positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
4.613844225,
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5.447290540... | [
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24,
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1,
1,
1
] | alex<agm002142694> | RbCrCl3 | P6_3/mmc | Cl-Cr-Rb | 10 | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15179230
_cell_length_b 7.15892609
_cell_length_c 7.15892609
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047367 | null | null | 0.029327 | 3,631.854555 | 12.999089 |
[
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7.923530239649681,
2.7021633243242813,
2.7625913248526555,
3.4097543770464696,... | [
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] | [
1,
1,
1
] | alex<agm003057775> | RbCrCl3 | C2/c | Cl-Cr-Rb | 20 | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99392051
_cell_length_b 9.72498542
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078624 | null | null | 0.023672 | 3,631.854555 | 4.183454 |
[
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0.18... | [
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24,
24,
17,
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17,
17,
17,
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] | [
1,
1,
1
] | alex<agm003057773> | RbCrCl3 | C2/m | Cl-Cr-Rb | 10 | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35734838
_cell_length_b 8.94035810
_cell_length_c 10.20417597
_cell_angle_alpha 111.76855149
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_chemical_formula_structura... | 0.092237 | null | null | 0.022449 | 3,631.854555 | 5.467525 |
[
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24,
17,
17,
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17,
17,
17
] | [
1,
1,
1
] | alex<agm003057762> | RbCrCl3 | P2_1/m | Cl-Cr-Rb | 10 | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73101006
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_chemical_formula_structural ... | 0.075471 | null | null | 0.023662 | 3,631.854555 | 5.112308 |
[
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3.7026862646742607... | [
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17,
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17,
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] | [
1,
1,
1
] | alex<agm003057776> | RbCrCl3 | C2/c | Cl-Cr-Rb | 20 | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33019856
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_chemical_formula_structural ... | 0.052844 | null | null | 0.024391 | 3,631.854555 | 5.763842 |
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11.4794... | [
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17,
17,
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] | [
1,
1,
1
] | alex<agm003057786> | RbCrCl3 | Pnma | Cl-Cr-Rb | 20 | # generated using pymatgen
data_RbCrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46925546
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07066 | null | null | 0.023526 | 3,631.854555 | 5.803473 |
[
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9.9... | [
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24,
17,
17,
17,
17,
17,
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] | [
1,
1,
1
] | alex<agm002262098> | Rb3CrCl6 | R-3m | Cl-Cr-Rb | 10 | # generated using pymatgen
data_Rb3CrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29762421
_cell_length_b 7.30010602
_cell_length_c 8.50782902
_cell_angle_alpha 64.64536293
_cell_angle_beta 64.60368776
_cell_angle_gamma 60.01124545
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009942 | null | null | 0.008793 | 3,973.540344 | 8.535876 |
[
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1.5015098324924432,
4.727384326050439,
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1.4488968953... | [
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] | [
72,
72,
72,
45,
45,
45
] | [
1,
1,
1
] | alex<agm004457973> | HfRh | Immm | Hf-Rh | 6 | # generated using pymatgen
data_HfRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24306954
_cell_length_b 4.39614125
_cell_length_c 8.03368319
_cell_angle_alpha 105.87900777
_cell_angle_beta 101.64469554
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004471 | null | null | -0 | 4,574.763989 | 178.311935 |
[
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2.659131467263501,
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5.40045979,
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3.7813917636371674,
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0.48947192009851... | [
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17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003572727> | Rb3CrCl6 | P2_1/c | Cl-Cr-Rb | 20 | # generated using pymatgen
data_Rb3CrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56358438
_cell_length_b 7.80589991
_cell_length_c 10.80091958
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.00941 | 3,973.540344 | 9.791303 |
[
