Database
stringclasses 1
value | Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
| Condition Vector
stringlengths 199
239
|
|---|---|---|---|
Mattergen
|
DyBeSi2Rh
|
data_[Dy2Be2Si4Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.8977]
_cell_length_b [3.8977]
_cell_length_c [10.2452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [DyBeSi2Rh]
_chemical_formula_sum '[Dy2 Be2 Si4 Rh2]'
_cell_volume [155.6450]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.0000 0.0000 1.0
Be Be1 2 0.0000 0.5000 0.7500 1.0
Si Si2 4 0.0000 0.0000 0.3832 1.0
Rh Rh3 2 0.0000 0.5000 0.2500 1.0
]
|
[0.412,0.271,0.388,0.518,0.662,0.559,0.592,0.89,0.789,0.389,0.713,0.662,0.756,0.361,0.876,0.876,0.966,0.761,0.992,0.192,1.0,0.889,0.723,0.362,0.307,0.288,0.219,0.212,0.205,0.176,0.167,0.152,0.116,0.103,0.068,0.067,0.066,0.061,0.059,0.055]
|
Mattergen
|
In2SnBi2Au7
|
data_[In4Sn2Bi4Au14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1123]
_cell_length_b [5.8545]
_cell_length_c [16.2960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2SnBi2Au7]
_chemical_formula_sum '[In4 Sn2 Bi4 Au14]'
_cell_volume [580.7531]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0817 0.5000 0.2574 1.0
Sn Sn1 2 0.0000 0.0000 0.0000 1.0
Bi Bi2 4 0.1015 0.0000 0.4129 1.0
Au Au3 8 0.2047 0.2511 0.8609 1.0
Au Au4 4 0.1052 0.5000 0.4238 1.0
Au Au5 2 0.0000 0.5000 0.0000 1.0
]
|
[0.359,0.432,0.476,0.43,0.345,0.387,0.476,0.36,0.121,0.462,0.428,0.421,0.68,0.682,0.507,0.526,0.361,0.243,0.525,0.673,1.0,0.929,0.851,0.777,0.774,0.723,0.701,0.689,0.659,0.63,0.571,0.473,0.451,0.447,0.4,0.357,0.348,0.348,0.329,0.321]
|
Mattergen
|
NaHoZnSe3
|
data_[Na2Ho2Zn2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3727]
_cell_length_b [4.0905]
_cell_length_c [10.0879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaHoZnSe3]
_chemical_formula_sum '[Na2 Ho2 Zn2 Se6]'
_cell_volume [331.3517]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1905 0.2500 0.1775 1.0
Ho Ho1 2 0.3272 0.7500 0.8524 1.0
Zn Zn2 2 0.0802 0.2500 0.6026 1.0
Se Se3 2 0.0833 0.2500 0.8480 1.0
Se Se4 2 0.2240 0.7500 0.5451 1.0
Se Se5 2 0.4375 0.7500 0.1475 1.0
]
|
[0.135,0.341,0.347,0.487,0.307,0.492,0.516,0.271,0.385,0.102,0.434,0.482,0.413,0.589,0.441,0.364,0.512,0.541,0.708,0.303,1.0,0.432,0.328,0.318,0.293,0.158,0.156,0.153,0.143,0.134,0.103,0.099,0.095,0.094,0.076,0.076,0.074,0.069,0.062,0.055]
|
Mattergen
|
Ag2HgI4
|
data_[Ag4Hg2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.6243]
_cell_length_b [6.6243]
_cell_length_c [13.1555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ag2HgI4]
_chemical_formula_sum '[Ag4 Hg2 I8]'
_cell_volume [577.2761]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.5000 0.2500 1.0
Hg Hg1 2 0.0000 0.0000 0.5000 1.0
I I2 8 0.2488 0.2488 0.1248 1.0
]
|
[0.259,0.429,0.505,0.427,0.166,0.773,0.508,0.68,0.344,0.617,0.777,0.27,0.827,0.678,0.919,0.407,0.967,0.969,0.973,0.621,1.0,0.531,0.333,0.268,0.238,0.183,0.164,0.135,0.092,0.091,0.09,0.083,0.076,0.068,0.058,0.056,0.053,0.052,0.052,0.044]
|
Mattergen
|
BaSnO3
|
data_[Ba4Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0782]
_cell_length_b [4.2638]
_cell_length_c [6.3995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaSnO3]
_chemical_formula_sum '[Ba4 Sn4 O12]'
_cell_volume [384.1423]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1415 0.7500 0.4120 1.0
Sn Sn1 4 0.0848 0.2500 0.9298 1.0
O O2 4 0.0567 0.7500 0.9778 1.0
O O3 4 0.0842 0.2500 0.6251 1.0
O O4 4 0.1910 0.2500 0.1284 1.0
]
|
[0.288,0.351,0.281,0.279,0.471,0.53,0.261,0.318,0.377,0.367,0.31,0.608,0.526,0.399,0.446,0.322,0.727,0.648,0.556,0.629,1.0,0.495,0.477,0.376,0.301,0.283,0.281,0.258,0.251,0.249,0.24,0.227,0.217,0.205,0.203,0.178,0.166,0.159,0.148,0.146]
|
Mattergen
|
TbSmCoRu
|
data_[Tb2Sm2Co2Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.0326]
_cell_length_b [4.1997]
_cell_length_c [10.3957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TbSmCoRu]
_chemical_formula_sum '[Tb2 Sm2 Co2 Ru2]'
_cell_volume [176.0576]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.0000 0.8559 1.0
Sm Sm1 2 0.5000 0.0000 0.1460 1.0
Co Co2 2 0.0000 0.0000 0.5565 1.0
Ru Ru3 2 0.5000 0.0000 0.4416 1.0
]
|
[0.355,0.373,0.45,0.311,0.636,0.479,0.459,0.5,0.711,0.68,0.383,0.935,0.644,0.742,0.832,0.58,0.8,0.83,0.999,0.626,1.0,0.614,0.405,0.269,0.263,0.263,0.259,0.233,0.159,0.158,0.14,0.131,0.126,0.123,0.116,0.1,0.095,0.085,0.077,0.069]
|
Mattergen
|
HfGaCuTe3
|
data_[Hf2Ga2Cu2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2385]
_cell_length_b [4.0640]
_cell_length_c [10.4924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfGaCuTe3]
_chemical_formula_sum '[Hf2 Ga2 Cu2 Te6]'
_cell_volume [330.8667]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.2897 0.2500 0.8194 1.0
Ga Ga1 2 0.2954 0.7500 0.2954 1.0
Cu Cu2 2 0.0846 0.7500 0.5979 1.0
Te Te3 2 0.0528 0.7500 0.8385 1.0
Te Te4 2 0.2605 0.2500 0.5442 1.0
Te Te5 2 0.4338 0.2500 0.1245 1.0
]
|
[0.344,0.132,0.472,0.301,0.495,0.354,0.275,0.392,0.377,0.38,0.443,0.304,0.527,0.441,0.466,0.588,0.46,0.544,0.637,0.316,1.0,0.903,0.476,0.461,0.375,0.335,0.297,0.288,0.256,0.25,0.246,0.228,0.168,0.165,0.156,0.145,0.13,0.114,0.113,0.107]
|
Mattergen
|
Rb2AgBrCl6
|
data_[Rb4Ag2Br2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.3785]
_cell_length_b [7.3785]
_cell_length_c [11.6900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2AgBrCl6]
_chemical_formula_sum '[Rb4 Ag2 Br2 Cl12]'
_cell_volume [636.4267]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1.0
Ag Ag1 2 0.0000 0.0000 0.0000 1.0
Br Br2 2 0.0000 0.0000 0.5000 1.0
Cl Cl3 8 0.2372 0.2372 0.5000 1.0
Cl Cl4 4 0.0000 0.0000 0.2074 1.0
]
|
[0.254,0.382,0.519,0.268,0.463,0.34,0.318,0.549,0.658,0.437,0.69,0.555,0.189,0.74,0.612,0.168,0.721,0.619,0.919,0.896,1.0,0.627,0.437,0.412,0.405,0.387,0.215,0.205,0.204,0.178,0.174,0.173,0.111,0.104,0.094,0.087,0.087,0.087,0.086,0.081]
|
Mattergen
|
Nd3CdIn2
|
data_[Nd3Cd1In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7456]
_cell_length_b [3.7456]
_cell_length_c [12.3746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd3CdIn2]
_chemical_formula_sum '[Nd3 Cd1 In2]'
_cell_volume [173.6137]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.3350 1.0
Nd Nd1 1 0.0000 0.0000 0.0000 1.0
Cd Cd2 1 0.5000 0.5000 0.5000 1.0
In In3 2 0.5000 0.5000 0.1696 1.0
]
|
[0.359,0.376,0.662,0.628,0.54,0.751,0.488,0.815,0.893,0.902,0.973,0.791,0.264,0.239,0.45,0.561,0.597,0.609,0.808,0.947,1.0,0.441,0.338,0.197,0.157,0.115,0.106,0.089,0.071,0.069,0.058,0.049,0.012,0.008,0.006,0.004,0.003,0.003,0.003,0.002]
|
Mattergen
|
La2CuP4Ir3
|
data_[La2Cu1P4Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2603]
_cell_length_b [4.2603]
_cell_length_c [9.5352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [La2CuP4Ir3]
_chemical_formula_sum '[La2 Cu1 P4 Ir3]'
_cell_volume [173.0665]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.7556 1.0
Cu Cu1 1 0.5000 0.5000 0.5000 1.0
P P2 2 0.0000 0.5000 0.3661 1.0
P P3 1 0.0000 0.0000 0.0000 1.0
P P4 1 0.5000 0.5000 0.0000 1.0
Ir Ir5 2 0.0000 0.5000 0.1101 1.0
Ir Ir6 1 0.0000 0.0000 0.5000 1.0
]
|
[0.391,0.471,0.346,0.392,0.626,0.312,0.329,0.684,0.739,0.541,0.574,0.584,0.811,0.98,0.775,0.785,0.312,0.811,0.574,0.254,1.0,0.751,0.68,0.664,0.522,0.415,0.288,0.248,0.218,0.199,0.165,0.157,0.154,0.154,0.135,0.135,0.135,0.121,0.107,0.101]
|
Mattergen
|
TmBO3
|
data_[Tm6B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.9580]
_cell_length_b [4.9580]
_cell_length_c [16.4293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [TmBO3]
_chemical_formula_sum '[Tm6 B6 O18]'
_cell_volume [349.7573]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 6 0.0000 0.0000 0.0000 1.0
B B1 6 0.0000 0.0000 0.2500 1.0
O O2 18 0.0000 0.2802 0.7500 1.0
]
|
[0.26,0.335,0.551,0.403,0.484,0.644,0.546,0.683,0.531,0.724,0.828,0.942,0.695,0.67,0.957,0.89,0.931,0.363,0.832,0.908,1.0,0.865,0.404,0.359,0.274,0.225,0.216,0.183,0.182,0.111,0.105,0.095,0.083,0.082,0.08,0.079,0.079,0.078,0.07,0.066]
|
Mattergen
|
HfTi5In7
|
data_[Hf2Ti10In14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.8228]
_cell_length_b [9.6064]
_cell_length_c [9.9720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [HfTi5In7]
_chemical_formula_sum '[Hf2 Ti10 In14]'
_cell_volume [557.8011]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.0000 0.0603 1.0
Ti Ti1 8 0.2439 0.2332 0.2374 1.0
Ti Ti2 2 0.0000 0.5000 0.7342 1.0
In In3 4 0.0000 0.3141 0.9837 1.0
In In4 4 0.0000 0.3194 0.4909 1.0
In In5 2 0.0000 0.0000 0.3577 1.0
In In6 2 0.0000 0.0000 0.7139 1.0
In In7 2 0.0000 0.5000 0.2353 1.0
]
|
[0.408,0.354,0.45,0.341,0.316,0.47,0.4,0.45,0.753,0.403,0.397,0.286,0.416,0.401,0.741,0.434,0.651,0.702,0.615,0.344,1.0,0.96,0.951,0.814,0.563,0.449,0.425,0.402,0.364,0.352,0.351,0.332,0.318,0.29,0.276,0.271,0.241,0.222,0.202,0.196]
|
Mattergen
|
ZnSnIrRh
|
data_[Zn4Sn4Ir4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2986]
_cell_length_b [6.2986]
_cell_length_c [6.2986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnSnIrRh]
