Database
stringclasses 1
value | Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
| Condition Vector
stringlengths 199
239
|
|---|---|---|---|
Mattergen
|
Dy2Tl2H
|
data_[Dy8Tl8H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6799]
_cell_length_b [12.2428]
_cell_length_c [10.5219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Dy2Tl2H]
_chemical_formula_sum '[Dy8 Tl8 H4]'
_cell_volume [474.0315]
_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
[
Dy Dy0 4 0.0000 0.1576 0.9042 1.0
Dy Dy1 4 0.0000 0.4460 0.1364 1.0
Tl Tl2 4 0.0000 0.0973 0.3541 1.0
Tl Tl3 4 0.0000 0.2810 0.6416 1.0
H H4 4 0.0000 0.3955 0.3293 1.0
]
|
[0.339,0.377,0.379,0.338,0.376,0.612,0.434,0.401,0.55,0.412,0.683,0.682,0.658,0.466,0.72,0.326,0.654,0.494,0.296,0.771,1.0,0.616,0.424,0.38,0.378,0.257,0.23,0.225,0.189,0.171,0.158,0.139,0.117,0.109,0.106,0.098,0.093,0.093,0.088,0.082]
|
Mattergen
|
KNaCrSe3
|
data_[K4Na4Cr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.4367]
_cell_length_b [13.9910]
_cell_length_c [6.8131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KNaCrSe3]
_chemical_formula_sum '[K4 Na4 Cr4 Se12]'
_cell_volume [708.8765]
_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
[
K K0 4 0.0000 0.2126 0.7500 1.0
Na Na1 4 0.0000 0.4221 0.2500 1.0
Cr Cr2 4 0.0000 0.0554 0.2500 1.0
Se Se3 8 0.2148 0.0000 0.0000 1.0
Se Se4 4 0.0000 0.2202 0.2500 1.0
]
|
[0.397,0.15,0.302,0.324,0.283,0.141,0.493,0.209,0.525,0.51,0.38,0.627,0.508,0.598,0.409,0.544,0.681,0.607,0.386,0.458,1.0,0.762,0.71,0.683,0.619,0.579,0.465,0.405,0.237,0.227,0.206,0.189,0.189,0.159,0.159,0.149,0.138,0.135,0.115,0.114]
|
Mattergen
|
TmCoC
|
data_[Tm4Co4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2634]
_cell_length_b [3.3488]
_cell_length_c [5.6044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmCoC]
_chemical_formula_sum '[Tm4 Co4 C4]'
_cell_volume [164.7862]
_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
[
Tm Tm0 4 0.1012 0.0000 0.3167 1.0
Co Co1 4 0.1660 0.5000 0.8789 1.0
C C2 4 0.2202 0.0000 0.7656 1.0
]
|
[0.388,0.449,0.371,0.317,0.336,0.434,0.457,0.467,0.375,0.66,0.609,0.631,0.73,0.242,0.502,0.675,0.65,0.757,0.873,0.71,1.0,0.854,0.583,0.493,0.419,0.258,0.223,0.213,0.206,0.205,0.202,0.174,0.164,0.154,0.138,0.137,0.126,0.116,0.105,0.104]
|
Mattergen
|
SrCdPdF6
|
data_[Sr1Cd1Pd1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.8192]
_cell_length_b [5.8192]
_cell_length_c [5.2026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [SrCdPdF6]
_chemical_formula_sum '[Sr1 Cd1 Pd1 F6]'
_cell_volume [152.5727]
_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 0.3333 0.6667 0.0000 1.0
Cd Cd1 1 0.6667 0.3333 0.5000 1.0
Pd Pd2 1 0.0000 0.0000 0.5000 1.0
F F3 6 0.3265 0.0093 0.7273 1.0
]
|
[0.273,0.521,0.341,0.442,0.567,0.393,0.189,0.607,0.831,0.774,0.623,0.821,0.736,0.383,0.9,0.726,0.957,0.711,0.693,0.989,1.0,0.568,0.442,0.272,0.263,0.252,0.234,0.228,0.129,0.104,0.097,0.087,0.072,0.066,0.065,0.064,0.058,0.057,0.052,0.05]
|
Mattergen
|
Tl2Cr2NiS6
|
data_[Tl4Cr4Ni2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0602]
_cell_length_b [10.5315]
_cell_length_c [7.6669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Cr2NiS6]
_chemical_formula_sum '[Tl4 Cr4 Ni2 S12]'
_cell_volume [468.5749]
_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 0.1721 0.0000 1.0
Cr Cr1 4 0.0000 0.3308 0.5000 1.0
Ni Ni2 2 0.0000 0.0000 0.5000 1.0
S S3 8 0.2242 0.1608 0.6702 1.0
S S4 4 0.2390 0.5000 0.6677 1.0
]
|
[0.377,0.371,0.269,0.194,0.338,0.231,0.49,0.581,0.206,0.397,0.187,0.573,0.342,0.501,0.33,0.579,0.703,0.29,0.263,0.408,1.0,0.503,0.472,0.405,0.365,0.35,0.328,0.306,0.231,0.23,0.215,0.193,0.172,0.166,0.161,0.152,0.145,0.143,0.143,0.134]
|
Mattergen
|
Sn3(BiPb)2
|
data_[Sn6Bi4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4569]
_cell_length_b [4.9170]
_cell_length_c [7.6031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn3(BiPb)2]
_chemical_formula_sum '[Sn6 Bi4 Pb4]'
_cell_volume [426.5685]
_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 4 0.1393 0.5000 0.4238 1.0
Sn Sn1 2 0.0000 0.5000 0.0000 1.0
Bi Bi2 4 0.2115 0.0000 0.1558 1.0
Pb Pb3 4 0.0748 0.0000 0.7181 1.0
]
|
[0.347,0.349,0.384,0.406,0.418,0.569,0.594,0.664,0.668,0.694,0.695,0.71,0.723,0.713,0.576,0.727,0.581,0.218,0.93,0.933,1.0,0.983,0.383,0.333,0.3,0.258,0.223,0.163,0.159,0.144,0.143,0.129,0.126,0.126,0.122,0.122,0.117,0.073,0.067,0.066]
|
Mattergen
|
NaHg3Bi
|
data_[Na2Hg6Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.3384]
_cell_length_b [5.7455]
_cell_length_c [9.6450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaHg3Bi]
_chemical_formula_sum '[Na2 Hg6 Bi2]'
_cell_volume [289.8235]
_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 0.7142 0.2093 0.9271 1.0
Hg Hg1 2 0.0156 0.3266 0.4603 1.0
Hg Hg2 2 0.1224 0.0374 0.7813 1.0
Hg Hg3 2 0.6150 0.2888 0.5636 1.0
Bi Bi4 2 0.4072 0.2638 0.1460 1.0
]
|
[0.37,0.355,0.391,0.212,0.394,0.233,0.43,0.303,0.272,0.426,0.415,0.36,0.329,0.396,0.408,0.368,0.256,0.381,0.58,0.346,1.0,0.575,0.544,0.473,0.435,0.433,0.425,0.42,0.417,0.404,0.357,0.31,0.293,0.29,0.287,0.228,0.21,0.195,0.194,0.191]
|
Mattergen
|
LaTe2
|
data_[La4Te8]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1028]
_cell_length_b [4.5766]
_cell_length_c [6.3481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaTe2]
_chemical_formula_sum '[La4 Te8]'
_cell_volume [431.0526]
_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
[
La La0 4 0.1484 0.0000 0.1507 1.0
Te Te1 4 0.0042 0.5000 0.7850 1.0
Te Te2 4 0.2036 0.0000 0.7040 1.0
]
|
[0.295,0.388,0.438,0.388,0.34,0.341,0.379,0.38,0.404,0.516,0.514,0.563,0.564,0.709,0.5,0.168,0.312,0.169,0.607,0.723,1.0,0.225,0.213,0.207,0.193,0.186,0.168,0.129,0.113,0.097,0.094,0.093,0.09,0.083,0.082,0.08,0.076,0.071,0.069,0.065]
|
Mattergen
|
TmCu(H2Rh)4
|
data_[Tm3Cu3H24Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7330]
_cell_length_b [5.7330]
_cell_length_c [13.1435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TmCu(H2Rh)4]
_chemical_formula_sum '[Tm3 Cu3 H24 Rh12]'
_cell_volume [374.1145]
_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
[
Tm Tm0 3 0.0000 0.0000 0.3946 1.0
Cu Cu1 3 0.0000 0.0000 0.9949 1.0
H H2 9 0.0292 0.5146 0.2278 1.0
H H3 9 0.0869 0.5435 0.7634 1.0
H H4 3 0.0000 0.0000 0.2292 1.0
H H5 3 0.0000 0.0000 0.7683 1.0
Rh Rh6 9 0.0007 0.5003 0.5021 1.0
Rh Rh7 3 0.0000 0.0000 0.6331 1.0
]
|
[0.417,0.409,0.431,0.431,0.363,0.347,0.723,0.674,0.761,0.627,0.664,0.871,0.689,0.831,0.225,0.858,0.924,0.458,0.871,0.889,1.0,0.922,0.666,0.622,0.605,0.405,0.369,0.331,0.264,0.258,0.251,0.154,0.139,0.111,0.109,0.107,0.1,0.097,0.084,0.08]
|
Mattergen
|
LuCdAg
|
data_[Lu4Cd4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0528]
_cell_length_b [4.3601]
_cell_length_c [8.8762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuCdAg]
_chemical_formula_sum '[Lu4 Cd4 Ag4]'
_cell_volume [272.9516]
_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
[
Lu Lu0 4 0.0521 0.2500 0.6807 1.0
Cd Cd1 4 0.1473 0.2500 0.0474 1.0
Ag Ag2 4 0.2357 0.2500 0.3605 1.0
]
|
[0.38,0.363,0.433,0.349,0.365,0.46,0.408,0.484,0.598,0.685,0.681,0.789,0.588,0.788,0.36,0.441,0.771,0.442,0.67,0.821,1.0,0.658,0.637,0.62,0.515,0.491,0.311,0.304,0.253,0.211,0.159,0.145,0.12,0.117,0.108,0.107,0.106,0.104,0.092,0.092]
|
Mattergen
|
YbPrAg2
|
data_[Yb4Pr4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4377]
_cell_length_b [7.4377]
_cell_length_c [7.4377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbPrAg2]
_chemical_formula_sum '[Yb4 Pr4 Ag8]'
_cell_volume [411.4436]
_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
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Pr Pr1 4 0.0000 0.0000 0.5000 1.0
Ag Ag2 8 0.2500 0.2500 0.2500 1.0
]
|
[0.379,0.678,0.544,0.91,0.798,0.266,0.614,0.468,0.855,0.855,0.23,0.965,0.447,0.597,0.84,0.724,0.724,0.952,-100,-100,1.0,0.361,0.177,0.156,0.111,0.031,0.016,0.01,0.008,0.008,0.006,0.005,0.004,0.002,0.001,0.001,0.001,0.0,-100,-100]
|
Mattergen
|
Sr2InSbO6
|
data_[Sr4In2Sb2O12]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8019]
_cell_length_b [5.8441]
_cell_length_c [10.0674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2InSbO6]
_chemical_formula_sum '[Sr4 In2 Sb2 O12]'
_cell_volume [278.5985]
_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 4 0.2579 0.5346 0.7502 1.0
In In1 2 0.5000 0.0000 0.0000 1.0
Sb Sb2 2 0.0000 0.0000 0.5000 1.0
O O3 4 0.1633 0.5208 0.2393 1.0
O O4 4 0.2425 0.2234 0.0417 1.0
O O5 4 0.3155 0.7034 0.0389 1.0
]
|
[0.341,0.342,0.489,0.34,0.342,0.49,0.609,0.608,0.607,0.605,0.605,0.712,0.711,0.24,0.608,0.609,0.809,0.808,0.713,0.809,1.0,0.999,0.555,0.487,0.485,0.293,0.232,0.221,0.213,0.183,0.173,0.155,0.155,0.152,0.116,0.102,0.087,0.086,0.076,0.075]
|
Mattergen
|
Na3Ta(TlSe3)2
|
data_[Na6Ta2Tl4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3094]
_cell_length_b [12.6343]
_cell_length_c [7.2321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Ta(TlSe3)2]
_chemical_formula_sum '[Na6 Ta2 Tl4 Se12]'
_cell_volume [627.6089]
_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 0.1763 0.5000 1.0
Na Na1 2 0.0000 0.5000 0.5000 1.0
