Database
stringclasses 1
value | Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
| Condition Vector
stringlengths 199
239
|
|---|---|---|---|
Mattergen
|
LaMnFeSi2
|
data_[La2Mn2Fe2Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0167]
_cell_length_b [4.0167]
_cell_length_c [10.4349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [LaMnFeSi2]
_chemical_formula_sum '[La2 Mn2 Fe2 Si4]'
_cell_volume [168.3535]
_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
Mn Mn1 2 0.0000 0.5000 0.2500 1.0
Fe Fe2 2 0.0000 0.5000 0.7500 1.0
Si Si3 4 0.0000 0.0000 0.3691 1.0
]
|
[0.4,0.379,0.264,0.502,0.642,0.696,0.859,0.547,0.382,0.644,0.766,0.731,0.574,0.996,0.35,0.848,0.847,0.805,0.959,0.98,1.0,0.623,0.441,0.402,0.268,0.213,0.197,0.189,0.177,0.149,0.137,0.125,0.113,0.107,0.072,0.062,0.059,0.046,0.038,0.025]
|
Mattergen
|
La2Cd17
|
data_[La6Cd51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.2207]
_cell_length_b [10.2207]
_cell_length_c [15.0601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La2Cd17]
_chemical_formula_sum '[La6 Cd51]'
_cell_volume [1362.4538]
_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 6 0.0000 0.0000 0.3322 1.0
Cd Cd1 18 0.0000 0.2993 0.0000 1.0
Cd Cd2 18 0.0129 0.5064 0.1480 1.0
Cd Cd3 9 0.0000 0.5000 0.5000 1.0
Cd Cd4 6 0.0000 0.0000 0.1020 1.0
]
|
[0.392,0.44,0.39,0.397,0.337,0.401,0.347,0.7,0.711,0.634,0.445,0.829,0.567,0.399,0.325,0.825,0.707,0.894,0.606,0.276,1.0,0.67,0.599,0.348,0.336,0.304,0.266,0.237,0.224,0.163,0.147,0.14,0.117,0.097,0.094,0.089,0.087,0.086,0.085,0.074]
|
Mattergen
|
LiTmPtPb
|
data_[Li4Tm4Pt4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tm 1.2500 1.7500 1.0950
Pt 2.2800 1.3500 0.8050
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7898]
_cell_length_b [6.7898]
_cell_length_c [6.7898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiTmPtPb]
_chemical_formula_sum '[Li4 Tm4 Pt4 Pb4]'
_cell_volume [313.0162]
_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 0.2500 0.2500 0.2500 1.0
Tm Tm1 4 0.0000 0.0000 0.0000 1.0
Pt Pt2 4 0.2500 0.2500 0.7500 1.0
Pb Pb3 4 0.0000 0.0000 0.5000 1.0
]
|
[0.416,0.751,0.252,0.6,0.492,0.292,0.888,0.659,0.678,0.938,0.803,0.803,0.515,0.954,0.954,-100,-100,-100,-100,-100,1.0,0.364,0.264,0.177,0.141,0.119,0.116,0.06,0.047,0.046,0.045,0.045,0.035,0.024,0.024,-100,-100,-100,-100,-100]
|
Mattergen
|
La3HgO
|
data_[La18Hg6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.1467]
_cell_length_b [7.1467]
_cell_length_c [17.6147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [La3HgO]
_chemical_formula_sum '[La18 Hg6 O6]'
_cell_volume [779.1376]
_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
[
La La0 18 0.0000 0.4746 0.7500 1.0
Hg Hg1 6 0.0000 0.0000 0.2500 1.0
O O2 6 0.0000 0.0000 0.0000 1.0
]
|
[0.34,0.394,0.338,0.566,0.674,0.568,0.672,0.675,0.708,0.952,0.955,0.926,0.834,0.92,0.923,0.325,0.704,0.276,0.596,0.277,1.0,0.76,0.355,0.271,0.265,0.244,0.147,0.126,0.12,0.113,0.093,0.092,0.074,0.062,0.053,0.05,0.049,0.035,0.034,0.029]
|
Mattergen
|
Tl2CdHg6
|
data_[Tl2Cd1Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [9.3092]
_cell_length_b [9.3092]
_cell_length_c [3.4127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Tl2CdHg6]
_chemical_formula_sum '[Tl2 Cd1 Hg6]'
_cell_volume [256.1236]
_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 0.5000 1.0
Cd Cd1 1 0.0000 0.0000 0.0000 1.0
Hg Hg2 6 0.0000 0.3295 0.1489 1.0
]
|
[0.37,0.361,0.656,0.525,0.639,0.662,0.867,0.882,0.757,0.778,0.316,0.441,0.476,0.541,0.383,0.987,0.29,0.629,0.586,0.748,1.0,0.806,0.302,0.291,0.214,0.192,0.18,0.132,0.13,0.119,0.108,0.082,0.063,0.055,0.054,0.052,0.039,0.024,0.023,0.019]
|
Mattergen
|
NaCe2AlS5
|
data_[Na4Ce8Al4S20]
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
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8759]
_cell_length_b [16.9958]
_cell_length_c [11.9791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaCe2AlS5]
_chemical_formula_sum '[Na4 Ce8 Al4 S20]'
_cell_volume [789.1037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1928 0.0299 1.0
Ce Ce1 4 0.0000 0.1213 0.6845 1.0
Ce Ce2 4 0.0000 0.1365 0.3334 1.0
Al Al3 4 0.0000 0.4514 0.4262 1.0
S S4 4 0.0000 0.0217 0.0217 1.0
S S5 4 0.0000 0.2924 0.6978 1.0
S S6 4 0.0000 0.3285 0.3577 1.0
S S7 4 0.0000 0.3519 0.0118 1.0
S S8 4 0.0000 0.4880 0.7611 1.0
]
|
[0.363,0.274,0.142,0.232,0.466,0.164,0.425,0.352,0.361,0.4,0.521,0.31,0.262,0.433,0.39,0.286,0.575,0.434,0.596,0.561,1.0,0.523,0.432,0.386,0.319,0.295,0.293,0.293,0.272,0.223,0.22,0.194,0.19,0.177,0.168,0.161,0.153,0.137,0.132,0.132]
|
Mattergen
|
Li2LaAu
|
data_[Li4La2Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1389]
_cell_length_b [3.9425]
_cell_length_c [12.1516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Li2LaAu]
_chemical_formula_sum '[Li4 La2 Au2]'
_cell_volume [198.2827]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.8695 1.0
Li Li1 2 0.5000 0.0000 0.3242 1.0
La La2 2 0.5000 0.0000 0.5954 1.0
Au Au3 2 0.0000 0.0000 0.1933 1.0
]
|
[0.162,0.358,0.352,0.408,0.289,0.429,0.486,0.67,0.611,0.707,0.557,0.264,0.515,0.486,0.539,0.783,0.512,0.812,0.596,0.749,1.0,0.858,0.332,0.308,0.283,0.248,0.2,0.147,0.141,0.132,0.132,0.125,0.114,0.111,0.099,0.096,0.096,0.082,0.08,0.075]
|
Mattergen
|
Tb4Sm4Dy
|
data_[Tb8Sm8Dy2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sm 1.1700 1.8500 1.2290
Dy 1.2200 1.7500 1.1310
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.7999]
_cell_length_b [10.7999]
_cell_length_c [5.0457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tb4Sm4Dy]
_chemical_formula_sum '[Tb8 Sm8 Dy2]'
_cell_volume [588.5241]
_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 8 0.1660 0.8340 0.5000 1.0
Sm Sm1 8 0.0000 0.3315 0.0000 1.0
Dy Dy2 2 0.0000 0.0000 0.0000 1.0
]
|
[0.339,0.392,0.671,0.566,0.395,0.675,0.705,0.564,0.923,0.918,0.947,0.949,0.956,0.828,0.837,0.129,0.43,0.812,0.812,0.284,1.0,0.34,0.288,0.24,0.166,0.141,0.124,0.122,0.118,0.059,0.055,0.055,0.055,0.039,0.019,0.002,0.001,0.0,0.0,0.0]
|
Mattergen
|
Tb2CeHgC
|
data_[Tb2Ce1Hg1C1]
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
Hg 2.0000 1.5000 1.2450
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9778]
_cell_length_b [4.9778]
_cell_length_c [4.8861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb2CeHgC]
_chemical_formula_sum '[Tb2 Ce1 Hg1 C1]'
_cell_volume [121.0713]
_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 2 0.0000 0.5000 0.0000 1.0
Ce Ce1 1 0.0000 0.0000 0.5000 1.0
Hg Hg2 1 0.5000 0.5000 0.5000 1.0
C C3 1 0.0000 0.0000 0.0000 1.0
]
|
[0.348,0.401,0.688,0.583,0.409,0.699,0.726,0.577,0.954,0.945,0.974,0.979,0.993,0.851,0.284,0.87,0.497,0.198,0.45,0.457,1.0,0.367,0.291,0.252,0.174,0.139,0.13,0.13,0.121,0.062,0.061,0.06,0.059,0.041,0.021,0.02,0.01,0.009,0.003,0.003]
|
Mattergen
|
Sc2AlNi
|
data_[Sc2Al1Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5988]
_cell_length_b [4.5988]
_cell_length_c [3.3280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sc2AlNi]
_chemical_formula_sum '[Sc2 Al1 Ni1]'
_cell_volume [70.3843]
_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
[
Sc Sc0 2 0.0000 0.5000 0.0000 1.0
Al Al1 1 0.5000 0.5000 0.5000 1.0
Ni Ni2 1 0.0000 0.0000 0.5000 1.0
]
|
[0.43,0.435,0.785,0.775,0.629,0.214,0.923,0.613,0.369,0.936,0.581,0.489,0.656,0.813,0.896,0.747,0.671,0.826,0.959,0.972,1.0,0.483,0.296,0.154,0.152,0.128,0.092,0.082,0.069,0.044,0.035,0.031,0.012,0.011,0.008,0.007,0.005,0.005,0.003,0.003]
|
Mattergen
|
K3Cu2AgCl9
|
data_[K3Cu2Ag1Cl9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.9589]
_cell_length_b [6.9589]
_cell_length_c [8.5544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3Cu2AgCl9]
_chemical_formula_sum '[K3 Cu2 Ag1 Cl9]'
_cell_volume [358.7514]
_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 2 0.3333 0.6667 0.3322 1.0
K K1 1 0.0000 0.0000 0.0000 1.0
Cu Cu2 2 0.3333 0.6667 0.8397 1.0
Ag Ag3 1 0.0000 0.0000 0.5000 1.0
Cl Cl4 6 0.1724 0.3448 0.6768 1.0
Cl Cl5 3 0.0000 0.5000 0.0000 1.0
]
|
[0.405,0.2,0.284,0.284,0.585,0.583,0.456,0.455,0.501,0.73,0.35,0.988,0.986,0.861,0.5,0.501,0.659,0.66,0.623,0.622,1.0,0.736,0.391,0.38,0.308,0.306,0.176,0.164,0.159,0.148,0.132,0.13,0.124,0.088,0.087,0.08,0.074,0.07,0.064,0.063]
|
Mattergen
|
La8Ga2Ge
|
data_[La16Ga4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8941]
_cell_length_b [5.1698]
_cell_length_c [7.2690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La8Ga2Ge]
_chemical_formula_sum '[La16 Ga4 Ge2]'
_cell_volume [671.3918]
_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 0.0071 0.0000 0.7674 1.0
La La1 4 0.0906 0.5000 0.4612 1.0
La La2 4 0.1597 0.5000 0.9678 1.0
La La3 4 0.2082 0.0000 0.3125 1.0
Ga Ga4 4 0.1736 0.0000 0.7162 1.0
Ge Ge5 2 0.0000 0.5000 0.0000 1.0
]
|
[0.386,0.336,0.338,0.367,0.318,0.317,0.383,0.33,0.342,0.403,0.506,0.635,0.301,0.728,0.333,0.421,0.581,0.679,0.418,0.661,1.0,0.982,0.886,0.882,0.565,0.512,0.469,0.376,0.357,0.299,0.285,0.264,0.245,0.215,0.198,0.187,0.148,0.147,0.147,0.143]
|
Mattergen
|
DySi
|
data_[Dy8Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.0328]
_cell_length_b [4.0328]