_chemical_formula_sum '[Zn4 Sn4 Ir4 Rh4]'
_cell_volume [249.8779]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2500 0.2500 0.7500 1.0
Sn Sn1 4 0.2500 0.2500 0.2500 1.0
Ir Ir2 4 0.0000 0.0000 0.5000 1.0
Rh Rh3 4 0.0000 0.0000 0.0000 1.0
]
|
[0.45,0.819,0.651,0.974,0.272,0.315,0.532,0.717,0.737,0.878,0.878,0.557,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.344,0.169,0.114,0.093,0.056,0.052,0.023,0.02,0.018,0.018,0.015,-100,-100,-100,-100,-100,-100,-100,-100]
|
Mattergen
|
MgZnAu2
|
data_[Mg1Zn1Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6941]
_cell_length_b [4.6941]
_cell_length_c [3.1194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgZnAu2]
_chemical_formula_sum '[Mg1 Zn1 Au2]'
_cell_volume [68.7344]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.5000 1.0
Zn Zn1 1 0.5000 0.5000 0.5000 1.0
Au Au2 2 0.0000 0.5000 0.0000 1.0
]
|
[0.441,0.426,0.298,0.78,0.318,0.539,0.615,0.809,0.949,0.695,0.705,0.736,0.658,0.913,0.991,0.21,0.982,0.384,0.584,0.479,1.0,0.548,0.499,0.372,0.214,0.211,0.189,0.168,0.114,0.101,0.097,0.086,0.077,0.062,0.043,0.027,0.022,0.013,0.007,0.007]
|
Mattergen
|
Ce(Mg2Sn)2
|
data_[Ce2Mg8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.6801]
_cell_length_b [8.6801]
_cell_length_c [4.5794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ce(Mg2Sn)2]
_chemical_formula_sum '[Ce2 Mg8 Sn4]'
_cell_volume [345.0301]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.5000 1.0
Mg Mg1 8 0.0963 0.3495 0.0000 1.0
Sn Sn2 4 0.2015 0.7985 0.0000 1.0
]
|
[0.335,0.408,0.269,0.323,0.425,0.16,0.677,0.437,0.255,0.477,0.552,0.663,0.391,0.63,0.63,0.362,0.492,0.598,0.979,0.763,1.0,0.519,0.51,0.466,0.389,0.343,0.292,0.29,0.29,0.268,0.216,0.206,0.197,0.189,0.189,0.137,0.128,0.115,0.114,0.111]
|
Mattergen
|
Tl2Hg2I7
|
data_[Tl4Hg4I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1136]
_cell_length_b [13.6070]
_cell_length_c [7.4560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Hg2I7]
_chemical_formula_sum '[Tl4 Hg4 I14]'
_cell_volume [1115.8009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.2966 0.0000 1.0
Hg Hg1 4 0.2478 0.5000 0.5831 1.0
I I2 8 0.2454 0.3213 0.7747 1.0
I I3 4 0.0987 0.5000 0.2422 1.0
I I4 2 0.0000 0.0000 0.5000 1.0
]
|
[0.197,0.293,0.186,0.369,0.208,0.468,0.362,0.278,0.462,0.406,0.335,0.376,0.115,0.432,0.291,0.418,0.442,0.301,0.447,0.397,1.0,0.455,0.434,0.392,0.35,0.293,0.243,0.237,0.235,0.225,0.221,0.2,0.198,0.197,0.191,0.171,0.159,0.144,0.138,0.136]
|
Mattergen
|
V5Ga4H
|
data_[V10Ga8H2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.5695]
_cell_length_b [8.5695]
_cell_length_c [3.5608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [V5Ga4H]
_chemical_formula_sum '[V10 Ga8 H2]'
_cell_volume [261.4947]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1720 0.1720 0.0000 1.0
V V1 2 0.0000 0.0000 0.5000 1.0
Ga Ga2 8 0.0000 0.3164 0.5000 1.0
H H3 2 0.0000 0.0000 0.0000 1.0
]
|
[0.45,0.499,0.886,0.783,0.57,0.726,0.993,0.973,0.382,0.328,0.665,0.665,0.712,0.469,0.301,0.928,0.961,0.607,0.367,0.67,1.0,0.358,0.213,0.17,0.125,0.101,0.092,0.087,0.036,0.028,0.025,0.025,0.022,0.018,0.017,0.012,0.01,0.009,0.009,0.009]
|
Mattergen
|
LaTb3(BO3)4
|
data_[La3Tb9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tb 1.1000 1.7500 0.9815
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [10.2421]
_cell_length_b [10.2421]
_cell_length_c [8.6589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [LaTb3(BO3)4]
_chemical_formula_sum '[La3 Tb9 B12 O36]'
_cell_volume [786.6334]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 9 0.0000 0.5356 0.0000 1.0
La La1 3 0.0000 0.0000 0.0000 1.0
B B2 9 0.0000 0.4632 0.5000 1.0
B B3 3 0.0000 0.0000 0.5000 1.0
O O4 18 0.0037 0.1994 0.1723 1.0
O O5 9 0.0000 0.5982 0.5000 1.0
O O6 9 0.0000 0.8649 0.5000 1.0
]
|
[0.25,0.32,0.527,0.389,0.519,0.467,0.469,0.192,0.511,0.317,0.621,0.657,0.634,0.637,0.344,0.597,0.423,0.84,0.629,0.655,1.0,0.993,0.356,0.317,0.251,0.213,0.183,0.138,0.138,0.135,0.124,0.102,0.087,0.086,0.084,0.084,0.073,0.072,0.07,0.069]
|
Mattergen
|
BaIn5Pt2
|
data_[Ba2In10Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5277]
_cell_length_b [8.0435]
_cell_length_c [11.1025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaIn5Pt2]
_chemical_formula_sum '[Ba2 In10 Pt4]'
_cell_volume [404.3367]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
In In1 8 0.0000 0.1946 0.3457 1.0
In In2 2 0.0000 0.5000 0.0000 1.0
Pt Pt3 4 0.0000 0.5000 0.2383 1.0
]
|
[0.342,0.438,0.347,0.434,0.442,0.308,0.637,0.471,0.441,0.177,0.609,0.295,0.25,0.568,0.501,0.787,0.246,0.151,0.913,0.686,1.0,0.86,0.809,0.682,0.652,0.632,0.572,0.526,0.483,0.456,0.218,0.204,0.2,0.195,0.193,0.186,0.179,0.162,0.158,0.152]
|
Mattergen
|
Mg2TaInO6
|
data_[Mg6Ta3In3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.3008]
_cell_length_b [5.3008]
_cell_length_c [14.3021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mg2TaInO6]
_chemical_formula_sum '[Mg6 Ta3 In3 O18]'
_cell_volume [348.0210]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.4784 1.0
Mg Mg1 3 0.0000 0.0000 0.9779 1.0
Ta Ta2 3 0.0000 0.0000 0.6853 1.0
In In3 3 0.0000 0.0000 0.1920 1.0
O O4 9 0.0090 0.7148 0.5870 1.0
O O5 9 0.0271 0.3408 0.7480 1.0
]
|
[0.256,0.352,0.376,0.573,0.523,0.658,0.459,0.605,0.672,0.613,0.226,0.889,0.927,0.764,0.985,0.432,0.85,0.843,0.817,0.419,1.0,0.666,0.511,0.373,0.262,0.248,0.193,0.182,0.181,0.109,0.094,0.09,0.087,0.083,0.08,0.079,0.078,0.076,0.073,0.069]
|
Mattergen
|
CaEuGaSn
|
data_[Ca4Eu4Ga4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Eu 1.2000 1.8500 1.1985
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5718]
_cell_length_b [7.5718]
_cell_length_c [7.5718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaEuGaSn]
_chemical_formula_sum '[Ca4 Eu4 Ga4 Sn4]'
_cell_volume [434.1056]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2500 0.2500 0.2500 1.0
Eu Eu1 4 0.2500 0.2500 0.7500 1.0
Ga Ga2 4 0.0000 0.0000 0.0000 1.0
Sn Sn3 4 0.0000 0.0000 0.5000 1.0
]
|
[0.372,0.665,0.226,0.534,0.891,0.439,0.781,0.585,0.823,0.71,0.71,0.997,0.931,0.837,0.837,0.944,0.602,-100,-100,-100,1.0,0.371,0.208,0.18,0.162,0.123,0.115,0.055,0.043,0.043,0.043,0.042,0.016,0.0,0.0,0.0,0.0,-100,-100,-100]
|
Mattergen
|
TbFe2SiC
|
data_[Tb4Fe8Si4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7792]
_cell_length_b [10.4481]
_cell_length_c [6.7368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbFe2SiC]
_chemical_formula_sum '[Tb4 Fe8 Si4 C4]'
_cell_volume [266.0070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.4484 0.7500 1.0
Fe Fe1 8 0.0000 0.1654 0.5633 1.0
Si Si2 4 0.0000 0.2708 0.2500 1.0
C C3 4 0.0000 0.0000 0.0000 1.0
]
|
[0.408,0.417,0.41,0.389,0.351,0.535,0.488,0.732,0.691,0.278,0.604,0.315,0.746,0.676,0.294,0.768,0.653,0.239,0.189,0.914,1.0,0.554,0.491,0.467,0.287,0.264,0.24,0.22,0.21,0.204,0.181,0.175,0.127,0.117,0.116,0.113,0.101,0.098,0.096,0.092]
|
Mattergen
|
Pr2InNi2Pd5
|
data_[Pr4In2Ni4Pd10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.4384]
_cell_length_b [9.4384]
_cell_length_c [4.0628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Pr2InNi2Pd5]
_chemical_formula_sum '[Pr4 In2 Ni4 Pd10]'
_cell_volume [361.9258]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1717 0.6717 0.0000 1.0
In In1 2 0.0000 0.0000 0.0000 1.0
Ni Ni2 4 0.1240 0.3760 0.0000 1.0
Pd Pd3 8 0.0701 0.2087 0.5000 1.0
Pd Pd4 2 0.0000 0.5000 0.5000 1.0
]
|
[0.415,0.437,0.339,0.456,0.496,0.387,0.678,0.476,0.86,0.451,0.706,0.751,0.493,0.705,0.832,0.832,0.687,0.971,0.971,0.742,1.0,0.388,0.31,0.296,0.29,0.228,0.211,0.172,0.114,0.112,0.104,0.098,0.092,0.079,0.075,0.075,0.064,0.058,0.058,0.057]
|
Mattergen
|
Li4Dy3BiSe8
|
data_[Li12Dy9Bi3Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1878]
_cell_length_b [8.1878]
_cell_length_c [19.5647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Dy3BiSe8]
_chemical_formula_sum '[Li12 Dy9 Bi3 Se24]'
_cell_volume [1135.8942]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1.0
Li Li1 3 -0.0000 -0.0000 0.5000 1.0
Dy Dy2 9 0.0000 0.5000 0.0000 1.0
Bi Bi3 3 0.0000 0.0000 0.0000 1.0
Se Se4 18 0.0055 0.5028 0.2478 1.0
Se Se5 6 0.0000 0.0000 0.2496 1.0
]
|
[0.346,0.151,0.284,0.492,0.5,0.379,0.612,0.814,0.827,0.517,0.911,0.722,0.457,0.692,0.905,0.575,0.627,0.93,0.634,0.783,1.0,0.533,0.412,0.379,0.359,0.214,0.198,0.17,0.162,0.154,0.126,0.12,0.1,0.082,0.064,0.061,0.061,0.06,0.05,0.049]
|
Mattergen
|
Ba2H6PdRu
|
data_[Ba2H6Pd1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4913]
_cell_length_b [5.4913]
_cell_length_c [5.5444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba2H6PdRu]
_chemical_formula_sum '[Ba2 H6 Pd1 Ru1]'
_cell_volume [144.7891]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.7575 1.0
H H1 6 0.1473 0.2946 0.1864 1.0
Ru Ru2 1 0.0000 0.0000 0.0000 1.0
Pd Pd3 1 0.0000 0.0000 0.5000 1.0
]
|
[0.362,0.274,0.417,0.683,0.562,0.459,0.596,0.647,0.856,0.896,0.207,0.759,0.591,0.821,0.817,0.709,0.997,0.751,0.923,0.42,1.0,0.936,0.709,0.333,0.305,0.253,0.219,0.187,0.162,0.152,0.135,0.118,0.112,0.087,0.087,0.066,0.061,0.039,0.033,0.017]