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17,
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] | [
1,
1,
1
] | alex<agm003350830> | Rb3Cr2Cl7 | Cmmm | Cl-Cr-Rb | 12 | # generated using pymatgen
data_Rb3Cr2Cl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98396320
_cell_length_b 5.06280558
_cell_length_c 13.43860911
_cell_angle_alpha 100.85755293
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.034414 | null | null | 0.024009 | 3,840.245127 | 19.062286 |
[
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9.... | [
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17,
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17,
17,
17,
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] | [
1,
1,
1
] | alex<agm002143250> | Rb2CrCl6 | Fm-3m | Cl-Cr-Rb | 9 | # generated using pymatgen
data_Rb2CrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16603114
_cell_length_b 7.16603114
_cell_length_c 7.16603114
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.007656 | 3,575.97999 | 10.369711 |
[
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... | [
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37,
24,
17,
17,
17,
17,
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17
] | [
1,
1,
1
] | alex<agm002332369> | Rb2CrCl6 | P-3m1 | Cl-Cr-Rb | 9 | # generated using pymatgen
data_Rb2CrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03248325
_cell_length_b 7.03217916
_cell_length_c 7.03217916
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.023544 | null | null | 0.007792 | 3,575.97999 | 8.760695 |
[
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37,
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24,
17,
17,
17,
17,
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] | [
1,
1,
1
] | alex<agm003471145> | Rb2CrCl5 | I4mm | Cl-Cr-Rb | 8 | # generated using pymatgen
data_Rb2CrCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04685779
_cell_length_b 7.04685779
_cell_length_c 7.04685779
_cell_angle_alpha 97.40061608
_cell_angle_beta 115.82327974
_cell_angle_gamma 115.82327974
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.019 | null | null | 0.011507 | 3,759.88885 | 8.354617 |
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] | [
1,
1,
1
] | alex<agm003741370> | RbCrCl4 | C2/c | Cl-Cr-Rb | 12 | # generated using pymatgen
data_RbCrCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37663404
_cell_length_b 6.40938173
_cell_length_c 8.94634693
_cell_angle_alpha 108.78690695
_cell_angle_beta 110.73003426
_cell_angle_gamma 90.00573972
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.068528 | null | null | 0.018614 | 3,361.223829 | 8.132705 |
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] | [
70,
14,
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28,
28
] | [
1,
1,
1
] | mp-5916 | Yb(SiNi)2 | I4/mmm | Ni-Si-Yb | 5 | # generated using pymatgen
data_Yb(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98951505
_cell_length_b 3.98951505
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_cell_angle_alpha 111.34499129
_cell_angle_beta 111.34499129
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | null | 2,217.772877 | 113.41925 |
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28,
28,
28,
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] | [
1,
1,
1
] | alex<agm002316109> | Yb(SiNi)2 | P4/nmm | Ni-Si-Yb | 10 | # generated using pymatgen
data_Yb(SiNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90503459
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_chemical_formula_structural... | 0.006806 | null | null | 0.000434 | 2,217.772877 | 126.487312 |
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70,
70,
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28,
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28,
28
] | [
1,
1,
1
] | alex<agm002317463> | YbSiNi2 | Pmmn | Ni-Si-Yb | 8 | # generated using pymatgen
data_YbSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92677056
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70,
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28,
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1,
1,
1
] | alex<agm002187801> | YbSiNi2 | P6_3/mmc | Ni-Si-Yb | 8 | # generated using pymatgen
data_YbSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98411645
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_chemical_formula_structural ... | 0.000115 | null | null | 0 | 2,325.152592 | 107.048492 |
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45,
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] | [
1,
1,
1
] | mp-17045 | Hf3Rh5 | Pbam | Hf-Rh | 16 | # generated using pymatgen
data_Hf3Rh5
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_cell_length_a 4.30274000
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_chemical_formula_structural ... | 0 | 0 | 194.000994 | 0.000081 | 5,246.147729 | 185.454483 |
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] | [
1,
1,
1