Ta Ta2 2 0.0000 0.0000 0.0000 1.0
Tl Tl3 4 0.0000 0.3359 0.0000 1.0
Se Se4 8 0.2219 0.1464 0.2227 1.0
Se Se5 4 0.2125 0.0000 0.7783 1.0
]
|
[0.145,0.335,0.333,0.481,0.476,0.276,0.44,0.482,0.477,0.592,0.275,0.697,0.499,0.438,0.501,0.617,0.365,0.501,0.6,0.593,1.0,0.981,0.488,0.337,0.335,0.319,0.178,0.17,0.169,0.162,0.145,0.098,0.097,0.096,0.092,0.091,0.088,0.085,0.084,0.081]
|
Mattergen
|
Hf6AlTl2
|
data_[Hf6Al1Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.1809]
_cell_length_b [8.1809]
_cell_length_c [3.4239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Hf6AlTl2]
_chemical_formula_sum '[Hf6 Al1 Tl2]'
_cell_volume [198.4464]
_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
[
Hf Hf0 3 0.0000 0.3710 0.0000 1.0
Hf Hf1 3 0.0000 0.7356 0.5000 1.0
Al Al2 1 0.0000 0.0000 0.0000 1.0
Tl Tl3 2 0.3333 0.6667 0.5000 1.0
]
|
[0.379,0.423,0.372,0.406,0.751,0.704,0.476,0.737,0.579,0.718,0.595,0.99,0.829,0.781,0.895,0.629,0.289,0.139,0.652,0.513,1.0,0.578,0.408,0.309,0.219,0.211,0.207,0.191,0.144,0.125,0.124,0.071,0.068,0.067,0.061,0.061,0.055,0.053,0.052,0.051]
|
Mattergen
|
KGd(CO3)2
|
data_[K4Gd4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5407]
_cell_length_b [9.7738]
_cell_length_c [7.1142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KGd(CO3)2]
_chemical_formula_sum '[K4 Gd4 C8 O24]'
_cell_volume [556.0976]
_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
[
K K0 4 0.0000 0.1217 0.2500 1.0
Gd Gd1 4 0.0000 0.4058 0.7500 1.0
C C2 8 0.2313 0.3747 0.2529 1.0
O O3 8 0.0860 0.3834 0.1047 1.0
O O4 8 0.1763 0.2311 0.7268 1.0
O O5 8 0.2294 0.0242 0.6220 1.0
]
|
[0.159,0.315,0.297,0.251,0.39,0.48,0.247,0.297,0.185,0.469,0.482,0.498,0.516,0.343,0.454,0.388,0.488,0.504,0.246,0.202,1.0,0.828,0.508,0.389,0.272,0.24,0.237,0.23,0.181,0.166,0.161,0.155,0.135,0.107,0.106,0.102,0.094,0.091,0.09,0.087]
|
Mattergen
|
TbDyAlCu
|
data_[Tb1Dy1Al1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4795]
_cell_length_b [3.4795]
_cell_length_c [7.4340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TbDyAlCu]
_chemical_formula_sum '[Tb1 Dy1 Al1 Cu1]'
_cell_volume [90.0021]
_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 0.0000 0.0000 0.3696 1.0
Dy Dy1 1 0.0000 0.0000 0.8425 1.0
Al Al2 1 0.5000 0.5000 0.1049 1.0
Cu Cu3 1 0.5000 0.5000 0.6110 1.0
]
|
[0.393,0.406,0.722,0.284,0.266,0.696,0.585,0.49,0.83,0.545,0.132,0.988,0.981,0.919,0.623,0.651,0.66,0.862,0.894,0.499,1.0,0.467,0.334,0.331,0.187,0.174,0.163,0.153,0.103,0.092,0.09,0.074,0.074,0.07,0.068,0.068,0.068,0.051,0.05,0.046]
|
Mattergen
|
Pr2Ga4PdAu3
|
data_[Pr2Ga4Pd1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.4398]
_cell_length_b [4.4398]
_cell_length_c [10.5254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pr2Ga4PdAu3]
_chemical_formula_sum '[Pr2 Ga4 Pd1 Au3]'
_cell_volume [207.4744]
_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 0.0000 0.5000 0.7497 1.0
Ga Ga1 2 0.0000 0.5000 0.3749 1.0
Ga Ga2 1 0.0000 0.0000 0.0000 1.0
Ga Ga3 1 0.5000 0.5000 0.0000 1.0
Pd Pd4 1 0.5000 0.5000 0.5000 1.0
Au Au5 2 0.0000 0.5000 0.1346 1.0
Au Au6 1 0.0000 0.0000 0.5000 1.0
]
|
[0.369,0.452,0.361,0.499,0.589,0.531,0.717,0.654,0.77,0.33,0.292,0.954,0.316,0.855,0.282,0.672,0.241,0.924,0.978,0.539,1.0,0.768,0.657,0.347,0.332,0.326,0.266,0.258,0.236,0.217,0.199,0.169,0.168,0.142,0.114,0.101,0.094,0.092,0.087,0.084]
|
Mattergen
|
PrEr2(TmTe2)3
|
data_[Pr2Er4Tm6Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1045]
_cell_length_b [4.3105]
_cell_length_c [8.7700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrEr2(TmTe2)3]
_chemical_formula_sum '[Pr2 Er4 Tm6 Te12]'
_cell_volume [700.1878]
_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 2 0.0000 0.5000 0.0000 1.0
Er Er1 4 0.1611 0.0000 0.3233 1.0
Tm Tm2 4 0.1593 0.0000 0.8296 1.0
Tm Tm3 2 0.0000 0.5000 0.5000 1.0
Te Te4 4 0.0008 0.0000 0.2639 1.0
Te Te5 4 0.1686 0.5000 0.5824 1.0
Te Te6 4 0.1745 0.5000 0.0836 1.0
]
|
[0.323,0.321,0.458,0.463,0.575,0.458,0.466,0.669,0.563,0.572,0.764,0.752,0.753,0.761,0.751,0.759,0.83,0.845,0.849,0.842,1.0,0.49,0.376,0.361,0.195,0.191,0.186,0.125,0.102,0.095,0.085,0.085,0.085,0.081,0.078,0.074,0.062,0.062,0.06,0.058]
|
Mattergen
|
TiP2W
|
data_[Ti2P4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.2304]
_cell_length_b [3.2963]
_cell_length_c [11.1645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [TiP2W]
_chemical_formula_sum '[Ti2 P4 W2]'
_cell_volume [118.8865]
_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 2 0.0000 0.0000 0.9972 1.0
P P1 2 0.0000 0.0000 0.4180 1.0
P P2 2 0.0000 0.5000 0.1646 1.0
W W3 2 0.0000 0.5000 0.7522 1.0
]
|
[0.471,0.176,0.314,0.409,0.32,0.405,0.356,0.548,0.551,0.434,0.764,0.571,0.62,0.634,0.72,0.874,0.715,0.865,0.722,0.773,1.0,0.703,0.615,0.477,0.431,0.344,0.32,0.236,0.22,0.166,0.155,0.154,0.132,0.124,0.122,0.121,0.12,0.117,0.113,0.104]
|
Mattergen
|
Tb2GaPb
|
data_[Tb4Ga2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1041]
_cell_length_b [4.1969]
_cell_length_c [8.8023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tb2GaPb]
_chemical_formula_sum '[Tb4 Ga2 Pb2]'
_cell_volume [214.7684]
_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 0.2249 0.2500 0.4396 1.0
Tb Tb1 2 0.3088 0.7500 0.0753 1.0
Ga Ga2 2 0.3839 0.7500 0.7071 1.0
Pb Pb3 2 0.1175 0.2500 0.7903 1.0
]
|
[0.334,0.335,0.42,0.418,0.352,0.443,0.479,0.427,0.668,0.605,0.263,0.344,0.342,0.573,0.577,0.863,0.679,0.771,0.63,0.775,1.0,0.9,0.697,0.669,0.592,0.522,0.432,0.365,0.313,0.258,0.225,0.199,0.175,0.148,0.141,0.123,0.122,0.122,0.119,0.117]
|
Mattergen
|
HoEr2Tl
|
data_[Ho3Er6Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5405]
_cell_length_b [3.5405]
_cell_length_c [32.8532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HoEr2Tl]
_chemical_formula_sum '[Ho3 Er6 Tl3]'
_cell_volume [356.6501]
_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
[
Ho Ho0 3 -0.0000 -0.0000 0.5000 1.0
Er Er1 6 0.0000 0.0000 0.2534 1.0
Tl Tl2 3 0.0000 0.0000 0.0000 1.0
]
|
[0.346,0.406,0.363,0.694,0.574,0.597,0.684,0.721,0.938,0.715,0.972,0.864,0.966,0.994,0.09,0.762,0.469,0.388,0.757,0.684,1.0,0.646,0.285,0.27,0.247,0.207,0.146,0.123,0.123,0.117,0.113,0.071,0.053,0.046,0.046,0.031,0.012,0.011,0.009,0.009]
|
Mattergen
|
Ca(GeP)2
|
data_[Ca3Ge6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8449]
_cell_length_b [3.8449]
_cell_length_c [24.7405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca(GeP)2]
_chemical_formula_sum '[Ca3 Ge6 P6]'
_cell_volume [316.7363]
_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
[
Ca Ca0 3 0.0000 0.0000 0.0000 1.0
Ge Ge1 6 0.0000 0.0000 0.2089 1.0
P P2 6 0.0000 0.0000 0.4097 1.0
]
|
[0.36,0.525,0.508,0.119,0.65,0.871,0.339,0.651,0.308,0.362,0.965,0.754,0.845,0.658,0.978,0.877,0.412,0.619,0.54,0.878,1.0,0.355,0.295,0.194,0.171,0.143,0.123,0.095,0.093,0.09,0.089,0.087,0.083,0.081,0.058,0.048,0.046,0.035,0.034,0.034]
|
Mattergen
|
Sm8NiIr3I4
|
data_[Sm24Ni3Ir9I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ni 1.9100 1.3500 0.7400
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 [8.3156]
_cell_length_b [8.3156]
_cell_length_c [24.1076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm8NiIr3I4]
_chemical_formula_sum '[Sm24 Ni3 Ir9 I12]'
_cell_volume [1443.6746]
_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
[
Sm Sm0 18 0.0015 0.5007 0.2272 1.0
Sm Sm1 6 0.0000 0.0000 0.2282 1.0
Ni Ni2 3 -0.0000 -0.0000 0.5000 1.0
Ir Ir3 9 0.0000 0.5000 0.5000 1.0
I I4 9 0.0000 0.5000 0.0000 1.0
I I5 3 0.0000 0.0000 0.0000 1.0
]
|
[0.321,0.484,0.433,0.122,0.59,0.401,0.789,0.54,0.96,0.344,0.665,0.661,0.854,0.622,0.888,0.503,0.5,0.372,0.717,0.642,1.0,0.388,0.263,0.251,0.183,0.155,0.153,0.092,0.092,0.076,0.075,0.073,0.072,0.069,0.066,0.057,0.051,0.051,0.042,0.04]
|
Mattergen
|
K2LiHf3S8
|
data_[K6Li3Hf9S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.3774]
_cell_length_b [7.3774]
_cell_length_c [23.9677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [K2LiHf3S8]
_chemical_formula_sum '[K6 Li3 Hf9 S24]'
_cell_volume [1129.7129]
_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 0.1380 1.0
K K1 3 0.0000 0.0000 0.4889 1.0
Li Li2 3 0.0000 0.0000 0.9852 1.0
Hf Hf3 9 0.1690 0.3380 0.3224 1.0
S S4 9 0.0130 0.5065 0.2620 1.0
S S5 9 0.1728 0.3457 0.0487 1.0
S S6 3 0.0000 0.0000 0.2634 1.0
S S7 3 0.0000 0.0000 0.7179 1.0
]
|
[0.123,0.353,0.428,0.313,0.159,0.459,0.549,0.296,0.565,0.247,0.564,0.175,0.321,0.258,0.666,0.226,0.609,0.375,0.527,0.683,1.0,0.456,0.261,0.241,0.208,0.181,0.166,0.157,0.133,0.115,0.109,0.097,0.091,0.074,0.07,0.069,0.067,0.067,0.066,0.06]
|
Mattergen
|
K7Na3
|
data_[K14Na6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [13.4780]
_cell_length_b [13.4780]
_cell_length_c [7.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K7Na3]
_chemical_formula_sum '[K14 Na6]'
_cell_volume [1252.5623]
_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 6 0.0713 0.5357 0.8226 1.0
K K1 6 0.1219 0.2437 0.6018 1.0
K K2 2 0.3333 0.6667 0.4101 1.0
Na Na3 6 0.1969 0.3938 0.1362 1.0
]
|
