material_id stringlengths 4 18 | formula_reduced stringlengths 1 17 ⌀ | CIF stringlengths 763 1.71k | condition_vector listlengths 1 3.09k | n_tokens int64 242 1.01k |
|---|---|---|---|---|
alex<agm003401201> | Ho2TmAu2 | data_[Ho4Tm2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.1596]
_cell_length_b [8.1596]
_cell_length_c [3.7266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ho2TmAu2]
_chemical_formula_sum '[Ho4 Tm2 Au4]'
_cell_volume [248.1135]
_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 4 0.1628 0.3372 0.5000 1.0
Tm Tm1 2 0.0000 0.0000 0.0000 1.0
Au Au2 4 0.1344 0.6344 0.0000 1.0
] | [
[
1.089,
0.0508
],
[
1.686,
0.0598
],
[
1.7218,
0.0082
],
[
2.0072,
0.0186
],
[
2.178,
0.0654
],
[
2.2835,
0.1439
],
[
2.4099,
1
],
[
2.4351,
0.5068
],
[
2.7543,
0.0129
],
[
2.7764,
0.048
],
[
... | 373 |
alex<agm004637298> | Na3Mn(CrSe3)2 | data_[Na6Mn2Cr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.8775
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5709]
_cell_length_b [11.3753]
_cell_length_c [7.1899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Mn(CrSe3)2]
_chemical_formula_sum '[Na6 Mn2 Cr4 Se12]'
_cell_volume [511.6391]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1650 0.5000 1.0
Na Na1 2 0.0000 0.5000 0.5000 1.0
Mn Mn2 2 0.0000 0.0000 0.0000 1.0
Cr Cr3 4 0.0000 0.3334 0.0000 1.0
Se Se4 8 0.2358 0.1687 0.2004 1.0
Se Se5 4 0.2285 0.5000 0.2012 1.0
] | [
[
0.9179,
0.5793
],
[
1.8358,
0.043
],
[
1.9363,
0.0033
],
[
1.9377,
0.006
],
[
2.0082,
0.1589
],
[
2.0088,
0.0791
],
[
2.2691,
0.5025
],
[
2.2719,
1
],
[
2.4488,
0.037
],
[
2.4507,
0.0189
],
[
... | 508 |
alex<agm004478564> | Rb2BiHI6 | data_[Rb4Bi2H2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.4445]
_cell_length_b [9.4445]
_cell_length_c [10.0840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2BiHI6]
_chemical_formula_sum '[Rb4 Bi2 H2 I12]'
_cell_volume [899.4738]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1.0
Bi Bi1 2 0.0000 0.0000 0.0000 1.0
H H2 2 0.0000 0.0000 0.5000 1.0
I I3 8 0.2297 0.2297 0.0000 1.0
I I4 4 0.0000 0.0000 0.3125 1.0
] | [
[
0.9115,
0.2485
],
[
0.9408,
0.3539
],
[
1.2462,
0.1423
],
[
1.3306,
0.039
],
[
1.5615,
0.1151
],
[
1.6128,
0.0089
],
[
1.823,
0.7146
],
[
1.8817,
1
],
[
1.9841,
0.3572
],
[
2.0908,
0.0079
],
[
... | 472 |
alex<agm002236677> | KCoS2 | data_[K1Co1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5197]
_cell_length_b [3.5197]
_cell_length_c [6.9941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [KCoS2]
_chemical_formula_sum '[K1 Co1 S2]'
_cell_volume [75.0372]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1.0
Co Co1 1 0.0000 0.0000 0.0000 1.0
S S2 2 0.3333 0.6667 0.8419 1.0
] | [
[
0.8984,
0.6214
],
[
1.7967,
0.1963
],
[
2.0613,
0.3434
],
[
2.2486,
0.2613
],
[
2.6951,
0.0192
],
[
2.7344,
1
],
[
3.393,
0.0954
],
[
3.5703,
0.3562
],
[
3.5934,
0.0145
],
[
3.6816,
0.0794
],
[
... | 372 |
alex<agm004944610> | NdTl(BO3)2 | data_[Nd4Tl4B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5825]
_cell_length_b [9.6746]
_cell_length_c [6.4980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NdTl(BO3)2]
_chemical_formula_sum '[Nd4 Tl4 B8 O24]'
_cell_volume [514.2754]
_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 0.3838 0.2500 1.0
Tl Tl1 4 0.0000 0.0815 0.7500 1.0
B B2 8 0.2415 0.3381 0.7525 1.0
O O3 8 0.1037 0.1123 0.1272 1.0
O O4 8 0.1204 0.4208 0.6305 1.0
O O5 8 0.2289 0.1947 0.7489 1.0
] | [
[
1.0058,
0.0972
],
[
1.2989,
0.0777
],
[
1.5361,
0.4094
],
[
1.6481,
0.5651
],
[
2.0117,
0.1128
],
[
2.0289,
0.3624
],
[
2.0331,
0.531
],
[
2.0458,
0.0217
],
[
2.0943,
0.0213
],
[
2.1426,
0.0994
],... | 506 |
alex<agm005206749> | YErGaCo | data_[Y2Er2Ga2Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1969]
_cell_length_b [3.8841]
_cell_length_c [10.5450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [YErGaCo]
_chemical_formula_sum '[Y2 Er2 Ga2 Co2]'
_cell_volume [171.8955]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.8571 1.0
Er Er1 2 0.5000 0.0000 0.1411 1.0
Ga Ga2 2 0.5000 0.0000 0.4355 1.0
Co Co3 2 0.0000 0.0000 0.5663 1.0
] | [
[
1.1917,
0.1094
],
[
1.4971,
0.0763
],
[
1.7239,
0.076
],
[
1.9135,
0.2764
],
[
2.2832,
1
],
[
2.3834,
0.205
],
[
2.4108,
0.5048
],
[
2.8146,
0.2613
],
[
2.8379,
0.5285
],
[
2.9942,
0.2671
],
[
... | 434 |
alex<agm003336278> | Ca2Mg3Hg4 | data_[Ca8Mg12Hg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.4242]