] | alex<agm002242083> | Yb2SiNi2 | C2/c | Ni-Si-Yb | 10 | # generated using pymatgen
data_Yb2SiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24096555
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_chemical_formula_structural ... | 0 | null | null | 0 | 2,597.920303 | 76.073631 |
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28
] | [
1,
1,
1
] | alex<agm002355889> | Yb2SiNi2 | Immm | Ni-Si-Yb | 5 | # generated using pymatgen
data_Yb2SiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95578985
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28,
28,
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28
] | [
1,
1,
1
] | alex<agm002241230> | Yb3(SiNi)4 | I-43m | Ni-Si-Yb | 11 | # generated using pymatgen
data_Yb3(SiNi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16944975
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28,
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] | [
1,
1,
1
] | alex<agm002186991> | Yb3(SiNi)4 | Immm | Ni-Si-Yb | 11 | # generated using pymatgen
data_Yb3(SiNi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99003459
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14,
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14,
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14,
14,
28,
28
] | [
1,
1,
1
] | alex<agm002319624> | Yb2Si3Ni | Fmmm | Ni-Si-Yb | 12 | # generated using pymatgen
data_Yb2Si3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81332740
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14,
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28,
28,
28
] | [
1,
1,
1
] | alex<agm002240397> | YbSi2Ni3 | P6/mmm | Ni-Si-Yb | 6 | # generated using pymatgen
data_YbSi2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58231850
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_symmetry_Int_Tables_number 1
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28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002186817> | YbSi3Ni2 | I4/mmm | Ni-Si-Yb | 12 | # generated using pymatgen
data_YbSi3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94946540
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_chemical_formula_structural... | 0.036664 | null | null | 0.00001 | 2,126.491093 | 112.983116 |
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79,
79,
79
] | [
1,
1,
1
] | alex<agm003396282> | Ba2SbAu2 | C2/m | Au-Ba-Sb | 10 | # generated using pymatgen
data_Ba2SbAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77594253
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79,
79,
79
] | [
1,
1,
1
] | alex<agm003593886> | Ba(SbAu)4 | P4_2/n | Au-Ba-Sb | 18 | # generated using pymatgen
data_Ba(SbAu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85425211
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.073379 | null | null | 0 | 1,954.106608 | 53.669216 |
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79,
79,
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] | [
1,
1,
1
] | alex<agm003511090> | Ba2SbAu7 | P-4m2 | Au-Ba-Sb | 10 | # generated using pymatgen
data_Ba2SbAu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58022447
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.069149 | null | null | 0.000395 | 1,365.751195 | 59.553047 |
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] | [
1,
1,
1
] | alex<agm002235469> | HfRh8 | I4/mmm | Hf-Rh | 9 | # generated using pymatgen
data_HfRh8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89359236
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_symmetry_Int_Tables_number 1
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79,
79,
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] | [
1,
1,
1
] | alex<agm002313062> | Ba(Sb2Au3)2 | P-6 | Au-Ba-Sb | 11 | # generated using pymatgen
data_Ba(Sb2Au3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68782614
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_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.054514 | null | null | -0.000093 | 1,746.011602 | 66.816917 |
[
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47,
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34,
34,
34,
34
] | [
1,
1,
1
] | mp-569790 | BaAg2GeSe4 | I222 | Ag-Ba-Ge-Se | 8 | # generated using pymatgen
data_BaAg2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65586609
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_symmetry_Int_Tables_number 1
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47,
47,
32,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002152735> | BaAg2GeSe4 | I-42m | Ag-Ba-Ge-Se | 8 | # generated using pymatgen
data_BaAg2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65853604
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_chemical_formula_structu... | 0.016969 | null | null | 0 | 1,828.611865 | 41.41473 |
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55,
58,
58,
80,
80,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-574472 | CsCeHgSe3 | Cmcm | Ce-Cs-Hg-Se | 12 | # generated using pymatgen
data_CsCeHgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46575600