|
Mattergen
|
La2Ni3Sb4Pd
|
data_[La2Ni3Sb4Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.5666]
_cell_length_b [4.5666]
_cell_length_c [10.1147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [La2Ni3Sb4Pd]
_chemical_formula_sum '[La2 Ni3 Sb4 Pd1]'
_cell_volume [210.9326]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.7452 1.0
Ni Ni1 2 0.0000 0.5000 0.1165 1.0
Ni Ni2 1 0.0000 0.0000 0.5000 1.0
Sb Sb3 2 0.0000 0.5000 0.3662 1.0
Sb Sb4 1 0.0000 0.0000 0.0000 1.0
Sb Sb5 1 0.5000 0.5000 0.0000 1.0
Pd Pd6 1 0.5000 0.5000 0.5000 1.0
]
|
[0.366,0.439,0.367,0.582,0.749,0.634,0.506,0.547,0.721,0.69,0.982,0.993,0.843,0.307,0.901,0.944,0.75,0.323,0.601,0.874,1.0,0.694,0.546,0.29,0.243,0.23,0.207,0.194,0.167,0.132,0.124,0.099,0.086,0.085,0.079,0.073,0.066,0.055,0.052,0.048]
|
Mattergen
|
NaLiZn2F8
|
data_[Na2Li2Zn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1360]
_cell_length_b [6.5283]
_cell_length_c [6.4677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaLiZn2F8]
_chemical_formula_sum '[Na2 Li2 Zn4 F16]'
_cell_volume [300.0168]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1.0
Li Li1 2 0.0000 0.0000 0.0000 1.0
Zn Zn2 4 0.0030 0.5000 0.7561 1.0
F F3 8 0.0045 0.2115 0.2297 1.0
F F4 4 0.1766 0.5000 0.4861 1.0
F F5 4 0.1911 0.5000 0.9888 1.0
]
|
[0.205,0.278,0.304,0.398,0.361,0.483,0.529,0.439,0.577,0.383,0.574,0.702,0.308,0.742,0.636,0.626,0.589,0.572,0.507,0.717,1.0,0.603,0.403,0.368,0.275,0.254,0.25,0.239,0.196,0.16,0.159,0.154,0.144,0.133,0.126,0.119,0.118,0.113,0.069,0.064]
|
Mattergen
|
ZnIn2Bi
|
data_[Zn1In2Bi1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5216]
_cell_length_b [3.5216]
_cell_length_c [8.5083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZnIn2Bi]
_chemical_formula_sum '[Zn1 In2 Bi1]'
_cell_volume [105.5159]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.5000 0.5000 0.0000 1.0
In In1 2 0.0000 0.0000 0.2115 1.0
Bi Bi2 1 0.5000 0.5000 0.5000 1.0
]
|
[0.367,0.401,0.699,0.305,0.577,0.633,0.541,0.351,0.671,0.472,0.77,0.116,0.93,0.974,0.954,0.663,0.689,0.85,0.797,0.998,1.0,0.439,0.307,0.246,0.154,0.15,0.122,0.101,0.095,0.09,0.083,0.082,0.079,0.071,0.066,0.06,0.06,0.049,0.043,0.037]
|
Mattergen
|
ErAl(GaS3)2
|
data_[Er4Al4Ga8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5627]
_cell_length_b [11.6735]
_cell_length_c [6.7823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ErAl(GaS3)2]
_chemical_formula_sum '[Er4 Al4 Ga8 S24]'
_cell_volume [933.6828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.1194 0.2500 1.0
Al Al1 4 0.0000 0.1968 0.7500 1.0
Ga Ga2 8 0.1751 0.4303 0.2065 1.0
S S3 8 0.1166 0.0700 0.6583 1.0
S S4 8 0.1221 0.2477 0.0689 1.0
S S5 8 0.1322 0.4144 0.5028 1.0
]
|
[0.265,0.251,0.295,0.118,0.217,0.315,0.477,0.171,0.362,0.305,0.311,0.571,0.167,0.373,0.268,0.356,0.404,0.577,0.455,0.501,1.0,0.599,0.536,0.494,0.409,0.408,0.383,0.319,0.268,0.247,0.247,0.245,0.242,0.242,0.228,0.208,0.203,0.198,0.179,0.172]
|
Mattergen
|
Na2Tm(HfS3)2
|
data_[Na4Tm2Hf4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4379]
_cell_length_b [11.2287]
_cell_length_c [7.1622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Tm(HfS3)2]
_chemical_formula_sum '[Na4 Tm2 Hf4 S12]'
_cell_volume [494.6969]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1636 0.0000 1.0
Tm Tm1 2 0.0000 0.0000 0.5000 1.0
Hf Hf2 4 0.0000 0.3336 0.5000 1.0
S S3 8 0.2438 0.1740 0.7170 1.0
S S4 4 0.2231 0.5000 0.7174 1.0
]
|
[0.144,0.363,0.31,0.366,0.502,0.322,0.544,0.461,0.312,0.393,0.289,0.501,0.667,0.541,0.323,0.464,0.564,0.562,0.634,0.565,1.0,0.487,0.26,0.24,0.184,0.155,0.154,0.139,0.133,0.113,0.107,0.091,0.081,0.078,0.078,0.067,0.066,0.065,0.062,0.062]
|
Mattergen
|
CaPrGe2Pt5
|
data_[Ca1Pr1Ge2Pt5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2887]
_cell_length_b [4.2887]
_cell_length_c [9.2979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaPrGe2Pt5]
_chemical_formula_sum '[Ca1 Pr1 Ge2 Pt5]'
_cell_volume [171.0165]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1.0
Pr Pr1 1 0.0000 0.0000 0.5000 1.0
Ge Ge2 2 0.5000 0.5000 0.1342 1.0
Pt Pt3 4 0.0000 0.5000 0.2696 1.0
Pt Pt4 1 0.5000 0.5000 0.5000 1.0
]
|
[0.393,0.468,0.106,0.463,0.807,0.651,0.679,0.212,0.43,0.755,0.74,0.852,0.831,0.549,0.518,0.544,0.911,0.874,0.481,0.23,1.0,0.424,0.337,0.252,0.25,0.16,0.142,0.137,0.131,0.122,0.087,0.086,0.078,0.065,0.057,0.054,0.05,0.047,0.039,0.039]
|
Mattergen
|
La2B2Ru2C
|
data_[La4B4Ru4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0909]
_cell_length_b [3.8148]
_cell_length_c [6.9337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2B2Ru2C]
_chemical_formula_sum '[La4 B4 Ru4 C2]'
_cell_volume [237.7897]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0639 0.5000 0.3218 1.0
B B1 4 0.2037 0.0000 0.7789 1.0
Ru Ru2 4 0.1993 0.0000 0.0899 1.0
C C3 2 0.0000 0.0000 0.0000 1.0
]
|
[0.401,0.376,0.355,0.371,0.282,0.296,0.424,0.53,0.286,0.651,0.68,0.367,0.443,0.712,0.667,0.629,0.368,0.661,0.592,0.454,1.0,0.844,0.703,0.383,0.362,0.322,0.309,0.287,0.266,0.249,0.241,0.214,0.182,0.176,0.167,0.159,0.157,0.145,0.138,0.136]
|
Mattergen
|
ReNi2Ir
|
data_[Re1Ni2Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Ni 1.9100 1.3500 0.7400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.6924]
_cell_length_b [3.7259]
_cell_length_c [5.1703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ReNi2Ir]
_chemical_formula_sum '[Re1 Ni2 Ir1]'
_cell_volume [51.8656]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 1 0.5000 0.0000 0.4947 1.0
Ni Ni1 1 0.0000 0.5000 0.2411 1.0
Ni Ni2 1 0.5000 0.0000 0.0153 1.0
Ir Ir3 1 0.0000 0.5000 0.7489 1.0
]
|
[0.46,0.473,0.543,0.191,0.796,0.328,0.543,0.949,0.975,0.419,0.501,0.958,0.967,0.999,0.776,0.814,0.704,0.772,0.58,0.863,1.0,0.916,0.613,0.447,0.386,0.319,0.308,0.245,0.227,0.17,0.165,0.121,0.118,0.112,0.104,0.089,0.081,0.077,0.055,0.046]
|
Mattergen
|
CsEuBr3
|
data_[Cs1Eu1Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Eu 1.2000 1.8500 1.1985
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.0017]
_cell_length_b [6.0017]
_cell_length_c [6.0017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsEuBr3]
_chemical_formula_sum '[Cs1 Eu1 Br3]'
_cell_volume [216.1872]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1.0
Eu Eu1 1 0.5000 0.5000 0.5000 1.0
Br Br2 3 0.0000 0.5000 0.5000 1.0
]
|
[0.331,0.473,0.233,0.286,0.779,0.408,0.587,0.867,0.164,0.638,0.56,0.533,0.687,0.371,0.909,0.909,0.734,0.734,0.757,0.504,1.0,0.74,0.671,0.356,0.335,0.327,0.26,0.251,0.205,0.178,0.156,0.153,0.121,0.117,0.099,0.099,0.089,0.089,0.063,0.062]
|
Mattergen
|
KSi(AgS2)2
|
data_[K2Si2Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.7052]
_cell_length_b [6.7052]
_cell_length_c [8.1081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [KSi(AgS2)2]
_chemical_formula_sum '[K2 Si2 Ag4 S8]'
_cell_volume [364.5349]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1.0
Si Si1 2 0.0000 0.0000 0.5000 1.0
Ag Ag2 4 0.0000 0.5000 0.2500 1.0
S S3 8 0.1874 0.8126 0.6465 1.0
]
|
[0.322,0.538,0.422,0.295,0.208,0.586,0.244,0.474,0.386,0.492,0.354,0.846,0.688,0.884,0.982,0.543,0.702,0.667,0.608,0.809,1.0,0.45,0.318,0.255,0.255,0.247,0.188,0.145,0.109,0.108,0.097,0.095,0.094,0.091,0.086,0.077,0.072,0.07,0.069,0.066]
|
Mattergen
|
Y3(Ho2In)2
|
data_[Y6Ho8In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5961]
_cell_length_b [5.2978]
_cell_length_c [8.4115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3(Ho2In)2]
_chemical_formula_sum '[Y6 Ho8 In4]'
_cell_volume [541.2509]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0765 0.5000 0.3456 1.0
Y Y1 2 0.0000 0.0000 0.0000 1.0
Ho Ho2 4 0.1220 0.0000 0.6573 1.0
Ho Ho3 4 0.1701 0.5000 0.9647 1.0
In In4 4 0.2127 0.0000 0.3169 1.0
]
|
[0.356,0.352,0.376,0.368,0.534,0.479,0.621,0.66,0.658,0.652,0.335,0.645,0.744,0.621,0.735,0.162,0.462,0.611,0.803,0.898,1.0,0.982,0.46,0.414,0.289,0.193,0.178,0.168,0.162,0.131,0.119,0.117,0.096,0.083,0.081,0.078,0.073,0.071,0.067,0.062]
|
Mattergen
|
La2TmIn2
|
data_[La4Tm2In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.0942]
_cell_length_b [7.0870]
_cell_length_c [8.7012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La2TmIn2]
_chemical_formula_sum '[La4 Tm2 In4]'
_cell_volume [314.1405]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.5000 0.1882 1.0
Tm Tm1 2 0.0000 0.0000 0.0000 1.0
In In2 4 0.0000 0.2183 0.5000 1.0
]
|
[0.361,0.331,0.392,0.371,0.691,0.694,0.553,0.548,0.396,0.683,0.227,0.806,0.362,0.666,0.936,0.711,0.573,0.279,0.461,0.525,1.0,0.88,0.385,0.271,0.26,0.192,0.191,0.182,0.165,0.156,0.143,0.126,0.123,0.121,0.112,0.107,0.104,0.102,0.088,0.08]
|
Mattergen
|
DyErTeO2
|
data_[Dy2Er2Te2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7609]
_cell_length_b [4.0555]
_cell_length_c [7.7011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [DyErTeO2]
_chemical_formula_sum '[Dy2 Er2 Te2 O4]'
_cell_volume [202.4110]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.3311 0.7500 0.0778 1.0