_cell_length_b [16.8539]
_cell_length_c [8.3917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2Mg3Hg4]
_chemical_formula_sum '[Ca8 Mg12 Hg16]'
_cell_volume [908.5871]
_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 8 0.0000 0.1062 0.5902 1.0
Mg Mg1 8 0.2500 0.2257 0.2500 1.0
Mg Mg2 4 0.0000 0.0000 0.0000 1.0
Hg Hg3 8 0.0000 0.1767 0.9637 1.0
Hg Hg4 8 0.2500 0.0546 0.2500 1.0
] | [
[
0.7456,
0.0435
],
[
1.0567,
0.2261
],
[
1.2869,
0.2569
],
[
1.4912,
0.0031
],
[
1.6637,
0.7563
],
[
1.6686,
0.6488
],
[
1.6728,
0.6862
],
[
1.827,
0.0676
],
[
1.9561,
0.0044
],
[
2.0934,
0.4203
],... | 444 |
alex<agm004979795> | CrIn2GaS6 | data_[Cr4In8Ga4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2272]
_cell_length_b [11.1593]
_cell_length_c [6.4309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrIn2GaS6]
_chemical_formula_sum '[Cr4 In8 Ga4 S24]'
_cell_volume [864.9335]
_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
[
Cr Cr0 4 0.0000 0.0835 0.2500 1.0
In In1 8 0.1833 0.4008 0.2918 1.0
Ga Ga2 4 0.0000 0.2520 0.7500 1.0
S S3 8 0.1028 0.0807 0.6106 1.0
S S4 8 0.1149 0.2202 0.0917 1.0
S S5 8 0.1324 0.3975 0.6462 1.0
] | [
[
0.7673,
0.0044
],
[
1.1261,
0.0084
],
[
1.182,
0.0228
],
[
1.3211,
0.0318
],
[
1.5002,
0.3903
],
[
1.5347,
0.1883
],
[
1.6622,
1
],
[
1.729,
0.2151
],
[
1.7678,
0.0071
],
[
1.7953,
0.4359
],
[
... | 505 |
alex<agm003129348> | BaTiO3 | data_[Ba8Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1292]
_cell_length_b [11.0440]
_cell_length_c [6.2050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTiO3]
_chemical_formula_sum '[Ba8 Ti8 O24]'
_cell_volume [742.5809]
_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
[
Ba Ba0 4 0.0000 0.0988 0.7500 1.0
Ba Ba1 4 0.0000 0.3195 0.2500 1.0
Ti Ti2 8 0.2102 0.4141 0.7617 1.0
O O3 8 0.1254 0.1081 0.1720 1.0
O O4 8 0.1332 0.2785 0.6651 1.0
O O5 8 0.1598 0.4781 0.0165 1.0
] | [
[
0.8123,
0.0424
],
[
1.1378,
0.003
],
[
1.1597,
0.3443
],
[
1.211,
0.0122
],
[
1.42,
0.0118
],
[
1.5415,
0.138
],
[
1.6247,
0.1136
],
[
1.7808,
1
],
[
1.8026,
0.054
],
[
1.8302,
0.1582
],
[
1... | 475 |
alex<agm003543210> | Pr3Sm3Tl | data_[Pr6Sm6Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.6732]
_cell_length_b [9.6732]
_cell_length_c [5.7113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Pr3Sm3Tl]
_chemical_formula_sum '[Pr6 Sm6 Tl2]'
_cell_volume [462.8187]
_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 6 0.1069 0.6291 0.7500 1.0
Sm Sm1 6 0.0632 0.8216 0.2500 1.0
Tl Tl2 2 0.3333 0.6667 0.2500 1.0
] | [
[
1.2991,
0.0133
],
[
1.3315,
0.0079
],
[
1.5001,
0.0093
],
[
1.9844,
0.2346
],
[
2.2003,
0.2436
],
[
2.2689,
1
],
[
2.5046,
0.0074
],
[
2.5551,
0.0051
],
[
2.6629,
0.0043
],
[
2.9195,
0.0037
],
[... | 374 |
alex<agm003438117> | DySc3Zn2 | data_[Dy1Sc3Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3666]
_cell_length_b [3.3666]
_cell_length_c [11.6801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [DySc3Zn2]
_chemical_formula_sum '[Dy1 Sc3 Zn2]'
_cell_volume [132.3817]
_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
[
Dy Dy0 1 0.5000 0.5000 0.5000 1.0
Sc Sc1 2 0.0000 0.0000 0.2864 1.0
Sc Sc2 1 0.0000 0.0000 0.0000 1.0
Zn Zn3 2 0.5000 0.5000 0.1436 1.0
] | [
[
0.5379,
0.1015
],
[
1.0759,
0.0989
],
[
1.6138,
0.1695
],
[
1.8663,
0.1893
],
[
1.9423,
0.1135
],
[
2.1518,
0.0415
],
[
2.1542,
0.2499
],
[
2.4673,
1
],
[
2.6394,
0.5131
],
[
2.6897,
0.0645
],
[... | 407 |
alex<agm001196704> | Pr2AlAg | data_[Pr2Al1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.3575]
_cell_length_b [5.3575]
_cell_length_c [3.7501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2AlAg]
_chemical_formula_sum '[Pr2 Al1 Ag1]'
_cell_volume [107.6388]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.5000 0.0000 1.0
Al Al1 1 0.5000 0.5000 0.5000 1.0
Ag Ag2 1 0.0000 0.0000 0.5000 1.0
] | [
[
1.1728,
0.1037
],
[
1.6586,
0.1306
],
[
1.6755,
0.0637
],
[
2.0451,
0.0554
],
[
2.3456,
0.4677
],
[
2.3575,
0.9223
],
[
2.6224,
0.0278
],
[
2.8825,
0.0608
],
[
3.112,
0.0329
],
[
3.3171,
0.1671
],... | 372 |
alex<agm001384275> | HfInIrPd | data_[Hf4In4Ir4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
In 1.7800 1.5500 0.9400
Ir 2.2000 1.3500 0.7650
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5612]
_cell_length_b [6.5612]
_cell_length_c [6.5612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HfInIrPd]
_chemical_formula_sum '[Hf4 In4 Ir4 Pd4]'