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0.004809 | 3,242.394128 | 21.531219 |
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80,
80,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm005025705> | CsCeHgSe3 | P2_1/m | Ce-Cs-Hg-Se | 12 | # generated using pymatgen
data_CsCeHgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32749230
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_chemical_formula_structur... | 0.02029 | null | null | 0.002054 | 3,242.394128 | 21.943851 |
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80,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004638915> | Cs3Ce2HgSe6 | C2/m | Ce-Cs-Hg-Se | 12 | # generated using pymatgen
data_Cs3Ce2HgSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42896844
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_chemical_formula_structur... | 0.032371 | null | null | 0.00233 | 3,534.320657 | 23.180206 |
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-569126 | AgBi(PSe3)2 | R-3 | Ag-Bi-P-Se | 20 | # generated using pymatgen
data_AgBi(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75335974
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 1.2778 | null | null | 3,074.254209 | 8.684398 |
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8,
8,
8,
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8,
8,
8,
8
] | [
1,
1,
1
] | mp-6036 | CaCu3(RuO3)4 | Im-3 | Ca-Cu-O-Ru | 20 | # generated using pymatgen
data_CaCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49460336
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_symmetry_Int_Tables_number 1
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6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004973275> | NaMg(CO3)2 | R-3 | C-Mg-Na-O | 10 | # generated using pymatgen
data_NaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86111472
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_symmetry_Int_Tables_number 1
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8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004707798> | NaMg3(CO3)4 | R32 | C-Mg-Na-O | 20 | # generated using pymatgen
data_NaMg3(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15312218
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_cell_angle_gamma 102.56134268
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.016969 | null | null | 0.00469 | 500 | 72.419739 |
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] | [
72,
72,
72,
45
] | [
1,
1,
1
] | alex<agm003296327> | Hf3Rh | P4/mmm | Hf-Rh | 4 | # generated using pymatgen
data_Hf3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27511760
_cell_length_b 3.27511760
_cell_length_c 7.34339394
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.023614 | null | null | 0.000263 | 3,470.474666 | 154.743484 |
[
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] | [
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19,
50,
80,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-568968 | K2SnHgSe4 | I-42m | Hg-K-Se-Sn | 8 | # generated using pymatgen
data_K2SnHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83149703
_cell_length_b 6.83149703
_cell_length_c 6.83149703
_cell_angle_alpha 105.84137455
_cell_angle_beta 105.84137455
_cell_angle_gamma 117.00382430
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 1.4785 | null | 0 | 2,768.505808 | 17.943846 |
[
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50,
80,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002282234> | K2SnHgSe4 | C2 | Hg-K-Se-Sn | 8 | # generated using pymatgen
data_K2SnHgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92931209
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.006967 | null | null | -0.000005 | 2,768.505808 | 15.887324 |
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50,
80,
80,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004773987> | KSn(HgSe2)2 | I-42m | Hg-K-Se-Sn | 8 | # generated using pymatgen
data_KSn(HgSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93556463
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_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.055908 | null | null | -0.000007 | 2,646.459608 | 25.088667 |
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1.5560245... | [
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69,
69,
69,
25,
25,
25,
31,
31,
14
] | [
1,
1,
1
] | mp-570450 | Tm3Mn3Ga2Si | P-62m | Ga-Mn-Si-Tm | 9 | # generated using pymatgen
data_Tm3Mn3Ga2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86240600
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.098086 | 0 | null | 0.041656 | 2,574.975825 | 91.929108 |
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29,
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] | [
1,
1,
1
] | mp-581733 | Zr4CuP | P4/mcc | Cu-P-Zr | 12 | # generated using pymatgen
data_Zr4CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32666354
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061417 | 0 | 119.850352 | null | 2,616.398665 | 120.134773 |