Er Er1 2 0.3397 0.7500 0.5889 1.0
Te Te2 2 0.0474 0.2500 0.7576 1.0
O O3 2 0.4807 0.2500 0.1233 1.0
O O4 2 0.4924 0.2500 0.6202 1.0
]
|
[0.346,0.346,0.288,0.394,0.365,0.365,0.497,0.616,0.616,0.525,0.465,0.666,0.666,0.152,0.745,0.299,0.278,0.671,0.698,0.337,1.0,0.981,0.935,0.88,0.668,0.595,0.435,0.39,0.383,0.366,0.315,0.285,0.27,0.254,0.25,0.238,0.222,0.203,0.195,0.188]
|
Mattergen
|
Pr2Pd5Au4
|
data_[Pr8Pd20Au16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.6016]
_cell_length_b [9.3043]
_cell_length_c [17.7661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Pr2Pd5Au4]
_chemical_formula_sum '[Pr8 Pd20 Au16]'
_cell_volume [925.9517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0000 0.0000 0.1285 1.0
Pd Pd1 8 0.2500 0.2500 0.0000 1.0
Pd Pd2 8 0.2500 0.2500 0.2500 1.0
Pd Pd3 4 0.0000 0.0000 0.5000 1.0
Au Au4 16 0.0000 0.1610 0.3717 1.0
]
|
[0.422,0.405,0.371,0.451,0.465,0.222,0.546,0.928,0.476,0.213,0.355,0.665,0.77,0.706,0.212,0.75,0.488,0.902,0.802,0.709,1.0,0.955,0.58,0.545,0.479,0.339,0.28,0.27,0.266,0.228,0.228,0.227,0.224,0.216,0.216,0.199,0.19,0.147,0.147,0.139]
|
Mattergen
|
CsErCuI5
|
data_[Cs4Er4Cu4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2806]
_cell_length_b [13.3770]
_cell_length_c [11.3532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsErCuI5]
_chemical_formula_sum '[Cs4 Er4 Cu4 I20]'
_cell_volume [1431.7501]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3548 0.7500 1.0
Er Er1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.3076 0.2500 1.0
I I3 8 0.1050 0.2050 0.1103 1.0
I I4 8 0.2013 0.4196 0.4278 1.0
I I5 4 0.0000 0.0734 0.7500 1.0
]
|
[0.278,0.191,0.272,0.3,0.128,0.445,0.371,0.209,0.311,0.388,0.42,0.324,0.302,0.24,0.361,0.245,0.368,0.592,0.495,0.548,1.0,0.89,0.535,0.51,0.51,0.418,0.412,0.389,0.317,0.284,0.254,0.226,0.22,0.219,0.211,0.207,0.204,0.2,0.2,0.188]
|
Mattergen
|
Cs3VCl6
|
data_[Cs6V2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.9888]
_cell_length_b [7.9888]
_cell_length_c [11.9821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs3VCl6]
_chemical_formula_sum '[Cs6 V2 Cl12]'
_cell_volume [764.7042]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2500 1.0
Cs Cs1 2 0.0000 0.0000 0.5000 1.0
V V2 2 0.0000 0.0000 0.0000 1.0
Cl Cl3 8 0.0000 0.2951 0.0000 1.0
Cl Cl4 4 0.0000 0.0000 0.2117 1.0
]
|
[0.247,0.24,0.43,0.417,0.331,0.352,0.374,0.655,0.289,0.505,0.614,0.67,0.565,0.568,0.39,0.49,0.537,0.761,0.298,0.679,1.0,0.835,0.561,0.437,0.337,0.221,0.212,0.203,0.203,0.191,0.188,0.179,0.172,0.167,0.151,0.15,0.134,0.085,0.079,0.077]
|
Mattergen
|
SrNiP2Ir
|
data_[Sr2Ni2P4Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9435]
_cell_length_b [3.9435]
_cell_length_c [11.5489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [SrNiP2Ir]
_chemical_formula_sum '[Sr2 Ni2 P4 Ir2]'
_cell_volume [179.6029]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1.0
Ni Ni1 2 0.0000 0.5000 0.2500 1.0
P P2 4 0.0000 0.0000 0.3556 1.0
Ir Ir3 2 0.0000 0.5000 0.7500 1.0
]
|
[0.397,0.17,0.265,0.361,0.511,0.647,0.344,0.502,0.628,0.872,0.639,0.542,0.506,0.746,0.583,0.921,0.842,0.741,0.941,0.357,1.0,0.604,0.452,0.434,0.367,0.326,0.282,0.23,0.209,0.202,0.17,0.126,0.12,0.117,0.117,0.116,0.087,0.08,0.075,0.066]
|
Mattergen
|
Ce2NbAs3Rh4
|
data_[Ce2Nb1As3Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1636]
_cell_length_b [4.1636]
_cell_length_c [10.6991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ce2NbAs3Rh4]
_chemical_formula_sum '[Ce2 Nb1 As3 Rh4]'
_cell_volume [185.4758]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.5000 0.7630 1.0
Nb Nb1 1 0.5000 0.5000 0.5000 1.0
As As2 2 0.0000 0.5000 0.1348 1.0
As As3 1 0.0000 0.0000 0.5000 1.0
Rh Rh4 2 0.0000 0.5000 0.3629 1.0
Rh Rh5 1 0.0000 0.0000 0.0000 1.0
Rh Rh6 1 0.5000 0.5000 0.0000 1.0
]
|
[0.386,0.483,0.367,0.531,0.619,0.824,0.74,0.509,0.702,0.961,0.337,0.675,0.905,0.99,0.921,0.782,0.813,0.372,0.622,0.302,1.0,0.559,0.501,0.277,0.224,0.214,0.202,0.2,0.181,0.121,0.096,0.09,0.071,0.061,0.055,0.052,0.049,0.048,0.044,0.04]
|
Mattergen
|
Ba(TlHg)2
|
data_[Ba2Tl4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0265]
_cell_length_b [5.0265]
_cell_length_c [13.2519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba(TlHg)2]
_chemical_formula_sum '[Ba2 Tl4 Hg4]'
_cell_volume [334.8174]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
Tl Tl1 4 0.0000 0.5000 0.2500 1.0
Hg Hg2 4 0.0000 0.0000 0.3905 1.0
]
|
[0.317,0.397,0.412,0.427,0.299,0.594,0.665,0.571,0.723,0.21,0.503,0.753,0.148,0.853,0.962,0.615,0.878,0.859,0.841,0.616,1.0,0.652,0.556,0.328,0.326,0.254,0.254,0.234,0.222,0.219,0.161,0.159,0.138,0.126,0.112,0.105,0.105,0.088,0.076,0.072]
|
Mattergen
|
Na3Tm3CrO8
|
data_[Na9Tm9Cr3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.5459]
_cell_length_b [6.5459]
_cell_length_c [16.6088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na3Tm3CrO8]
_chemical_formula_sum '[Na9 Tm9 Cr3 O24]'
_cell_volume [616.3211]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.0000 0.5000 0.5000 1.0
Tm Tm1 9 0.0000 0.5000 0.0000 1.0
Cr Cr2 3 0.0000 0.0000 0.0000 1.0
O O3 18 0.0341 0.5170 0.7311 1.0
O O4 6 0.0000 0.0000 0.2640 1.0
]
|
[0.178,0.427,0.371,0.356,0.625,0.609,0.654,0.557,0.359,0.466,0.737,0.211,0.78,0.723,0.744,0.785,0.915,0.735,0.867,0.303,1.0,0.668,0.449,0.435,0.21,0.208,0.188,0.179,0.177,0.168,0.148,0.127,0.1,0.086,0.068,0.067,0.06,0.056,0.055,0.054]
|
Mattergen
|
NdAlZnCu2
|
data_[Nd2Al2Zn2Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0483]
_cell_length_b [4.0483]
_cell_length_c [11.0299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NdAlZnCu2]
_chemical_formula_sum '[Nd2 Al2 Zn2 Cu4]'
_cell_volume [180.7679]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1.0
Al Al1 2 0.0000 0.5000 0.7500 1.0
Zn Zn2 2 0.0000 0.5000 0.2500 1.0
Cu Cu3 4 0.0000 0.0000 0.3876 1.0
]
|
[0.393,0.366,0.497,0.521,0.63,0.347,0.743,0.849,0.724,0.26,0.946,0.179,0.664,0.934,0.833,0.755,0.361,0.823,0.627,0.508,1.0,0.844,0.527,0.482,0.347,0.337,0.319,0.202,0.164,0.139,0.133,0.106,0.1,0.083,0.074,0.062,0.055,0.053,0.048,0.048]
|
Mattergen
|
SmErZnAu
|
data_[Sm4Er4Zn4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.2362]
_cell_length_b [7.2362]
_cell_length_c [7.2362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SmErZnAu]
_chemical_formula_sum '[Sm4 Er4 Zn4 Au4]'
_cell_volume [378.9100]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.2500 0.2500 0.2500 1.0
Er Er1 4 0.2500 0.2500 0.7500 1.0
Zn Zn2 4 0.0000 0.0000 0.0000 1.0
Au Au3 4 0.0000 0.0000 0.5000 1.0
]
|
[0.39,0.699,0.561,0.941,0.824,0.236,0.46,0.615,0.868,0.747,0.747,0.985,0.273,0.632,0.481,0.883,0.883,0.999,-100,-100,1.0,0.368,0.179,0.164,0.114,0.106,0.062,0.027,0.022,0.021,0.021,0.009,0.008,0.003,0.002,0.001,0.001,0.001,-100,-100]
|
Mattergen
|
MnNbFeGe
|
data_[Mn4Nb4Fe4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9359]
_cell_length_b [5.9359]
_cell_length_c [5.9359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnNbFeGe]
_chemical_formula_sum '[Mn4 Nb4 Fe4 Ge4]'
_cell_volume [209.1483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1.0
Nb Nb1 4 0.2500 0.2500 0.7500 1.0
Fe Fe2 4 0.0000 0.0000 0.0000 1.0
Ge Ge3 4 0.2500 0.2500 0.2500 1.0
]
|
[0.479,0.878,0.696,0.335,0.789,0.594,0.289,0.567,0.766,0.943,0.943,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.307,0.156,0.05,0.021,0.015,0.014,0.006,0.002,0.002,0.002,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
Mattergen
|
Ca2PrTaO6
|
data_[Ca4Pr2Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0054]
_cell_length_b [5.9521]
_cell_length_c [5.8162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2PrTaO6]
_chemical_formula_sum '[Ca4 Pr2 Ta2 O12]'
_cell_volume [289.3256]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2478 0.0000 0.7112 1.0
Pr Pr1 2 0.0000 0.0000 0.0000 1.0
Ta Ta2 2 0.0000 0.5000 0.5000 1.0
O O3 8 0.0772 0.2648 0.3516 1.0
O O4 4 0.2202 0.5000 0.8580 1.0
]
|
[0.237,0.332,0.342,0.484,0.334,0.236,0.342,0.595,0.597,0.613,0.596,0.481,0.592,0.55,0.536,0.589,0.537,0.539,0.69,0.412,1.0,0.928,0.909,0.467,0.445,0.431,0.319,0.247,0.202,0.198,0.195,0.192,0.167,0.152,0.134,0.128,0.116,0.115,0.112,0.105]
|
Mattergen
|
Rb3Hg5Bi2
|
data_[Rb12Hg20Bi8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.4871]
_cell_length_b [16.5021]
_cell_length_c [7.7671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Rb3Hg5Bi2]
_chemical_formula_sum '[Rb12 Hg20 Bi8]'
_cell_volume [1600.5179]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2154 0.3729 0.0000 1.0
Rb Rb1 4 0.0000 0.0000 0.2500 1.0
Hg Hg2 8 0.0000 0.2246 0.2500 1.0
Hg Hg3 8 0.0920 0.3585 0.5000 1.0
Hg Hg4 4 0.0000 0.5000 0.2500 1.0
Bi Bi5 8 0.1618 0.1513 0.0000 1.0
]
|
[0.352,0.191,0.3,0.295,0.288,0.158,0.41,0.348,0.401,0.119,0.461,0.52,0.395,0.099,0.323,0.387,0.283,0.672,0.473,0.654,1.0,0.539,0.516,0.449,0.445,0.379,0.367,0.33,0.289,0.261,0.227,0.221,0.211,0.198,0.197,0.148,0.137,0.133,0.129,0.128]
|
Mattergen
|
Rb2Tm2SbSe6
|
data_[Rb4Tm4Sb2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1017]