_cell_volume [282.4608]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2500 0.2500 0.2500 1.0
In In1 4 0.2500 0.2500 0.7500 1.0
Ir Ir2 4 0.0000 0.0000 0.0000 1.0
Pd Pd3 4 0.0000 0.0000 0.5000 1.0
] | [
[
1.6586,
0.0384
],
[
2.7086,
0.5775
],
[
3.1761,
0.0215
],
[
3.8305,
0.0989
],
[
4.1742,
0.0095
],
[
4.6914,
0.2004
],
[
4.9759,
0.0073
],
[
5.4171,
0.064
],
[
5.6654,
0.0078
],
[
6.0565,
0.1003
],... | 434 |
alex<agm003191284> | Ba2PAu | data_[Ba6P3Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7134]
_cell_length_b [4.7134]
_cell_length_c [23.4638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2PAu]
_chemical_formula_sum '[Ba6 P3 Au3]'
_cell_volume [451.4396]
_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
[
Ba Ba0 6 0.0000 0.0000 0.2614 1.0
P P1 3 0.0000 0.0000 0.0000 1.0
Au Au2 3 -0.0000 -0.0000 0.5000 1.0
] | [
[
0.8033,
0.1024
],
[
1.5624,
0.2233
],
[
1.6298,
0.0066
],
[
1.8753,
1
],
[
2.0401,
0.2313
],
[
2.41,
0.0784
],
[
2.4255,
0.0036
],
[
2.6379,
0.3458
],
[
2.6661,
0.4013
],
[
2.7845,
0.0375
],
[
... | 376 |
alex<agm004858207> | Ho4SnPS2 | data_[Ho4Sn1P1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0044]
_cell_length_b [4.0209]
_cell_length_c [7.0701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ho4SnPS2]
_chemical_formula_sum '[Ho4 Sn1 P1 S2]'
_cell_volume [187.7228]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.2390 0.0000 0.7325 1.0
Ho Ho1 2 0.2514 0.5000 0.2612 1.0
Sn Sn2 1 0.5000 0.5000 0.0000 1.0
P P3 1 0.5000 0.0000 0.5000 1.0
S S4 1 0.0000 0.0000 0.0000 1.0
S S5 1 0.0000 0.5000 0.5000 1.0
] | [
[
0.9515,
0.0142
],
[
1.0935,
0.021
],
[
1.5467,
0.0106
],
[
1.5626,
0.0094
],
[
1.8065,
0.0051
],
[
1.8203,
0.0078
],
[
1.8249,
0.0155
],
[
1.8295,
0.0216
],
[
1.8853,
0.133
],
[
1.903,
0.1349
],
... | 502 |
alex<agm004112621> | LiZnAg | data_[Li2Zn2Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.2466]
_cell_length_b [3.2466]
_cell_length_c [8.8323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [LiZnAg]
_chemical_formula_sum '[Li2 Zn2 Ag2]'
_cell_volume [93.0963]
_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 0.6687 1.0
Zn Zn1 2 0.0000 0.0000 0.3281 1.0
Ag Ag2 2 0.0000 0.0000 0.0032 1.0
] | [
[
1.4228,
0.3435
],
[
2.0619,
0.6958
],
[
2.7369,
0.5877
],
[
2.8455,
0.0858
],
[
2.881,
1
],
[
3.0847,
0.1687
],
[
3.8706,
0.1904
],
[
3.9482,
0.1159
],
[
4.0493,
0.0507
],
[
4.1238,
0.063
],
[
... | 370 |
alex<agm004791534> | Ho4AgRuAu2 | data_[Ho12Ag3Ru3Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
Ru 2.2000 1.3000 0.6610
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0189]
_cell_length_b [5.0189]
_cell_length_c [24.5117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ho4AgRuAu2]
_chemical_formula_sum '[Ho12 Ag3 Ru3 Au6]'
_cell_volume [534.7173]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 6 0.0000 0.0000 0.1304 1.0
Ho Ho1 6 0.0000 0.0000 0.3814 1.0
Ag Ag2 3 0.0000 0.0000 0.0000 1.0
Ru Ru3 3 -0.0000 -0.0000 0.5000 1.0
Au Au4 6 0.0000 0.0000 0.2540 1.0
] | [
[
1.5338,
0.0629
],
[
1.538,
0.024
],
[
2.3042,
0.0313
],
[
2.307,
0.0133
],
[
2.5038,
1
],
[
2.509,
0.9374
],
[
2.9362,
0.0128
],
[
2.9384,
0.0292
],
[
2.9429,
0.0092
],
[
3.4027,
0.01
],
[
3... | 475 |
alex<agm001262152> | PrSF | data_[Pr1S1F1]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1073]
_cell_length_b [4.1073]
_cell_length_c [3.9807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [PrSF]
_chemical_formula_sum '[Pr1 S1 F1]'
_cell_volume [58.1571]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.6667 0.3333 0.5000 1.0
S S1 1 0.3333 0.6667 0.0000 1.0
F F2 1 0.0000 0.0000 0.5000 1.0
] | [
[
1.5784,
0.3219
],
[
1.7664,
0.59
],
[
2.3689,
1
],
[
3.0595,
0.3643
],
[
3.1568,
0.1099
],
[
3.4427,
0.2272
],
[
3.5328,
0.0882
],
[
3.6174,
0.164
],
[
3.8694,
0.2232
],
[
4.3962,
0.2156
],
[
... | 371 |
alex<agm001134823> | Tb2HoAg | data_[Tb2Ho1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5759]
_cell_length_b [3.5759]
_cell_length_c [8.7940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tb2HoAg]
_chemical_formula_sum '[Tb2 Ho1 Ag1]'
_cell_volume [112.4522]
_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 0.0000 0.2167 1.0
Ho Ho1 1 0.5000 0.5000 0.5000 1.0
Ag Ag2 1 0.5000 0.5000 0.0000 1.0
] | [
[
0.7145,
0.0034
],
[
1.7571,
0.0046
],
[
1.8968,
0.0659
],
[
2.1435,
0.0502
],
[
2.2648,
1
],
[
2.4849,
0.4252
],
[
2.7716,
0.0324
],
[
2.858,
0.0963
],
[
3.2816,
0.0608