_cell_length_c [21.2821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [DySi]
_chemical_formula_sum '[Dy8 Si8]'
_cell_volume [346.1238]
_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
[
Dy Dy0 8 0.0000 0.0000 0.3042 1.0
Si Si1 8 0.0000 0.0000 0.1621 1.0
]
|
[0.361,0.339,0.282,0.5,0.411,0.451,0.374,0.615,0.637,0.597,0.833,0.582,0.662,0.679,0.878,0.727,0.996,0.841,0.972,0.249,1.0,0.682,0.566,0.383,0.311,0.292,0.288,0.26,0.252,0.233,0.18,0.165,0.155,0.134,0.128,0.125,0.115,0.111,0.1,0.094]
|
Mattergen
|
Tb(PrTm)3
|
data_[Tb2Pr6Tm6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.6336]
_cell_length_b [9.6336]
_cell_length_c [5.8087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Tb(PrTm)3]
_chemical_formula_sum '[Tb2 Pr6 Tm6]'
_cell_volume [466.8591]
_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 0.3333 0.6667 0.2500 1.0
Pr Pr1 6 0.0508 0.8055 0.2500 1.0
Tm Tm2 6 0.0958 0.6146 0.7500 1.0
]
|
[0.359,0.342,0.314,0.666,0.619,0.557,0.676,0.47,0.918,0.918,0.95,0.869,0.751,0.986,0.986,0.795,0.713,0.65,0.896,0.896,1.0,0.253,0.235,0.226,0.214,0.194,0.161,0.159,0.135,0.135,0.085,0.078,0.04,0.039,0.039,0.034,0.031,0.031,0.024,0.024]
|
Mattergen
|
CdTeRhO6
|
data_[Cd2Te2Rh2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.2579]
_cell_length_b [5.2579]
_cell_length_c [9.7660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CdTeRhO6]
_chemical_formula_sum '[Cd2 Te2 Rh2 O12]'
_cell_volume [233.8119]
_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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1.0
Te Te1 2 0.3333 0.6667 0.2500 1.0
Rh Rh2 2 0.3333 0.6667 0.7500 1.0
O O3 12 0.0052 0.3678 0.1392 1.0
]
|
[0.297,0.567,0.379,0.488,0.63,0.678,0.202,0.432,0.928,0.869,0.671,0.409,0.816,0.904,0.981,0.791,0.798,0.979,0.752,0.714,1.0,0.453,0.43,0.245,0.234,0.151,0.146,0.12,0.099,0.092,0.092,0.084,0.081,0.081,0.066,0.062,0.053,0.035,0.028,0.025]
|
Mattergen
|
Ce2Y3Er6Sc
|
data_[Ce4Y6Er12Sc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0497]
_cell_length_b [10.4755]
_cell_length_c [11.5825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2Y3Er6Sc]
_chemical_formula_sum '[Ce4 Y6 Er12 Sc2]'
_cell_volume [722.8763]
_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 0.3338 0.0000 1.0
Y Y1 4 0.0000 0.1659 0.5000 1.0
Y Y2 2 0.0000 0.5000 0.5000 1.0
Er Er3 8 0.2482 0.1663 0.2458 1.0
Er Er4 4 0.2490 0.5000 0.2461 1.0
Sc Sc5 2 0.0000 0.0000 0.0000 1.0
]
|
[0.349,0.404,0.349,0.349,0.404,0.582,0.582,0.173,0.693,0.693,0.693,0.693,0.693,0.727,0.582,0.582,0.859,0.693,0.333,0.693,1.0,0.669,0.5,0.497,0.335,0.235,0.233,0.155,0.139,0.138,0.138,0.138,0.136,0.119,0.118,0.116,0.073,0.069,0.068,0.068]
|
Mattergen
|
Yb2Si
|
data_[Yb8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4071]
_cell_length_b [4.8217]
_cell_length_c [8.9759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Yb2Si]
_chemical_formula_sum '[Yb8 Si4]'
_cell_volume [320.5749]
_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 0.0199 0.2500 0.8171 1.0
Yb Yb1 4 0.1586 0.2500 0.4251 1.0
Si Si2 4 0.2497 0.7500 0.6041 1.0
]
|
[0.331,0.356,0.392,0.414,0.338,0.268,0.653,0.359,0.42,0.348,0.257,0.602,0.557,0.43,0.55,0.6,0.931,0.609,0.696,0.583,1.0,0.814,0.477,0.463,0.455,0.375,0.37,0.31,0.304,0.272,0.24,0.217,0.182,0.169,0.153,0.138,0.138,0.125,0.122,0.114]
|
Mattergen
|
Tb(NiP)2
|
data_[Tb2Ni4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9945]
_cell_length_b [3.9945]
_cell_length_c [9.0978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Tb(NiP)2]
_chemical_formula_sum '[Tb2 Ni4 P4]'
_cell_volume [145.1655]
_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 0.5000 0.7524 1.0
Ni Ni1 2 0.0000 0.0000 0.5000 1.0
Ni Ni2 2 0.0000 0.5000 0.1178 1.0
P P3 2 0.0000 0.0000 0.0000 1.0
P P4 2 0.0000 0.5000 0.3692 1.0
]
|
[0.416,0.414,0.505,0.668,0.27,0.352,0.617,0.873,0.827,0.735,0.783,0.58,0.872,0.687,0.369,0.44,0.217,0.836,0.888,0.948,1.0,0.854,0.558,0.412,0.39,0.313,0.238,0.223,0.197,0.174,0.167,0.109,0.094,0.094,0.093,0.087,0.06,0.052,0.045,0.042]
|
Mattergen
|
Ba6Te2SeI3
|
data_[Ba12Te4Se2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5008]
_cell_length_b [14.7399]
_cell_length_c [8.6963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Te2SeI3]
_chemical_formula_sum '[Ba12 Te4 Se2 I6]'
_cell_volume [1030.1300]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2340 0.1608 0.2207 1.0
Ba Ba1 4 0.2463 0.0000 0.7763 1.0
Te Te2 4 0.0000 0.3341 0.0000 1.0
Se Se3 2 0.0000 0.0000 0.0000 1.0
I I4 4 0.0000 0.1711 0.5000 1.0
I I5 2 0.0000 0.5000 0.5000 1.0
]
|
[0.283,0.283,0.407,0.4,0.501,0.406,0.4,0.581,0.501,0.661,0.49,0.66,0.66,0.651,0.651,0.651,0.732,0.581,0.728,0.727,1.0,0.501,0.389,0.367,0.206,0.194,0.183,0.121,0.103,0.089,0.089,0.088,0.088,0.075,0.074,0.074,0.066,0.061,0.061,0.06]
|
Mattergen
|
BaCdHg2Pb
|
data_[Ba2Cd2Hg4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.9286]
_cell_length_b [4.9286]
_cell_length_c [12.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [BaCdHg2Pb]
_chemical_formula_sum '[Ba2 Cd2 Hg4 Pb2]'
_cell_volume [314.8160]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
Cd Cd1 2 0.0000 0.5000 0.2500 1.0
Hg Hg2 4 0.0000 0.0000 0.3893 1.0
Pb Pb3 2 0.0000 0.5000 0.7500 1.0
]
|
[0.323,0.405,0.421,0.305,0.436,0.214,0.607,0.584,0.68,0.514,0.74,0.771,0.875,0.986,0.88,0.901,0.462,0.284,0.75,0.63,1.0,0.734,0.58,0.491,0.443,0.363,0.343,0.26,0.245,0.243,0.227,0.177,0.131,0.126,0.12,0.118,0.114,0.113,0.092,0.089]
|
Mattergen
|
K2LaSmO4
|
data_[K2La1Sm1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.3334]
_cell_length_b [3.6537]
_cell_length_c [6.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2LaSmO4]
_chemical_formula_sum '[K2 La1 Sm1 O4]'
_cell_volume [145.6039]
_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 0.5000 0.5000 1.0
K K1 1 0.5000 0.0000 0.5000 1.0
La La2 1 0.5000 0.5000 0.0000 1.0
Sm Sm3 1 0.0000 0.0000 0.0000 1.0
O O4 2 0.2238 0.5000 0.1897 1.0
O O5 2 0.2627 0.0000 0.8098 1.0
]
|
[0.156,0.379,0.331,0.379,0.315,0.331,0.554,0.318,0.534,0.49,0.555,0.318,0.534,0.687,0.631,0.412,0.649,0.649,0.649,0.658,1.0,0.831,0.596,0.416,0.376,0.298,0.275,0.274,0.27,0.146,0.137,0.136,0.135,0.134,0.125,0.102,0.101,0.1,0.1,0.089]
|
Mattergen
|
Dy5ErAl3
|
data_[Dy10Er2Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.0387]
_cell_length_b [9.0387]
_cell_length_c [6.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Dy5ErAl3]
_chemical_formula_sum '[Dy10 Er2 Al6]'
_cell_volume [469.6602]
_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 6 0.0000 0.3333 0.7500 1.0
Dy Dy1 4 0.3333 0.6667 0.5000 1.0
Er Er2 2 0.0000 0.0000 0.0000 1.0
Al Al3 6 0.0000 0.3325 0.2500 1.0
]
|
[0.372,0.382,0.265,0.678,0.542,0.742,0.684,0.913,0.218,0.972,0.469,0.805,0.617,0.507,0.615,0.772,0.649,0.861,1.0,0.443,1.0,0.872,0.477,0.358,0.35,0.254,0.162,0.155,0.131,0.126,0.108,0.1,0.098,0.087,0.075,0.05,0.042,0.037,0.027,0.022]
|
Mattergen
|
CeCrSb3
|
data_[Ce4Cr4Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.9364]
_cell_length_b [6.2799]
_cell_length_c [6.1443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CeCrSb3]
_chemical_formula_sum '[Ce4 Cr4 Sb12]'
_cell_volume [499.1600]
_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
[
Ce Ce0 4 0.3077 0.0034 0.2500 1.0
Cr Cr1 4 0.0942 0.7500 0.0000 1.0
Sb Sb2 4 0.0627 0.0994 0.2500 1.0
Sb Sb3 4 0.2263 0.5021 0.2500 1.0
Sb Sb4 4 0.4989 0.7500 0.0000 1.0
]
|
[0.383,0.352,0.457,0.358,0.322,0.399,0.763,0.612,0.393,0.385,0.332,0.306,0.323,0.609,0.669,0.774,0.558,0.598,0.364,0.43,1.0,0.756,0.736,0.491,0.312,0.299,0.258,0.257,0.237,0.2,0.192,0.19,0.179,0.161,0.16,0.15,0.147,0.135,0.135,0.113]
|
Mattergen
|
Zn2In
|
data_[Zn8In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.0764]
_cell_length_b [5.0764]
_cell_length_c [9.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zn2In]
_chemical_formula_sum '[Zn8 In4]'
_cell_volume [247.3112]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1801 0.3199 0.0000 1.0
In In1 4 0.0000 0.0000 0.2500 1.0
]
|
[0.447,0.346,0.416,0.454,0.276,0.784,0.547,0.638,0.772,0.565,0.721,0.925,0.505,0.708,0.705,0.87,0.936,0.865,0.913,0.889,1.0,0.952,0.476,0.438,0.345,0.253,0.25,0.241,0.185,0.174,0.162,0.162,0.133,0.115,0.111,0.094,0.078,0.064,0.051,0.048]
|
Mattergen
|
TmB
|
data_[Tm4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5105]
_cell_length_b [12.4830]
_cell_length_c [3.1784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TmB]
_chemical_formula_sum '[Tm4 B4]'
_cell_volume [139.2826]
_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 0.0000 0.3742 0.7500 1.0
B B1 4 0.0000 0.0253 0.7500 1.0
]
|
[0.351,0.293,0.318,0.432,0.371,0.491,0.691,0.584,0.594,0.495,0.858,0.672,0.579,0.763,0.733,0.72,0.986,0.73,0.645,0.645,1.0,0.69,0.611,0.609,0.518,0.424,0.294,0.266,0.23,0.208,0.172,0.153,0.138,0.127,0.119,0.118,0.111,0.107,0.1,0.095]
|
Mattergen
|
CeAgI4
|
data_[Ce2Ag2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.7352]
_cell_length_b [4.5379]
_cell_length_c [7.6839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeAgI4]
_chemical_formula_sum '[Ce2 Ag2 I8]'