[0.283,0.256,0.301,0.262,0.294,0.446,0.451,0.254,0.447,0.536,0.224,0.412,0.557,0.669,0.669,0.357,0.44,0.49,0.535,0.289,1.0,0.825,0.503,0.419,0.376,0.235,0.222,0.191,0.183,0.177,0.167,0.166,0.15,0.12,0.12,0.113,0.11,0.093,0.082,0.082]
|
Mattergen
|
Zr3TlB
|
data_[Zr3Tl1B1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6785]
_cell_length_b [4.6785]
_cell_length_c [4.6785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Zr3TlB]
_chemical_formula_sum '[Zr3 Tl1 B1]'
_cell_volume [102.4016]
_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
[
Zr Zr0 3 0.0000 0.5000 0.5000 1.0
Tl Tl1 1 0.0000 0.0000 0.0000 1.0
B B2 1 0.5000 0.5000 0.5000 1.0
]
|
[0.369,0.428,0.736,0.617,0.299,0.773,0.211,0.529,0.48,0.916,0.846,0.658,0.658,0.698,0.951,0.951,0.986,0.986,0.81,-100,1.0,0.533,0.4,0.362,0.148,0.121,0.113,0.066,0.066,0.057,0.035,0.035,0.035,0.03,0.022,0.022,0.019,0.019,0.016,-100]
|
Mattergen
|
KBaBiBr6
|
data_[K2Ba2Bi2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.0083]
_cell_length_b [8.0083]
_cell_length_c [14.0304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [KBaBiBr6]
_chemical_formula_sum '[K2 Ba2 Bi2 Br12]'
_cell_volume [779.2603]
_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
Ba Ba1 2 0.3333 0.6667 0.7500 1.0
Bi Bi2 2 0.3333 0.6667 0.2500 1.0
Br Br3 12 0.0344 0.3762 0.1305 1.0
]
|
[0.285,0.378,0.2,0.433,0.14,0.142,0.499,0.585,0.407,0.158,0.744,0.525,0.749,0.319,0.457,0.698,0.677,0.546,0.405,0.83,1.0,0.739,0.439,0.42,0.372,0.3,0.249,0.192,0.182,0.173,0.162,0.144,0.143,0.129,0.127,0.107,0.079,0.077,0.075,0.074]
|
Mattergen
|
Rb2Sn6Pd
|
data_[Rb2Sn6Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.9210]
_cell_length_b [6.9210]
_cell_length_c [6.5466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2Sn6Pd]
_chemical_formula_sum '[Rb2 Sn6 Pd1]'
_cell_volume [271.5724]
_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
[
Rb Rb0 2 0.3333 0.6667 0.1468 1.0
Sn Sn1 6 0.1618 0.3236 0.6826 1.0
Pd Pd2 1 0.0000 0.0000 0.0000 1.0
]
|
[0.365,0.454,0.324,0.588,0.346,0.164,0.708,0.331,0.543,0.971,0.491,0.721,0.77,0.303,0.46,0.529,0.888,0.42,0.673,0.653,1.0,0.263,0.256,0.253,0.19,0.187,0.151,0.143,0.14,0.135,0.102,0.099,0.096,0.091,0.072,0.071,0.065,0.064,0.061,0.058]
|
Mattergen
|
RbCe(BiAu)2
|
data_[Rb1Ce1Bi2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.8639]
_cell_length_b [4.8639]
_cell_length_c [9.5705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [RbCe(BiAu)2]
_chemical_formula_sum '[Rb1 Ce1 Bi2 Au2]'
_cell_volume [196.0825]
_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
[
Rb Rb0 1 0.0000 0.0000 0.0000 1.0
Ce Ce1 1 0.0000 0.0000 0.5000 1.0
Bi Bi2 2 0.3333 0.6667 0.2753 1.0
Au Au3 2 0.3333 0.6667 0.6620 1.0
]
|
[0.314,0.411,0.103,0.392,0.524,0.522,0.682,0.583,0.206,0.74,0.424,0.311,0.728,0.578,0.463,0.867,0.733,0.874,0.234,0.951,1.0,0.887,0.712,0.45,0.249,0.24,0.228,0.217,0.171,0.162,0.162,0.16,0.155,0.153,0.144,0.141,0.111,0.103,0.101,0.094]
|
Mattergen
|
Rb3Sm(DyS3)2
|
data_[Rb6Sm2Dy4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1202]
_cell_length_b [12.3323]
_cell_length_c [8.0548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Sm(DyS3)2]
_chemical_formula_sum '[Rb6 Sm2 Dy4 S12]'
_cell_volume [675.8634]
_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 0.1661 0.5000 1.0
Rb Rb1 2 0.0000 0.5000 0.5000 1.0
Sm Sm2 2 0.0000 0.0000 0.0000 1.0
Dy Dy3 4 0.0000 0.3333 0.0000 1.0
S S4 8 0.2337 0.1693 0.1930 1.0
S S5 4 0.2257 0.5000 0.1929 1.0
]
|
[0.328,0.328,0.291,0.128,0.447,0.257,0.49,0.291,0.447,0.599,0.49,0.521,0.68,0.559,0.559,0.559,0.525,0.599,0.413,0.689,1.0,0.5,0.454,0.433,0.366,0.361,0.337,0.227,0.183,0.175,0.169,0.145,0.105,0.094,0.094,0.094,0.093,0.088,0.082,0.081]
|
Mattergen
|
CsNiIrS3
|
data_[Cs4Ni4Ir4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
Ir 2.2000 1.3500 0.7650
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4262]
_cell_length_b [3.7350]
_cell_length_c [8.3718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsNiIrS3]
_chemical_formula_sum '[Cs4 Ni4 Ir4 S12]'
_cell_volume [534.9606]
_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 0.1411 0.5000 0.9525 1.0
Ni Ni1 4 0.0135 0.0000 0.3585 1.0
Ir Ir2 4 0.1565 0.5000 0.4621 1.0
S S3 4 0.0421 0.5000 0.2492 1.0
S S4 4 0.1077 0.0000 0.5966 1.0
S S5 4 0.2197 0.0000 0.3470 1.0
]
|
[0.12,0.317,0.38,0.246,0.24,0.366,0.372,0.577,0.231,0.349,0.542,0.435,0.271,0.492,0.515,0.594,0.668,0.422,0.602,0.328,1.0,0.873,0.747,0.583,0.471,0.434,0.374,0.371,0.324,0.269,0.242,0.221,0.201,0.18,0.179,0.162,0.151,0.148,0.145,0.144]
|
Mattergen
|
NaCe2(TlS2)3
|
data_[Na2Ce4Tl6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1869]
_cell_length_b [12.4255]
_cell_length_c [7.7806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaCe2(TlS2)3]
_chemical_formula_sum '[Na2 Ce4 Tl6 S12]'
_cell_volume [662.6176]
_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 0.0000 1.0
Ce Ce1 4 0.0000 0.3327 0.0000 1.0
Tl Tl2 4 0.0000 0.1585 0.5000 1.0
Tl Tl3 2 0.0000 0.5000 0.5000 1.0
S S4 8 0.2495 0.1812 0.2067 1.0
S S5 4 0.2067 0.5000 0.1951 1.0
]
|
[0.329,0.29,0.33,0.267,0.457,0.485,0.289,0.454,0.597,0.133,0.486,0.534,0.279,0.559,0.562,0.561,0.682,0.357,0.546,0.573,1.0,0.571,0.501,0.381,0.375,0.344,0.293,0.192,0.175,0.17,0.166,0.146,0.121,0.115,0.112,0.11,0.108,0.102,0.101,0.098]
|
Mattergen
|
LaTm5Sb6
|
data_[La2Tm10Sb12]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5923]
_cell_length_b [13.1538]
_cell_length_c [7.5896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaTm5Sb6]
_chemical_formula_sum '[La2 Tm10 Sb12]'
_cell_volume [714.8914]
_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 0.0000 0.0000 0.0000 1.0
Tm Tm1 4 0.0000 0.1626 0.5000 1.0
Tm Tm2 4 0.0000 0.3319 0.0000 1.0
Tm Tm3 2 0.0000 0.5000 0.5000 1.0
Sb Sb4 8 0.2427 0.3286 0.7430 1.0
Sb Sb5 4 0.2409 0.5000 0.2529 1.0
]
|
[0.32,0.32,0.458,0.458,0.567,0.457,0.458,0.663,0.567,0.567,0.751,0.751,0.751,0.75,0.751,0.751,0.834,0.834,0.663,0.834,1.0,0.5,0.38,0.379,0.202,0.19,0.189,0.125,0.102,0.101,0.086,0.086,0.086,0.086,0.085,0.085,0.064,0.063,0.063,0.063]
|
Mattergen
|
KRbCl2
|
data_[K3Rb3Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5111]
_cell_length_b [4.5111]
_cell_length_c [23.8678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KRbCl2]
_chemical_formula_sum '[K3 Rb3 Cl6]'
_cell_volume [420.6354]
_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
[
Rb Rb0 3 0.0000 0.0000 0.3325 1.0
K K1 3 0.0000 0.0000 0.5010 1.0
Cl Cl2 3 0.0000 0.0000 0.7523 1.0
Cl Cl3 3 0.0000 0.0000 0.9141 1.0
]
|
[0.328,0.266,0.388,0.444,0.691,0.561,0.256,0.124,0.736,0.601,0.771,0.507,0.494,0.303,0.524,0.807,0.705,0.793,0.514,0.248,1.0,0.697,0.638,0.555,0.268,0.199,0.189,0.171,0.168,0.164,0.15,0.121,0.11,0.107,0.102,0.085,0.082,0.064,0.063,0.063]
|
Mattergen
|
Dy3(ScHg)4
|
data_[Dy6Sc8Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7547]
_cell_length_b [7.4605]
_cell_length_c [15.7257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Dy3(ScHg)4]
_chemical_formula_sum '[Dy6 Sc8 Hg8]'
_cell_volume [557.8283]
_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 4 0.0000 0.0000 0.1131 1.0
Dy Dy1 2 0.0000 0.5000 0.0000 1.0
Sc Sc2 8 0.0000 0.2120 0.3234 1.0
Hg Hg3 4 0.0000 0.2964 0.5000 1.0
Hg Hg4 4 0.0000 0.5000 0.2080 1.0
]
|
[0.344,0.354,0.42,0.343,0.468,0.281,0.517,0.683,0.473,0.551,0.687,0.781,0.246,0.712,0.294,0.543,0.251,0.704,0.718,0.265,1.0,0.696,0.376,0.349,0.263,0.261,0.225,0.199,0.191,0.188,0.161,0.142,0.13,0.126,0.123,0.111,0.104,0.102,0.093,0.084]
|
Mattergen
|
K(AgCl2)2
|
data_[K8Ag16Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.5679]
_cell_length_b [12.3538]
_cell_length_c [15.4279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K(AgCl2)2]
_chemical_formula_sum '[K8 Ag16 Cl32]'
_cell_volume [1632.9885]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.0000 1.0
Ag Ag1 16 0.1250 0.1250 0.6250 1.0
Cl Cl2 32 0.0853 0.1713 0.8576 1.0
]
|
[0.154,0.256,0.238,0.363,0.414,0.352,0.426,0.31,0.321,0.54,0.562,0.274,0.487,0.577,0.466,0.524,0.408,0.484,0.685,0.47,1.0,0.926,0.668,0.651,0.51,0.5,0.396,0.32,0.299,0.253,0.246,0.203,0.178,0.161,0.161,0.157,0.157,0.137,0.127,0.126]
|
Mattergen
|
Ce5ZnRh6
|
data_[Ce10Zn2Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3820]
_cell_length_b [13.4858]
_cell_length_c [7.0541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce5ZnRh6]
_chemical_formula_sum '[Ce10 Zn2 Rh12]'
_cell_volume [497.9761]
_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 4 0.0000 0.3239 0.5000 1.0
Ce Ce1 4 0.0000 0.3565 0.0000 1.0
Ce Ce2 2 0.0000 0.0000 0.5000 1.0
Zn Zn3 2 0.0000 0.0000 0.0000 1.0
Rh Rh4 8 0.0339 0.1723 0.2194 1.0
Rh Rh5 4 0.0833 0.5000 0.7190 1.0
]
|
[0.379,0.444,0.381,0.446,0.597,0.594,0.767,0.635,0.765,0.481,0.328,0.427,0.809,0.442,0.768,0.959,0.806,0.633,0.273,0.785,1.0,0.81,0.533,0.353,0.235,0.14,0.128,0.117,0.104,0.097,0.095,0.095,0.092,0.088,0.082,0.073,0.069,0.058,0.056,0.054]
|
Mattergen
|
TbHoBiN
|
data_[Tb2Ho2Bi2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5781]
_cell_length_b [4.5781]
_cell_length_c [9.0613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TbHoBiN]
_chemical_formula_sum '[Tb2 Ho2 Bi2 N2]'
_cell_volume [189.9164]