],
[
3.3549,
0.0039
],
[
... | 372 |
alex<agm003643655> | Tm5AgPd4 | data_[Tm5Ag1Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4390]
_cell_length_b [3.4390]
_cell_length_c [18.0083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Tm5AgPd4]
_chemical_formula_sum '[Tm5 Ag1 Pd4]'
_cell_volume [212.9816]
_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 0.1091 1.0
Tm Tm1 2 0.5000 0.5000 0.3034 1.0
Tm Tm2 1 0.5000 0.5000 0.5000 1.0
Ag Ag3 1 0.0000 0.0000 0.0000 1.0
Pd Pd4 2 0.0000 0.0000 0.2034 1.0
Pd Pd5 2 0.0000 0.0000 0.4013 1.0
] | [
[
0.3489,
0.0055
],
[
1.7445,
0.0263
],
[
1.827,
0.052
],
[
2.2991,
0.0058
],
[
2.5261,
1
],
[
2.5838,
0.4806
],
[
2.7786,
0.0093
],
[
3.0501,
0.0032
],
[
3.1176,
0.0235
],
[
3.489,
0.0879
],
[
... | 473 |
alex<agm004601928> | Y3Ho(ErAs3)2 | data_[Y6Ho2Er4As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1151]
_cell_length_b [12.3205]
_cell_length_c [7.1137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3Ho(ErAs3)2]
_chemical_formula_sum '[Y6 Ho2 Er4 As12]'
_cell_volume [588.1236]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.1665 0.5000 1.0
Y Y1 2 0.0000 0.5000 0.5000 1.0
Ho Ho2 2 0.0000 0.0000 0.0000 1.0
Er Er3 4 0.0000 0.3333 0.0000 1.0
As As4 8 0.2494 0.1670 0.2474 1.0
As As5 4 0.2486 0.5000 0.2474 1.0
] | [
[
0.9365,
0.1163
],
[
1.7937,
0.0489
],
[
1.7938,
0.0245
],
[
1.8727,
0.043
],
[
1.8731,
0.0431
],
[
1.8739,
0.0859
],
[
2.1628,
1
],
[
2.164,
0.4993
],
[
2.3559,
0.0113
],
[
2.3579,
0.0225
],
[
... | 508 |
alex<agm005138431> | Mg2B2MoRh5 | data_[Mg4B4Mo2Rh10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.6689]
_cell_length_b [9.6689]
_cell_length_c [2.8851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Mg2B2MoRh5]
_chemical_formula_sum '[Mg4 B4 Mo2 Rh10]'
_cell_volume [269.7182]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1774 0.6774 0.0000 1.0
B B1 4 0.1210 0.3790 0.0000 1.0
Mo Mo2 2 0.0000 0.0000 0.0000 1.0
Rh Rh3 8 0.0714 0.2210 0.5000 1.0
Rh Rh4 2 0.0000 0.5000 0.5000 1.0
] | [
[
0.919,
0.0765
],
[
1.2997,
0.2543
],
[
1.4531,
0.3866
],
[
1.838,
0.0051
],
[
2.055,
0.0643
],
[
2.1778,
0.3947
],
[
2.343,
0.3707
],
[
2.3638,
0.1295
],
[
2.5361,
0.0058
],
[
2.5994,
0.2986
],
... | 472 |
alex<agm004614996> | Ba2Sr3PrTe6 | data_[Ba4Sr6Pr2Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
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 [20.8519]
_cell_length_b [4.7681]
_cell_length_c [9.6263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Sr3PrTe6]
_chemical_formula_sum '[Ba4 Sr6 Pr2 Te12]'
_cell_volume [932.0025]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1655 0.0000 0.3326 1.0
Sr Sr1 4 0.1680 0.0000 0.8348 1.0
Sr Sr2 2 0.0000 0.5000 0.5000 1.0
Pr Pr3 2 0.0000 0.5000 0.0000 1.0
Te Te4 4 0.0039 0.0000 0.7626 1.0
Te Te5 4 0.1620 0.5000 0.0713 1.0
Te Te6 4 0.1630 0.5000 0.5925 1.0
] | [
[
0.6189,
0.0031
],
[
0.6703,
0.0058
],
[
0.8022,
0.0234
],
[
1.0104,
0.0031
],
[
1.5358,
0.0083
],
[
1.5414,
0.0176
],
[
1.6119,
0.0038
],
[
1.8549,
1
],
[
1.8566,
0.4968
],
[
2.0108,
0.0066
],
[... | 539 |
alex<agm004912491> | NdTl(SnCl4)2 | data_[Nd1Tl1Sn2Cl8]
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
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5271]
_cell_length_b [6.9454]
_cell_length_c [9.1190]
_cell_angle_alpha [86.8627]
_cell_angle_beta [87.7916]
_cell_angle_gamma [88.4965]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdTl(SnCl4)2]
_chemical_formula_sum '[Nd1 Tl1 Sn2 Cl8]'
_cell_volume [412.3524]
_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 0.0000 0.0000 0.0000 1.0
Tl Tl1 1 0.0000 0.0000 0.5000 1.0
Sn Sn2 2 0.4962 0.4888 0.7469 1.0
Cl Cl3 2 0.2206 0.8182 0.7824 1.0
Cl Cl4 2 0.2495 0.3205 0.9641 1.0
Cl Cl5 2 0.2542 0.8569 0.2175 1.0
Cl Cl6 2 0.2806 0.3618 0.5451 1.0
] | [
[
0.6905,
0.0054
],
[
0.9063,
0.0612
],
[
0.9636,
0.0537
],
[
1.1685,
0.0108
],
[
1.2062,
0.0184
],
[
1.3068,
1
],
[
1.3387,
0.936
],
[
1.3811,
0.0217
],
[
1.438,
0.0373
],
[
1.5004,
0.0101
],
[
... | 535 |
alex<agm003374025> | Zn5Cu5Au2 | data_[Zn10Cu10Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4956]
_cell_length_b [3.8314]
_cell_length_c [8.6018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn5Cu5Au2]
_chemical_formula_sum '[Zn10 Cu10 Au4]'
_cell_volume [337.4793]
_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
[
Zn Zn0 4 0.1671 0.0000 0.4954 1.0
Zn Zn1 4 0.2471 0.0000 0.2382 1.0
Zn Zn2 2 0.0000 0.0000 0.0000 1.0