_cell_length_b [12.3172]
_cell_length_c [8.5990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Tm2SbSe6]
_chemical_formula_sum '[Rb4 Tm4 Sb2 Se12]'
_cell_volume [722.8339]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1670 0.0000 1.0
Tm Tm1 4 0.0000 0.3325 0.5000 1.0
Sb Sb2 2 0.0000 0.0000 0.5000 1.0
Se Se3 8 0.2289 0.1644 0.6899 1.0
Se Se4 4 0.2343 0.5000 0.6886 1.0
]
|
[0.322,0.119,0.322,0.491,0.428,0.398,0.49,0.596,0.429,0.531,0.398,0.667,0.597,0.239,0.8,0.799,0.8,0.647,0.495,0.531,1.0,0.958,0.497,0.348,0.325,0.219,0.174,0.174,0.164,0.129,0.111,0.089,0.088,0.074,0.073,0.073,0.071,0.067,0.066,0.064]
|
Mattergen
|
Ba2GeCl6
|
data_[Ba4Ge2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.8781]
_cell_length_b [6.8781]
_cell_length_c [13.6309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba2GeCl6]
_chemical_formula_sum '[Ba4 Ge2 Cl12]'
_cell_volume [644.8543]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.3334 1.0
Ge Ge1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 8 0.1846 0.8154 0.1488 1.0
Cl Cl3 4 0.2186 0.7814 0.5000 1.0
]
|
[0.203,0.391,0.261,0.492,0.411,0.298,0.489,0.615,0.655,0.461,0.441,0.863,0.653,0.768,0.796,0.796,0.578,0.288,0.631,0.323,1.0,0.86,0.58,0.37,0.269,0.212,0.195,0.15,0.141,0.14,0.137,0.121,0.11,0.107,0.102,0.102,0.094,0.089,0.08,0.077]
|
Mattergen
|
Er2Hf(TlTe2)3
|
data_[Er4Hf2Tl6Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4784]
_cell_length_b [12.9439]
_cell_length_c [8.6274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2Hf(TlTe2)3]
_chemical_formula_sum '[Er4 Hf2 Tl6 Te12]'
_cell_volume [799.5725]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.3340 0.0000 1.0
Hf Hf1 2 0.0000 0.0000 0.0000 1.0
Tl Tl2 4 0.0000 0.1719 0.5000 1.0
Tl Tl3 2 0.0000 0.5000 0.5000 1.0
Te Te4 8 0.2288 0.1599 0.2075 1.0
Te Te5 4 0.2486 0.0000 0.7885 1.0
]
|
[0.31,0.31,0.419,0.465,0.419,0.567,0.465,0.64,0.487,0.567,0.756,0.756,0.757,0.691,0.691,0.691,0.239,0.64,0.85,0.277,1.0,0.502,0.39,0.349,0.195,0.186,0.173,0.112,0.101,0.093,0.078,0.077,0.076,0.071,0.071,0.07,0.059,0.057,0.057,0.055]
|
Mattergen
|
Sr(InAg2)4
|
data_[Sr2In8Ag16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.9117]
_cell_length_b [9.9117]
_cell_length_c [5.7112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr(InAg2)4]
_chemical_formula_sum '[Sr2 In8 Ag16]'
_cell_volume [561.0798]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1.0
In In1 8 0.2500 0.2500 0.2500 1.0
Ag Ag2 8 0.0000 0.2165 0.5000 1.0
Ag Ag3 8 0.0000 0.3537 0.0000 1.0
]
|
[0.403,0.453,0.403,0.403,0.452,0.348,0.452,0.725,0.656,0.725,0.199,0.348,0.857,0.888,0.759,0.726,0.855,0.919,0.691,0.84,1.0,0.893,0.826,0.699,0.513,0.418,0.415,0.307,0.228,0.219,0.166,0.153,0.145,0.133,0.133,0.133,0.117,0.113,0.11,0.11]
|
Mattergen
|
SnPbF4
|
data_[Sn2Pb2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3685]
_cell_length_b [4.3685]
_cell_length_c [11.0854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SnPbF4]
_chemical_formula_sum '[Sn2 Pb2 F8]'
_cell_volume [211.5482]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.5000 0.1428 1.0
Pb Pb1 2 0.0000 0.5000 0.6189 1.0
F F2 4 0.0000 0.0000 0.2014 1.0
F F3 2 0.0000 0.0000 0.5000 1.0
F F4 2 0.0000 0.5000 0.3342 1.0
]
|
[0.289,0.55,0.488,0.321,0.089,0.459,0.593,0.599,0.359,0.857,0.779,0.903,0.665,0.738,0.352,0.754,0.774,0.334,0.835,0.862,1.0,0.368,0.341,0.337,0.31,0.262,0.133,0.131,0.13,0.13,0.123,0.095,0.085,0.079,0.075,0.068,0.063,0.044,0.044,0.039]
|
Mattergen
|
LiNbFeSi
|
data_[Li4Nb4Fe4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8383]
_cell_length_b [5.8383]
_cell_length_c [5.8383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiNbFeSi]
_chemical_formula_sum '[Li4 Nb4 Fe4 Si4]'
_cell_volume [199.0037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Nb Nb1 4 0.2500 0.2500 0.2500 1.0
Fe Fe2 4 0.0000 0.0000 0.0000 1.0
Si Si3 4 0.2500 0.2500 0.7500 1.0
]
|
[0.487,0.294,0.896,0.577,0.709,0.34,0.781,0.963,0.963,0.804,0.605,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.563,0.312,0.25,0.156,0.141,0.095,0.071,0.071,0.049,0.037,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
Mattergen
|
Ti7Bi(SbH)2
|
data_[Ti14Bi2Sb4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0472]
_cell_length_b [4.0472]
_cell_length_c [23.3900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ti7Bi(SbH)2]
_chemical_formula_sum '[Ti14 Bi2 Sb4 H4]'
_cell_volume [383.1306]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0000 0.5000 0.0964 1.0
Ti Ti1 4 0.0000 0.0000 0.3024 1.0
Ti Ti2 2 0.0000 0.0000 0.5000 1.0
Bi Bi3 2 0.0000 0.0000 0.0000 1.0
Sb Sb4 4 0.0000 0.0000 0.1830 1.0
H H5 4 0.0000 0.0000 0.4136 1.0
]
|
[0.434,0.388,0.248,0.498,0.324,0.347,0.672,0.428,0.874,0.253,0.084,0.807,0.537,0.724,0.604,0.756,0.562,0.87,0.565,0.387,1.0,0.494,0.48,0.478,0.383,0.35,0.258,0.258,0.245,0.233,0.183,0.175,0.165,0.149,0.146,0.123,0.12,0.119,0.117,0.111]
|
Mattergen
|
LiAlAgF6
|
data_[Li2Al2Ag2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.7556]
_cell_length_b [4.7556]
_cell_length_c [9.4836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [LiAlAgF6]
_chemical_formula_sum '[Li2 Al2 Ag2 F12]'
_cell_volume [214.4784]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.6706 1.0
Al Al1 2 0.0000 0.0000 0.3307 1.0
Ag Ag2 2 0.0000 0.0000 0.9951 1.0
F F3 4 0.1759 0.8241 0.4834 1.0
F F4 4 0.1949 0.8051 0.1964 1.0
F F5 4 0.2294 0.7706 0.8220 1.0
]
|
[0.232,0.295,0.576,0.378,0.363,0.485,0.208,0.473,0.435,0.732,0.606,0.521,0.422,0.725,0.577,0.733,0.657,0.723,0.649,0.934,1.0,0.899,0.585,0.455,0.431,0.376,0.313,0.275,0.228,0.221,0.2,0.16,0.12,0.119,0.1,0.094,0.092,0.089,0.087,0.086]
|
Mattergen
|
CsRb2TlAu2
|
data_[Cs2Rb4Tl2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.9216]
_cell_length_b [10.2575]
_cell_length_c [9.9381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CsRb2TlAu2]
_chemical_formula_sum '[Cs2 Rb4 Tl2 Au4]'
_cell_volume [501.6991]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.4457 0.9719 1.0
Rb Rb1 2 0.0000 0.1883 0.3743 1.0
Rb Rb2 2 0.5000 0.0900 0.0409 1.0
Tl Tl3 2 0.5000 0.2795 0.6771 1.0
Au Au4 2 0.0000 0.1366 0.7456 1.0
Au Au5 2 0.5000 0.4100 0.2358 1.0
]
|
[0.299,0.368,0.406,0.283,0.138,0.357,0.198,0.307,0.354,0.216,0.296,0.559,0.315,0.54,0.549,0.515,0.375,0.469,0.222,0.402,1.0,0.647,0.37,0.36,0.32,0.313,0.291,0.271,0.248,0.234,0.214,0.208,0.208,0.189,0.189,0.132,0.123,0.114,0.113,0.112]
|
Mattergen
|
TlPb2Au
|
data_[Tl2Pb4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5052]
_cell_length_b [5.7776]
_cell_length_c [11.2877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TlPb2Au]
_chemical_formula_sum '[Tl2 Pb4 Au2]'
_cell_volume [228.5959]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.5000 0.0000 1.0
Pb Pb1 4 0.0000 0.0000 0.2161 1.0
Au Au2 2 0.0000 0.5000 0.5000 1.0
]
|
[0.376,0.344,0.633,0.352,0.499,0.688,0.643,0.792,0.58,0.315,0.964,0.693,0.478,0.646,0.389,0.841,0.717,0.533,0.819,0.972,1.0,0.346,0.232,0.222,0.174,0.099,0.099,0.091,0.082,0.08,0.076,0.066,0.057,0.048,0.046,0.046,0.044,0.042,0.041,0.041]
|
Mattergen
|
BaLiCa2
|
data_[Ba1Li1Ca2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.9228]
_cell_length_b [6.1849]
_cell_length_c [7.2244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaLiCa2]
_chemical_formula_sum '[Ba1 Li1 Ca2]'
_cell_volume [172.0724]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.5000 0.5000 1.0
Li Li1 1 0.5000 0.5000 0.0000 1.0
Ca Ca2 2 0.3162 0.0000 0.2326 1.0
]
|
[0.212,0.323,0.139,0.313,0.303,0.316,0.321,0.455,0.343,0.351,0.475,0.569,0.57,0.564,0.551,0.564,0.453,0.257,0.159,0.608,1.0,0.944,0.94,0.936,0.591,0.491,0.488,0.353,0.259,0.213,0.205,0.185,0.182,0.172,0.158,0.155,0.149,0.142,0.115,0.112]
|
Mattergen
|
Na2PbCl4
|
data_[Na8Pb4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0170]
_cell_length_b [13.3961]
_cell_length_c [13.5775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na2PbCl4]
_chemical_formula_sum '[Na8 Pb4 Cl16]'
_cell_volume [730.6365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.1256 0.0623 1.0
Pb Pb1 4 0.0000 0.3794 0.2500 1.0
Cl Cl2 8 0.0000 0.2241 0.6202 1.0
Cl Cl3 4 0.0000 0.0360 0.2500 1.0
Cl Cl4 4 0.0000 0.5000 0.0000 1.0
]
|
[0.164,0.341,0.145,0.264,0.364,0.339,0.452,0.474,0.267,0.331,0.503,0.392,0.292,0.296,0.502,0.328,0.447,0.419,0.732,0.574,1.0,0.599,0.506,0.462,0.449,0.32,0.245,0.238,0.238,0.198,0.192,0.192,0.165,0.151,0.14,0.134,0.127,0.127,0.122,0.121]
|
Mattergen
|
Eu2MgPb
|
data_[Eu2Mg1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.4873]
_cell_length_b [5.4873]
_cell_length_c [4.2887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Eu2MgPb]
_chemical_formula_sum '[Eu2 Mg1 Pb1]'
_cell_volume [129.1362]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.0000 0.5000 0.0000 1.0
Mg Mg1 1 0.0000 0.0000 0.5000 1.0
Pb Pb2 1 0.5000 0.5000 0.5000 1.0
]
|
[0.345,0.363,0.636,0.179,0.603,0.293,0.52,0.72,0.985,0.468,0.78,0.472,0.856,0.865,0.407,0.93,0.76,0.634,0.505,0.723,1.0,0.44,0.357,0.253,0.209,0.166,0.162,0.123,0.111,0.11,0.098,0.097,0.076,0.074,0.073,0.063,0.053,0.042,0.04,0.029]