_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 0.5000 1.0
Ho Ho1 2 0.0000 0.5000 0.1814 1.0
Bi Bi2 2 0.0000 0.5000 0.8140 1.0
N N3 2 0.0000 0.5000 0.4220 1.0
]
|
[0.378,0.326,0.437,0.329,0.555,0.648,0.755,0.306,0.727,0.955,0.632,0.725,0.454,0.838,0.984,0.545,0.941,0.682,0.804,0.715,1.0,0.799,0.618,0.585,0.556,0.324,0.279,0.276,0.25,0.226,0.212,0.172,0.144,0.126,0.088,0.085,0.071,0.056,0.056,0.051]
|
Mattergen
|
TbErTePb
|
data_[Tb1Er1Te1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.4133]
_cell_length_b [4.4133]
_cell_length_c [6.2028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TbErTePb]
_chemical_formula_sum '[Tb1 Er1 Te1 Pb1]'
_cell_volume [120.8128]
_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 0.0000 0.0000 0.0000 1.0
Er Er1 1 0.5000 0.5000 0.5000 1.0
Te Te2 1 0.0000 0.0000 0.5000 1.0
Pb Pb3 1 0.5000 0.5000 0.0000 1.0
]
|
[0.318,0.456,0.32,0.564,0.454,0.828,0.745,0.746,0.749,0.832,0.658,0.989,0.662,0.985,0.224,0.159,0.393,0.357,0.613,0.511,1.0,0.765,0.492,0.414,0.386,0.267,0.181,0.18,0.178,0.132,0.131,0.089,0.064,0.045,0.039,0.027,0.022,0.019,0.013,0.011]
|
Mattergen
|
Y3TlCo
|
data_[Y12Tl4Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7776]
_cell_length_b [4.0098]
_cell_length_c [10.4031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3TlCo]
_chemical_formula_sum '[Y12 Tl4 Co4]'
_cell_volume [528.0967]
_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
[
Y Y0 4 0.0977 0.5000 0.8869 1.0
Y Y1 4 0.1429 0.0000 0.1678 1.0
Y Y2 4 0.1652 0.0000 0.6217 1.0
Tl Tl3 4 0.0676 0.5000 0.3862 1.0
Co Co4 4 0.2341 0.0000 0.9012 1.0
]
|
[0.377,0.33,0.387,0.41,0.391,0.342,0.193,0.503,0.345,0.259,0.382,0.648,0.317,0.28,0.469,0.651,0.497,0.399,0.62,0.479,1.0,0.693,0.635,0.59,0.428,0.423,0.416,0.405,0.353,0.352,0.331,0.281,0.234,0.222,0.212,0.196,0.194,0.18,0.173,0.164]
|
Mattergen
|
LiHf3(TlSe2)4
|
data_[Li3Hf9Tl12Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
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 [7.8149]
_cell_length_b [7.8149]
_cell_length_c [23.7023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiHf3(TlSe2)4]
_chemical_formula_sum '[Li3 Hf9 Tl12 Se24]'
_cell_volume [1253.6324]
_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 0.5000 1.0
Hf Hf1 9 0.0000 0.5000 0.5000 1.0
Tl Tl2 9 0.0000 0.5000 0.0000 1.0
Tl Tl3 3 0.0000 0.0000 0.0000 1.0
Se Se4 18 0.0067 0.5033 0.7697 1.0
Se Se5 6 0.0000 0.0000 0.2315 1.0
]
|
[0.338,0.45,0.516,0.305,0.629,0.846,0.25,0.749,0.52,0.703,0.912,0.58,0.361,0.998,0.68,0.151,0.511,0.654,0.958,0.378,1.0,0.368,0.336,0.18,0.174,0.146,0.14,0.114,0.107,0.099,0.097,0.094,0.093,0.082,0.078,0.061,0.059,0.059,0.059,0.048]
|
Mattergen
|
Ce2TmTl3
|
data_[Ce2Tm1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4675]
_cell_length_b [3.4675]
_cell_length_c [13.6536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ce2TmTl3]
_chemical_formula_sum '[Ce2 Tm1 Tl3]'
_cell_volume [164.1685]
_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 0.5000 0.5000 0.1722 1.0
Tm Tm1 1 0.5000 0.5000 0.5000 1.0
Tl Tl2 2 0.0000 0.0000 0.3423 1.0
Tl Tl3 1 0.0000 0.0000 0.0000 1.0
]
|
[0.361,0.407,0.704,0.612,0.44,0.587,0.755,0.749,0.966,0.993,0.866,0.072,0.285,0.217,0.948,0.411,0.465,0.674,0.672,0.83,1.0,0.367,0.298,0.218,0.14,0.13,0.116,0.111,0.064,0.062,0.042,0.026,0.018,0.016,0.014,0.012,0.01,0.007,0.007,0.007]
|
Mattergen
|
Pr2SmY
|
data_[Pr2Sm1Y1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1843]
_cell_length_b [5.1843]
_cell_length_c [5.1439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2SmY]
_chemical_formula_sum '[Pr2 Sm1 Y1]'
_cell_volume [138.2543]
_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 0.0000 0.5000 0.0000 1.0
Sm Sm1 1 0.5000 0.5000 0.5000 1.0
Y Y2 1 0.0000 0.0000 0.5000 1.0
]
|
[0.333,0.384,0.657,0.555,0.388,0.661,0.691,0.553,0.902,0.898,0.926,0.928,0.933,0.811,0.19,0.271,0.819,0.475,0.432,0.434,1.0,0.34,0.287,0.239,0.166,0.141,0.123,0.121,0.115,0.058,0.054,0.054,0.053,0.038,0.023,0.02,0.019,0.01,0.006,0.006]
|
Mattergen
|
KRbIn2Pt
|
data_[K1Rb1In2Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2874]
_cell_length_b [5.2874]
_cell_length_c [6.3131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KRbIn2Pt]
_chemical_formula_sum '[K1 Rb1 In2 Pt1]'
_cell_volume [176.4954]
_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
[
K K0 1 0.0000 0.0000 0.5000 1.0
Rb Rb1 1 0.5000 0.5000 0.5000 1.0
In In2 2 0.0000 0.5000 0.0000 1.0
Pt Pt3 1 0.0000 0.0000 0.0000 1.0
]
|
[0.156,0.244,0.377,0.497,0.314,0.41,0.453,0.636,0.186,0.541,0.308,0.981,0.77,0.566,0.872,0.883,0.653,0.904,0.516,0.367,1.0,0.924,0.85,0.776,0.687,0.396,0.382,0.367,0.33,0.301,0.283,0.222,0.205,0.159,0.145,0.141,0.134,0.132,0.132,0.125]
|
Mattergen
|
MgBi4Pb5
|
data_[Mg2Bi8Pb10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3272]
_cell_length_b [5.2820]
_cell_length_c [7.0097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgBi4Pb5]
_chemical_formula_sum '[Mg2 Bi8 Pb10]'
_cell_volume [635.5859]
_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 0.5000 0.0000 1.0
Bi Bi1 4 0.0737 0.0000 0.2995 1.0
Bi Bi2 4 0.1818 0.5000 0.1692 1.0
Pb Pb3 4 0.1160 0.0000 0.8215 1.0
Pb Pb4 4 0.2012 0.5000 0.6436 1.0
Pb Pb5 2 0.0000 0.5000 0.5000 1.0
]
|
[0.344,0.345,0.377,0.333,0.444,0.373,0.594,0.655,0.654,0.539,0.347,0.302,0.388,0.317,0.687,0.555,0.255,0.639,0.692,0.47,1.0,0.993,0.526,0.309,0.246,0.225,0.216,0.168,0.168,0.164,0.128,0.119,0.118,0.105,0.094,0.087,0.086,0.084,0.076,0.076]
|
Mattergen
|
Na3TlRh3O8
|
data_[Na9Tl3Rh9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.3984]
_cell_length_b [6.3984]
_cell_length_c [16.0212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na3TlRh3O8]
_chemical_formula_sum '[Na9 Tl3 Rh9 O24]'
_cell_volume [568.0256]
_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
Tl Tl1 3 0.0000 0.0000 0.0000 1.0
Rh Rh2 9 0.0000 0.5000 0.0000 1.0
O O3 18 0.0303 0.5151 0.2664 1.0
O O4 6 0.0000 0.0000 0.2678 1.0
]
|
[0.184,0.439,0.381,0.364,0.64,0.63,0.671,0.576,0.373,0.48,0.76,0.188,0.802,0.75,0.363,0.764,0.816,0.946,0.755,0.897,1.0,0.7,0.449,0.433,0.22,0.212,0.185,0.175,0.171,0.162,0.145,0.119,0.104,0.083,0.068,0.068,0.065,0.062,0.055,0.052]
|
Mattergen
|
Y2CdS4
|
data_[Y16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.3140]
_cell_length_b [11.3140]
_cell_length_c [11.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2CdS4]
_chemical_formula_sum '[Y16 Cd8 S32]'
_cell_volume [1448.2597]
_cell_formula_units_Z [8]
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 16 0.1250 0.1250 0.6250 1.0
Cd Cd1 8 0.0000 0.0000 0.0000 1.0
S S2 32 0.1177 0.1177 0.3823 1.0
]
|
[0.29,0.504,0.461,0.461,0.247,0.701,0.701,0.351,0.931,0.433,0.59,0.804,0.804,0.996,0.996,0.734,0.901,0.681,0.567,0.834,1.0,0.67,0.438,0.438,0.35,0.218,0.218,0.209,0.207,0.154,0.136,0.13,0.13,0.113,0.113,0.101,0.097,0.083,0.066,0.054]
|
Mattergen
|
Cs2Li(InBr3)2
|
data_[Cs4Li2In4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1185]
_cell_length_b [8.1603]
_cell_length_c [9.3008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Li(InBr3)2]
_chemical_formula_sum '[Cs4 Li2 In4 Br12]'
_cell_volume [905.9922]
_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 0.2167 0.5000 0.1994 1.0
Li Li1 2 0.0000 0.5000 0.5000 1.0
In In2 4 0.0322 0.0000 0.1793 1.0
Br Br3 8 0.0554 0.2781 0.7601 1.0
Br Br4 4 0.2397 0.5000 0.6049 1.0
]
|
[0.251,0.283,0.346,0.242,0.294,0.25,0.325,0.277,0.515,0.333,0.461,0.429,0.242,0.493,0.508,0.415,0.585,0.446,0.426,0.285,1.0,0.904,0.887,0.769,0.583,0.531,0.486,0.454,0.448,0.377,0.356,0.355,0.336,0.334,0.286,0.261,0.229,0.223,0.215,0.2]
|
Mattergen
|
HoTmAlAu
|
data_[Ho1Tm1Al1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4723]
_cell_length_b [3.4723]
_cell_length_c [7.6138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [HoTmAlAu]
_chemical_formula_sum '[Ho1 Tm1 Al1 Au1]'
_cell_volume [91.7972]
_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
[
Ho Ho0 1 0.0000 0.0000 0.3593 1.0
Tm Tm1 1 0.0000 0.0000 0.8503 1.0
Al Al2 1 0.5000 0.5000 0.1034 1.0
Au Au3 1 0.5000 0.5000 0.6150 1.0
]
|
[0.389,0.407,0.721,0.129,0.685,0.586,0.314,0.821,0.531,0.896,0.428,0.98,0.991,0.491,0.864,0.285,0.677,0.791,0.602,0.26,1.0,0.445,0.337,0.33,0.193,0.158,0.146,0.114,0.103,0.089,0.083,0.077,0.076,0.069,0.051,0.04,0.036,0.035,0.031,0.027]
|
Mattergen
|
K3Rb3CdBr8
|
data_[K9Rb9Cd3Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.5008]
_cell_length_b [9.5008]
_cell_length_c [23.8408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3Rb3CdBr8]
_chemical_formula_sum '[K9 Rb9 Cd3 Br24]'
_cell_volume [1863.6750]
_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 9 0.0000 0.5000 0.0000 1.0
Rb Rb1 9 0.0000 0.5000 0.5000 1.0
Cd Cd2 3 0.0000 0.0000 0.0000 1.0
Br Br3 18 0.0466 0.5233 0.7350 1.0
Br Br4 6 0.0000 0.0000 0.2542 1.0
]
|
[0.292,0.126,0.421,0.414,0.519,0.685,0.383,0.675,0.602,0.537,0.756,0.384,0.242,0.507,0.318,0.124,0.76,0.38,0.53,0.436,1.0,0.413,0.339,0.321,0.158,0.116,0.11,0.099,0.092,0.074,0.069,0.065,0.049,0.045,0.043,0.039,0.037,0.033,0.033,0.033]
|
Mattergen
|
PrSmPCl
|
data_[Pr3Sm3P3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0251]