_cell_volume [527.1266]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.5000 0.5000 1.0
Ag Ag1 2 0.0000 0.0000 0.0000 1.0
I I2 4 0.1099 0.5000 0.9463 1.0
I I3 4 0.1271 0.0000 0.4695 1.0
]
|
[0.287,0.13,0.285,0.37,0.45,0.471,0.363,0.441,0.532,0.363,0.485,0.672,0.535,0.582,0.376,0.283,0.707,0.721,0.713,0.262,1.0,0.624,0.555,0.407,0.396,0.303,0.248,0.211,0.199,0.18,0.148,0.111,0.099,0.092,0.089,0.088,0.085,0.084,0.082,0.08]
|
Mattergen
|
La2TlCoC
|
data_[La2Tl1Co1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5328]
_cell_length_b [5.5328]
_cell_length_c [3.7021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [La2TlCoC]
_chemical_formula_sum '[La2 Tl1 Co1 C1]'
_cell_volume [113.3284]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.0000 1.0
Tl Tl1 1 0.5000 0.5000 0.5000 1.0
Co Co2 1 0.0000 0.0000 0.5000 1.0
C C3 1 0.0000 0.0000 0.0000 1.0
]
|
[0.37,0.36,0.648,0.516,0.668,0.178,0.777,0.322,0.857,0.547,0.862,0.909,0.489,0.98,0.753,0.403,0.732,0.696,0.619,0.579,1.0,0.587,0.404,0.214,0.195,0.154,0.124,0.113,0.094,0.09,0.087,0.076,0.074,0.069,0.068,0.046,0.023,0.022,0.019,0.018]
|
Mattergen
|
LaCe3(PrTe3)2
|
data_[La2Ce6Pr4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7793]
_cell_length_b [13.4695]
_cell_length_c [7.8815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaCe3(PrTe3)2]
_chemical_formula_sum '[La2 Ce6 Pr4 Te12]'
_cell_volume [779.6027]
_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
Ce Ce1 4 0.0000 0.1664 0.5000 1.0
Ce Ce2 2 0.0000 0.5000 0.5000 1.0
Pr Pr3 4 0.0000 0.3329 0.0000 1.0
Te Te4 8 0.2482 0.3328 0.7461 1.0
Te Te5 4 0.2496 0.5000 0.2530 1.0
]
|
[0.311,0.311,0.442,0.446,0.552,0.442,0.446,0.642,0.544,0.552,0.723,0.724,0.724,0.73,0.73,0.73,0.799,0.808,0.642,0.808,1.0,0.501,0.388,0.377,0.204,0.194,0.189,0.129,0.106,0.102,0.089,0.089,0.089,0.087,0.087,0.087,0.066,0.065,0.065,0.065]
|
Mattergen
|
Ca2PrNbO6
|
data_[Ca6Pr3Nb3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.8010]
_cell_length_b [5.8010]
_cell_length_c [15.0845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca2PrNbO6]
_chemical_formula_sum '[Ca6 Pr3 Nb3 O18]'
_cell_volume [439.6161]
_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 0.4705 1.0
Ca Ca1 3 0.0000 0.0000 0.9723 1.0
Pr Pr2 3 0.0000 0.0000 0.1955 1.0
Nb Nb3 3 0.0000 0.0000 0.6847 1.0
O O4 9 0.0126 0.3937 0.4138 1.0
O O5 9 0.0669 0.6781 0.2580 1.0
]
|
[0.329,0.236,0.343,0.481,0.601,0.532,0.609,0.575,0.55,0.803,0.397,0.782,0.714,0.986,0.419,0.993,0.717,0.683,0.905,0.841,1.0,0.873,0.843,0.455,0.409,0.384,0.289,0.159,0.153,0.139,0.126,0.116,0.112,0.111,0.106,0.1,0.092,0.088,0.086,0.084]
|
Mattergen
|
Yb(NiSn)2
|
data_[Yb2Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3943]
_cell_length_b [4.3943]
_cell_length_c [10.6615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Yb(NiSn)2]
_chemical_formula_sum '[Yb2 Ni4 Sn4]'
_cell_volume [205.8701]
_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
[
Yb Yb0 2 0.0000 0.0000 0.0000 1.0
Ni Ni1 4 0.0000 0.5000 0.2500 1.0
Sn Sn2 4 0.0000 0.0000 0.3648 1.0
]
|
[0.36,0.456,0.592,0.371,0.319,0.527,0.661,0.666,0.716,0.933,0.995,0.946,0.771,0.498,0.777,0.749,0.99,0.785,0.882,0.861,1.0,0.562,0.502,0.489,0.389,0.199,0.189,0.188,0.161,0.144,0.127,0.125,0.116,0.113,0.107,0.079,0.065,0.05,0.046,0.045]
|
Mattergen
|
Cs2PbS3
|
data_[Cs8Pb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3615]
_cell_length_b [9.0624]
_cell_length_c [7.5001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2PbS3]
_chemical_formula_sum '[Cs8 Pb4 S12]'
_cell_volume [893.5562]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1593 0.3429 0.1897 1.0
Pb Pb1 4 0.0000 0.0835 0.7500 1.0
S S2 8 0.1318 0.0408 0.4864 1.0
S S3 4 0.0000 0.3561 0.7500 1.0
]
|
[0.256,0.264,0.303,0.132,0.25,0.268,0.338,0.507,0.458,0.399,0.331,0.15,0.401,0.438,0.337,0.368,0.415,0.369,0.359,0.49,1.0,0.777,0.548,0.5,0.469,0.439,0.418,0.213,0.211,0.205,0.201,0.192,0.163,0.16,0.155,0.15,0.148,0.136,0.134,0.133]
|
Mattergen
|
Hg2Te
|
data_[Hg4Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.8937]
_cell_length_b [7.2350]
_cell_length_c [4.6974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Hg2Te]
_chemical_formula_sum '[Hg4 Te2]'
_cell_volume [200.3029]
_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
[
Hg Hg0 4 0.1967 0.6176 0.0000 1.0
Te Te1 2 0.0000 0.0000 0.0000 1.0
]
|
[0.303,0.322,0.424,0.269,0.542,0.426,0.5,0.251,0.468,0.49,0.533,0.7,0.823,0.816,0.667,0.801,0.387,0.769,0.365,0.273,1.0,0.938,0.816,0.677,0.461,0.437,0.374,0.349,0.325,0.266,0.235,0.209,0.196,0.18,0.162,0.156,0.152,0.144,0.135,0.131]
|
Mattergen
|
LuVRu2
|
data_[Lu4V4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
V 1.6300 1.3500 0.7775
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3269]
_cell_length_b [6.3269]
_cell_length_c [6.3269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LuVRu2]
_chemical_formula_sum '[Lu4 V4 Ru8]'
_cell_volume [253.2668]
_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 0.0000 0.0000 0.0000 1.0
V V1 4 0.0000 0.0000 0.5000 1.0
Ru Ru2 8 0.2500 0.2500 0.2500 1.0
]
|
[0.448,0.814,0.271,0.648,0.968,0.53,0.713,0.873,0.873,0.313,0.734,0.555,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.332,0.198,0.166,0.108,0.106,0.046,0.035,0.035,0.002,0.001,0.001,-100,-100,-100,-100,-100,-100,-100,-100]
|
Mattergen
|
Eu2PbO
|
data_[Eu6Pb3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7130]
_cell_length_b [3.7130]
_cell_length_c [24.6229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Eu2PbO]
_chemical_formula_sum '[Eu6 Pb3 O3]'
_cell_volume [293.9786]
_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
[
Eu Eu0 6 0.0000 0.0000 0.2767 1.0
Pb Pb1 3 -0.0000 -0.0000 0.5000 1.0
O O2 3 0.0000 0.0000 0.0000 1.0
]
|
[0.349,0.37,0.545,0.669,0.311,0.364,0.451,0.626,0.66,0.987,0.666,0.895,0.673,0.907,0.516,0.866,0.9,0.638,0.728,0.956,1.0,0.697,0.377,0.367,0.355,0.341,0.198,0.176,0.162,0.146,0.142,0.138,0.129,0.115,0.104,0.071,0.061,0.051,0.048,0.048]
|
Mattergen
|
Na2CaSnBi2
|
data_[Na4Ca2Sn2Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.7723]
_cell_length_b [9.0528]
_cell_length_c [7.2865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Na2CaSnBi2]
_chemical_formula_sum '[Na4 Ca2 Sn2 Bi4]'
_cell_volume [380.7585]
_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 0.1520 0.3049 1.0
Na Na1 2 0.5000 0.0386 0.0109 1.0
Ca Ca2 2 0.0000 0.4886 0.0132 1.0
Sn Sn3 2 0.5000 0.3139 0.6916 1.0
Bi Bi4 2 0.0000 0.1973 0.7596 1.0
Bi Bi5 2 0.5000 0.3460 0.2655 1.0
]
|
[0.244,0.372,0.344,0.271,0.341,0.466,0.35,0.203,0.462,0.443,0.218,0.257,0.498,0.109,0.173,0.63,0.434,0.684,0.697,0.41,1.0,0.945,0.698,0.643,0.633,0.545,0.457,0.393,0.377,0.374,0.368,0.355,0.349,0.267,0.251,0.212,0.192,0.188,0.173,0.159]
|
Mattergen
|
RbTl(InCl4)2
|
data_[Rb2Tl2In4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [7.1103]
_cell_length_b [7.1103]
_cell_length_c [16.1245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [RbTl(InCl4)2]
_chemical_formula_sum '[Rb2 Tl2 In4 Cl16]'
_cell_volume [815.1994]
_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 2 0.0000 0.5000 0.7500 1.0
Tl Tl1 2 0.0000 0.0000 0.0000 1.0
In In2 2 0.0000 0.0000 0.5000 1.0
In In3 2 0.0000 0.5000 0.2500 1.0
Cl Cl4 8 0.1466 0.7412 0.1677 1.0
Cl Cl5 8 0.1538 0.2398 0.5804 1.0
]
|
[0.231,0.373,0.463,0.422,0.59,0.397,0.471,0.278,0.58,0.245,0.315,0.318,0.698,0.758,0.645,0.623,0.629,0.364,0.801,0.151,1.0,0.398,0.316,0.203,0.183,0.17,0.132,0.121,0.119,0.114,0.098,0.089,0.085,0.081,0.076,0.073,0.063,0.062,0.062,0.06]
|
Mattergen
|
RbCd(FeI4)2
|
data_[Rb2Cd2Fe4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Fe 1.8300 1.4000 0.8525
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1931]
_cell_length_b [8.3817]
_cell_length_c [10.7255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbCd(FeI4)2]
_chemical_formula_sum '[Rb2 Cd2 Fe4 I16]'
_cell_volume [1086.3249]
_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 2 0.0000 0.0000 0.5000 1.0
Cd Cd1 2 0.0000 0.0000 0.0000 1.0
Fe Fe2 4 0.1156 0.5000 0.7855 1.0
I I3 8 0.0177 0.2535 0.2102 1.0
I I4 4 0.1936 0.5000 0.5760 1.0
I I5 4 0.2496 0.0000 0.0083 1.0
]
|
[0.301,0.287,0.469,0.264,0.472,0.164,0.092,0.272,0.329,0.48,0.243,0.296,0.305,0.23,0.54,0.431,0.472,0.329,0.368,0.163,1.0,0.666,0.575,0.438,0.391,0.391,0.36,0.341,0.317,0.282,0.278,0.268,0.264,0.245,0.229,0.19,0.182,0.18,0.177,0.174]
|
Mattergen
|
NdHo2MgAu4
|
data_[Nd3Ho6Mg3Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9983]
_cell_length_b [4.9983]
_cell_length_c [25.2119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NdHo2MgAu4]
_chemical_formula_sum '[Nd3 Ho6 Mg3 Au12]'
_cell_volume [545.4810]
_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
[
Nd Nd0 3 0.0000 0.0000 0.0000 1.0
Ho Ho1 6 0.0000 0.0000 0.2423 1.0
Mg Mg2 3 -0.0000 -0.0000 0.5000 1.0
Au Au3 6 0.0000 0.0000 0.1234 1.0
Au Au4 6 0.0000 0.0000 0.3857 1.0
]
|
[0.399,0.391,0.713,0.569,0.718,0.965,0.277,0.697,0.847,0.951,0.302,0.467,0.235,0.828,0.614,0.231,0.574,0.492,0.879,0.647,1.0,0.925,0.33,0.323,0.184,0.15,0.122,0.116,0.116,0.102,0.084,0.081,0.077,0.071,0.038,0.034,0.033,0.029,0.027,0.026]
|