|
Mattergen
|
Rb2HgHCl6
|
data_[Rb4Hg2H2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.9246]
_cell_length_b [7.9246]
_cell_length_c [9.3156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2HgHCl6]
_chemical_formula_sum '[Rb4 Hg2 H2 Cl12]'
_cell_volume [585.0099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1.0
Hg Hg1 2 0.0000 0.0000 0.0000 1.0
H H2 2 0.0000 0.0000 0.5000 1.0
Cl Cl3 8 0.2217 0.2217 0.0000 1.0
Cl Cl4 4 0.0000 0.0000 0.3318 1.0
]
|
[0.276,0.163,0.355,0.249,0.454,0.344,0.428,0.566,0.299,0.567,0.509,0.469,0.701,0.794,0.43,0.587,0.625,0.176,0.573,0.683,1.0,0.977,0.752,0.523,0.495,0.436,0.332,0.267,0.259,0.257,0.247,0.228,0.166,0.162,0.157,0.154,0.146,0.142,0.142,0.135]
|
Mattergen
|
CaCuO2
|
data_[Ca4Cu4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3626]
_cell_length_b [15.7773]
_cell_length_c [3.8892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaCuO2]
_chemical_formula_sum '[Ca4 Cu4 O8]'
_cell_volume [206.3373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.3288 0.2500 1.0
Cu Cu1 4 0.0000 0.0625 0.2500 1.0
O O2 4 0.0000 0.0597 0.7500 1.0
O O3 4 0.0000 0.1834 0.2500 1.0
]
|
[0.397,0.301,0.359,0.351,0.125,0.519,0.511,0.54,0.604,0.606,0.437,0.609,0.752,0.775,0.721,0.829,0.639,0.823,0.435,0.847,1.0,0.894,0.691,0.478,0.471,0.428,0.367,0.331,0.276,0.253,0.242,0.209,0.196,0.195,0.19,0.174,0.159,0.144,0.137,0.113]
|
Mattergen
|
Cs3Tb(ErTe3)2
|
data_[Cs6Tb2Er4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8721]
_cell_length_b [13.6349]
_cell_length_c [9.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Tb(ErTe3)2]
_chemical_formula_sum '[Cs6 Tb2 Er4 Te12]'
_cell_volume [957.7758]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1659 0.5000 1.0
Cs Cs1 2 0.0000 0.5000 0.5000 1.0
Tb Tb2 2 0.0000 0.0000 0.0000 1.0
Er Er3 4 0.0000 0.3333 0.0000 1.0
Te Te4 8 0.2310 0.1681 0.1889 1.0
Te Te5 4 0.2267 0.5000 0.1886 1.0
]
|
[0.292,0.292,0.441,0.391,0.11,0.536,0.441,0.391,0.363,0.536,0.601,0.713,0.713,0.713,0.486,0.592,0.8,0.453,0.363,0.449,1.0,0.5,0.375,0.317,0.273,0.189,0.188,0.159,0.113,0.095,0.092,0.08,0.08,0.08,0.076,0.066,0.064,0.059,0.056,0.055]
|
Mattergen
|
Na3Zr(BiTe3)2
|
data_[Na6Zr2Bi4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7644]
_cell_length_b [13.4996]
_cell_length_c [7.8861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Zr(BiTe3)2]
_chemical_formula_sum '[Na6 Zr2 Bi4 Te12]'
_cell_volume [779.9077]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1778 0.5000 1.0
Na Na1 2 0.0000 0.5000 0.5000 1.0
Zr Zr2 2 0.0000 0.0000 0.0000 1.0
Bi Bi3 4 0.0000 0.3355 0.0000 1.0
Te Te4 8 0.2328 0.1577 0.2268 1.0
Te Te5 4 0.2359 0.0000 0.7693 1.0
]
|
[0.311,0.132,0.311,0.447,0.441,0.551,0.445,0.443,0.258,0.405,0.642,0.553,0.544,0.729,0.73,0.73,0.723,0.723,0.725,0.563,1.0,0.591,0.502,0.372,0.37,0.196,0.188,0.182,0.149,0.129,0.117,0.096,0.093,0.08,0.08,0.079,0.076,0.075,0.074,0.073]
|
Mattergen
|
TaMn3Tl3Se8
|
data_[Ta3Mn9Tl9Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5953]
_cell_length_b [7.5953]
_cell_length_c [23.2501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TaMn3Tl3Se8]
_chemical_formula_sum '[Ta3 Mn9 Tl9 Se24]'
_cell_volume [1161.5760]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 3 -0.0000 -0.0000 0.0000 1.0
Mn Mn1 9 0.0000 0.5000 0.0000 1.0
Tl Tl2 9 0.0000 0.5000 0.5000 1.0
Se Se3 18 0.0027 0.5014 0.7300 1.0
Se Se4 6 0.0000 0.0000 0.2739 1.0
]
|
[0.347,0.532,0.461,0.155,0.648,0.371,0.29,0.875,0.672,0.724,0.532,0.943,0.26,0.77,0.386,0.255,0.696,0.304,0.313,0.993,1.0,0.338,0.326,0.303,0.167,0.154,0.153,0.14,0.097,0.085,0.085,0.083,0.082,0.079,0.079,0.078,0.075,0.068,0.061,0.059]
|
Mattergen
|
Mg(ZnCd4)2
|
data_[Mg2Zn4Cd16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9601]
_cell_length_b [11.3538]
_cell_length_c [4.8490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(ZnCd4)2]
_chemical_formula_sum '[Mg2 Zn4 Cd16]'
_cell_volume [488.1080]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.5000 1.0
Zn Zn1 4 0.0000 0.3809 0.0000 1.0
Cd Cd2 8 0.1748 0.1359 0.0363 1.0
Cd Cd3 4 0.0000 0.2590 0.5000 1.0
Cd Cd4 4 0.1698 0.5000 0.4572 1.0
]
|
[0.409,0.43,0.38,0.417,0.432,0.332,0.283,0.572,0.326,0.371,0.803,0.746,0.647,0.749,0.699,0.867,0.563,0.48,0.782,0.87,1.0,0.464,0.456,0.443,0.305,0.268,0.186,0.171,0.13,0.128,0.128,0.116,0.103,0.102,0.101,0.094,0.09,0.086,0.085,0.079]
|
Mattergen
|
NaSr3Ta2O9
|
data_[Na1Sr3Ta2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8085]
_cell_length_b [5.8085]
_cell_length_c [7.2361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaSr3Ta2O9]
_chemical_formula_sum '[Na1 Sr3 Ta2 O9]'
_cell_volume [211.4282]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.5000 1.0
Sr Sr1 2 0.3333 0.6667 0.3462 1.0
Sr Sr2 1 0.0000 0.0000 0.0000 1.0
Ta Ta3 2 0.3333 0.6667 0.8298 1.0
O O4 6 0.1743 0.3486 0.6843 1.0
O O5 3 0.0000 0.5000 0.0000 1.0
]
|
[0.338,0.342,0.487,0.606,0.239,0.196,0.598,0.704,0.608,0.713,0.807,0.801,0.136,0.989,0.983,0.991,0.973,0.899,0.551,0.369,1.0,0.906,0.609,0.4,0.384,0.248,0.194,0.187,0.183,0.179,0.174,0.17,0.153,0.107,0.102,0.1,0.097,0.093,0.074,0.071]
|
Mattergen
|
La2SnHg2
|
data_[La4Sn2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.9541]
_cell_length_b [7.9541]
_cell_length_c [4.6899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [La2SnHg2]
_chemical_formula_sum '[La4 Sn2 Hg4]'
_cell_volume [296.7167]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1733 0.3267 0.5000 1.0
Sn Sn1 2 0.0000 0.0000 0.0000 1.0
Hg Hg2 4 0.1291 0.6291 0.0000 1.0
]
|
[0.351,0.397,0.594,0.427,0.327,0.724,0.737,0.21,0.452,0.455,0.175,0.505,0.698,0.569,0.637,0.507,0.776,0.883,0.354,0.54,1.0,0.316,0.202,0.196,0.165,0.127,0.118,0.106,0.09,0.087,0.087,0.085,0.084,0.071,0.065,0.053,0.053,0.048,0.046,0.045]
|
Mattergen
|
Li2HoAgBr6
|
data_[Li6Ho3Ag3Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.0269]
_cell_length_b [7.0269]
_cell_length_c [19.3378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li2HoAgBr6]
_chemical_formula_sum '[Li6 Ho3 Ag3 Br18]'
_cell_volume [826.9251]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.4837 1.0
Li Li1 3 0.0000 0.0000 0.9942 1.0
Ho Ho2 3 0.0000 0.0000 0.6756 1.0
Ag Ag3 3 0.0000 0.0000 0.1928 1.0
Br Br4 9 0.0024 0.3199 0.0815 1.0
Br Br5 9 0.0116 0.6408 0.2492 1.0
]
|
[0.322,0.191,0.421,0.496,0.261,0.553,0.342,0.387,0.448,0.484,0.666,0.601,0.864,0.837,0.308,0.808,0.446,0.593,0.767,0.956,1.0,0.668,0.633,0.461,0.306,0.234,0.217,0.164,0.158,0.156,0.149,0.144,0.134,0.113,0.106,0.101,0.086,0.077,0.076,0.074]
|
Mattergen
|
K(CeTe2)2
|
data_[K3Ce6Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5636]
_cell_length_b [4.5636]
_cell_length_c [46.5162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K(CeTe2)2]
_chemical_formula_sum '[K3 Ce6 Te12]'
_cell_volume [838.9927]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 -0.0000 -0.0000 0.5000 1.0
Ce Ce1 6 0.0000 0.0000 0.4075 1.0
Te Te2 6 0.0000 0.0000 0.1137 1.0
Te Te3 6 0.0000 0.0000 0.2938 1.0
]
|
[0.33,0.439,0.127,0.292,0.445,0.264,0.557,0.272,0.729,0.758,0.458,0.344,0.8,0.639,0.796,0.375,0.534,0.251,0.71,0.645,1.0,0.658,0.607,0.543,0.446,0.284,0.228,0.204,0.2,0.188,0.164,0.163,0.158,0.155,0.111,0.106,0.105,0.103,0.09,0.086]
|
Mattergen
|
La6P2PtI3
|
data_[La12P4Pt2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5488]
_cell_length_b [13.0207]
_cell_length_c [8.0993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6P2PtI3]
_chemical_formula_sum '[La12 P4 Pt2 I6]'
_cell_volume [755.9397]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2335 0.1673 0.1994 1.0
La La1 4 0.2286 0.5000 0.2030 1.0
P P2 4 0.0000 0.3335 0.0000 1.0
Pt Pt3 2 0.0000 0.0000 0.0000 1.0
I I4 4 0.0000 0.1695 0.5000 1.0
I I5 2 0.0000 0.5000 0.5000 1.0
]
|
[0.315,0.314,0.461,0.437,0.567,0.462,0.438,0.34,0.566,0.389,0.651,0.751,0.755,0.754,0.843,0.341,0.638,0.157,0.173,0.525,1.0,0.513,0.392,0.308,0.196,0.195,0.149,0.117,0.096,0.092,0.092,0.084,0.081,0.08,0.066,0.064,0.061,0.055,0.052,0.051]
|
Mattergen
|
Er8Mg2Os
|
data_[Er16Mg4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3429]
_cell_length_b [5.3807]
_cell_length_c [6.9917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er8Mg2Os]
_chemical_formula_sum '[Er16 Mg4 Os2]'
_cell_volume [608.1034]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0149 0.0000 0.7828 1.0
Er Er1 4 0.1010 0.5000 0.4076 1.0
Er Er2 4 0.1463 0.5000 0.9322 1.0
Er Er3 4 0.1927 0.0000 0.2583 1.0
Mg Mg4 4 0.1829 0.0000 0.6937 1.0
Os Os5 2 0.0000 0.5000 0.0000 1.0
]
|
[0.381,0.37,0.393,0.359,0.343,0.122,0.344,0.156,0.342,0.471,0.668,0.334,0.259,0.151,0.368,0.347,0.724,0.37,0.314,0.513,1.0,0.883,0.591,0.56,0.465,0.269,0.221,0.218,0.217,0.204,0.2,0.193,0.19,0.179,0.177,0.17,0.163,0.163,0.152,0.149]
|
Mattergen
|
Sm4GaCoI2
|
data_[Sm4Ga1Co1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5275]
_cell_length_b [4.0314]
_cell_length_c [8.2869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sm4GaCoI2]