Cu Cu3 4 0.0883 0.5000 0.2508 1.0
Cu Cu4 4 0.1588 0.5000 0.0020 1.0
Cu Cu5 2 0.0000 0.5000 0.5000 1.0
Au Au6 4 0.0848 0.0000 0.7504 1.0
] | [
[
1.1242,
0.1682
],
[
1.2272,
0.0494
],
[
1.5383,
0.0225
],
[
1.6401,
0.1109
],
[
1.7509,
0.1475
],
[
1.7587,
0.0697
],
[
1.8113,
0.0485
],
[
2.0483,
0.0318
],
[
2.1941,
0.0667
],
[
2.2002,
0.0791
]... | 511 |
mp-20024 | LaCuSn | data_[La2Cu2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.6109]
_cell_length_b [4.6109]
_cell_length_c [8.2282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LaCuSn]
_chemical_formula_sum '[La2 Cu2 Sn2]'
_cell_volume [151.4971]
_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
Cu Cu1 2 0.3333 0.6667 0.2500 1.0
Sn Sn2 2 0.3333 0.6667 0.7500 1.0
] | [
[
1.5272,
0.022
],
[
1.5735,
0.038
],
[
1.749,
0.0646
],
[
2.1928,
1
],
[
2.7254,
0.5431
],
[
2.7792,
0.0202
],
[
3.0545,
0.129
],
[
3.1241,
0.0202
],
[
3.147,
0.0055
],
[
3.2383,
0.0135
],
[
... | 372 |
alex<agm003647601> | PrSc4Hg5 | data_[Pr1Sc4Hg5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sc 1.3600 1.6000 0.8850
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5757]
_cell_length_b [3.5757]
_cell_length_c [18.1763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrSc4Hg5]
_chemical_formula_sum '[Pr1 Sc4 Hg5]'
_cell_volume [232.3964]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.0000 1.0
Sc Sc1 2 0.0000 0.0000 0.2137 1.0
Sc Sc2 2 0.0000 0.0000 0.4048 1.0
Hg Hg3 2 0.5000 0.5000 0.1221 1.0
Hg Hg4 2 0.5000 0.5000 0.3092 1.0
Hg Hg5 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.3457,
0.0103
],
[
1.7284,
0.1403
],
[
1.7572,
0.3725
],
[
1.7909,
0.0331
],
[
1.8883,
0.0418
],
[
2.0404,
0.0516
],
[
2.0741,
0.0538
],
[
2.236,
0.0789
],
[
2.4198,
0.0219
],
[
2.4648,
1
],
[
... | 473 |
alex<agm004917687> | MgAl4NiO8 | data_[Mg3Al12Ni3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7472]
_cell_length_b [5.7472]
_cell_length_c [14.1904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl4NiO8]
_chemical_formula_sum '[Mg3 Al12 Ni3 O24]'
_cell_volume [405.9164]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.3776 1.0
Al Al1 9 0.1711 0.3422 0.8326 1.0
Al Al2 3 0.0000 0.0000 0.6206 1.0
Ni Ni3 3 0.0000 0.0000 0.0016 1.0
O O4 9 0.0264 0.5132 0.7613 1.0
O O5 9 0.1723 0.3446 0.5749 1.0
O O6 3 0.0000 0.0000 0.2399 1.0
O O7 3 0.0000 0.0000 0.7542 1.0
] | [
[
1.3283,
0.0043
],
[
1.3378,
0.6418
],
[
1.542,
0.1929
],
[
2.175,
0.0132
],
[
2.1865,
0.4071
],
[
2.5485,
0.4669
],
[
2.5584,
1
],
[
2.5633,
0.0638
],
[
2.6756,
0.0113
],
[
3.084,
0.7745
],
[
... | 574 |
alex<agm004882206> | CsBe2HgF8 | data_[Cs2Be4Hg2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Be 1.5700 1.0500 0.5900
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1678]
_cell_length_b [5.6504]
_cell_length_c [8.8084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsBe2HgF8]
_chemical_formula_sum '[Cs2 Be4 Hg2 F16]'
_cell_volume [401.3151]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.5000 1.0
Be Be1 4 0.0995 0.5000 0.7970 1.0
Hg Hg2 2 0.0000 0.0000 0.0000 1.0
F F3 8 0.0091 0.2721 0.1942 1.0
F F4 4 0.1697 0.5000 0.6497 1.0
F F5 4 0.2293 0.5000 0.9542 1.0
] | [
[
0.7226,
0.3421
],
[
1.3578,
1
],
[
1.4451,
0.419
],
[
1.4786,
0.1423
],
[
1.5585,
0.5862
],
[
1.6099,
0.0054
],
[
1.8194,
0.0369
],
[
1.8902,
0.6723
],
[
1.949,
0.185
],
[
2.0716,
0.5818
],
[
... | 503 |
alex<agm003169254> | AlRe2Mo | data_[Al2Re4Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.1516]
_cell_length_b [4.3199]
_cell_length_c [8.8008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [AlRe2Mo]
_chemical_formula_sum '[Al2 Re4 Mo2]'
_cell_volume [119.8208]
_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 0.0000 0.4982 1.0
Re Re1 2 0.0000 0.0000 0.0005 1.0
Re Re2 2 0.0000 0.5000 0.7466 1.0
Mo Mo3 2 0.0000 0.5000 0.2547 1.0
] | [
[
1.4279,
0.0319
],
[
1.6202,
0.3106
],
[
2.1176,
0.1381
],
[
2.4678,
0.0158
],
[
2.589,
0.0695
],
[
2.8511,
1
],
[
2.8557,
0.2477
],
[
2.9089,
0.2359
],
[
2.9261,
0.076
],
[
3.2405,
0.0068
],
[
... | 404 |
alex<agm005088068> | NaCaCrF6 | data_[Na2Ca2Cr2F12]
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
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.6746]
_cell_length_b [5.6746]
_cell_length_c [9.3506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [NaCaCrF6]
_chemical_formula_sum '[Na2 Ca2 Cr2 F12]'
_cell_volume [260.7605]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1.0