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1,
1
] | alex<agm002232960> | ZrCuP | P6_3/mmc | Cu-P-Zr | 6 | # generated using pymatgen
data_ZrCuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81296742
_cell_length_b 3.81296742
_cell_length_c 7.31538785
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091661 | null | null | 0.000076 | 2,640.560205 | 136.556702 |
[
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] | [
40,
40,
29,
29,
15,
15
] | [
1,
1,
1
] | alex<agm002122276> | ZrCuP | P4/nmm | Cu-P-Zr | 6 | # generated using pymatgen
data_ZrCuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66302991
_cell_length_b 3.66302991
_cell_length_c 6.75022760
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0.091536 | null | null | 0 | 2,640.560205 | 155.034195 |
[
0,
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0,
3.8315883199999994
] | [
40,
29,
15
] | [
1,
1,
1
] | alex<agm002305472> | ZrCuP | P-6m2 | Cu-P-Zr | 3 | # generated using pymatgen
data_ZrCuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61947539
_cell_length_b 3.83158832
_cell_length_c 3.83158832
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076507 | null | null | -0 | 2,640.560205 | 137.722885 |
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0,
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] | [
40,
40,
29,
29,
15,
15
] | [
1,
1,
1
] | alex<agm002122275> | ZrCuP | I4/mmm | Cu-P-Zr | 6 | # generated using pymatgen
data_ZrCuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69239653
_cell_length_b 3.69239653
_cell_length_c 7.19472121
_cell_angle_alpha 104.86868365
_cell_angle_beta 104.86868365
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061648 | null | null | 0.000015 | 2,640.560205 | 153.46022 |
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... | [
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] | [
40,
40,
29,
29,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm002177741> | ZrCuP2 | P4/nmm | Cu-P-Zr | 8 | # generated using pymatgen
data_ZrCuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61197672
_cell_length_b 3.61197672
_cell_length_c 9.33517343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.02245 | null | null | 0 | 2,992.06894 | 139.892715 |
[
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0,
0,
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] | [
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-1039204 | MgCd2 | C2/m | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19847000
_cell_length_b 6.11866085
_cell_length_c 7.43515281
_cell_angle_alpha 107.30748050
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.15137458
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.051807 | 0 | null | -0.000155 | 1,221.951454 | 43.316639 |
[
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] | [
72,
72,
72,
72,
72,
72,
45,
45
] | [
1,
1,
1
] | alex<agm002235579> | Hf3Rh | Cmcm | Hf-Rh | 8 | # generated using pymatgen
data_Hf3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25167603
_cell_length_b 5.74229829
_cell_length_c 9.04579360
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.44732160
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.041733 | null | null | 0.000001 | 3,470.474666 | 149.454758 |
[
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3.1647338483261898,
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0.91902... | [
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0,
7.54966799
] | [
40,
40,
40,
40,
29,
29,
15,
15
] | [
1,
1,
1
] | alex<agm002178408> | Zr2CuP | P2_1/m | Cu-P-Zr | 8 | # generated using pymatgen
data_Zr2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67610118
_cell_length_b 5.30079650
_cell_length_c 7.54966799
_cell_angle_alpha 110.43994032
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010315 | null | null | -0.000001 | 2,627.201018 | 138.952347 |
[
1.8454628049999997,
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0.9555778282686844,
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1.935978691125295,
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] | [
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0,
0,
5.35887147
] | [
40,
40,
29,
15
] | [
1,
1,
1
] | alex<agm003192167> | Zr2CuP | Amm2 | Cu-P-Zr | 4 | # generated using pymatgen
data_Zr2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69092561
_cell_length_b 3.73654843
_cell_length_c 5.35887147
_cell_angle_alpha 110.40366650
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.020144 | null | null | 0.000009 | 2,627.201018 | 139.328934 |
[
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4.1300180157167,
2.3844670131320385,
3.92685483,
4.366151148951316e-16,
1.568383313735918... | [
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0,
6.337317339999999
] | [
40,
40,
40,
29,
29,
29,
29,
15,
15
] | [
1,
1,
1
] | alex<agm003268440> | Zr3(Cu2P)2 | P-62m | Cu-P-Zr | 9 | # generated using pymatgen
data_Zr3(Cu2P)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92685483