_cell_length_b [4.0251]
_cell_length_c [21.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PrSmPCl]
_chemical_formula_sum '[Pr3 Sm3 P3 Cl3]'
_cell_volume [307.8323]
_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
[
Pr Pr0 3 0.0000 0.0000 0.1602 1.0
Sm Sm1 3 0.0000 0.0000 0.9692 1.0
P P2 3 0.0000 0.0000 0.5683 1.0
Cl Cl3 3 0.0000 0.0000 0.3943 1.0
]
|
[0.365,0.288,0.501,0.338,0.545,0.27,0.298,0.632,0.429,0.576,0.837,0.134,0.588,0.662,0.772,0.956,0.764,0.904,0.585,0.614,1.0,0.582,0.445,0.424,0.251,0.224,0.217,0.203,0.193,0.188,0.176,0.118,0.115,0.109,0.107,0.102,0.091,0.089,0.087,0.078]
|
Mattergen
|
CsInBi4
|
data_[Cs4In4Bi16]
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
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8618]
_cell_length_b [8.2601]
_cell_length_c [8.0128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsInBi4]
_chemical_formula_sum '[Cs4 In4 Bi16]'
_cell_volume [969.3919]
_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 0.2270 0.0000 0.8632 1.0
In In1 4 0.0457 0.5000 0.7778 1.0
Bi Bi2 8 0.0878 0.2114 0.4072 1.0
Bi Bi3 4 0.0000 0.2108 0.0000 1.0
Bi Bi4 4 0.2083 0.5000 0.5895 1.0
]
|
[0.275,0.39,0.296,0.278,0.477,0.368,0.124,0.369,0.319,0.312,0.362,0.45,0.453,0.134,0.429,0.348,0.305,0.38,0.472,0.487,1.0,0.732,0.712,0.637,0.51,0.431,0.402,0.377,0.329,0.326,0.319,0.316,0.293,0.285,0.256,0.246,0.239,0.238,0.238,0.237]
|
Mattergen
|
Zr2NiS4
|
data_[Zr4Ni2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.3335]
_cell_length_b [3.6933]
_cell_length_c [6.3091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr2NiS4]
_chemical_formula_sum '[Zr4 Ni2 S8]'
_cell_volume [273.7473]
_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
[
Zr Zr0 2 0.0023 0.5000 0.5069 1.0
Zr Zr1 2 0.4959 0.5000 0.9893 1.0
Ni Ni2 2 0.3242 0.0000 0.6566 1.0
S S3 2 0.1257 0.5000 0.9607 1.0
S S4 2 0.1281 0.0000 0.4631 1.0
S S5 2 0.3682 0.5000 0.5282 1.0
S S6 2 0.3730 0.0000 0.0459 1.0
]
|
[0.355,0.168,0.465,0.358,0.554,0.465,0.467,0.548,0.355,0.612,0.311,0.177,0.515,0.668,0.177,0.467,0.742,0.358,0.614,0.314,1.0,0.915,0.546,0.49,0.483,0.282,0.261,0.252,0.239,0.194,0.182,0.179,0.148,0.146,0.142,0.139,0.124,0.115,0.098,0.094]
|
Mattergen
|
LiLa2Zn3Sn4
|
data_[Li1La2Zn3Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.6599]
_cell_length_b [4.6599]
_cell_length_c [11.0671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [LiLa2Zn3Sn4]
_chemical_formula_sum '[Li1 La2 Zn3 Sn4]'
_cell_volume [240.3152]
_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
[
Li Li0 1 0.5000 0.5000 0.5000 1.0
La La1 2 0.0000 0.5000 0.7526 1.0
Zn Zn2 2 0.0000 0.5000 0.1346 1.0
Zn Zn3 1 0.0000 0.0000 0.5000 1.0
Sn Sn4 2 0.0000 0.5000 0.3672 1.0
Sn Sn5 1 0.0000 0.0000 0.0000 1.0
Sn Sn6 1 0.5000 0.5000 0.0000 1.0
]
|
[0.351,0.429,0.344,0.559,0.504,0.679,0.728,0.62,0.301,0.474,0.314,0.898,0.089,0.971,0.636,0.871,0.808,0.921,0.724,0.829,1.0,0.695,0.668,0.343,0.343,0.281,0.247,0.239,0.215,0.2,0.172,0.154,0.144,0.107,0.102,0.093,0.085,0.078,0.078,0.078]
|
Mattergen
|
NaDySnBr6
|
data_[Na2Dy2Sn2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.3599]
_cell_length_b [7.3599]
_cell_length_c [13.0646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [NaDySnBr6]
_chemical_formula_sum '[Na2 Dy2 Sn2 Br12]'
_cell_volume [612.8680]
_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 0.3333 0.6667 0.7500 1.0
Dy Dy1 2 0.3333 0.6667 0.2500 1.0
Sn Sn2 2 0.0000 0.0000 0.0000 1.0
Br Br3 12 0.0177 0.3534 0.1267 1.0
]
|
[0.309,0.409,0.216,0.473,0.172,0.54,0.812,0.639,0.443,0.823,0.347,0.573,0.767,0.597,0.865,0.626,0.914,0.739,0.633,0.488,1.0,0.785,0.593,0.521,0.413,0.209,0.208,0.207,0.203,0.186,0.184,0.157,0.121,0.086,0.079,0.079,0.077,0.073,0.073,0.072]
|
Mattergen
|
LaNiAs
|
data_[La3Ni3As3]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1554]
_cell_length_b [4.1554]
_cell_length_c [12.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [LaNiAs]
_chemical_formula_sum '[La3 Ni3 As3]'
_cell_volume [179.9596]
_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 2 0.3333 0.6667 0.6659 1.0
La La1 1 0.3333 0.6667 0.0000 1.0
Ni Ni2 2 0.6667 0.3333 0.1659 1.0
Ni Ni3 1 0.0000 0.0000 0.5000 1.0
As As4 2 0.0000 0.0000 0.1677 1.0
As As5 1 0.6667 0.3333 0.5000 1.0
]
|
[0.372,0.484,0.718,0.622,0.817,0.502,0.275,0.843,0.889,0.58,0.564,0.96,0.767,0.781,0.321,0.287,0.504,0.246,0.434,0.789,1.0,0.429,0.258,0.224,0.196,0.128,0.106,0.09,0.07,0.029,0.016,0.015,0.013,0.012,0.002,0.002,0.001,0.001,0.001,0.0]
|
Mattergen
|
Na2CeTmSe4
|
data_[Na2Ce1Tm1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
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 [7.2906]
_cell_length_b [4.1991]
_cell_length_c [7.3988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Na2CeTmSe4]
_chemical_formula_sum '[Na2 Ce1 Tm1 Se4]'
_cell_volume [213.8577]
_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 0.5000 0.5000 1.0
Na Na1 1 0.5000 0.0000 0.5000 1.0
Ce Ce2 1 0.0000 0.0000 0.0000 1.0
Tm Tm3 1 0.5000 0.5000 0.0000 1.0
Se Se4 2 0.2553 0.5000 0.2333 1.0
Se Se5 2 0.2670 0.0000 0.7714 1.0
]
|
[0.332,0.141,0.332,0.472,0.478,0.276,0.592,0.479,0.472,0.433,0.69,0.275,0.591,0.582,0.788,0.787,0.786,0.779,0.778,0.778,1.0,0.723,0.501,0.366,0.366,0.213,0.193,0.185,0.181,0.129,0.116,0.104,0.094,0.093,0.082,0.079,0.079,0.077,0.076,0.075]
|
Mattergen
|
InSbPt
|
data_[In4Sb4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5451]
_cell_length_b [6.5451]
_cell_length_c [6.5451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [InSbPt]
_chemical_formula_sum '[In4 Sb4 Pt4]'
_cell_volume [280.3834]
_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
[
In In0 4 0.0000 0.0000 0.5000 1.0
Sb Sb1 4 0.0000 0.0000 0.0000 1.0
Pt Pt2 4 0.2500 0.2500 0.2500 1.0
]
|
[0.432,0.262,0.783,0.511,0.625,0.928,0.686,0.982,0.839,0.839,0.303,0.706,0.535,0.999,0.999,-100,-100,-100,-100,-100,1.0,0.484,0.344,0.25,0.17,0.11,0.105,0.083,0.079,0.079,0.016,0.004,0.004,0.002,0.002,-100,-100,-100,-100,-100]
|
Mattergen
|
Tl3CuNi2F9
|
data_[Tl3Cu1Ni2F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8709]
_cell_length_b [5.8709]
_cell_length_c [7.1955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl3CuNi2F9]
_chemical_formula_sum '[Tl3 Cu1 Ni2 F9]'
_cell_volume [214.7830]
_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
[
Tl Tl0 2 0.3333 0.6667 0.3356 1.0
Tl Tl1 1 0.0000 0.0000 0.0000 1.0
Cu Cu2 1 0.0000 0.0000 0.5000 1.0
Ni Ni3 2 0.3333 0.6667 0.8346 1.0
F F4 6 0.1680 0.3360 0.6679 1.0
F F5 3 0.0000 0.5000 0.0000 1.0
]
|
[0.338,0.338,0.484,0.238,0.601,0.417,0.601,0.601,0.704,0.704,0.799,0.799,0.545,0.545,0.417,0.978,0.978,0.978,0.977,0.89,1.0,0.999,0.647,0.471,0.409,0.348,0.205,0.204,0.201,0.201,0.176,0.176,0.123,0.123,0.116,0.108,0.108,0.108,0.108,0.1]
|
Mattergen
|
Er5Ru4Rh
|
data_[Er5Ru4Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ru 2.2000 1.3000 0.6610
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3719]
_cell_length_b [3.3719]
_cell_length_c [17.0788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Er5Ru4Rh]
_chemical_formula_sum '[Er5 Ru4 Rh1]'
_cell_volume [194.1812]
_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 2 0.5000 0.5000 0.1015 1.0
Er Er1 2 0.5000 0.5000 0.3008 1.0
Er Er2 1 0.5000 0.5000 0.5000 1.0
Ru Ru3 2 0.0000 0.0000 0.2001 1.0
Ru Ru4 2 0.0000 0.0000 0.4003 1.0
Rh Rh5 1 0.0000 0.0000 0.0000 1.0
]
|
[0.416,0.419,0.755,0.75,0.605,0.888,0.596,0.294,0.895,0.29,0.516,0.675,0.681,0.683,0.956,0.961,0.962,0.947,0.376,0.461,1.0,0.491,0.346,0.177,0.17,0.11,0.088,0.063,0.054,0.032,0.03,0.014,0.013,0.013,0.011,0.006,0.003,0.001,0.0,0.0]
|
Mattergen
|
CaSiAg
|
data_[Ca3Si3Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.0380]
_cell_length_b [7.0380]
_cell_length_c [4.4141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [CaSiAg]
_chemical_formula_sum '[Ca3 Si3 Ag3]'
_cell_volume [189.3510]
_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
[
Ca Ca0 3 0.0000 0.5714 0.5000 1.0
Si Si1 2 0.3333 0.6667 0.0000 1.0
Si Si2 1 0.0000 0.0000 0.5000 1.0
Ag Ag3 3 0.0000 0.2435 0.0000 1.0
]
|
[0.362,0.434,0.398,0.493,0.643,0.224,0.454,0.161,0.281,0.277,0.785,0.843,0.675,0.854,0.769,0.719,0.541,0.65,0.496,0.828,1.0,0.753,0.649,0.567,0.446,0.379,0.319,0.312,0.293,0.228,0.226,0.121,0.119,0.108,0.1,0.099,0.099,0.098,0.092,0.08]
|
Mattergen
|
Er5Hg2
|
data_[Er20Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1277]
_cell_length_b [7.2614]
_cell_length_c [6.7059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er5Hg2]
_chemical_formula_sum '[Er20 Hg8]'
_cell_volume [785.2260]
_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 8 0.0937 0.1493 0.0050 1.0
Er Er1 8 0.2278 0.4736 0.2601 1.0
Er Er2 4 0.0000 0.4968 0.7500 1.0
Hg Hg3 8 0.1127 0.2471 0.5132 1.0
]
|
[0.369,0.405,0.39,0.384,0.337,0.331,0.335,0.608,0.418,0.478,0.37,0.333,0.732,0.319,0.606,0.611,0.662,0.299,0.5,0.725,1.0,0.94,0.685,0.576,0.535,0.31,0.254,0.223,0.214,0.189,0.185,0.182,0.161,0.158,0.156,0.131,0.121,0.121,0.114,0.109]
|
Mattergen
|
Nd2Dy(Y2Er)3
|
data_[Nd4Dy2Y12Er6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2236]
_cell_length_b [10.7610]