Ca Ca1 2 0.3333 0.6667 0.7500 1.0
Cr Cr2 2 0.3333 0.6667 0.2500 1.0
F F3 12 0.0431 0.3788 0.1359 1.0
] | [
[
1.2785,
0.262
],
[
1.3439,
0.4931
],
[
1.4444,
0.1674
],
[
1.8549,
0.8944
],
[
2.2145,
0.2166
],
[
2.5904,
0.814
],
[
2.6439,
0.0043
],
[
2.8887,
0.2206
],
[
2.9764,
0.007
],
[
3.2561,
0.0161
],
... | 439 |
alex<agm004855299> | NdY(ErSc2)2 | data_[Nd1Y1Er2Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [P4/mmm]
_cell_length_a [4.9407]
_cell_length_b [4.9407]
_cell_length_c [9.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NdY(ErSc2)2]
_chemical_formula_sum '[Nd1 Y1 Er2 Sc4]'
_cell_volume [226.9040]
_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 0.0000 0.0000 0.5000 1.0
Y Y1 1 0.5000 0.5000 0.0000 1.0
Er Er2 1 0.0000 0.0000 0.0000 1.0
Er Er3 1 0.5000 0.5000 0.5000 1.0
Sc Sc4 4 0.0000 0.5000 0.2491 1.0
] | [
[
0.676,
0.0186
],
[
1.2717,
0.01
],
[
1.3519,
0.2313
],
[
1.4402,
0.0472
],
[
1.7985,
0.2352
],
[
1.856,
0.0083
],
[
1.9213,
0.0079
],
[
2.2499,
1
],
[
2.3936,
0.0137
],
[
2.5434,
0.3535
],
[
... | 471 |
mp-1221886 | MnCd(GaSe2)4 | data_[Mn1Cd1Ga4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [5.7959]
_cell_length_b [5.7959]
_cell_length_c [10.9873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [MnCd(GaSe2)4]
_chemical_formula_sum '[Mn1 Cd1 Ga4 Se8]'
_cell_volume [369.0839]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.5000 0.5000 0.5000 1.0
Cd Cd1 1 0.0000 0.0000 0.0000 1.0
Ga Ga2 2 0.0000 0.5000 0.2520 1.0
Ga Ga3 1 0.0000 0.0000 0.5000 1.0
Ga Ga4 1 0.5000 0.5000 0.0000 1.0
Se Se5 4 0.2366 0.2480 0.6314 1.0
Se Se6 4 0.2576 0.7247 0.8600 1.0
] | [
[
0.5719,
0.0093
],
[
1.0841,
0.0043
],
[
1.1437,
0.0095
],
[
1.2257,
0.0677
],
[
1.5331,
0.0392
],
[
1.5759,
0.0095
],
[
1.6363,
0.0082
],
[
1.9127,
0.8944
],
[
2.0294,
0.0385
],
[
2.1682,
0.0137
]... | 537 |
alex<agm003736353> | RbPdCl4 | data_[Rb4Pd4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.1152]
_cell_length_b [18.6612]
_cell_length_c [7.0415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbPdCl4]
_chemical_formula_sum '[Rb4 Pd4 Cl16]'
_cell_volume [672.1588]
_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 0.3872 0.7500 1.0
Pd Pd1 4 0.0000 0.0928 0.7500 1.0
Cl Cl2 8 0.0000 0.1811 0.5209 1.0
Cl Cl3 4 0.0000 0.0000 0.0000 1.0
Cl Cl4 4 0.0000 0.4113 0.2500 1.0
] | [
[
0.6734,
0.4748
],
[
1.1179,
0.2722
],
[
1.2736,
0.2459
],
[
1.3468,
0.6407
],
[
1.5551,
0.8342
],
[
1.6156,
0.1812
],
[
1.7846,
0.2017
],
[
1.8235,
1
],
[
1.9074,
0.1498
],
[
2.0202,
0.0562
],
[... | 440 |
mp-946 | PrIr2 | data_[Pr8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7269]
_cell_length_b [7.7269]
_cell_length_c [7.7269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrIr2]
_chemical_formula_sum '[Pr8 Ir16]'
_cell_volume [461.3269]
_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 0.0000 0.0000 0.0000 1.0
Ir Ir1 16 0.1250 0.1250 0.6250 1.0
] | [
[
1.4084,
0.1621
],
[
2.3,
0.1878
],
[
2.697,
1
],
[
2.8169,
0.5029
],
[
3.2526,
0.0968
],
[
3.5445,
0.0423
],
[
3.9837,
0.0713
],
[
4.2253,
0.3302
],
[
4.5999,
0.3016
],
[
4.8107,
0.0318
],
[
... | 312 |
alex<agm004805471> | Li2MgHg4Bi | data_[Li6Mg3Hg12Bi3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9717]
_cell_length_b [4.9717]
_cell_length_c [25.8971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2MgHg4Bi]
_chemical_formula_sum '[Li6 Mg3 Hg12 Bi3]'
_cell_volume [554.3628]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.2518 1.0
Mg Mg1 3 -0.0000 -0.0000 0.5000 1.0
Hg Hg2 6 0.0000 0.0000 0.1326 1.0
Hg Hg3 6 0.0000 0.0000 0.3898 1.0
Bi Bi4 3 0.0000 0.0000 0.0000 1.0
] | [
[
0.7279,
0.0152
],
[
1.4557,
0.0187
],
[
1.4793,
0.0697
],
[
1.5379,
0.2159
],
[
1.7525,
0.6465
],
[
1.8977,
0.2403
],
[
2.1836,
0.003
],
[
2.2392,
0.3038
],
[
2.4284,
0.8455
],
[
2.5276,
1
],
[
... | 475 |
alex<agm004741436> | LaDy2HoEr2 | data_[La2Dy4Ho2Er4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Dy 1.2200 1.7500 1.1310
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.9352]
_cell_length_b [9.8183]
_cell_length_c [5.6358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [LaDy2HoEr2]
_chemical_formula_sum '[La2 Dy4 Ho2 Er4]'
_cell_volume [383.7490]
_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
Dy Dy1 4 0.2469 0.3336 0.0000 1.0
Ho Ho2 2 0.0000 0.5000 0.5000 1.0
Er Er3 4 0.2490 0.6671 0.0000 1.0
] | [
[
1.1092,
0.0051
],
[
1.812,
0.1155
],
[