Mattergen
|
Tm3Pd2Pb3
|
data_[Tm3Pd2Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.8318]
_cell_length_b [7.8318]
_cell_length_c [3.6394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Tm3Pd2Pb3]
_chemical_formula_sum '[Tm3 Pd2 Pb3]'
_cell_volume [193.3210]
_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 3 0.0000 0.5943 0.5000 1.0
Pd Pd1 2 0.3333 0.6667 0.0000 1.0
Pb Pb2 3 0.0000 0.2490 0.0000 1.0
]
|
[0.374,0.389,0.402,0.696,0.725,0.443,0.611,0.48,0.557,0.76,0.309,0.669,0.732,0.252,0.538,0.927,0.822,0.272,0.93,0.803,1.0,0.782,0.492,0.297,0.251,0.216,0.202,0.182,0.158,0.116,0.114,0.107,0.099,0.091,0.09,0.078,0.065,0.064,0.063,0.055]
|
Mattergen
|
La6Ru2RhAu
|
data_[La18Ru6Rh3Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ru 2.2000 1.3000 0.6610
Rh 2.2800 1.3500 0.7450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.2888]
_cell_length_b [7.2888]
_cell_length_c [19.9618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [La6Ru2RhAu]
_chemical_formula_sum '[La18 Ru6 Rh3 Au3]'
_cell_volume [918.4318]
_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 9 0.0098 0.3532 0.0812 1.0
La La1 9 0.0240 0.6853 0.5864 1.0
Ru Ru2 3 0.0000 0.0000 0.0049 1.0
Ru Ru3 3 0.0000 0.0000 0.5013 1.0
Rh Rh4 3 0.0000 0.0000 0.6658 1.0
Au Au5 3 0.0000 0.0000 0.1670 1.0
]
|
[0.31,0.406,0.478,0.185,0.534,0.805,0.641,0.828,0.578,0.252,0.775,0.33,0.614,0.431,0.875,0.738,0.916,0.846,0.431,0.466,1.0,0.816,0.519,0.223,0.216,0.212,0.207,0.186,0.163,0.132,0.122,0.093,0.084,0.079,0.078,0.074,0.074,0.057,0.044,0.042]
|
Mattergen
|
LiY2HoIn4
|
data_[Li3Y6Ho3In12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1955]
_cell_length_b [5.1955]
_cell_length_c [26.0185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiY2HoIn4]
_chemical_formula_sum '[Li3 Y6 Ho3 In12]'
_cell_volume [608.2190]
_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
Y Y1 6 0.0000 0.0000 0.2462 1.0
Ho Ho2 3 0.0000 0.0000 0.0000 1.0
In In3 6 0.0000 0.0000 0.1259 1.0
In In4 6 0.0000 0.0000 0.3766 1.0
]
|
[0.378,0.384,0.684,0.547,0.673,0.687,0.113,0.921,0.911,0.223,0.291,0.796,0.809,0.267,0.401,0.347,0.523,0.554,0.487,0.633,1.0,0.97,0.347,0.345,0.177,0.173,0.151,0.148,0.147,0.143,0.11,0.106,0.106,0.052,0.048,0.04,0.036,0.031,0.028,0.025]
|
Mattergen
|
CeYCO
|
data_[Ce3Y3C3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5717]
_cell_length_b [3.5717]
_cell_length_c [17.3958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CeYCO]
_chemical_formula_sum '[Ce3 Y3 C3 O3]'
_cell_volume [192.1830]
_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
[
Ce Ce0 3 0.0000 0.0000 0.0034 1.0
Y Y1 3 0.0000 0.0000 0.5002 1.0
C C2 3 0.0000 0.0000 0.7492 1.0
O O3 3 0.0000 0.0000 0.2472 1.0
]
|
[0.396,0.341,0.568,0.571,0.343,0.677,0.71,0.957,0.961,0.676,0.679,0.927,0.838,0.17,0.326,0.93,0.932,0.714,0.433,0.597,1.0,0.921,0.342,0.334,0.303,0.272,0.17,0.147,0.143,0.137,0.134,0.114,0.102,0.084,0.061,0.056,0.056,0.055,0.034,0.023]
|
Mattergen
|
LaZn3Ni
|
data_[La4Zn12Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.5228]
_cell_length_b [10.0578]
_cell_length_c [5.6245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LaZn3Ni]
_chemical_formula_sum '[La4 Zn12 Ni4]'
_cell_volume [368.9980]
_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 0.0000 0.2622 0.2500 1.0
Zn Zn1 8 0.2104 0.0000 0.0000 1.0
Zn Zn2 4 0.0000 0.3910 0.7500 1.0
Ni Ni3 4 0.0000 0.1493 0.7500 1.0
]
|
[0.378,0.472,0.364,0.407,0.557,0.586,0.646,0.304,0.627,0.726,0.846,0.739,0.768,0.397,0.779,0.354,0.803,0.719,0.692,0.629,1.0,0.906,0.833,0.696,0.31,0.281,0.208,0.205,0.147,0.136,0.136,0.123,0.122,0.11,0.11,0.108,0.106,0.102,0.1,0.092]
|
Mattergen
|
Tm4Cu3Pd
|
data_[Tm4Cu3Pd1]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6569]
_cell_length_b [4.4497]
_cell_length_c [10.3464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Tm4Cu3Pd]
_chemical_formula_sum '[Tm4 Cu3 Pd1]'
_cell_volume [168.3552]
_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 1 0.0000 0.0000 0.1401 1.0
Tm Tm1 1 0.0000 0.5000 0.8591 1.0
Tm Tm2 1 0.5000 0.0000 0.6401 1.0
Tm Tm3 1 0.5000 0.5000 0.3604 1.0
Cu Cu4 1 0.0000 0.0000 0.4270 1.0
Cu Cu5 1 0.0000 0.5000 0.5736 1.0
Cu Cu6 1 0.5000 0.0000 0.9200 1.0
Pd Pd7 1 0.5000 0.5000 0.0797 1.0
]
|
[0.365,0.459,0.398,0.294,0.451,0.385,0.613,0.448,0.554,0.919,0.604,0.735,0.761,0.766,0.854,0.611,0.691,0.637,0.733,0.825,1.0,0.484,0.354,0.31,0.31,0.264,0.205,0.191,0.169,0.148,0.146,0.143,0.124,0.116,0.105,0.102,0.098,0.095,0.086,0.082]
|
Mattergen
|
NdTm(InSe2)2
|
data_[Nd1Tm1In2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2726]
_cell_length_b [4.1936]
_cell_length_c [8.1016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NdTm(InSe2)2]
_chemical_formula_sum '[Nd1 Tm1 In2 Se4]'
_cell_volume [235.8603]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.5000 0.5000 0.0000 1.0
Tm Tm1 1 0.0000 0.0000 0.0000 1.0
In In2 1 0.0000 0.5000 0.5000 1.0
In In3 1 0.5000 0.0000 0.5000 1.0
Se Se4 2 0.2253 0.5000 0.2075 1.0
Se Se5 2 0.2518 0.0000 0.7869 1.0
]
|
[0.322,0.322,0.442,0.479,0.441,0.587,0.479,0.127,0.668,0.286,0.522,0.586,0.256,0.783,0.783,0.783,0.73,0.73,0.729,0.879,1.0,0.499,0.376,0.347,0.187,0.184,0.175,0.147,0.109,0.1,0.094,0.09,0.086,0.077,0.075,0.075,0.068,0.068,0.067,0.058]
|
Mattergen
|
Rb2SbPd
|
data_[Rb8Sb4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.2633]
_cell_length_b [11.2703]
_cell_length_c [7.7347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Rb2SbPd]
_chemical_formula_sum '[Rb8 Sb4 Pd4]'
_cell_volume [633.1589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1735 0.3270 1.0
Rb Rb1 4 0.5000 0.1632 0.7034 1.0
Sb Sb2 2 0.0000 0.0000 0.7328 1.0
Sb Sb3 2 0.5000 0.0000 0.1903 1.0
Pd Pd4 4 0.2021 0.0000 0.0081 1.0
]
|
[0.324,0.376,0.154,0.512,0.293,0.175,0.552,0.272,0.29,0.314,0.671,0.417,0.493,0.538,0.397,0.421,0.256,0.443,0.311,0.784,1.0,0.44,0.338,0.323,0.308,0.29,0.225,0.216,0.198,0.163,0.158,0.142,0.129,0.126,0.102,0.1,0.092,0.091,0.084,0.083]
|
Mattergen
|
Tl2GeSbSe5
|
data_[Tl8Ge4Sb4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9529]
_cell_length_b [19.4522]
_cell_length_c [13.5674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2GeSbSe5]
_chemical_formula_sum '[Tl8 Ge4 Sb4 Se20]'
_cell_volume [1043.2442]
_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
[
Tl Tl0 4 0.0000 0.1193 0.6805 1.0
Tl Tl1 4 0.0000 0.1308 0.3313 1.0
Ge Ge2 4 0.0000 0.4446 0.4210 1.0
Sb Sb3 4 0.0000 0.2069 0.0338 1.0
Se Se4 4 0.0000 0.0351 0.0295 1.0
Se Se5 4 0.0000 0.2913 0.6765 1.0
Se Se6 4 0.0000 0.3260 0.3724 1.0
Se Se7 4 0.0000 0.3399 0.0011 1.0
Se Se8 4 0.0000 0.4883 0.7779 1.0
]
|
[0.338,0.314,0.241,0.388,0.51,0.328,0.423,0.517,0.359,0.609,0.381,0.203,0.25,0.443,0.303,0.583,0.535,0.437,0.568,0.294,1.0,0.411,0.31,0.306,0.212,0.166,0.154,0.135,0.132,0.128,0.122,0.121,0.118,0.107,0.104,0.104,0.102,0.102,0.102,0.091]
|
Mattergen
|
EuSn3Pt
|
data_[Eu2Sn6Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.8942]
_cell_length_b [4.8942]
_cell_length_c [11.3005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [EuSn3Pt]
_chemical_formula_sum '[Eu2 Sn6 Pt2]'
_cell_volume [270.6821]
_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
[
Eu Eu0 2 0.0000 0.0000 0.0078 1.0
Sn Sn1 4 0.0000 0.5000 0.2539 1.0
Sn Sn2 2 0.0000 0.0000 0.5881 1.0
Pt Pt3 2 0.0000 0.0000 0.3559 1.0
]
|
[0.337,0.408,0.333,0.458,0.534,0.588,0.49,0.691,0.652,0.22,0.286,0.617,0.769,0.995,0.892,0.547,0.868,0.825,0.352,0.868,1.0,0.913,0.705,0.396,0.385,0.325,0.275,0.267,0.239,0.232,0.225,0.218,0.181,0.162,0.154,0.126,0.108,0.108,0.107,0.101]
|
Mattergen
|
TmAlGa6
|
data_[Tm1Al1Ga6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5089]
_cell_length_b [5.5089]
_cell_length_c [5.7656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TmAlGa6]
_chemical_formula_sum '[Tm1 Al1 Ga6]'
_cell_volume [151.5304]
_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 1 0.0000 0.0000 0.5000 1.0
Al Al1 1 0.0000 0.0000 0.0000 1.0
Ga Ga2 6 0.0000 0.5000 0.2551 1.0
]
|
[0.419,0.405,0.506,0.673,0.269,0.859,0.171,0.756,0.551,0.886,0.895,0.747,0.402,0.455,0.345,0.591,0.719,0.569,0.798,0.207,1.0,0.635,0.337,0.285,0.283,0.232,0.174,0.17,0.131,0.128,0.105,0.104,0.103,0.095,0.085,0.069,0.066,0.05,0.037,0.034]
|
Mattergen
|
TaCrGe
|
data_[Ta3Cr3Ge3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.7747]
_cell_length_b [6.7747]
_cell_length_c [3.3458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [TaCrGe]
_chemical_formula_sum '[Ta3 Cr3 Ge3]'
_cell_volume [132.9892]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 3 0.0000 0.4021 0.5000 1.0
Cr Cr1 3 0.0000 0.7422 0.0000 1.0
Ge Ge2 2 0.3333 0.6667 0.0000 1.0
Ge Ge3 1 0.0000 0.0000 0.5000 1.0
]
|
[0.42,0.455,0.452,0.292,0.516,0.706,0.847,0.628,0.339,0.61,0.83,0.548,0.919,0.981,0.783,0.296,0.979,0.687,0.168,0.913,1.0,0.674,0.331,0.304,0.302,0.242,0.216,0.201,0.175,0.159,0.144,0.141,0.138,0.136,0.124,0.119,0.073,0.063,0.06,0.057]
|
Mattergen
|
K2SBr6
|
data_[K4S2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4541]
_cell_length_b [7.4339]
_cell_length_c [12.9276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2SBr6]