_cell_length_c [11.8934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9742]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2Dy(Y2Er)3]
_chemical_formula_sum '[Nd4 Dy2 Y12 Er6]'
_cell_volume [784.4883]
_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 4 0.0000 0.3334 0.0000 1.0
Y Y1 8 0.2489 0.3337 0.7467 1.0
Y Y2 4 0.2478 0.0000 0.7464 1.0
Dy Dy3 2 0.0000 0.0000 0.0000 1.0
Er Er4 4 0.0000 0.1664 0.5000 1.0
Er Er5 2 0.0000 0.5000 0.5000 1.0
]
|
[0.339,0.393,0.339,0.339,0.393,0.565,0.566,0.168,0.672,0.672,0.672,0.673,0.673,0.705,0.566,0.566,0.324,0.832,0.671,0.672,1.0,0.67,0.501,0.498,0.337,0.238,0.236,0.178,0.14,0.14,0.14,0.14,0.139,0.121,0.118,0.118,0.079,0.074,0.07,0.07]
|
Mattergen
|
La2BrN
|
data_[La4Br2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7880]
_cell_length_b [3.7880]
_cell_length_c [15.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [La2BrN]
_chemical_formula_sum '[La4 Br2 N2]'
_cell_volume [188.4875]
_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 0.3333 0.6667 0.5901 1.0
Br Br1 2 0.3333 0.6667 0.2500 1.0
N N2 2 0.0000 0.0000 0.0000 1.0
]
|
[0.362,0.534,0.302,0.679,0.658,0.395,0.885,0.503,0.688,0.911,0.309,0.13,0.974,0.757,0.996,0.561,0.623,0.402,0.854,0.261,1.0,0.24,0.227,0.194,0.177,0.156,0.15,0.146,0.14,0.063,0.049,0.048,0.043,0.041,0.041,0.033,0.031,0.029,0.025,0.024]
|
Mattergen
|
Cs2NiBrCl6
|
data_[Cs4Ni2Br2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.8404]
_cell_length_b [9.8139]
_cell_length_c [8.1086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs2NiBrCl6]
_chemical_formula_sum '[Cs4 Ni2 Br2 Cl12]'
_cell_volume [623.9182]
_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 0.2483 0.7529 1.0
Ni Ni1 2 0.0000 0.0000 0.2415 1.0
Br Br2 2 0.0000 0.5000 0.2634 1.0
Cl Cl3 4 0.0000 0.2513 0.2225 1.0
Cl Cl4 4 0.1993 0.0000 0.4357 1.0
Cl Cl5 4 0.2012 0.0000 0.0478 1.0
]
|
[0.267,0.353,0.547,0.244,0.252,0.407,0.324,0.317,0.442,0.579,0.452,0.479,0.484,0.563,0.713,0.576,0.723,0.515,0.682,0.497,1.0,0.635,0.345,0.338,0.308,0.259,0.232,0.229,0.2,0.184,0.18,0.113,0.109,0.098,0.096,0.093,0.092,0.092,0.09,0.086]
|
Mattergen
|
Na3Mg2RhO6
|
data_[Na6Mg4Rh2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3363]
_cell_length_b [9.2468]
_cell_length_c [5.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Mg2RhO6]
_chemical_formula_sum '[Na6 Mg4 Rh2 O12]'
_cell_volume [265.8533]
_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 0.1678 0.5000 1.0
Na Na1 2 0.0000 0.5000 0.5000 1.0
Mg Mg2 4 0.0000 0.3331 0.0000 1.0
Rh Rh3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.2274 0.8405 0.2036 1.0
O O5 4 0.2492 0.5000 0.2017 1.0
]
|
[0.45,0.183,0.45,0.222,0.246,0.635,0.667,0.393,0.213,0.282,0.37,0.326,0.636,0.667,0.394,0.832,0.376,0.582,0.378,0.974,1.0,0.678,0.5,0.45,0.346,0.286,0.281,0.259,0.247,0.237,0.185,0.151,0.143,0.141,0.129,0.127,0.095,0.09,0.088,0.072]
|
Mattergen
|
NbV5Ga6
|
data_[Nb1V5Ga6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.8362]
_cell_length_b [5.3929]
_cell_length_c [6.7096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NbV5Ga6]
_chemical_formula_sum '[Nb1 V5 Ga6]'
_cell_volume [174.7200]
_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
[
Nb Nb0 1 0.0000 0.0000 0.0000 1.0
V V1 2 0.3291 0.5000 0.3328 1.0
V V2 2 0.3432 0.0000 0.3361 1.0
V V3 1 0.0000 0.5000 0.0000 1.0
Ga Ga4 4 0.1682 0.2530 0.6620 1.0
Ga Ga5 2 0.5000 0.2571 0.0000 1.0
]
|
[0.447,0.531,0.449,0.449,0.5,0.753,0.753,0.887,0.931,0.931,0.934,0.935,0.966,0.775,0.78,0.888,0.888,0.971,0.97,0.245,1.0,0.594,0.495,0.494,0.357,0.196,0.196,0.12,0.106,0.106,0.105,0.105,0.097,0.09,0.088,0.06,0.06,0.048,0.048,0.028]
|
Mattergen
|
YbNdNi2
|
data_[Yb4Nd4Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8086]
_cell_length_b [6.8086]
_cell_length_c [6.8086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbNdNi2]
_chemical_formula_sum '[Yb4 Nd4 Ni8]'
_cell_volume [315.6251]
_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
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Nd Nd1 4 0.0000 0.0000 0.5000 1.0
Ni Ni2 8 0.2500 0.2500 0.2500 1.0
]
|
[0.415,0.749,0.291,0.598,0.885,0.676,0.513,0.951,0.951,0.251,0.49,0.657,0.935,0.801,0.801,-100,-100,-100,-100,-100,1.0,0.344,0.213,0.172,0.107,0.089,0.064,0.046,0.046,0.008,0.004,0.002,0.002,0.002,0.002,-100,-100,-100,-100,-100]
|
Mattergen
|
HfHgS2
|
data_[Hf4Hg4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.7392]
_cell_length_b [3.6145]
_cell_length_c [6.2977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HfHgS2]
_chemical_formula_sum '[Hf4 Hg4 S8]'
_cell_volume [443.0832]
_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
[
Hf Hf0 2 0.0273 0.5000 0.1964 1.0
Hf Hf1 2 0.0280 0.0000 0.6971 1.0
Hg Hg2 2 0.2749 0.0000 0.2145 1.0
Hg Hg3 2 0.2799 0.0000 0.7184 1.0
S S4 2 0.1025 0.0000 0.4021 1.0
S S5 2 0.1030 0.5000 0.9039 1.0
S S6 2 0.4524 0.5000 0.9896 1.0
S S7 2 0.4528 0.0000 0.4914 1.0
]
|
[0.203,0.35,0.278,0.319,0.365,0.314,0.409,0.326,0.41,0.376,0.481,0.601,0.675,0.427,0.561,0.421,0.571,0.463,0.434,0.433,1.0,0.386,0.305,0.27,0.237,0.224,0.182,0.174,0.146,0.146,0.143,0.122,0.118,0.116,0.112,0.106,0.104,0.099,0.099,0.098]
|
Mattergen
|
Sm(AgS)3
|
data_[Sm6Ag18S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.3316]
_cell_length_b [7.3316]
_cell_length_c [20.2814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm(AgS)3]
_chemical_formula_sum '[Sm6 Ag18 S18]'
_cell_volume [944.1288]
_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
[
Sm Sm0 6 0.0000 0.0000 0.3339 1.0
Ag Ag1 18 0.0023 0.6783 0.1221 1.0
S S2 18 0.0021 0.6528 0.9244 1.0
]
|
[0.308,0.402,0.475,0.635,0.666,0.821,0.574,0.526,0.162,0.769,0.183,0.67,0.445,0.869,0.249,0.946,0.832,0.906,0.73,0.852,1.0,0.872,0.62,0.213,0.194,0.19,0.175,0.164,0.144,0.141,0.119,0.114,0.111,0.094,0.078,0.069,0.066,0.06,0.057,0.055]
|
Mattergen
|
PrNdFe4
|
data_[Pr4Nd4Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4705]
_cell_length_b [7.4705]
_cell_length_c [7.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [PrNdFe4]
_chemical_formula_sum '[Pr4 Nd4 Fe16]'
_cell_volume [416.9246]
_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 4 0.2500 0.2500 0.7500 1.0
Nd Nd1 4 0.0000 0.0000 0.0000 1.0
Fe Fe2 16 0.1251 0.1251 0.3749 1.0
]
|
[0.445,0.377,0.721,0.721,0.675,0.794,0.465,0.229,0.946,0.905,0.96,0.594,0.836,0.542,0.265,0.611,0.85,0.85,-100,-100,1.0,0.63,0.306,0.306,0.235,0.224,0.157,0.119,0.107,0.102,0.049,0.033,0.027,0.004,0.0,0.0,0.0,0.0,-100,-100]
|
Mattergen
|
CaCoGe2
|
data_[Ca4Co4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2724]
_cell_length_b [16.7483]
_cell_length_c [4.1530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaCoGe2]
_chemical_formula_sum '[Ca4 Co4 Ge8]'
_cell_volume [297.1688]
_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 0.1077 0.7500 1.0
Co Co1 4 0.0000 0.3177 0.7500 1.0
Ge Ge2 4 0.0000 0.2493 0.2500 1.0
Ge Ge3 4 0.0000 0.4543 0.7500 1.0
]
|
[0.379,0.543,0.47,0.484,0.117,0.432,0.238,0.378,0.693,0.653,0.236,0.597,0.266,0.801,0.822,0.795,0.627,0.912,0.932,0.541,1.0,0.411,0.379,0.347,0.339,0.311,0.287,0.228,0.227,0.174,0.123,0.121,0.117,0.106,0.098,0.097,0.096,0.087,0.083,0.079]
|
Mattergen
|
Tm4Hg5Ir2
|
data_[Tm4Hg5Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Hg 2.0000 1.5000 1.2450
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6796]
_cell_length_b [3.5912]
_cell_length_c [9.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tm4Hg5Ir2]
_chemical_formula_sum '[Tm4 Hg5 Ir2]'
_cell_volume [258.8479]
_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
[
Tm Tm0 2 0.1806 0.5000 0.8510 1.0
Tm Tm1 2 0.2107 0.5000 0.4383 1.0
Hg Hg2 2 0.1686 0.0000 0.1431 1.0
Hg Hg3 2 0.4605 0.0000 0.6652 1.0
Hg Hg4 1 0.5000 0.0000 0.0000 1.0
Ir Ir5 2 0.0809 0.0000 0.6401 1.0
]
|
[0.38,0.381,0.365,0.391,0.424,0.425,0.393,0.565,0.275,0.432,0.355,0.402,0.434,0.426,0.488,0.704,0.396,0.705,0.45,0.429,1.0,0.695,0.682,0.594,0.487,0.486,0.486,0.437,0.35,0.308,0.307,0.274,0.242,0.227,0.226,0.221,0.205,0.182,0.169,0.151]
|
Mattergen
|
Ho4HfZr3N8
|
data_[Ho12Hf3Zr9N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.6568]
_cell_length_b [6.6568]
_cell_length_c [16.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ho4HfZr3N8]
_chemical_formula_sum '[Ho12 Hf3 Zr9 N24]'
_cell_volume [632.8905]
_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
[
Ho Ho0 9 0.0000 0.5000 0.5000 1.0
Ho Ho1 3 -0.0000 -0.0000 0.5000 1.0
Hf Hf2 3 0.0000 0.0000 0.0000 1.0
Zr Zr3 9 0.0000 0.5000 0.0000 1.0
N N4 18 0.0046 0.5023 0.7442 1.0
N N5 6 0.0000 0.0000 0.2548 1.0
]
|
[0.366,0.423,0.362,0.608,0.613,0.729,0.767,0.724,0.731,0.905,1.0,0.179,0.758,0.35,0.181,0.209,0.462,0.643,0.349,0.295,1.0,0.994,0.344,0.336,0.329,0.29,0.164,0.149,0.143,0.103,0.066,0.058,0.056,0.044,0.037,0.026,0.025,0.015,0.015,0.012]
|
Mattergen
|
LiNd(MgCd2)2
|
data_[Li3Nd3Mg6Cd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9386]
_cell_length_b [4.9386]
_cell_length_c [25.8345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiNd(MgCd2)2]
_chemical_formula_sum '[Li3 Nd3 Mg6 Cd12]'
_cell_volume [545.6782]
_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 0.5000 1.0
Nd Nd1 3 0.0000 0.0000 0.0000 1.0