2.2184,
0.434
],
[
2.2201,
1
],
[
2.2217,
0.8622
],
[
2.2297,
0.4942
],
[
2.8657,
0.1337
],
[
2.8732,
0.0663
],
[
3.1362,
0.1606
],
[
3.1453,
0.3201
],
[
... | 435 |
alex<agm004957091> | K2RbErF6 | data_[K4Rb2Er2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4581]
_cell_length_b [6.7749]
_cell_length_c [11.1659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2RbErF6]
_chemical_formula_sum '[K4 Rb2 Er2 F12]'
_cell_volume [405.0830]
_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 0.2787 0.5458 0.7678 1.0
Rb Rb1 2 0.5000 0.0000 0.0000 1.0
Er Er2 2 0.0000 0.0000 0.5000 1.0
F F3 4 0.0931 0.5843 0.2123 1.0
F F4 4 0.2417 0.2420 0.0894 1.0
F F5 4 0.3206 0.6601 0.0382 1.0
] | [
[
1.1492,
0.4791
],
[
1.1734,
0.1125
],
[
1.1994,
0.142
],
[
1.3443,
0.9135
],
[
1.3573,
0.4265
],
[
1.4956,
0.013
],
[
1.5161,
0.0104
],
[
1.6439,
0.0045
],
[
1.8548,
0.4601
],
[
1.8941,
1
],
[
... | 505 |
alex<agm003647216> | NaDy4Hg5 | data_[Na1Dy4Hg5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7094]
_cell_length_b [3.7094]
_cell_length_c [18.7730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaDy4Hg5]
_chemical_formula_sum '[Na1 Dy4 Hg5]'
_cell_volume [258.3037]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1.0
Dy Dy1 2 0.0000 0.0000 0.2005 1.0
Dy Dy2 2 0.0000 0.0000 0.3999 1.0
Hg Hg3 2 0.5000 0.5000 0.1085 1.0
Hg Hg4 2 0.5000 0.5000 0.3023 1.0
Hg Hg5 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.3347,
0.1731
],
[
0.6694,
0.0513
],
[
1.0041,
0.0245
],
[
1.3388,
0.0149
],
[
1.6735,
0.0223
],
[
1.6939,
0.0477
],
[
1.7266,
0.0117
],
[
1.8213,
0.0078
],
[
1.9691,
0.0043
],
[
2.3811,
1
],
[... | 473 |
alex<agm003484590> | Li6MgTl2 | data_[Li12Mg2Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.4029]
_cell_length_b [8.5519]
_cell_length_c [4.6895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li6MgTl2]
_chemical_formula_sum '[Li12 Mg2 Tl4]'
_cell_volume [336.9892]
_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 4 0.0104 0.8328 0.0000 1.0
Li Li1 4 0.1605 0.9369 0.5000 1.0
Li Li2 4 0.1816 0.6139 0.5000 1.0
Mg Mg3 2 0.0000 0.5000 0.0000 1.0
Tl Tl4 4 0.1558 0.2741 0.5000 1.0
] | [
[
1.0483,
0.0431
],
[
1.4694,
0.4313
],
[
1.4955,
0.0526
],
[
1.5281,
0.0088
],
[
1.5344,
0.2418
],
[
1.6487,
0.0494
],
[
1.6662,
0.655
],
[
1.7012,
1
],
[
2.0966,
0.0752
],
[
2.1245,
0.2947
],
[
... | 440 |
alex<agm004581990> | Na2In2PdO6 | data_[Na4In4Pd2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6115]
_cell_length_b [9.6090]
_cell_length_c [5.8412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2In2PdO6]
_chemical_formula_sum '[Na4 In4 Pd2 O12]'
_cell_volume [301.5454]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1584 0.0000 1.0
In In1 4 0.0000 0.3359 0.5000 1.0
Pd Pd2 2 0.0000 0.0000 0.5000 1.0
O O3 8 0.2125 0.1588 0.6981 1.0
O O4 4 0.2467 0.0000 0.3018 1.0
] | [
[
1.1235,
1
],
[
1.3399,
0.0088
],
[
1.5162,
0.0099
],
[
1.9536,
0.0067
],
[
2.2471,
0.1606
],
[
2.2838,
0.1349
],
[
2.2838,
0.2474
],
[
2.339,
0.1322
],
[
2.3915,
0.2407
],
[
2.6156,
0.0045
],
[
... | 472 |
alex<agm005171684> | TbCeGa2Pd5 | data_[Tb1Ce1Ga2Pd5]
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
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2413]
_cell_length_b [4.2413]
_cell_length_c [9.2572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TbCeGa2Pd5]
_chemical_formula_sum '[Tb1 Ce1 Ga2 Pd5]'
_cell_volume [166.5241]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1.0
Ce Ce1 1 0.0000 0.0000 0.5000 1.0
Ga Ga2 2 0.5000 0.5000 0.1341 1.0
Pd Pd3 4 0.0000 0.5000 0.2791 1.0
Pd Pd4 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.6787,
0.0493
],
[
1.4814,
0.0047
],
[
1.6295,
0.0041
],
[
2.0093,
0.1198
],
[
2.0951,
0.0177
],
[
2.2023,
0.0168
],
[
2.4964,
1
],
[
2.5181,
0.0947
],
[
2.7149,
0.1066
],
[
2.9215,
0.1906
],
[... | 469 |
alex<agm004806962> | PrHo(MgTl2)2 | data_[Pr3Ho3Mg6Tl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2966]
_cell_length_b [5.2966]
_cell_length_c [26.4395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PrHo(MgTl2)2]
_chemical_formula_sum '[Pr3 Ho3 Mg6 Tl12]'
_cell_volume [642.3558]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 3 0.0000 0.0000 0.0000 1.0
Ho Ho1 3 -0.0000 -0.0000 0.5000 1.0
Mg Mg2 6 0.0000 0.0000 0.2495 1.0
Tl Tl3 6 0.0000 0.0000 0.1269 1.0
Tl Tl4 6 0.0000 0.0000 0.3789 1.0
] | [
[
0.7129,
0.011
],
[
1.4259,
0.0441
],
[
1.4499,
0.178
],
[
1.6673,
0.3456