_chemical_formula_sum '[K4 S2 Br12]'
_cell_volume [586.8495]
_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 4 0.2417 0.5325 0.2487 1.0
S S1 2 0.5000 0.0000 0.5000 1.0
Br Br2 4 0.2118 0.7099 0.9763 1.0
Br Br3 4 0.2755 0.2327 0.9836 1.0
Br Br4 4 0.3044 0.0042 0.2631 1.0
]
|
[0.326,0.379,0.326,0.325,0.376,0.543,0.541,0.187,0.162,0.545,0.677,0.643,0.186,0.543,0.646,0.646,0.311,0.162,0.298,0.646,1.0,0.756,0.479,0.463,0.424,0.227,0.212,0.169,0.119,0.11,0.096,0.092,0.092,0.085,0.077,0.075,0.074,0.068,0.066,0.063]
|
Mattergen
|
Tm3In3Ir2
|
data_[Tm3In3Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6025]
_cell_length_b [7.6025]
_cell_length_c [3.5872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Tm3In3Ir2]
_chemical_formula_sum '[Tm3 In3 Ir2]'
_cell_volume [179.5551]
_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 3 0.0000 0.4228 0.5000 1.0
In In1 3 0.0000 0.7650 0.0000 1.0
Ir Ir2 2 0.3333 0.6667 0.0000 1.0
]
|
[0.382,0.412,0.401,0.149,0.711,0.785,0.628,0.457,0.747,0.566,0.555,0.492,0.823,0.749,0.721,0.532,0.945,0.965,0.54,0.962,1.0,0.719,0.688,0.297,0.256,0.225,0.212,0.194,0.179,0.169,0.168,0.128,0.106,0.091,0.078,0.078,0.078,0.073,0.07,0.066]
|
Mattergen
|
SmTmInAg
|
data_[Sm4Tm4In4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4714]
_cell_length_b [7.4714]
_cell_length_c [7.4714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SmTmInAg]
_chemical_formula_sum '[Sm4 Tm4 In4 Ag4]'
_cell_volume [417.0606]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.5000 1.0
Tm Tm1 4 0.0000 0.0000 0.0000 1.0
In In2 4 0.2500 0.2500 0.2500 1.0
Ag Ag3 4 0.2500 0.2500 0.7500 1.0
]
|
[0.377,0.675,0.542,0.905,0.794,0.265,0.611,0.465,0.85,0.85,0.96,0.229,0.445,0.594,0.836,0.72,0.72,0.946,-100,-100,1.0,0.365,0.178,0.158,0.112,0.031,0.015,0.01,0.008,0.008,0.005,0.003,0.002,0.001,0.001,0.001,0.001,0.0,-100,-100]
|
Mattergen
|
CsCa(OsO4)2
|
data_[Cs1Ca1Os2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0912]
_cell_length_b [6.0912]
_cell_length_c [8.4638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CsCa(OsO4)2]
_chemical_formula_sum '[Cs1 Ca1 Os2 O8]'
_cell_volume [271.9578]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1.0
Ca Ca1 1 0.0000 0.0000 0.5000 1.0
Os Os2 2 0.3333 0.6667 0.2596 1.0
O O3 6 0.1727 0.3455 0.3279 1.0
O O4 2 0.3333 0.6667 0.0502 1.0
]
|
[0.22,0.326,0.3,0.52,0.585,0.448,0.401,0.562,0.396,0.628,0.578,0.718,0.676,0.772,0.524,0.753,0.233,0.635,0.728,0.815,1.0,0.42,0.402,0.201,0.169,0.167,0.149,0.138,0.129,0.086,0.085,0.079,0.075,0.073,0.065,0.061,0.054,0.051,0.05,0.05]
|
Mattergen
|
ErZr2Nb
|
data_[Er1Zr2Nb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5916]
_cell_length_b [3.5916]
_cell_length_c [7.3718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ErZr2Nb]
_chemical_formula_sum '[Er1 Zr2 Nb1]'
_cell_volume [95.0955]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.5000 0.5000 0.5000 1.0
Zr Zr1 2 0.0000 0.0000 0.2058 1.0
Nb Nb2 1 0.5000 0.5000 0.0000 1.0
]
|
[0.388,0.393,0.702,0.565,0.307,0.692,0.95,0.575,0.947,0.818,0.55,0.831,0.406,0.765,0.623,0.714,0.654,0.268,0.275,0.879,1.0,0.549,0.348,0.192,0.151,0.123,0.085,0.08,0.076,0.074,0.062,0.06,0.054,0.049,0.047,0.041,0.038,0.037,0.036,0.034]
|
Mattergen
|
Cd(InAu)2
|
data_[Cd2In4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.4981]
_cell_length_b [7.4981]
_cell_length_c [4.0515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Cd(InAu)2]
_chemical_formula_sum '[Cd2 In4 Au4]'
_cell_volume [227.7811]
_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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1.0
In In1 4 0.1623 0.3377 0.5000 1.0
Au Au2 4 0.1413 0.6413 0.0000 1.0
]
|
[0.386,0.422,0.667,0.796,0.497,0.244,0.844,0.492,0.615,0.186,0.575,0.54,0.547,0.295,0.786,0.362,0.757,0.978,0.79,0.376,1.0,0.361,0.185,0.171,0.149,0.129,0.104,0.104,0.09,0.07,0.065,0.064,0.063,0.063,0.052,0.051,0.047,0.045,0.038,0.038]
|
Mattergen
|
SrTlSn
|
data_[Sr4Tl4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5605]
_cell_length_b [4.9390]
_cell_length_c [8.1211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrTlSn]
_chemical_formula_sum '[Sr4 Tl4 Sn4]'
_cell_volume [394.1809]
_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
[
Sr Sr0 4 0.0577 0.5000 0.3077 1.0
Tl Tl1 4 0.1632 0.0000 0.0740 1.0
Sn Sn2 4 0.1558 0.0000 0.6752 1.0
]
|
[0.33,0.365,0.404,0.312,0.322,0.385,0.605,0.155,0.524,0.568,0.307,0.224,0.465,0.702,0.471,0.243,0.682,0.448,0.634,0.666,1.0,0.956,0.472,0.437,0.41,0.312,0.25,0.231,0.218,0.211,0.207,0.189,0.172,0.149,0.136,0.134,0.13,0.12,0.116,0.113]
|
Mattergen
|
Be15(NiPd)2
|
data_[Be45Ni6Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2793]
_cell_length_b [7.2793]
_cell_length_c [10.9394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Be15(NiPd)2]
_chemical_formula_sum '[Be45 Ni6 Pd6]'
_cell_volume [502.0058]
_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
[
Be Be0 18 0.0000 0.3057 0.0000 1.0
Be Be1 18 0.0047 0.5023 0.1594 1.0
Be Be2 9 0.0000 0.5000 0.5000 1.0
Ni Ni3 6 0.0000 0.0000 0.1023 1.0
Pd Pd4 6 0.0000 0.0000 0.3510 1.0
]
|
[0.272,0.398,0.478,0.565,0.387,0.557,0.487,0.557,0.757,0.701,0.824,0.271,0.803,0.818,0.998,0.877,0.679,0.764,0.921,0.742,1.0,0.31,0.3,0.234,0.213,0.213,0.196,0.127,0.11,0.109,0.075,0.068,0.055,0.05,0.046,0.046,0.044,0.041,0.035,0.033]
|
Mattergen
|
K2In3SnPt4
|
data_[K2In3Sn1Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.7888]
_cell_length_b [4.7888]
_cell_length_c [10.6805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [K2In3SnPt4]
_chemical_formula_sum '[K2 In3 Sn1 Pt4]'
_cell_volume [244.9334]
_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 2 0.0000 0.5000 0.7634 1.0
In In1 2 0.0000 0.5000 0.1229 1.0
In In2 1 0.0000 0.0000 0.5000 1.0
Sn Sn3 1 0.5000 0.5000 0.5000 1.0
Pt Pt4 2 0.0000 0.5000 0.3790 1.0
Pt Pt5 1 0.0000 0.0000 0.0000 1.0
Pt Pt6 1 0.5000 0.5000 0.0000 1.0
]
|
[0.479,0.417,0.348,0.184,0.226,0.348,0.796,0.602,0.552,0.459,0.71,0.92,0.479,0.651,0.307,0.932,0.517,0.634,0.681,0.891,1.0,0.947,0.814,0.642,0.6,0.522,0.452,0.327,0.281,0.272,0.208,0.188,0.181,0.176,0.145,0.129,0.124,0.108,0.107,0.105]
|
Mattergen
|
Cd12Pd5Pt2
|
data_[Cd24Pd10Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5009]
_cell_length_b [9.2281]
_cell_length_c [7.2760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cd12Pd5Pt2]
_chemical_formula_sum '[Cd24 Pd10 Pt4]'
_cell_volume [759.6719]
_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
[
Cd Cd0 8 0.1076 0.2621 0.3853 1.0
Cd Cd1 8 0.1703 0.1703 0.7983 1.0
Cd Cd2 4 0.0966 0.5000 0.7438 1.0
Cd Cd3 4 0.1129 0.0000 0.1463 1.0
Pd Pd4 4 0.1242 0.5000 0.1310 1.0
Pd Pd5 4 0.2455 0.0000 0.5039 1.0
Pd Pd6 2 0.0000 0.0000 0.5000 1.0
Pt Pt7 4 0.0000 0.2562 0.0000 1.0
]
|
[0.417,0.417,0.425,0.434,0.474,0.369,0.409,0.482,0.202,0.459,0.428,0.763,0.419,0.62,0.814,0.277,0.803,0.582,0.337,0.778,1.0,0.977,0.501,0.403,0.297,0.267,0.252,0.238,0.178,0.177,0.139,0.134,0.134,0.133,0.124,0.112,0.107,0.107,0.107,0.103]
|
Mattergen
|
Sr2Si2Ge
|
data_[Sr8Si8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6498]
_cell_length_b [4.6950]
_cell_length_c [10.5672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2Si2Ge]
_chemical_formula_sum '[Sr8 Si8 Ge4]'
_cell_volume [525.6097]
_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
[
Sr Sr0 4 0.1077 0.0000 0.9098 1.0
Sr Sr1 4 0.2185 0.5000 0.6514 1.0
Si Si2 4 0.0395 0.0000 0.4159 1.0
Si Si3 4 0.1027 0.5000 0.1100 1.0
Ge Ge4 4 0.0463 0.5000 0.3129 1.0
]
|
[0.335,0.332,0.426,0.345,0.449,0.432,0.619,0.557,0.655,0.355,0.309,0.236,0.529,0.416,0.4,0.287,0.715,0.728,0.713,0.607,1.0,0.867,0.449,0.407,0.403,0.315,0.215,0.208,0.193,0.193,0.186,0.182,0.159,0.142,0.134,0.127,0.111,0.109,0.095,0.093]
|
Mattergen
|
LiFeF4
|
data_[Li4Fe4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.3507]
_cell_length_b [6.3507]
_cell_length_c [6.7828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li4 Fe4 F16]'
_cell_volume [273.5572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Fe Fe1 4 0.0000 0.0000 0.0000 1.0
F F2 16 0.0000 0.2026 0.3039 1.0
]
|
[0.213,0.312,0.472,0.589,0.498,0.368,0.432,0.597,0.761,0.646,0.665,0.847,0.847,0.689,0.98,0.98,0.828,0.867,0.601,0.686,1.0,0.481,0.357,0.355,0.325,0.256,0.153,0.141,0.137,0.136,0.084,0.081,0.081,0.075,0.056,0.056,0.051,0.047,0.043,0.041]
|
Mattergen
|
Tl3Cd
|
data_[Tl12Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6383]
_cell_length_b [13.5947]
_cell_length_c [9.7681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tl3Cd]
_chemical_formula_sum '[Tl12 Cd4]'
_cell_volume [483.1460]
_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
[
Tl Tl0 8 0.0000 0.3714 0.0329 1.0
Tl Tl1 4 0.0000 0.0317 0.2500 1.0
Cd Cd2 4 0.0000 0.2530 0.7500 1.0
]
|
[0.348,0.356,0.35,0.365,0.675,0.409,0.338,0.547,0.636,0.418,0.557,0.679,0.461,0.709,0.633,0.698,0.454,0.938,0.664,0.56,1.0,0.907,0.553,0.353,0.295,0.282,0.267,0.206,0.188,0.183,0.175,0.15,0.143,0.114,0.114,0.103,0.097,0.093,0.081,0.077]
|
Mattergen
|
SrPr2(TlS2)3
|
data_[Sr2Pr4Tl6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