Mg Mg2 6 0.0000 0.0000 0.2481 1.0
Cd Cd3 6 0.0000 0.0000 0.1305 1.0
Cd Cd4 6 0.0000 0.0000 0.3890 1.0
]
|
[0.404,0.387,0.277,0.569,0.716,0.356,0.301,0.727,0.735,0.234,0.974,0.243,0.859,0.682,0.547,0.114,0.697,0.991,0.496,0.943,1.0,0.924,0.361,0.299,0.291,0.277,0.256,0.17,0.166,0.134,0.126,0.124,0.104,0.09,0.082,0.079,0.077,0.077,0.074,0.072]
|
Mattergen
|
Pr2ZnGe
|
data_[Pr4Zn2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0959]
_cell_length_b [4.1917]
_cell_length_c [8.7585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr2ZnGe]
_chemical_formula_sum '[Pr4 Zn2 Ge2]'
_cell_volume [210.4402]
_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 2 0.2098 0.2500 0.4200 1.0
Pr Pr1 2 0.2840 0.7500 0.0620 1.0
Zn Zn2 2 0.1589 0.2500 0.7790 1.0
Ge Ge3 2 0.3637 0.7500 0.7066 1.0
]
|
[0.338,0.339,0.347,0.456,0.42,0.423,0.293,0.344,0.349,0.424,0.48,0.678,0.588,0.602,0.601,0.604,0.675,0.86,0.672,0.857,1.0,0.963,0.499,0.497,0.487,0.485,0.484,0.48,0.457,0.447,0.44,0.302,0.226,0.208,0.198,0.193,0.149,0.146,0.144,0.14]
|
Mattergen
|
HoZr3Zn8
|
data_[Ho3Zr9Zn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.2976]
_cell_length_b [5.2976]
_cell_length_c [25.9364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HoZr3Zn8]
_chemical_formula_sum '[Ho3 Zr9 Zn24]'
_cell_volume [630.3868]
_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
[
Ho Ho0 3 0.0000 0.0000 0.8756 1.0
Zr Zr1 3 0.0000 0.0000 0.0019 1.0
Zr Zr2 3 0.0000 0.0000 0.3746 1.0
Zr Zr3 3 0.0000 0.0000 0.4972 1.0
Zn Zn4 9 0.0005 0.5002 0.9388 1.0
Zn Zn5 9 0.1676 0.3351 0.7699 1.0
Zn Zn6 3 0.0000 0.0000 0.1869 1.0
Zn Zn7 3 0.0000 0.0000 0.6877 1.0
]
|
[0.444,0.444,0.443,0.376,0.376,0.464,0.791,0.791,0.718,0.718,0.673,0.464,0.719,0.943,0.957,0.673,0.673,0.902,0.903,0.943,1.0,0.515,0.51,0.435,0.431,0.415,0.245,0.24,0.236,0.229,0.157,0.131,0.111,0.109,0.087,0.079,0.077,0.067,0.066,0.054]
|
Mattergen
|
Rb5CuHgO2
|
data_[Rb5Cu1Hg1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.8305]
_cell_length_b [5.8305]
_cell_length_c [9.4653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Rb5CuHgO2]
_chemical_formula_sum '[Rb5 Cu1 Hg1 O2]'
_cell_volume [321.7746]
_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
[
Rb Rb0 4 0.0000 0.5000 0.2115 1.0
Rb Rb1 1 0.0000 0.0000 0.5000 1.0
Cu Cu2 1 0.0000 0.0000 0.0000 1.0
Hg Hg3 1 0.5000 0.5000 0.5000 1.0
O O4 2 0.0000 0.0000 0.1927 1.0
]
|
[0.319,0.341,0.592,0.262,0.199,0.488,0.469,0.551,0.314,0.592,0.397,0.104,0.794,0.59,0.661,0.806,0.423,0.976,0.56,0.794,1.0,0.565,0.353,0.331,0.284,0.206,0.195,0.166,0.146,0.115,0.105,0.104,0.099,0.099,0.096,0.091,0.09,0.09,0.088,0.074]
|
Mattergen
|
TbInI
|
data_[Tb2In2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
In 1.7800 1.5500 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5269]
_cell_length_b [4.5269]
_cell_length_c [12.0126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TbInI]
_chemical_formula_sum '[Tb2 In2 I2]'
_cell_volume [213.1941]
_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 0.1789 1.0
In In1 2 0.3333 0.6667 0.0419 1.0
I I2 2 0.3333 0.6667 0.6651 1.0
]
|
[0.355,0.082,0.302,0.443,0.491,0.577,0.749,0.265,0.543,0.687,0.837,0.72,0.678,0.803,0.451,0.845,0.741,0.954,0.503,0.569,1.0,0.901,0.765,0.617,0.325,0.252,0.229,0.191,0.151,0.148,0.132,0.127,0.123,0.104,0.101,0.075,0.069,0.068,0.063,0.057]
|
Mattergen
|
Li2Er2ScTl2
|
data_[Li6Er6Sc3Tl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7541]
_cell_length_b [4.7541]
_cell_length_c [26.0358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Er2ScTl2]
_chemical_formula_sum '[Li6 Er6 Sc3 Tl6]'
_cell_volume [509.6006]
_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 6 0.0000 0.0000 0.3858 1.0
Er Er1 6 0.0000 0.0000 0.1251 1.0
Sc Sc2 3 0.0000 0.0000 0.0000 1.0
Tl Tl3 6 0.0000 0.0000 0.2652 1.0
]
|
[0.421,0.391,0.252,0.36,0.307,0.243,0.585,0.741,0.74,0.563,0.227,0.482,0.563,0.722,0.759,0.863,0.495,0.528,0.899,0.665,1.0,0.896,0.708,0.674,0.485,0.364,0.286,0.285,0.281,0.222,0.216,0.194,0.193,0.184,0.178,0.13,0.125,0.115,0.113,0.107]
|
Mattergen
|
SmAsHPd
|
data_[Sm1As1H1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3683]
_cell_length_b [4.3683]
_cell_length_c [3.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SmAsHPd]
_chemical_formula_sum '[Sm1 As1 H1 Pd1]'
_cell_volume [65.0980]
_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 1 0.3333 0.6667 0.6934 1.0
As As1 1 0.6667 0.3333 0.1703 1.0
Pd Pd2 1 0.0000 0.0000 0.2123 1.0
H H3 1 0.0000 0.0000 0.6849 1.0
]
|
[0.365,0.459,0.707,0.597,0.778,0.512,0.854,0.837,0.261,0.998,0.582,0.928,0.765,0.534,0.725,0.251,0.529,0.887,0.961,0.799,1.0,0.506,0.268,0.246,0.221,0.119,0.085,0.084,0.076,0.056,0.027,0.014,0.012,0.012,0.009,0.009,0.006,0.001,0.0,0.0]
|
Mattergen
|
TaAlGe
|
data_[Ta8Al8Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.0887]
_cell_length_b [8.9921]
_cell_length_c [8.5769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [TaAlGe]
_chemical_formula_sum '[Ta8 Al8 Ge8]'
_cell_volume [392.4607]
_cell_formula_units_Z [8]
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 8 0.0000 0.0000 0.9357 1.0
Al Al1 8 0.0000 0.0000 0.2734 1.0
Ge Ge2 8 0.0000 0.0000 0.6028 1.0
]
|
[0.416,0.251,0.453,0.527,0.32,0.446,0.404,0.709,0.719,0.458,0.766,0.8,0.815,0.654,0.849,0.667,0.944,0.953,0.981,0.468,1.0,0.808,0.79,0.511,0.455,0.413,0.246,0.21,0.201,0.176,0.167,0.147,0.14,0.126,0.124,0.117,0.096,0.094,0.089,0.081]
|
Mattergen
|
HoErZnGa
|
data_[Ho4Er4Zn4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0723]
_cell_length_b [7.0723]
_cell_length_c [7.0723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HoErZnGa]
_chemical_formula_sum '[Ho4 Er4 Zn4 Ga4]'
_cell_volume [353.7399]
_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
[
Ho Ho0 4 0.0000 0.0000 0.0000 1.0
Er Er1 4 0.0000 0.0000 0.5000 1.0
Zn Zn2 4 0.2500 0.2500 0.7500 1.0
Ga Ga3 4 0.2500 0.2500 0.2500 1.0
]
|
[0.399,0.717,0.28,0.574,0.969,0.846,0.648,0.493,0.908,0.908,0.242,0.471,0.892,0.63,0.767,0.767,-100,-100,-100,-100,1.0,0.357,0.185,0.176,0.159,0.11,0.077,0.056,0.039,0.039,0.0,0.0,0.0,0.0,0.0,0.0,-100,-100,-100,-100]
|
Mattergen
|
NaLi2AsS4
|
data_[Na2Li4As2S8]
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
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.3339]
_cell_length_b [6.3339]
_cell_length_c [8.6212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [NaLi2AsS4]
_chemical_formula_sum '[Na2 Li4 As2 S8]'
_cell_volume [345.8704]
_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 0.0000 1.0
Li Li1 4 0.0000 0.5000 0.2500 1.0
As As2 2 0.0000 0.0000 0.5000 1.0
S S3 8 0.2022 0.2022 0.3557 1.0
]
|
[0.319,0.193,0.22,0.391,0.57,0.558,0.447,0.37,0.499,0.591,0.599,0.704,0.681,0.52,0.903,0.777,0.229,0.507,0.762,0.701,1.0,0.808,0.512,0.305,0.301,0.3,0.298,0.218,0.162,0.155,0.128,0.111,0.096,0.092,0.079,0.078,0.071,0.068,0.063,0.061]
|
Mattergen
|
Na2Mn(CrS3)2
|
data_[Na4Mn2Cr4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0664]
_cell_length_b [10.4949]
_cell_length_c [6.9583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Mn(CrS3)2]
_chemical_formula_sum '[Na4 Mn2 Cr4 S12]'
_cell_volume [424.0066]
_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 0.1661 0.0000 1.0
Mn Mn1 2 0.0000 0.0000 0.5000 1.0
Cr Cr2 4 0.0000 0.3326 0.5000 1.0
S S3 8 0.2287 0.1644 0.6933 1.0
S S4 4 0.2367 0.5000 0.6937 1.0
]
|
[0.148,0.385,0.385,0.581,0.524,0.484,0.581,0.714,0.524,0.484,0.659,0.331,0.713,0.811,0.97,0.971,0.97,0.659,0.602,0.602,1.0,0.766,0.382,0.232,0.209,0.168,0.116,0.105,0.105,0.084,0.084,0.065,0.053,0.05,0.044,0.044,0.044,0.042,0.041,0.041]
|
Mattergen
|
SmEuSn2
|
data_[Sm2Eu2Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Eu 1.2000 1.8500 1.1985
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0645]
_cell_length_b [5.0645]
_cell_length_c [9.0905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SmEuSn2]
_chemical_formula_sum '[Sm2 Eu2 Sn4]'
_cell_volume [233.1624]
_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
Eu Eu1 2 0.0000 0.0000 0.5000 1.0
Sn Sn2 4 0.0000 0.5000 0.2500 1.0
]
|
[0.353,0.394,0.682,0.603,0.441,0.567,0.739,0.988,0.745,0.931,0.953,0.982,0.834,0.949,0.276,0.217,0.453,0.526,0.613,0.639,1.0,0.376,0.311,0.225,0.138,0.135,0.123,0.12,0.12,0.068,0.064,0.061,0.044,0.016,0.011,0.01,0.006,0.004,0.002,0.002]
|
Mattergen
|
Pr2Ga3CuNi4
|
data_[Pr2Ga3Cu1Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1532]
_cell_length_b [4.1532]
_cell_length_c [9.9286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Pr2Ga3CuNi4]
_chemical_formula_sum '[Pr2 Ga3 Cu1 Ni4]'
_cell_volume [171.2574]
_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 0.0000 0.5000 0.7493 1.0
Ga Ga1 2 0.0000 0.5000 0.1240 1.0
Ga Ga2 1 0.0000 0.0000 0.5000 1.0
Cu Cu3 1 0.5000 0.5000 0.5000 1.0
Ni Ni4 2 0.0000 0.5000 0.3683 1.0
Ni Ni5 1 0.0000 0.0000 0.0000 1.0
Ni Ni6 1 0.5000 0.5000 0.0000 1.0
]
|
[0.395,0.385,0.484,0.632,0.566,0.831,0.77,0.338,0.704,0.718,0.533,0.825,0.258,0.643,0.402,0.95,0.853,0.799,0.925,0.835,1.0,0.734,0.606,0.346,0.267,0.213,0.207,0.194,0.191,0.146,0.088,0.077,0.064,0.059,0.058,0.058,0.052,0.033,0.028,0.027]
|
Mattergen