_chemical_formula_sum '[Sm4 Ga1 Co1 I2]'
_cell_volume [240.7681]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.2174 0.5000 0.1851 1.0
Sm Sm1 2 0.2314 0.0000 0.8103 1.0
Ga Ga2 1 0.5000 0.5000 0.0000 1.0
Co Co3 1 0.0000 0.0000 0.0000 1.0
I I4 1 0.0000 0.5000 0.5000 1.0
I I5 1 0.5000 0.0000 0.5000 1.0
]
|
[0.324,0.314,0.472,0.35,0.44,0.377,0.5,0.425,0.6,0.563,0.626,0.619,0.672,0.267,0.639,0.334,0.124,0.814,0.778,0.405,1.0,0.437,0.345,0.256,0.208,0.177,0.174,0.158,0.142,0.093,0.091,0.083,0.082,0.079,0.078,0.077,0.07,0.07,0.069,0.067]
|
Mattergen
|
SrPrCu2O5
|
data_[Sr1Pr1Cu2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9029]
_cell_length_b [3.9029]
_cell_length_c [7.6120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrPrCu2O5]
_chemical_formula_sum '[Sr1 Pr1 Cu2 O5]'
_cell_volume [115.9483]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.5000 1.0
Pr Pr1 1 0.0000 0.0000 0.0000 1.0
Cu Cu2 2 0.5000 0.5000 0.2416 1.0
O O3 4 0.0000 0.5000 0.2037 1.0
O O4 1 0.5000 0.5000 0.5000 1.0
]
|
[0.365,0.36,0.646,0.517,0.655,0.766,0.449,0.531,0.129,0.755,0.862,0.97,0.883,0.859,0.285,0.253,0.472,0.912,0.72,0.599,1.0,0.424,0.382,0.298,0.186,0.142,0.12,0.114,0.092,0.087,0.081,0.074,0.073,0.071,0.062,0.054,0.033,0.027,0.017,0.015]
|
Mattergen
|
HoI3
|
data_[Ho2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.9802]
_cell_length_b [12.6877]
_cell_length_c [7.8329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [HoI3]
_chemical_formula_sum '[Ho2 I6]'
_cell_volume [395.5616]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.9582 1.0
I I1 4 0.0000 0.3422 0.6060 1.0
I I2 2 0.0000 0.5000 0.1632 1.0
]
|
[0.148,0.32,0.365,0.266,0.423,0.155,0.451,0.252,0.343,0.429,0.696,0.475,0.539,0.46,0.506,0.677,0.579,0.584,0.714,0.678,1.0,0.784,0.697,0.604,0.542,0.356,0.345,0.32,0.249,0.228,0.19,0.172,0.169,0.167,0.151,0.149,0.14,0.117,0.102,0.097]
|
Mattergen
|
Sr2DySn3Au4
|
data_[Sr2Dy1Sn3Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Dy 1.2200 1.7500 1.1310
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.7129]
_cell_length_b [4.7129]
_cell_length_c [11.9346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Sr2DySn3Au4]
_chemical_formula_sum '[Sr2 Dy1 Sn3 Au4]'
_cell_volume [265.0847]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.7751 1.0
Dy Dy1 1 0.5000 0.5000 0.5000 1.0
Sn Sn2 2 0.0000 0.5000 0.1269 1.0
Sn Sn3 1 0.0000 0.0000 0.5000 1.0
Au Au4 2 0.0000 0.5000 0.3543 1.0
Au Au5 1 0.0000 0.0000 0.0000 1.0
Au Au6 1 0.5000 0.5000 0.0000 1.0
]
|
[0.341,0.424,0.451,0.225,0.326,0.785,0.716,0.612,0.165,0.472,0.649,0.543,0.677,0.838,0.485,0.976,0.458,0.908,0.267,0.963,1.0,0.69,0.661,0.294,0.281,0.268,0.246,0.241,0.241,0.226,0.178,0.139,0.123,0.122,0.087,0.087,0.082,0.081,0.079,0.076]
|
Mattergen
|
Mn2TlAuBr8
|
data_[Mn2Tl1Au1Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.9225]
_cell_length_b [6.9225]
_cell_length_c [9.5376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Mn2TlAuBr8]
_chemical_formula_sum '[Mn2 Tl1 Au1 Br8]'
_cell_volume [395.8183]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.3333 0.6667 0.2562 1.0
Tl Tl1 1 0.0000 0.0000 0.0000 1.0
Au Au2 1 0.0000 0.0000 0.5000 1.0
Br Br3 6 0.0052 0.6892 0.3248 1.0
Br Br4 2 0.3333 0.6667 0.0061 1.0
]
|
[0.355,0.305,0.164,0.514,0.265,0.504,0.286,0.393,0.492,0.312,0.194,0.629,0.602,0.939,0.742,0.837,0.851,0.959,0.672,0.598,1.0,0.694,0.556,0.544,0.542,0.524,0.347,0.277,0.275,0.225,0.207,0.19,0.19,0.181,0.174,0.16,0.141,0.102,0.096,0.093]
|
Mattergen
|
SmZrAlIr2
|
data_[Sm2Zr2Al2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.1658]
_cell_length_b [4.1658]
_cell_length_c [11.8194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [SmZrAlIr2]
_chemical_formula_sum '[Sm2 Zr2 Al2 Ir4]'
_cell_volume [205.1151]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.0000 0.0000 1.0
Zr Zr1 2 0.0000 0.5000 0.2500 1.0
Al Al2 2 0.0000 0.5000 0.7500 1.0
Ir Ir3 4 0.0000 0.0000 0.3891 1.0
]
|
[0.347,0.489,0.378,0.337,0.483,0.707,0.251,0.605,0.482,0.701,0.884,0.819,0.891,0.992,0.796,0.885,0.55,0.979,0.167,0.801,1.0,0.867,0.77,0.753,0.724,0.587,0.449,0.422,0.366,0.239,0.182,0.161,0.153,0.145,0.135,0.125,0.115,0.113,0.102,0.092]
|
Mattergen
|
SrGa4Ru
|
data_[Sr2Ga8Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [7.8809]
_cell_length_b [4.1588]
_cell_length_c [7.3743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [SrGa4Ru]
_chemical_formula_sum '[Sr2 Ga8 Ru2]'
_cell_volume [241.6926]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2500 0.0000 0.3791 1.0
Ga Ga1 4 0.0711 0.5000 0.7024 1.0
Ga Ga2 2 0.0000 0.0000 0.0000 1.0
Ga Ga3 2 0.2500 0.5000 0.0500 1.0
Ru Ru4 2 0.2500 0.0000 0.8128 1.0
]
|
[0.383,0.443,0.373,0.484,0.472,0.133,0.183,0.426,0.347,0.469,0.512,0.749,0.762,0.66,0.406,0.683,0.57,0.87,0.251,0.725,1.0,0.881,0.702,0.525,0.359,0.311,0.291,0.269,0.21,0.192,0.177,0.174,0.163,0.146,0.138,0.137,0.136,0.132,0.129,0.122]
|
Mattergen
|
Cs2InSnCl6
|
data_[Cs8In4Sn4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1003]
_cell_length_b [11.1003]
_cell_length_c [11.1003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InSnCl6]
_chemical_formula_sum '[Cs8 In4 Sn4 Cl24]'
_cell_volume [1367.7431]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
In In1 4 0.0000 0.0000 0.5000 1.0
Sn Sn2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2511 1.0
]
|
[0.252,0.358,0.442,0.514,0.696,0.579,0.853,0.639,0.953,0.309,0.802,0.802,0.75,0.903,0.61,0.177,0.828,0.402,0.547,0.547,1.0,0.587,0.473,0.408,0.255,0.219,0.178,0.139,0.138,0.135,0.127,0.127,0.064,0.063,0.046,0.02,0.017,0.009,0.004,0.004]
|
Mattergen
|
Te2Mo(WSe2)2
|
data_[Te2Mo1W2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3969]
_cell_length_b [3.3969]
_cell_length_c [31.4420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2Mo(WSe2)2]
_chemical_formula_sum '[Te2 Mo1 W2 Se4]'
_cell_volume [314.2030]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.3333 0.6667 0.8248 1.0
Te Te1 1 0.3333 0.6667 0.9439 1.0
Mo Mo2 1 0.0000 0.0000 0.8844 1.0
W W3 1 0.0000 0.0000 0.4217 1.0
W W4 1 0.3333 0.6667 0.6530 1.0
Se Se5 1 0.0000 0.0000 0.6003 1.0
Se Se6 1 0.0000 0.0000 0.7057 1.0
Se Se7 1 0.3333 0.6667 0.3690 1.0
Se Se8 1 0.3333 0.6667 0.4744 1.0
]
|
[0.031,0.062,0.125,0.406,0.389,0.491,0.338,0.467,0.6,0.156,0.339,0.361,0.845,0.615,0.803,0.094,0.744,0.547,0.655,0.601,1.0,0.105,0.094,0.051,0.042,0.04,0.029,0.022,0.021,0.018,0.013,0.012,0.012,0.01,0.009,0.009,0.009,0.007,0.007,0.007]
|
Mattergen
|
AlGaNiPd
|
data_[Al1Ga1Ni1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.9697]
_cell_length_b [2.9697]
_cell_length_c [6.0960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [AlGaNiPd]
_chemical_formula_sum '[Al1 Ga1 Ni1 Pd1]'
_cell_volume [53.7624]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0000 0.0000 0.3760 1.0
Ga Ga1 1 0.0000 0.0000 0.8337 1.0
Ni Ni2 1 0.5000 0.5000 0.6049 1.0
Pd Pd3 1 0.5000 0.5000 0.1134 1.0
]
|
[0.472,0.479,0.873,0.695,0.373,0.86,0.161,0.334,0.675,0.326,0.588,0.708,0.81,0.495,0.508,0.77,0.958,0.889,0.784,0.789,1.0,0.495,0.307,0.157,0.156,0.146,0.118,0.096,0.076,0.061,0.044,0.042,0.033,0.031,0.028,0.028,0.026,0.022,0.018,0.015]
|
Mattergen
|
Cs2NaCaBr6
|
data_[Cs8Na4Ca4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5604]
_cell_length_b [11.5604]
_cell_length_c [11.5604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaCaBr6]
_chemical_formula_sum '[Cs8 Na4 Ca4 Br24]'
_cell_volume [1544.9505]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Na Na1 4 0.0000 0.0000 0.5000 1.0
Ca Ca2 4 0.0000 0.0000 0.0000 1.0
Br Br3 24 0.0000 0.0000 0.2482 1.0
]
|
[0.297,0.344,0.493,0.583,0.814,0.79,0.611,0.907,0.975,0.975,0.242,0.716,0.424,0.665,0.554,0.952,0.952,0.766,0.766,0.861,1.0,0.73,0.527,0.448,0.233,0.183,0.183,0.175,0.147,0.147,0.14,0.084,0.064,0.033,0.029,0.018,0.018,0.016,0.016,0.008]
|
Mattergen
|
TbSm2TmSe4
|
data_[Tb1Sm2Tm1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0904]
_cell_length_b [4.0428]
_cell_length_c [7.2465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TbSm2TmSe4]
_chemical_formula_sum '[Tb1 Sm2 Tm1 Se4]'
_cell_volume [196.7213]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.5000 0.5000 0.0000 1.0
Sm Sm1 1 0.0000 0.5000 0.5000 1.0
Sm Sm2 1 0.5000 0.0000 0.5000 1.0
Tm Tm3 1 0.0000 0.0000 0.0000 1.0
Se Se4 2 0.2422 0.5000 0.2376 1.0
Se Se5 2 0.2497 0.0000 0.7598 1.0
]
|
[0.342,0.341,0.485,0.493,0.482,0.615,0.498,0.298,0.712,0.593,0.608,0.797,0.801,0.802,0.813,0.814,0.289,0.821,0.295,0.88,1.0,0.504,0.379,0.365,0.193,0.19,0.177,0.147,0.12,0.103,0.098,0.085,0.084,0.084,0.082,0.082,0.081,0.08,0.076,0.064]
|
Mattergen
|
LaTl2Ni3F12
|
data_[La3Tl6Ni9F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5197]
_cell_length_b [7.5197]
_cell_length_c [15.7499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaTl2Ni3F12]
_chemical_formula_sum '[La3 Tl6 Ni9 F36]'
_cell_volume [771.2647]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 0.0000 0.0000 0.0000 1.0
Tl Tl1 6 0.0000 0.0000 0.3928 1.0
Ni Ni2 9 0.0000 0.5000 0.5000 1.0