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 [7.3884]
_cell_length_b [12.7927]
_cell_length_c [7.6586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrPr2(TlS2)3]
_chemical_formula_sum '[Sr2 Pr4 Tl6 S12]'
_cell_volume [685.7207]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1.0
Pr Pr1 4 0.0000 0.3328 0.0000 1.0
Tl Tl2 4 0.0000 0.1652 0.5000 1.0
Tl Tl3 2 0.0000 0.5000 0.5000 1.0
S S4 8 0.2461 0.1736 0.2168 1.0
S S5 4 0.2233 0.5000 0.2128 1.0
]
|
[0.325,0.283,0.325,0.458,0.471,0.273,0.283,0.581,0.458,0.471,0.539,0.673,0.551,0.551,0.551,0.557,0.559,0.581,0.773,0.772,1.0,0.606,0.5,0.374,0.362,0.345,0.304,0.192,0.187,0.181,0.128,0.118,0.113,0.112,0.112,0.105,0.098,0.096,0.081,0.081]
|
Mattergen
|
Ce2Sm(HoP2)3
|
data_[Ce4Sm2Ho6P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0059]
_cell_length_b [12.1330]
_cell_length_c [6.9870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce2Sm(HoP2)3]
_chemical_formula_sum '[Ce4 Sm2 Ho6 P12]'
_cell_volume [559.7816]
_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 0.3332 0.0000 1.0
Sm Sm1 2 0.0000 0.0000 0.0000 1.0
Ho Ho2 4 0.0000 0.1661 0.5000 1.0
Ho Ho3 2 0.0000 0.5000 0.5000 1.0
P P4 8 0.2471 0.3319 0.7454 1.0
P P5 4 0.2491 0.5000 0.2555 1.0
]
|
[0.348,0.3,0.348,0.498,0.499,0.3,0.301,0.619,0.498,0.499,0.726,0.59,0.591,0.591,0.591,0.591,0.619,0.62,0.824,0.824,1.0,0.63,0.5,0.366,0.364,0.315,0.313,0.192,0.183,0.182,0.118,0.103,0.103,0.103,0.103,0.102,0.096,0.095,0.082,0.082]
|
Mattergen
|
TiIn2GaCl6
|
data_[Ti3In6Ga3Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.4938]
_cell_length_b [7.4938]
_cell_length_c [18.3289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiIn2GaCl6]
_chemical_formula_sum '[Ti3 In6 Ga3 Cl18]'
_cell_volume [891.3883]
_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
[
Ti Ti0 3 0.0000 0.0000 0.6789 1.0
In In1 3 0.0000 0.0000 0.4602 1.0
In In2 3 0.0000 0.0000 0.9677 1.0
Ga Ga3 3 0.0000 0.0000 0.1875 1.0
Cl Cl4 9 0.0326 0.4405 0.4175 1.0
Cl Cl5 9 0.1076 0.7289 0.2636 1.0
]
|
[0.264,0.376,0.264,0.464,0.422,0.324,0.464,0.186,0.31,0.54,0.465,0.733,0.609,0.733,0.704,0.609,0.541,0.576,0.411,0.325,1.0,0.915,0.879,0.543,0.444,0.424,0.405,0.292,0.257,0.242,0.199,0.198,0.187,0.171,0.16,0.157,0.141,0.138,0.114,0.112]
|
Mattergen
|
CsRu2PtO8
|
data_[Cs1Ru2Pt1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ru 2.2000 1.3000 0.6610
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.1747]
_cell_length_b [5.1747]
_cell_length_c [9.6133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CsRu2PtO8]
_chemical_formula_sum '[Cs1 Ru2 Pt1 O8]'
_cell_volume [222.9282]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1.0
Ru Ru1 2 0.3333 0.6667 0.3027 1.0
Pt Pt2 1 0.0000 0.0000 0.5000 1.0
O O3 6 0.0191 0.6843 0.3772 1.0
O O4 2 0.3333 0.6667 0.1199 1.0
]
|
[0.302,0.243,0.385,0.102,0.496,0.22,0.641,0.474,0.577,0.752,0.69,0.624,0.885,0.382,0.766,0.44,0.683,0.666,0.205,0.46,1.0,0.413,0.411,0.375,0.257,0.256,0.244,0.223,0.147,0.114,0.114,0.103,0.098,0.075,0.071,0.07,0.067,0.067,0.064,0.064]
|
Mattergen
|
La3IN2
|
data_[La6I2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4217]
_cell_length_b [4.0781]
_cell_length_c [12.7178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La3IN2]
_chemical_formula_sum '[La6 I2 N4]'
_cell_volume [377.1360]
_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 0.1579 0.2500 0.7747 1.0
La La1 2 0.1656 0.2500 0.4548 1.0
La La2 2 0.3857 0.2500 0.0833 1.0
I I3 2 0.4393 0.7500 0.6453 1.0
N N4 2 0.0038 0.7500 0.4059 1.0
N N5 2 0.4359 0.2500 0.9068 1.0
]
|
[0.341,0.297,0.278,0.142,0.363,0.282,0.286,0.079,0.494,0.405,0.619,0.297,0.585,0.343,0.325,0.591,0.32,0.507,0.377,0.633,1.0,0.935,0.91,0.821,0.82,0.517,0.49,0.451,0.386,0.343,0.332,0.327,0.29,0.276,0.271,0.267,0.256,0.232,0.207,0.204]
|
Mattergen
|
CaCu2Rh3
|
data_[Ca1Cu2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.2849]
_cell_length_b [5.2849]
_cell_length_c [4.1329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CaCu2Rh3]
_chemical_formula_sum '[Ca1 Cu2 Rh3]'
_cell_volume [99.9650]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1.0
Cu Cu1 2 0.3333 0.6667 0.0000 1.0
Rh Rh2 3 0.0000 0.5000 0.5000 1.0
]
|
[0.503,0.45,0.215,0.437,0.487,0.671,0.974,0.793,0.724,0.239,0.323,0.906,0.986,0.537,0.87,0.588,0.79,0.941,0.377,0.642,1.0,0.95,0.681,0.529,0.381,0.295,0.29,0.25,0.214,0.191,0.181,0.173,0.143,0.124,0.122,0.094,0.075,0.056,0.055,0.049]
|
Mattergen
|
CaSiAu
|
data_[Ca4Si4Au4]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7077]
_cell_length_b [5.7788]
_cell_length_c [8.2966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSiAu]
_chemical_formula_sum '[Ca4 Si4 Au4]'
_cell_volume [251.4190]
_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 0.2024 0.1261 0.8752 1.0
Si Si1 4 0.2068 0.6026 0.0253 1.0
Au Au2 4 0.3865 0.6282 0.7797 1.0
]
|
[0.368,0.188,0.44,0.259,0.406,0.402,0.379,0.307,0.39,0.249,0.254,0.419,0.517,0.462,0.485,0.622,0.53,0.67,0.8,0.65,1.0,0.837,0.606,0.593,0.5,0.491,0.489,0.48,0.393,0.368,0.338,0.328,0.263,0.228,0.207,0.198,0.175,0.138,0.126,0.125]
|
Mattergen
|
La3Pr2HoAs6
|
data_[La6Pr4Ho2As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pr 1.1300 1.8500 1.0600
Ho 1.2300 1.7500 1.0410
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7719]
_cell_length_b [4.3111]
_cell_length_c [8.6396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3Pr2HoAs6]
_chemical_formula_sum '[La6 Pr4 Ho2 As12]'
_cell_volume [680.1768]
_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 0.1671 0.0000 0.8343 1.0
La La1 2 0.0000 0.5000 0.5000 1.0
Pr Pr2 4 0.1656 0.0000 0.3317 1.0
Ho Ho3 2 0.0000 0.5000 0.0000 1.0
As As4 4 0.0001 0.0000 0.7600 1.0
As As5 4 0.1627 0.5000 0.0823 1.0
As As6 4 0.1671 0.5000 0.5822 1.0
]
|
[0.325,0.326,0.466,0.466,0.578,0.466,0.465,0.281,0.674,0.576,0.577,0.765,0.764,0.765,0.764,0.766,0.767,0.281,0.281,0.851,1.0,0.496,0.375,0.374,0.2,0.188,0.188,0.125,0.124,0.1,0.099,0.085,0.085,0.084,0.084,0.084,0.084,0.063,0.063,0.063]
|
Mattergen
|
TmCoSn3
|
data_[Tm4Co4Sn12]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.4695]
_cell_length_b [23.9100]
_cell_length_c [4.3539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TmCoSn3]
_chemical_formula_sum '[Tm4 Co4 Sn12]'
_cell_volume [465.2789]
_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 0.0000 0.1681 0.5000 1.0
Co Co1 4 0.0000 0.3884 0.0000 1.0
Sn Sn2 4 0.0000 0.0609 0.0000 1.0
Sn Sn3 4 0.0000 0.2858 0.0000 1.0
Sn Sn4 4 0.0000 0.4388 0.5000 1.0
]
|
[0.342,0.448,0.461,0.381,0.438,0.658,0.332,0.338,0.498,0.651,0.435,0.731,0.75,0.367,0.767,0.567,0.56,0.577,0.571,0.753,1.0,0.306,0.283,0.271,0.211,0.2,0.191,0.184,0.143,0.133,0.127,0.118,0.108,0.101,0.101,0.09,0.089,0.085,0.085,0.08]
|
Mattergen
|
Cs3Ce3NdSe8
|
data_[Cs9Ce9Nd3Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.7159]
_cell_length_b [8.7159]
_cell_length_c [25.4220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs3Ce3NdSe8]
_chemical_formula_sum '[Cs9 Ce9 Nd3 Se24]'
_cell_volume [1672.4911]
_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 9 0.0000 0.5000 0.5000 1.0
Ce Ce1 9 0.0000 0.5000 0.0000 1.0
Nd Nd2 3 0.0000 0.0000 0.0000 1.0
Se Se3 18 0.0041 0.5020 0.2718 1.0
Se Se4 6 0.0000 0.0000 0.2712 1.0
]
|
[0.305,0.46,0.411,0.116,0.561,0.747,0.381,0.63,0.477,0.807,0.902,0.625,0.678,0.233,0.512,0.273,0.84,0.521,0.476,0.965,1.0,0.368,0.313,0.251,0.183,0.154,0.12,0.09,0.089,0.086,0.086,0.08,0.077,0.075,0.071,0.065,0.062,0.055,0.049,0.048]
|
Mattergen
|
Hg4Br
|
data_[Hg32Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.7302]
_cell_length_b [10.7302]
_cell_length_c [10.7302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Hg4Br]
_chemical_formula_sum '[Hg32 Br8]'
_cell_volume [1235.4328]
_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
[
Hg Hg0 12 0.0000 0.0000 0.3438 1.0
Hg Hg1 12 0.0000 0.2500 0.5000 1.0
Hg Hg2 8 0.1073 0.1073 0.1073 1.0
Br Br3 8 0.2388 0.7612 0.2388 1.0
]
|
[0.394,0.394,0.32,0.184,0.438,0.347,0.533,0.794,0.794,0.794,0.632,0.648,0.708,0.708,0.708,0.478,0.478,0.371,0.955,0.955,1.0,1.0,0.854,0.415,0.371,0.345,0.288,0.267,0.267,0.267,0.217,0.213,0.198,0.198,0.198,0.197,0.197,0.17,0.151,0.151]
|
Mattergen
|
LaPrMgHg
|
data_[La4Pr4Mg4Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8100]
_cell_length_b [7.8100]
_cell_length_c [7.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LaPrMgHg]
_chemical_formula_sum '[La4 Pr4 Mg4 Hg4]'
_cell_volume [476.3863]
_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 0.2500 0.2500 0.2500 1.0
Pr Pr1 4 0.2500 0.2500 0.7500 1.0
Mg Mg2 4 0.0000 0.0000 0.0000 1.0
Hg Hg3 4 0.0000 0.0000 0.5000 1.0
]
|
[0.36,0.643,0.219,0.517,0.858,0.425,0.754,0.566,0.686,0.686,0.794,0.959,0.996,0.996,0.896,0.253,0.582,0.444,0.807,0.807,1.0,0.385,0.262,0.184,0.166,0.155,0.119,0.069,0.053,0.053,0.052,0.043,0.032,0.032,0.019,0.015,0.005,0.004,0.002,0.002]
|
Mattergen
|
Li5Rh
|
data_[Li10Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.5547]
_cell_length_b [2.7111]
_cell_length_c [15.4147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Li5Rh]
_chemical_formula_sum '[Li10 Rh2]'