|
LaTb2Ho
|
data_[La3Tb6Ho3]
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
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6177]
_cell_length_b [3.6177]
_cell_length_c [34.9744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaTb2Ho]
_chemical_formula_sum '[La3 Tb6 Ho3]'
_cell_volume [396.4055]
_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 0.3335 1.0
Tb Tb1 3 0.0000 0.0000 0.7522 1.0
Tb Tb2 3 0.0000 0.0000 0.9146 1.0
Ho Ho3 3 0.0000 0.0000 0.4997 1.0
]
|
[0.348,0.375,0.341,0.669,0.561,0.322,0.646,0.592,0.951,0.69,0.673,0.933,0.918,0.517,0.337,0.318,0.429,0.392,0.895,0.849,1.0,0.91,0.526,0.465,0.401,0.339,0.207,0.195,0.169,0.157,0.152,0.136,0.127,0.124,0.119,0.116,0.111,0.108,0.081,0.067]
|
Mattergen
|
ZrIn
|
data_[Zr1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1636]
_cell_length_b [3.1636]
_cell_length_c [4.4577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrIn]
_chemical_formula_sum '[Zr1 In1]'
_cell_volume [44.6140]
_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
[
Zr Zr0 1 0.0000 0.0000 0.0000 1.0
In In1 1 0.5000 0.5000 0.5000 1.0
]
|
[0.386,0.448,0.775,0.649,0.45,0.777,0.648,0.816,0.968,0.973,0.221,0.313,0.504,0.556,0.893,0.692,0.734,0.856,0.695,-100,1.0,0.329,0.248,0.214,0.163,0.123,0.108,0.107,0.035,0.017,0.011,0.011,0.006,0.004,0.002,0.002,0.002,0.001,0.001,-100]
|
Mattergen
|
Li2Ce3(As2Pd)2
|
data_[Li2Ce3As4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3565]
_cell_length_b [4.3565]
_cell_length_c [14.5928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2Ce3(As2Pd)2]
_chemical_formula_sum '[Li2 Ce3 As4 Pd2]'
_cell_volume [239.8533]
_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
[
Li Li0 2 0.3333 0.6667 0.4418 1.0
Ce Ce1 2 0.0000 0.0000 0.2701 1.0
Ce Ce2 1 0.0000 0.0000 0.0000 1.0
As As3 2 0.3333 0.6667 0.1275 1.0
As As4 2 0.3333 0.6667 0.6259 1.0
Pd Pd5 2 0.3333 0.6667 0.8567 1.0
]
|
[0.067,0.38,0.461,0.333,0.609,0.788,0.743,0.135,0.684,0.271,0.84,0.578,0.296,0.762,0.466,0.482,0.556,0.262,0.845,0.434,1.0,0.932,0.611,0.404,0.239,0.219,0.164,0.144,0.142,0.124,0.102,0.086,0.078,0.074,0.068,0.067,0.066,0.065,0.059,0.056]
|
Mattergen
|
LiSmInPd
|
data_[Li4Sm4In4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8958]
_cell_length_b [6.8958]
_cell_length_c [6.8958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiSmInPd]
_chemical_formula_sum '[Li4 Sm4 In4 Pd4]'
_cell_volume [327.9111]
_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 0.0000 1.0
Sm Sm1 4 0.2500 0.2500 0.7500 1.0
In In2 4 0.2500 0.2500 0.2500 1.0
Pd Pd3 4 0.0000 0.0000 0.5000 1.0
]
|
[0.41,0.738,0.287,0.248,0.59,1.0,0.872,0.484,0.667,0.506,0.648,0.936,0.936,0.789,0.789,0.92,-100,-100,-100,-100,1.0,0.348,0.204,0.199,0.172,0.159,0.108,0.101,0.078,0.059,0.042,0.038,0.038,0.031,0.031,0.031,-100,-100,-100,-100]
|
Mattergen
|
MgSnPd
|
data_[Mg2Sn2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.5997]
_cell_length_b [3.5997]
_cell_length_c [8.8872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [MgSnPd]
_chemical_formula_sum '[Mg2 Sn2 Pd2]'
_cell_volume [115.1598]
_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 0.2914 1.0
Sn Sn1 2 0.0000 0.0000 0.6093 1.0
Pd Pd2 2 0.0000 0.0000 0.9492 1.0
]
|
[0.438,0.392,0.734,0.297,0.564,0.222,0.823,0.454,0.947,0.942,0.975,0.828,0.647,0.643,0.697,0.612,0.894,0.609,0.986,0.868,1.0,0.684,0.437,0.316,0.243,0.205,0.154,0.134,0.112,0.11,0.105,0.078,0.076,0.063,0.062,0.057,0.051,0.036,0.034,0.022]
|
Mattergen
|
TbCe(SiNi)2
|
data_[Tb1Ce1Si2Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0472]
_cell_length_b [4.0472]
_cell_length_c [7.8386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TbCe(SiNi)2]
_chemical_formula_sum '[Tb1 Ce1 Si2 Ni2]'
_cell_volume [111.1946]
_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 0.0000 0.0000 0.5000 1.0
Ce Ce1 1 0.0000 0.0000 0.0000 1.0
Si Si2 2 0.3333 0.6667 0.7488 1.0
Ni Ni3 2 0.3333 0.6667 0.2546 1.0
]
|
[0.381,0.498,0.282,0.64,0.738,0.842,0.515,0.867,0.595,0.918,0.31,0.58,0.992,0.791,0.252,0.804,0.564,0.48,0.595,0.967,1.0,0.362,0.287,0.221,0.217,0.195,0.109,0.09,0.079,0.059,0.048,0.042,0.04,0.034,0.034,0.033,0.028,0.016,0.007,0.007]
|
Mattergen
|
PrEu2Zn
|
data_[Pr1Eu2Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Eu 1.2000 1.8500 1.1985
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7344]
_cell_length_b [3.7344]
_cell_length_c [9.3453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrEu2Zn]
_chemical_formula_sum '[Pr1 Eu2 Zn1]'
_cell_volume [130.3258]
_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 1 0.5000 0.5000 0.5000 1.0
Eu Eu1 2 0.0000 0.0000 0.1991 1.0
Zn Zn2 1 0.5000 0.5000 0.0000 1.0
]
|
[0.341,0.377,0.652,0.285,0.542,0.5,0.318,0.61,0.85,0.581,0.418,0.639,0.906,0.886,0.428,0.794,0.972,0.984,0.709,0.621,1.0,0.489,0.311,0.205,0.175,0.17,0.145,0.13,0.1,0.095,0.089,0.083,0.078,0.064,0.058,0.055,0.054,0.053,0.052,0.049]
|
Mattergen
|
CsKTlPd
|
data_[Cs3K3Tl3Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.8154]
_cell_length_b [4.8154]
_cell_length_c [27.8086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsKTlPd]
_chemical_formula_sum '[Cs3 K3 Tl3 Pd3]'
_cell_volume [558.4285]
_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 3 0.0000 0.0000 0.3136 1.0
K K1 3 0.0000 0.0000 0.1368 1.0
Tl Tl2 3 0.0000 0.0000 0.5508 1.0
Pd Pd3 3 0.0000 0.0000 0.8852 1.0
]
|
[0.106,0.297,0.277,0.415,0.429,0.532,0.611,0.345,0.321,0.373,0.239,0.517,0.432,0.679,0.505,0.213,0.669,0.895,0.832,0.748,1.0,0.381,0.356,0.325,0.222,0.215,0.177,0.144,0.143,0.114,0.098,0.083,0.082,0.073,0.071,0.066,0.062,0.058,0.058,0.057]
|
Mattergen
|
Na3Zr(BiS3)2
|
data_[Na6Zr2Bi4S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0079]
_cell_length_b [12.2097]
_cell_length_c [7.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Zr(BiS3)2]
_chemical_formula_sum '[Na6 Zr2 Bi4 S12]'
_cell_volume [564.3457]
_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 0.1712 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 0.3344 0.0000 1.0
S S4 8 0.2314 0.1557 0.2267 1.0
S S5 4 0.2345 0.0000 0.7746 1.0
]
|
[0.149,0.347,0.347,0.286,0.497,0.497,0.299,0.287,0.455,0.378,0.615,0.495,0.3,0.499,0.3,0.519,0.521,0.522,0.723,0.455,1.0,0.779,0.388,0.375,0.278,0.272,0.269,0.184,0.155,0.152,0.143,0.141,0.136,0.135,0.133,0.092,0.092,0.09,0.085,0.078]
|
Mattergen
|
Na2NiAgH6
|
data_[Na2Ni1Ag1H6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.0249]
_cell_length_b [5.0249]
_cell_length_c [5.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na2NiAgH6]
_chemical_formula_sum '[Na2 Ni1 Ag1 H6]'
_cell_volume [110.8432]
_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 2 0.3333 0.6667 0.1925 1.0
Ni Ni1 1 0.0000 0.0000 0.0000 1.0
Ag Ag2 1 0.0000 0.0000 0.5000 1.0
H H3 6 0.1487 0.2973 0.8168 1.0
]
|
[0.227,0.458,0.397,0.755,0.619,0.3,0.461,0.569,0.621,0.713,0.394,0.874,0.504,0.841,0.954,0.994,0.882,0.839,0.656,0.961,1.0,0.496,0.487,0.208,0.202,0.18,0.141,0.134,0.117,0.08,0.061,0.056,0.051,0.049,0.047,0.041,0.041,0.041,0.038,0.029]
|
Mattergen
|
CuPPd
|
data_[Cu4P4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.6348]
_cell_length_b [5.6348]
_cell_length_c [5.6348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CuPPd]
_chemical_formula_sum '[Cu4 P4 Pd4]'
_cell_volume [178.9075]
_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
[
Cu Cu0 4 0.0000 0.0000 0.0000 1.0
P P1 4 0.2500 0.2500 0.2500 1.0
Pd Pd2 4 0.0000 0.0000 0.5000 1.0
]
|
[0.506,0.353,0.935,0.838,0.629,0.305,0.737,0.6,0.814,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.695,0.317,0.21,0.174,0.16,0.154,0.07,0.03,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
Mattergen
|
Nb5As4
|
data_[Nb10As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.9645]
_cell_length_b [9.9645]
_cell_length_c [3.4538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Nb5As4]
_chemical_formula_sum '[Nb10 As8]'
_cell_volume [342.9358]
_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
[
Nb Nb0 8 0.1305 0.1946 0.5000 1.0
Nb Nb1 2 0.0000 0.0000 0.0000 1.0
As As2 8 0.0539 0.7167 0.0000 1.0
]
|
[0.417,0.45,0.365,0.14,0.509,0.426,0.829,0.465,0.764,0.589,0.731,0.891,0.516,0.748,0.596,0.651,0.737,0.737,0.998,0.998,1.0,0.421,0.379,0.343,0.338,0.28,0.188,0.175,0.169,0.166,0.112,0.112,0.105,0.103,0.088,0.087,0.084,0.084,0.076,0.076]
|
Mattergen
|
CsNdPbBr6
|
data_[Cs4Nd4Pb4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [10.5688]
_cell_length_b [11.0073]
_cell_length_c [15.4618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsNdPbBr6]
_chemical_formula_sum '[Cs4 Nd4 Pb4 Br24]'
_cell_volume [1798.7432]
_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 0.2500 0.4250 1.0
Nd Nd1 4 0.0000 0.0000 0.0000 1.0
Pb Pb2 4 0.2500 0.2500 0.7500 1.0
Br Br3 16 0.2019 0.0389 0.8763 1.0
Br Br4 4 0.0000 0.2500 0.0628 1.0
Br Br5 4 0.0000 0.2500 0.6569 1.0
]
|
[0.367,0.11,0.212,0.226,0.217,0.211,0.332,0.362,0.465,0.384,0.377,0.113,0.43,0.22,0.342,0.53,0.435,0.509,0.515,0.5,1.0,0.968,0.712,0.703,0.572,0.464,0.422,0.378,0.363,0.312,0.285,0.284,0.279,0.232,0.221,0.189,0.186,0.172,0.154,0.147]
|
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.