_cell_length_b 6.33731734
_cell_length_c 6.33731734
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.028152 | null | null | 0.000001 | 2,388.51671 | 151.692551 |
[
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1.205696995650605,
3.855343672690228,
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2.4113939913012103,
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] | [
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0,
11.34979239
] | [
57,
57,
28,
28,
35,
35
] | [
1,
1,
1
] | alex<agm002348578> | LaNiBr | P-3m1 | Br-La-Ni | 6 | # generated using pymatgen
data_LaNiBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17665691
_cell_length_b 4.17665691
_cell_length_c 11.34979239
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 3,855.760688 | 27.5788 |
[
0,
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0.001588870098229713,
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2.3492577424511776,
8.5315480699... | [
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] | [
57,
57,
57,
57,
28,
28,
28,
28,
35,
35
] | [
1,
1,
1
] | alex<agm002294745> | La2Ni2Br | P6_3/mmc | Br-La-Ni | 10 | # generated using pymatgen
data_La2Ni2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06903377
_cell_length_b 4.06903377
_cell_length_c 17.06627388
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | -0.000831 | 3,343.771618 | 45.176128 |
[
1.81153675,
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3.1059728263467004,
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1.8542671827771777,
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-1.4... | [
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0,
7.41677819
] | [
11,
3,
3,
3,
3,
3,
7,
7
] | [
1,
1,
1
] | mp-569525 | NaLi5N2 | Pm | Li-N-Na | 8 | # generated using pymatgen
data_NaLi5N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62307350
_cell_length_b 3.84687543
_cell_length_c 7.41677819
_cell_angle_alpha 101.28621958
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078496 | 0.3542 | null | null | 1,998.206076 | 40.312229 |
[
2.3579150668414934,
4.8526091475,
1.105661209256805,
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2.8240651813959388,
2.6268256414378333,
3.166994374718056,
6.059137946395939,
4.166243108799532,
0.69441... | [
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6.47014553,
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] | [
11,
11,
3,
3,
3,
3,
3,
3,
3,
3,
7,
7
] | [
1,
1,
1
] | alex<agm003747186> | NaLi4N | Cmcm | Li-N-Na | 12 | # generated using pymatgen
data_NaLi4N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99405407
_cell_length_b 6.47014553
_cell_length_c 7.81385027
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.80767634
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083946 | null | null | 0.000039 | 2,086.257807 | 29.251123 |
[
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0,
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] | [
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6.0317,
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0,
6.0317
] | [
58,
58,
58,
31,
35,
35,
35
] | [
1,
1,
1
] | mp-569898 | Ce3GaBr3 | Pm-3m | Br-Ce-Ga | 7 | # generated using pymatgen
data_Ce3GaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03170000
_cell_length_b 6.03170000
_cell_length_c 6.03170000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038281 | 0 | null | 0.015287 | 4,233.539696 | 48.906311 |
[
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2.0500672167605067,
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6.59930690872365,
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2.0185285351614257,
0,
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0.5643... | [
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8.649374125484156,
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] | [
58,
58,
58,
58,
31,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003655706> | Ce4GaBr5 | C2/m | Br-Ce-Ga | 10 | # generated using pymatgen
data_Ce4GaBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13867884
_cell_length_b 8.81757718
_cell_length_c 9.39586252
_cell_angle_alpha 100.93048750
_cell_angle_beta 102.72309634
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.045456 | null | null | 0.015435 | 4,493.122898 | 17.631819 |
[
0,
0,
0,
1.5427405,
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] | [
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0,
0,
3.085481
] | [
22,
44
] | [
1,
1,
1
] | mp-592 | TiRu | Pm-3m | Ru-Ti | 2 | # generated using pymatgen
data_TiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08548100
_cell_length_b 3.08548100
_cell_length_c 3.08548100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | 0 | 0 | 212.025565 | 0 | 5,943.098088 | 211.090332 |
[
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] | [
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0,
5.755538182635618
] | [
72,
72,
72,
45
] | [
1,
1,
1