_cell_volume [190.3468]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.3389 1.0
Li Li1 2 0.0000 0.0000 0.6594 1.0
Li Li2 2 0.0000 0.0000 0.9823 1.0
Li Li3 2 0.5000 0.0000 0.2459 1.0
Li Li4 2 0.5000 0.0000 0.5460 1.0
Rh Rh5 2 0.5000 0.0000 0.8941 1.0
]
|
[0.128,0.252,0.217,0.473,0.256,0.435,0.338,0.373,0.448,0.417,0.545,0.459,0.618,0.44,0.587,0.494,0.388,0.64,0.515,0.678,1.0,0.404,0.286,0.212,0.188,0.185,0.168,0.142,0.136,0.131,0.111,0.085,0.082,0.078,0.076,0.07,0.067,0.058,0.057,0.053]
|
Mattergen
|
Tb2GaSi3Pd4
|
data_[Tb2Ga1Si3Pd4]
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
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1934]
_cell_length_b [4.1934]
_cell_length_c [10.1255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Tb2GaSi3Pd4]
_chemical_formula_sum '[Tb2 Ga1 Si3 Pd4]'
_cell_volume [178.0510]
_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 2 0.0000 0.5000 0.7510 1.0
Ga Ga1 1 0.5000 0.5000 0.5000 1.0
Si Si2 2 0.0000 0.5000 0.1312 1.0
Si Si3 1 0.0000 0.0000 0.5000 1.0
Pd Pd4 2 0.0000 0.5000 0.3667 1.0
Pd Pd5 1 0.0000 0.0000 0.0000 1.0
Pd Pd6 1 0.5000 0.5000 0.0000 1.0
]
|
[0.39,0.379,0.479,0.623,0.556,0.821,0.757,0.696,0.349,0.335,0.705,0.307,0.255,0.989,0.634,0.394,0.525,0.293,0.814,0.935,1.0,0.57,0.526,0.272,0.252,0.223,0.198,0.171,0.147,0.125,0.124,0.121,0.091,0.077,0.075,0.074,0.07,0.069,0.061,0.056]
|
Mattergen
|
Rb3Ce2PdSe6
|
data_[Rb6Ce4Pd2Se12]
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
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7824]
_cell_length_b [12.2603]
_cell_length_c [8.5262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Ce2PdSe6]
_chemical_formula_sum '[Rb6 Ce4 Pd2 Se12]'
_cell_volume [762.8193]
_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 0.1702 0.5000 1.0
Rb Rb1 2 0.0000 0.5000 0.5000 1.0
Ce Ce2 4 0.0000 0.3333 0.0000 1.0
Pd Pd3 2 0.0000 0.0000 0.0000 1.0
Se Se4 8 0.2163 0.1501 0.1762 1.0
Se Se5 4 0.2027 0.5000 0.2226 1.0
]
|
[0.323,0.297,0.458,0.123,0.429,0.584,0.493,0.431,0.406,0.727,0.555,0.247,0.509,0.67,0.612,0.685,0.504,0.767,0.481,0.803,1.0,0.691,0.413,0.399,0.371,0.187,0.167,0.143,0.128,0.096,0.087,0.086,0.08,0.074,0.07,0.065,0.064,0.06,0.06,0.059]
|
Mattergen
|
Tm5Mg4Sc
|
data_[Tm5Mg4Sc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6311]
_cell_length_b [3.6311]
_cell_length_c [20.2154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm5Mg4Sc]
_chemical_formula_sum '[Tm5 Mg4 Sc1]'
_cell_volume [266.5418]
_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 0.5000 0.5000 0.1038 1.0
Tm Tm1 2 0.5000 0.5000 0.3052 1.0
Tm Tm2 1 0.5000 0.5000 0.5000 1.0
Mg Mg3 2 0.0000 0.0000 0.2051 1.0
Mg Mg4 2 0.0000 0.0000 0.4031 1.0
Sc Sc5 1 0.0000 0.0000 0.0000 1.0
]
|
[0.368,0.272,0.388,0.244,0.684,0.463,0.645,0.558,0.575,0.616,0.63,0.773,0.498,0.834,0.836,0.926,0.937,0.984,0.82,0.868,1.0,0.53,0.441,0.338,0.336,0.264,0.191,0.157,0.135,0.116,0.111,0.111,0.103,0.092,0.082,0.072,0.071,0.067,0.05,0.044]
|
Mattergen
|
CaTlSbBr6
|
data_[Ca1Tl1Sb1Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.4497]
_cell_length_b [7.4497]
_cell_length_c [7.2982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [CaTlSbBr6]
_chemical_formula_sum '[Ca1 Tl1 Sb1 Br6]'
_cell_volume [350.7675]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.3333 0.6667 0.5000 1.0
Tl Tl1 1 0.0000 0.0000 0.0000 1.0
Sb Sb2 1 0.6667 0.3333 0.5000 1.0
Br Br3 6 0.3694 0.0082 0.7249 1.0
]
|
[0.204,0.382,0.299,0.467,0.433,0.337,0.615,0.585,0.748,0.799,0.494,0.591,0.307,0.312,0.52,0.44,0.153,0.562,0.555,0.835,1.0,0.859,0.772,0.427,0.342,0.241,0.189,0.177,0.166,0.164,0.155,0.139,0.127,0.125,0.12,0.113,0.107,0.103,0.078,0.073]
|
Mattergen
|
LaCd3Ag8
|
data_[La3Cd9Ag24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.6646]
_cell_length_b [5.6646]
_cell_length_c [27.5455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaCd3Ag8]
_chemical_formula_sum '[La3 Cd9 Ag24]'
_cell_volume [765.4487]
_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 0.1249 1.0
Cd Cd1 3 0.0000 0.0000 0.5090 1.0
Cd Cd2 3 0.0000 0.0000 0.6254 1.0
Cd Cd3 3 0.0000 0.0000 0.9962 1.0
Ag Ag4 9 0.0013 0.5007 0.5636 1.0
Ag Ag5 9 0.1674 0.3348 0.3932 1.0
Ag Ag6 3 0.0000 0.0000 0.3118 1.0
Ag Ag7 3 0.0000 0.0000 0.8124 1.0
]
|
[0.414,0.433,0.414,0.416,0.351,0.353,0.733,0.737,0.668,0.667,0.436,0.884,0.871,0.626,0.67,0.504,0.887,0.882,0.625,0.87,1.0,0.621,0.536,0.532,0.308,0.286,0.281,0.251,0.25,0.235,0.18,0.127,0.114,0.108,0.103,0.088,0.073,0.072,0.057,0.057]
|
Mattergen
|
MnCoSiRu
|
data_[Mn4Co4Si4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7974]
_cell_length_b [5.7974]
_cell_length_c [5.7974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MnCoSiRu]
_chemical_formula_sum '[Mn4 Co4 Si4 Ru4]'
_cell_volume [194.8513]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1.0
Co Co1 4 0.2500 0.2500 0.7500 1.0
Si Si2 4 0.0000 0.0000 0.0000 1.0
Ru Ru3 4 0.2500 0.2500 0.2500 1.0
]
|
[0.491,0.903,0.714,0.343,0.296,0.582,0.811,0.61,0.787,0.971,0.971,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.308,0.154,0.143,0.105,0.049,0.046,0.038,0.019,0.015,0.015,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
Mattergen
|
FePbS
|
data_[Fe2Pb2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.5566]
_cell_length_b [3.5566]
_cell_length_c [11.0974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [FePbS]
_chemical_formula_sum '[Fe2 Pb2 S2]'
_cell_volume [140.3748]
_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
[
Fe Fe0 2 0.0000 0.0000 0.5000 1.0
Pb Pb1 2 0.0000 0.5000 0.8926 1.0
S S2 2 0.0000 0.5000 0.3886 1.0
]
|
[0.332,0.407,0.089,0.543,0.389,0.292,0.673,0.177,0.397,0.571,0.267,0.623,0.708,0.452,0.75,0.359,0.692,0.883,0.459,0.968,1.0,0.406,0.371,0.355,0.295,0.278,0.271,0.258,0.184,0.178,0.137,0.114,0.112,0.106,0.096,0.093,0.09,0.086,0.075,0.071]
|
Mattergen
|
Tl2CdIn2Hg7
|
data_[Tl4Cd2In4Hg14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [21.4571]
_cell_length_b [5.6338]
_cell_length_c [5.6271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl2CdIn2Hg7]
_chemical_formula_sum '[Tl4 Cd2 In4 Hg14]'
_cell_volume [661.5820]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.2499 0.0000 0.7480 1.0
Tl Tl1 2 0.2501 0.5000 0.2523 1.0
Cd Cd2 2 0.0000 0.0000 0.9990 1.0
In In3 2 0.1523 0.5000 0.6522 1.0
In In4 2 0.3477 0.0000 0.3486 1.0
Hg Hg5 2 0.0805 0.0000 0.5802 1.0
Hg Hg6 2 0.0805 0.5000 0.0817 1.0
Hg Hg7 2 0.1585 0.0000 0.1567 1.0
Hg Hg8 2 0.3415 0.5000 0.8424 1.0
Hg Hg9 2 0.4195 0.0000 0.9195 1.0
Hg Hg10 2 0.4196 0.5000 0.4181 1.0
Hg Hg11 2 0.5000 0.0000 0.5009 1.0
]
|
[0.376,0.385,0.353,0.354,0.506,0.639,0.644,0.649,0.656,0.698,0.585,0.839,0.84,0.791,0.847,0.811,0.862,0.737,0.687,0.739,1.0,0.945,0.624,0.621,0.466,0.222,0.217,0.212,0.206,0.146,0.124,0.107,0.106,0.101,0.098,0.095,0.095,0.077,0.076,0.076]
|
Mattergen
|
Na2NdBi2Pb
|
data_[Na4Nd2Bi4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.6273]
_cell_length_b [10.1731]
_cell_length_c [8.2970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Na2NdBi2Pb]
_chemical_formula_sum '[Na4 Nd2 Bi4 Pb2]'
_cell_volume [390.5729]
_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 0.1973 0.3556 1.0
Na Na1 2 0.5000 0.0635 0.0893 1.0
Nd Nd2 2 0.0000 0.4169 0.9312 1.0
Bi Bi3 2 0.0000 0.1195 0.8203 1.0
Bi Bi4 2 0.5000 0.4192 0.2260 1.0
Pb Pb5 2 0.5000 0.2774 0.6231 1.0
]
|
[0.384,0.321,0.336,0.263,0.097,0.316,0.153,0.433,0.228,0.234,0.411,0.543,0.691,0.433,0.609,0.752,0.495,0.463,0.466,0.411,1.0,0.909,0.596,0.532,0.476,0.436,0.429,0.384,0.323,0.271,0.266,0.2,0.198,0.18,0.174,0.147,0.14,0.139,0.138,0.133]
|
Mattergen
|
LaErTm
|
data_[La2Er2Tm2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.6011]
_cell_length_b [3.6011]
_cell_length_c [15.1952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LaErTm]
_chemical_formula_sum '[La2 Er2 Tm2]'
_cell_volume [197.0525]
_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 0.3331 1.0
Er Er1 2 0.0000 0.0000 0.0043 1.0
Tm Tm2 2 0.0000 0.0000 0.6626 1.0
]
|
[0.338,0.392,0.67,0.565,0.394,0.673,0.704,0.563,0.92,0.918,0.947,0.948,0.952,0.828,0.129,0.833,0.431,0.414,0.676,0.729,1.0,0.341,0.289,0.238,0.165,0.137,0.123,0.122,0.114,0.06,0.056,0.055,0.051,0.039,0.02,0.018,0.011,0.005,0.005,0.005]
|
Mattergen
|
Tb2InGa2
|
data_[Tb4In2Ga4]
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
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.2426]
_cell_length_b [7.2426]
_cell_length_c [4.4549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Tb2InGa2]
_chemical_formula_sum '[Tb4 In2 Ga4]'
_cell_volume [233.6882]
_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 4 0.1725 0.3275 0.5000 1.0
In In1 2 0.0000 0.0000 0.0000 1.0
Ga Ga2 4 0.1255 0.6255 0.0000 1.0
]
|
[0.38,0.354,0.437,0.45,0.641,0.626,0.774,0.306,0.643,0.295,0.389,0.578,0.772,0.817,0.755,0.607,0.979,0.552,0.758,0.597,1.0,0.465,0.347,0.235,0.222,0.146,0.125,0.124,0.123,0.111,0.098,0.09,0.089,0.088,0.081,0.054,0.052,0.051,0.051,0.045]
|
Mattergen
|
Sr2Ca(GaP2)2
|
data_[Sr4Ca2Ga4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3550]
_cell_length_b [4.0078]
_cell_length_c [7.2965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2Ca(GaP2)2]