F F3 18 0.0519 0.5260 0.3744 1.0
F F4 18 0.0898 0.5449 0.8000 1.0
]
|
[0.263,0.325,0.351,0.311,0.52,0.538,0.294,0.33,0.655,0.442,0.502,0.426,0.196,0.605,0.732,0.462,0.76,0.73,0.993,0.774,1.0,0.881,0.679,0.647,0.605,0.576,0.389,0.384,0.345,0.339,0.323,0.226,0.223,0.22,0.185,0.177,0.157,0.145,0.133,0.132]
|
Mattergen
|
Pr4In5Pd2
|
data_[Pr4In5Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.8654]
_cell_length_b [3.7603]
_cell_length_c [10.1297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4In5Pd2]
_chemical_formula_sum '[Pr4 In5 Pd2]'
_cell_volume [298.8015]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.1739 0.5000 0.8596 1.0
Pr Pr1 2 0.2358 0.5000 0.4437 1.0
In In2 2 0.1832 0.0000 0.1554 1.0
In In3 2 0.4490 0.0000 0.6858 1.0
In In4 1 0.5000 0.0000 0.0000 1.0
Pd Pd5 2 0.0680 0.0000 0.6378 1.0
]
|
[0.358,0.348,0.367,0.405,0.398,0.409,0.385,0.406,0.538,0.387,0.381,0.375,0.329,0.595,0.69,0.329,0.311,0.691,0.601,0.605,1.0,0.953,0.8,0.582,0.552,0.52,0.476,0.47,0.469,0.409,0.396,0.326,0.275,0.25,0.239,0.213,0.207,0.194,0.191,0.185]
|
Mattergen
|
La2SnGe
|
data_[La4Sn2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3287]
_cell_length_b [4.2770]
_cell_length_c [9.1916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La2SnGe]
_chemical_formula_sum '[La4 Sn2 Ge2]'
_cell_volume [237.5720]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1940 0.2500 0.4236 1.0
La La1 2 0.2826 0.7500 0.0612 1.0
Sn Sn2 2 0.3736 0.7500 0.7104 1.0
Ge Ge3 2 0.1216 0.2500 0.7938 1.0
]
|
[0.323,0.324,0.405,0.406,0.339,0.422,0.47,0.414,0.645,0.33,0.328,0.589,0.548,0.551,0.287,0.651,0.649,0.832,0.83,0.572,1.0,0.993,0.685,0.679,0.609,0.57,0.433,0.359,0.33,0.277,0.27,0.258,0.154,0.153,0.147,0.142,0.139,0.138,0.135,0.131]
|
Mattergen
|
Cs2In3CuF12
|
data_[Cs6In9Cu3F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.0217]
_cell_length_b [8.0217]
_cell_length_c [18.9379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2In3CuF12]
_chemical_formula_sum '[Cs6 In9 Cu3 F36]'
_cell_volume [1055.3479]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0000 0.0000 0.3647 1.0
In In1 9 0.0000 0.5000 0.5000 1.0
Cu Cu2 3 0.0000 0.0000 0.0000 1.0
F F3 18 0.0635 0.5317 0.6064 1.0
F F4 18 0.0722 0.5361 0.8573 1.0
]
|
[0.293,0.29,0.502,0.304,0.516,0.462,0.298,0.253,0.314,0.602,0.701,0.471,0.246,0.719,0.569,0.742,0.588,0.611,0.593,0.937,1.0,0.664,0.425,0.405,0.351,0.333,0.276,0.267,0.218,0.2,0.16,0.153,0.118,0.112,0.106,0.104,0.102,0.087,0.087,0.085]
|
Mattergen
|
YMg(ScZn2)2
|
data_[Y3Mg3Sc6Zn12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7697]
_cell_length_b [4.7697]
_cell_length_c [24.0335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YMg(ScZn2)2]
_chemical_formula_sum '[Y3 Mg3 Sc6 Zn12]'
_cell_volume [473.5126]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 3 0.0000 0.0000 0.0000 1.0
Mg Mg1 3 -0.0000 -0.0000 0.5000 1.0
Sc Sc2 6 0.0000 0.0000 0.2444 1.0
Zn Zn3 6 0.0000 0.0000 0.1253 1.0
Zn Zn4 6 0.0000 0.0000 0.3793 1.0
]
|
[0.411,0.419,0.599,0.751,0.757,0.736,0.895,0.875,0.317,0.243,0.291,0.123,0.604,0.377,0.533,0.253,0.695,0.438,0.517,0.571,1.0,0.974,0.321,0.309,0.155,0.152,0.094,0.089,0.077,0.072,0.064,0.054,0.024,0.023,0.018,0.017,0.015,0.015,0.015,0.015]
|
Mattergen
|
Rb3TmF6
|
data_[Rb6Tm2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [6.6369]
_cell_length_b [6.6369]
_cell_length_c [9.7162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Rb3TmF6]
_chemical_formula_sum '[Rb6 Tm2 F12]'
_cell_volume [427.9851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1.0
Rb Rb1 2 0.0000 0.0000 0.5000 1.0
Tm Tm2 2 0.0000 0.0000 0.0000 1.0
F F3 8 0.1346 0.7045 0.0000 1.0
F F4 4 0.0000 0.0000 0.2212 1.0
]
|
[0.293,0.299,0.524,0.426,0.515,0.18,0.411,0.604,0.833,0.695,0.821,0.672,0.84,0.21,0.761,0.615,0.98,0.693,0.35,0.203,1.0,0.633,0.518,0.298,0.27,0.243,0.21,0.202,0.165,0.147,0.146,0.11,0.107,0.09,0.09,0.088,0.087,0.08,0.068,0.067]
|
Mattergen
|
AlV6Fe
|
data_[Al1V6Fe1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [4.7087]
_cell_length_b [4.7087]
_cell_length_c [4.7087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [AlV6Fe]
_chemical_formula_sum '[Al1 V6 Fe1]'
_cell_volume [104.3994]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.5000 0.5000 0.5000 1.0
V V1 6 0.0000 0.5000 0.2429 1.0
Fe Fe2 1 0.0000 0.0000 0.0000 1.0
]
|
[0.477,0.525,0.425,0.839,0.804,0.909,0.768,0.209,0.654,0.654,0.298,0.731,0.366,0.944,0.944,0.693,0.613,0.978,0.978,-100,1.0,0.622,0.302,0.277,0.177,0.115,0.075,0.071,0.012,0.012,0.01,0.007,0.006,0.004,0.004,0.003,0.001,0.0,0.0,-100]
|
Mattergen
|
La8TeIr3I4
|
data_[La24Te3Ir9I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
Ir 2.2000 1.3500 0.7650
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.8031]
_cell_length_b [8.8031]
_cell_length_c [24.3971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La8TeIr3I4]
_chemical_formula_sum '[La24 Te3 Ir9 I12]'
_cell_volume [1637.3577]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 18 0.0298 0.5149 0.2700 1.0
La La1 6 0.0000 0.0000 0.2714 1.0
Te Te2 3 0.0000 0.0000 0.0000 1.0
Ir Ir3 9 0.0000 0.5000 0.0000 1.0
I I4 9 0.0000 0.5000 0.5000 1.0
I I5 3 -0.0000 -0.0000 0.5000 1.0
]
|
[0.307,0.456,0.42,0.121,0.557,0.741,0.388,0.633,0.806,0.527,0.931,0.691,0.647,0.83,0.49,0.473,0.135,0.803,0.33,0.596,1.0,0.372,0.295,0.216,0.181,0.141,0.126,0.083,0.08,0.079,0.069,0.068,0.056,0.055,0.049,0.045,0.041,0.038,0.037,0.036]
|
Mattergen
|
BaHoPt2
|
data_[Ba1Ho1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ho 1.2300 1.7500 1.0410
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6154]
_cell_length_b [3.6154]
_cell_length_c [7.5791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaHoPt2]
_chemical_formula_sum '[Ba1 Ho1 Pt2]'
_cell_volume [99.0692]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1.0
Ho Ho1 1 0.5000 0.5000 0.0000 1.0
Pt Pt2 2 0.0000 0.0000 0.1984 1.0
]
|
[0.381,0.39,0.694,0.561,0.13,0.486,0.942,0.766,0.676,0.937,0.565,0.824,0.805,0.412,0.395,0.803,0.744,0.982,0.534,0.304,1.0,0.599,0.358,0.215,0.2,0.174,0.1,0.091,0.085,0.079,0.075,0.069,0.056,0.053,0.051,0.051,0.05,0.05,0.043,0.042]
|
Mattergen
|
Cd2GaHg
|
data_[Cd2Ga1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3109]
_cell_length_b [3.3109]
_cell_length_c [8.4395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cd2GaHg]
_chemical_formula_sum '[Cd2 Ga1 Hg1]'
_cell_volume [92.5140]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.2313 1.0
Ga Ga1 1 0.5000 0.5000 0.0000 1.0
Hg Hg2 1 0.5000 0.5000 0.5000 1.0
]
|
[0.383,0.427,0.744,0.655,0.322,0.116,0.617,0.476,0.807,0.812,0.564,0.353,0.685,0.915,0.974,0.709,0.444,0.727,0.63,0.883,1.0,0.379,0.281,0.193,0.148,0.142,0.128,0.126,0.103,0.089,0.058,0.053,0.048,0.041,0.039,0.034,0.027,0.027,0.011,0.008]
|
Mattergen
|
NaLa2Au3
|
data_[Na1La2Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8018]
_cell_length_b [3.8018]
_cell_length_c [10.7778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaLa2Au3]
_chemical_formula_sum '[Na1 La2 Au3]'
_cell_volume [155.7805]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1.0
La La1 2 0.5000 0.5000 0.1777 1.0
Au Au2 2 0.0000 0.0000 0.3333 1.0
Au Au3 1 0.0000 0.0000 0.0000 1.0
]
|
[0.382,0.37,0.669,0.532,0.691,0.26,0.804,0.886,0.893,0.565,0.091,0.943,0.466,0.778,0.275,0.319,0.183,0.63,0.607,0.599,1.0,0.548,0.4,0.201,0.175,0.141,0.112,0.092,0.089,0.08,0.078,0.071,0.069,0.065,0.064,0.042,0.04,0.033,0.033,0.033]
|
Mattergen
|
ErAl2Ga
|
data_[Er1Al2Ga1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2106]
_cell_length_b [4.2106]
_cell_length_c [4.2950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ErAl2Ga]
_chemical_formula_sum '[Er1 Al2 Ga1]'
_cell_volume [76.1453]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.5000 0.5000 0.5000 1.0
Al Al1 2 0.0000 0.5000 0.0000 1.0
Ga Ga2 1 0.0000 0.0000 0.5000 1.0
]
|
[0.408,0.23,0.333,0.477,0.829,0.686,0.234,0.535,0.33,0.468,0.584,0.815,0.868,0.693,0.954,0.59,0.739,0.786,0.528,0.537,1.0,0.414,0.338,0.321,0.248,0.218,0.197,0.186,0.171,0.171,0.144,0.13,0.109,0.105,0.071,0.071,0.07,0.058,0.048,0.046]
|
Mattergen
|
CsTlAgBr3
|
data_[Cs2Tl2Ag2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.3060]
_cell_length_b [4.6790]
_cell_length_c [10.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsTlAgBr3]
_chemical_formula_sum '[Cs2 Tl2 Ag2 Br6]'
_cell_volume [501.5463]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3720 0.7500 0.8066 1.0
Tl Tl1 2 0.1485 0.2500 0.1754 1.0
Ag Ag2 2 0.0814 0.2500 0.5952 1.0
Br Br3 2 0.1062 0.2500 0.8535 1.0
Br Br4 2 0.1789 0.7500 0.4958 1.0
Br Br5 2 0.3642 0.7500 0.1491 1.0
]
|
[0.286,0.096,0.286,0.298,0.428,0.416,0.388,0.521,0.338,0.352,0.399,0.474,0.207,0.357,0.139,0.285,0.356,0.588,0.297,0.58,1.0,0.648,0.518,0.322,0.308,0.239,0.228,0.201,0.193,0.188,0.165,0.16,0.155,0.155,0.15,0.146,0.138,0.137,0.126,0.112]
|
Subsets and Splits
TiO2 XRD Data
Retrieves all records from the dataset where the "Reduced Formula" is 'TiO2', providing a basic filter on a specific material.