],
[
2.1388,
0.0036
],
[
2.3432,
1
],
[
2.3725,
0.9829
],
[
2.4773,
0.0037
],
[
2.743,
0.0453
],
[
2.768,
0.0474
],
[
... | 477 |
alex<agm005143805> | Ho2Be2AlRh5 | data_[Ho4Be4Al2Rh10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.6121]
_cell_length_b [9.6121]
_cell_length_c [3.2126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ho2Be2AlRh5]
_chemical_formula_sum '[Ho4 Be4 Al2 Rh10]'
_cell_volume [296.8184]
_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 4 0.1764 0.6764 0.0000 1.0
Be Be1 4 0.1226 0.3774 0.0000 1.0
Al Al2 2 0.0000 0.0000 0.0000 1.0
Rh Rh3 8 0.0665 0.2105 0.5000 1.0
Rh Rh4 2 0.0000 0.5000 0.5000 1.0
] | [
[
0.9244,
0.0674
],
[
1.3074,
0.1109
],
[
1.4617,
0.189
],
[
1.9558,
0.0544
],
[
2.0671,
0.014
],
[
2.1633,
0.0066
],
[
2.3525,
0.251
],
[
2.3569,
0.1134
],
[
2.4416,
0.9619
],
[
2.6147,
0.0276
],
... | 472 |
alex<agm003439119> | CaCe2Tl3 | data_[Ca1Ce2Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5489]
_cell_length_b [3.5489]
_cell_length_c [12.9278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaCe2Tl3]
_chemical_formula_sum '[Ca1 Ce2 Tl3]'
_cell_volume [162.8170]
_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 0.5000 0.5000 0.5000 1.0
Ce Ce1 2 0.5000 0.5000 0.1688 1.0
Tl Tl2 2 0.0000 0.0000 0.3361 1.0
Tl Tl3 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.486,
0.0717
],
[
0.972,
0.0188
],
[
1.4581,
0.0677
],
[
1.7705,
0.086
],
[
1.836,
0.0208
],
[
1.9441,
0.0052
],
[
2.0198,
0.022
],
[
2.2936,
1
],
[
2.4301,
0.0052
],
[
2.5038,
0.3934
],
[
... | 407 |
alex<agm002156601> | Li2YbGeO4 | data_[Li4Yb2Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Yb 1.1000 1.7500 1.0840
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.1510]
_cell_length_b [5.1510]
_cell_length_c [6.5091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Li2YbGeO4]
_chemical_formula_sum '[Li4 Yb2 Ge2 O8]'
_cell_volume [172.7083]
_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 4 0.0000 0.5000 0.2500 1.0
Yb Yb1 2 0.0000 0.0000 0.0000 1.0
Ge Ge2 2 0.0000 0.0000 0.5000 1.0
O O3 8 0.2041 0.2041 0.6509 1.0
] | [
[
1.5555,
0.296
],
[
1.725,
1
],
[
1.9306,
0.2924
],
[
2.4396,
0.2762
],
[
2.589,
0.7953
],
[
2.8933,
0.1962
],
[
3.1111,
0.4334
],
[
3.1423,
0.0835
],
[
3.4501,
0.2181
],
[
3.7845,
0.054
],
[
... | 436 |
alex<agm005102529> | NaGe2Pt | data_[Na3Ge6Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.2102]
_cell_length_b [4.2102]
_cell_length_c [16.2677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaGe2Pt]
_chemical_formula_sum '[Na3 Ge6 Pt3]'
_cell_volume [249.7307]
_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 3 0.0000 0.0000 0.5076 1.0
Ge Ge1 3 0.0000 0.0000 0.7204 1.0
Ge Ge2 3 0.0000 0.0000 0.9472 1.0
Pt Pt3 3 0.0000 0.0000 0.3248 1.0
] | [
[
1.1587,
1
],
[
1.766,
0.1385
],
[
1.8884,
0.5942
],
[
2.3144,
0.0488
],
[
2.3174,
0.0676
],
[
2.5882,
0.7825
],
[
2.9847,
0.5805
],
[
3.2017,
0.4329
],
[
3.2061,
0.0791
],
[
3.468,
0.0224
],
[
... | 407 |
alex<agm003319225> | Tl7(InPb)2 | data_[Tl14In4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2330]
_cell_length_b [9.6000]
_cell_length_c [8.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl7(InPb)2]
_chemical_formula_sum '[Tl14 In4 Pb4]'
_cell_volume [698.5172]
_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 8 0.1961 0.3010 0.1884 1.0
Tl Tl1 4 0.1684 0.0000 0.4476 1.0
Tl Tl2 2 0.0000 0.0000 0.0000 1.0
In In3 4 0.1148 0.5000 0.8520 1.0
Pb Pb4 4 0.0000 0.3206 0.5000 1.0
] | [
[
0.7973,
0.0582
],
[
0.9552,
0.0071
],
[
1.1478,
0.0131
],
[
1.309,
0.0037
],
[
1.3914,
0.0329
],
[
1.4528,
0.0195
],
[
1.5946,
0.0519
],
[
1.7303,
0.004
],
[
1.7415,
0.195
],
[
1.8859,
0.2688
],
... | 443 |
mp-10184 | MgSbPt | data_[Mg4Sb4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3560]
_cell_length_b [6.3560]
_cell_length_c [6.3560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgSbPt]
_chemical_formula_sum '[Mg4 Sb4 Pt4]'
_cell_volume [256.7702]
_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
[
Mg Mg0 4 0.0000 0.0000 0.5000 1.0
Sb Sb1 4 0.0000 0.0000 0.0000 1.0
Pt Pt2 4 0.2500 0.2500 0.7500 1.0
] | [
[
1.7122,
0.9877
],
[
1.9771,
0.0211
],
[
2.796,
1
],
[
3.2786,
0.499
],
[
3.4244,
0.0072
],
[
3.9542,
0.1692
],
[
4.309,
0.2068
],
[
4.4209,
0.0103
],
[
4.8429,
0.3433
],
[
5.1367,
0.1562
],
[
... | 371 |
End of preview. Expand in Data Studio
README.md exists but content is empty.
- Downloads last month
- 16