_chemical_formula_sum '[Sr4 Ca2 Ga4 P8]'
_cell_volume [424.7181]
_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 0.1247 0.0000 0.5454 1.0
Ca Ca1 2 0.0000 0.0000 0.0000 1.0
Ga Ga2 4 0.1676 0.5000 0.9835 1.0
P P3 4 0.0260 0.5000 0.7355 1.0
P P4 4 0.2130 0.0000 0.1931 1.0
]
|
[0.38,0.324,0.37,0.305,0.503,0.287,0.162,0.326,0.605,0.386,0.448,0.411,0.348,0.496,0.39,0.489,0.689,0.527,0.462,0.774,1.0,0.767,0.579,0.5,0.43,0.428,0.422,0.387,0.306,0.299,0.263,0.258,0.254,0.236,0.216,0.211,0.181,0.181,0.151,0.148]
|
Mattergen
|
ErAgHgF6
|
data_[Er2Ag2Hg2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [5.3526]
_cell_length_b [5.3526]
_cell_length_c [10.9552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [ErAgHgF6]
_chemical_formula_sum '[Er2 Ag2 Hg2 F12]'
_cell_volume [313.8674]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.3330 1.0
Ag Ag1 2 0.0000 0.0000 0.9987 1.0
Hg Hg2 2 0.0000 0.0000 0.6669 1.0
F F3 4 0.1814 0.8186 0.4886 1.0
F F4 4 0.1975 0.8025 0.1889 1.0
F F5 4 0.2143 0.7857 0.8232 1.0
]
|
[0.261,0.329,0.503,0.372,0.639,0.621,0.534,0.602,0.758,0.868,0.853,0.798,0.683,0.205,0.555,0.891,0.9,0.782,0.837,0.18,1.0,0.903,0.742,0.25,0.221,0.185,0.182,0.174,0.155,0.133,0.13,0.102,0.101,0.091,0.088,0.059,0.057,0.049,0.047,0.035]
|
Mattergen
|
Na4Ir3RhSe8
|
data_[Na12Ir9Rh3Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7064]
_cell_length_b [7.7064]
_cell_length_c [19.7543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na4Ir3RhSe8]
_chemical_formula_sum '[Na12 Ir9 Rh3 Se24]'
_cell_volume [1016.0070]
_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
Na Na1 3 -0.0000 -0.0000 0.5000 1.0
Ir Ir2 9 0.0000 0.5000 0.0000 1.0
Rh Rh3 3 0.0000 0.0000 0.0000 1.0
Se Se4 18 0.0007 0.5003 0.2710 1.0
Se Se5 6 0.0000 0.0000 0.2713 1.0
]
|
[0.149,0.36,0.524,0.466,0.508,0.548,0.301,0.649,0.648,0.869,0.934,0.721,0.963,0.753,0.869,0.975,0.845,0.599,0.809,0.992,1.0,0.963,0.38,0.318,0.247,0.231,0.206,0.176,0.15,0.149,0.089,0.088,0.079,0.075,0.065,0.065,0.053,0.049,0.047,0.046]
|
Mattergen
|
Pr2GaSb
|
data_[Pr4Ga2Sb2]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2385]
_cell_length_b [4.2936]
_cell_length_c [9.0310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr2GaSb]
_chemical_formula_sum '[Pr4 Ga2 Sb2]'
_cell_volume [230.1106]
_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 0.2105 0.7500 0.4341 1.0
Pr Pr1 2 0.2981 0.2500 0.0719 1.0
Ga Ga2 2 0.3891 0.2500 0.7041 1.0
Sb Sb3 2 0.1295 0.7500 0.7911 1.0
]
|
[0.327,0.327,0.409,0.41,0.343,0.432,0.468,0.416,0.652,0.59,0.335,0.335,0.287,0.562,0.56,0.754,0.659,0.66,0.752,0.837,1.0,0.99,0.641,0.637,0.616,0.537,0.432,0.328,0.32,0.266,0.261,0.258,0.167,0.155,0.153,0.127,0.126,0.126,0.125,0.123]
|
Mattergen
|
NdCdAg
|
data_[Nd2Cd2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7976]
_cell_length_b [3.7976]
_cell_length_c [10.2914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [NdCdAg]
_chemical_formula_sum '[Nd2 Cd2 Ag2]'
_cell_volume [148.4158]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.9488 1.0
Cd Cd1 2 0.0000 0.0000 0.6312 1.0
Ag Ag2 2 0.0000 0.0000 0.2700 1.0
]
|
[0.392,0.371,0.676,0.532,0.716,0.828,0.888,0.9,0.779,0.594,0.995,0.278,0.545,0.976,0.76,0.387,0.673,0.609,0.897,0.56,1.0,0.607,0.393,0.215,0.145,0.094,0.093,0.086,0.067,0.065,0.049,0.042,0.033,0.031,0.029,0.022,0.018,0.011,0.008,0.004]
|
Mattergen
|
Ho3HgPd5
|
data_[Ho6Hg2Pd10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.4498]
_cell_length_b [8.4498]
_cell_length_c [5.8135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ho3HgPd5]
_chemical_formula_sum '[Ho6 Hg2 Pd10]'
_cell_volume [359.4699]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 6 0.0000 0.3571 0.2500 1.0
Hg Hg1 2 0.0000 0.0000 0.0000 1.0
Pd Pd2 6 0.0000 0.3176 0.7500 1.0
Pd Pd3 4 0.3333 0.6667 0.5000 1.0
]
|
[0.409,0.417,0.596,0.743,0.847,0.738,0.871,0.541,0.712,0.4,0.342,0.29,0.27,0.134,0.777,0.527,0.822,0.993,0.368,0.961,1.0,0.897,0.302,0.299,0.238,0.154,0.09,0.079,0.07,0.069,0.06,0.06,0.043,0.042,0.039,0.039,0.025,0.025,0.024,0.023]
|
Mattergen
|
Rb3Er2ScS6
|
data_[Rb6Er4Sc2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9074]
_cell_length_b [11.9638]
_cell_length_c [7.9948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Er2ScS6]
_chemical_formula_sum '[Rb6 Er4 Sc2 S12]'
_cell_volume [632.6568]
_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 0.1680 0.5000 1.0
Rb Rb1 2 0.0000 0.5000 0.5000 1.0
Er Er2 4 0.0000 0.3335 0.0000 1.0
Sc Sc3 2 0.0000 0.0000 0.0000 1.0
S S4 8 0.2243 0.1617 0.1877 1.0
S S5 4 0.2393 0.5000 0.1882 1.0
]
|
[0.336,0.336,0.3,0.454,0.258,0.505,0.128,0.3,0.454,0.617,0.505,0.528,0.698,0.17,0.528,0.697,0.574,0.574,0.574,0.618,1.0,0.5,0.388,0.355,0.347,0.328,0.284,0.194,0.177,0.167,0.164,0.146,0.097,0.094,0.087,0.086,0.084,0.084,0.084,0.084]
|
Mattergen
|
NdTlNi4
|
data_[Nd4Tl4Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1782]
_cell_length_b [7.1782]
_cell_length_c [7.1782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NdTlNi4]
_chemical_formula_sum '[Nd4 Tl4 Ni16]'
_cell_volume [369.8677]
_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
[
Nd Nd0 4 0.0000 0.0000 0.5000 1.0
Tl Tl1 4 0.2500 0.2500 0.7500 1.0
Ni Ni2 16 0.1239 0.1239 0.1239 1.0
]
|
[0.464,0.393,0.754,0.754,0.705,0.831,0.238,0.485,0.995,0.951,0.62,0.877,0.276,0.638,0.565,0.892,0.892,-100,-100,-100,1.0,0.663,0.307,0.307,0.246,0.22,0.18,0.145,0.112,0.111,0.047,0.039,0.017,0.01,0.008,0.005,0.005,-100,-100,-100]
|
Mattergen
|
BaMgTlHg2
|
data_[Ba2Mg2Tl2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.5836]
_cell_length_b [4.5836]
_cell_length_c [14.5493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [BaMgTlHg2]
_chemical_formula_sum '[Ba2 Mg2 Tl2 Hg4]'
_cell_volume [305.6694]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
Mg Mg1 2 0.0000 0.5000 0.7500 1.0
Tl Tl2 2 0.0000 0.5000 0.2500 1.0
Hg Hg3 4 0.0000 0.0000 0.3927 1.0
]
|
[0.335,0.406,0.297,0.226,0.437,0.413,0.609,0.536,0.306,0.631,0.789,0.496,0.73,0.728,0.776,0.921,0.772,0.88,0.557,0.613,1.0,0.921,0.845,0.808,0.716,0.606,0.583,0.346,0.3,0.247,0.23,0.225,0.22,0.208,0.198,0.185,0.145,0.124,0.115,0.112]
|
Mattergen
|
Dy2ErTmSc2
|
data_[Dy4Er2Tm2Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
Tm 1.2500 1.7500 1.0950
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.8671]
_cell_length_b [9.3372]
_cell_length_c [5.4142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Dy2ErTmSc2]
_chemical_formula_sum '[Dy4 Er2 Tm2 Sc4]'
_cell_volume [347.1525]
_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 0.2494 0.3337 0.0000 1.0
Er Er1 2 0.0000 0.0000 0.0000 1.0
Tm Tm2 2 0.0000 0.5000 0.5000 1.0
Sc Sc3 4 0.2498 0.1669 0.5000 1.0
]
|
[0.359,0.369,0.36,0.368,0.522,0.255,0.715,0.651,0.653,0.654,0.523,0.658,0.256,0.714,0.93,0.593,0.774,0.211,0.66,0.878,1.0,0.887,0.496,0.447,0.351,0.314,0.26,0.182,0.182,0.178,0.177,0.167,0.158,0.13,0.125,0.115,0.102,0.1,0.083,0.077]
|
Mattergen
|
AlAgAu2
|
data_[Al2Ag2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0358]
_cell_length_b [4.0358]
_cell_length_c [8.5069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [AlAgAu2]
_chemical_formula_sum '[Al2 Ag2 Au4]'
_cell_volume [138.5584]
_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
[
Al Al0 2 0.0000 0.5000 0.7500 1.0
Ag Ag1 2 0.0000 0.0000 0.5000 1.0
Au Au2 2 0.0000 0.0000 0.0000 1.0
Au Au3 2 0.0000 0.5000 0.2500 1.0
]
|
[0.422,0.271,0.499,0.869,0.706,0.472,0.831,0.431,0.902,0.575,0.727,0.676,0.655,0.856,0.232,0.978,0.788,0.348,0.875,0.922,1.0,0.384,0.311,0.247,0.221,0.182,0.139,0.121,0.113,0.109,0.101,0.068,0.037,0.036,0.029,0.027,0.022,0.021,0.017,0.015]
|
Mattergen
|
PrSO
|
data_[Pr8S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [13.1598]
_cell_length_b [5.9076]
_cell_length_c [5.9024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [PrSO]
_chemical_formula_sum '[Pr8 S8 O8]'
_cell_volume [458.8685]
_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
[
Pr Pr0 8 0.1615 0.0000 0.5000 1.0
S S1 8 0.0000 0.1265 0.1266 1.0
O O2 8 0.2500 0.2456 0.7500 1.0
]
|
[0.328,0.248,0.482,0.336,0.337,0.15,0.592,0.593,0.457,0.577,0.577,0.457,0.456,0.755,0.681,0.79,0.547,0.548,0.507,0.594,1.0,0.267,0.175,0.144,0.144,0.127,0.121,0.121,0.098,0.097,0.097,0.087,0.087,0.084,0.08,0.08,0.08,0.08,0.074,0.051]
|
Mattergen
|
Na3NbCr3Se8
|
data_[Na9Nb3Cr9Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3866]
_cell_length_b [7.3866]
_cell_length_c [21.1315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na3NbCr3Se8]
_chemical_formula_sum '[Na9 Nb3 Cr9 Se24]'
_cell_volume [998.5137]
_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
Nb Nb1 3 0.0000 0.0000 0.0000 1.0
Cr Cr2 9 0.0000 0.5000 0.0000 1.0
Se Se3 18 0.0115 0.5058 0.2637 1.0
Se Se4 6 0.0000 0.0000 0.2671 1.0
]
|
[0.364,0.14,0.548,0.494,0.457,0.672,0.324,0.908,0.62,0.967,0.762,0.568,0.99,0.827,0.863,0.735,0.964,0.577,0.281,0.737,1.0,0.514,0.327,0.311,0.194,0.157,0.134,0.128,0.125,0.089,0.079,0.079,0.078,0.073,0.046,0.045,0.043,0.038,0.033,0.031]
|
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.