] | alex<agm001283251> | Hf3Rh | Imm2 | Hf-Rh | 4 | # generated using pymatgen
data_Hf3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22139427
_cell_length_b 5.21916796
_cell_length_c 5.75553818
_cell_angle_alpha 116.96229109
_cell_angle_beta 106.25135382
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097013 | null | null | 0.0003 | 3,470.474666 | 137.92308 |
[
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22,
22,
22,
22,
22,
44
] | [
1,
1,
1
] | alex<agm003299288> | Ti5Ru | P4/mmm | Ru-Ti | 6 | # generated using pymatgen
data_Ti5Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05053334
_cell_length_b 3.05053334
_cell_length_c 10.56056995
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.049309 | null | null | 0.000008 | 3,500.230608 | 140.47876 |
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0,
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22,
22,
22,
22,
22,
44
] | [
1,
1,
1
] | alex<agm001192559> | Ti5Ru | Cmmm | Ru-Ti | 6 | # generated using pymatgen
data_Ti5Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09228194
_cell_length_b 4.59044973
_cell_length_c 7.04113342
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080506 | null | null | 0.015357 | 3,500.230608 | 137.55101 |
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76,
76,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142892> | OsCl3 | C2/m | Cl-Os | 8 | # generated using pymatgen
data_OsCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73930585
_cell_length_b 5.73930585
_cell_length_c 6.77929220
_cell_angle_alpha 98.70554840
_cell_angle_beta 98.70554840
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.054952 | null | null | -0.000031 | 6,374.58402 | 7.43261 |
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70,
70,
70,
12,
12,
12,
50,
50,
50
] | [
1,
1,
1
] | mp-569745 | YbMgSn | P-62m | Mg-Sn-Yb | 9 | # generated using pymatgen
data_YbMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71013800
_cell_length_b 7.66366792
_cell_length_c 7.66366792
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0 | 2,336.658177 | 40.20396 |
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3.5422907474999996,
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70,
70,
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70,
12,
12,
12,
12,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002161365> | YbMgSn | Pnma | Mg-Sn-Yb | 12 | # generated using pymatgen
data_YbMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72305433
_cell_length_b 7.82758765
_cell_length_c 8.73341360
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038769 | null | null | -0.000003 | 2,336.658177 | 39.940456 |
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70,
70,
12,
12,
50,
50
] | [
1,
1,
1
] | alex<agm002286218> | YbMgSn | P4/nmm | Mg-Sn-Yb | 6 | # generated using pymatgen
data_YbMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60822767
_cell_length_b 4.60822767
_cell_length_c 7.70790895
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066401 | null | null | 0 | 2,336.658177 | 38.066143 |
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] | [
70,
70,
12,
12,
50,
50
] | [
1,
1,
1
] | alex<agm002375971> | YbMgSn | P6_3/mmc | Mg-Sn-Yb | 6 | # generated using pymatgen
data_YbMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93388447
_cell_length_b 4.93388447
_cell_length_c 7.38827242
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083124 | null | null | 0 | 2,336.658177 | 37.532982 |
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-571418 | RbYbBr3 | Pnma | Br-Rb-Yb | 20 | # generated using pymatgen
data_RbYbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81896900
_cell_length_b 8.09213800
_cell_length_c 11.28297200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.4851 | null | 0.000001 | 5,425.805237 | 5.054859 |
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2.847751711361828,
2.8432984526679266,
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0,
5.69385576
] | [
37,
70,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002139068> | RbYbBr3 | P4mm | Br-Rb-Yb | 5 | # generated using pymatgen
data_RbYbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69274648
_cell_length_b 5.69385576
_cell_length_c 5.69385576
_cell_angle_alpha 90.01676058
_cell_angle_beta 90.02011978
_cell_angle_gamma 89.97988022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019243 | null | null | -0 | 5,425.805237 | 8.275095 |
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10.1... | [
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6.552453017225985,
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] | [
37,
37,
70,
70,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002201512> | RbYbBr3 | R-3c | Br-Rb-Yb | 10 | # generated using pymatgen
data_RbYbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95961525
_cell_length_b 7.95961525
_cell_length_c 7.95961525
_cell_angle_alpha 60.65704665
_cell_angle_beta 60.65704665
_cell_angle_gamma 60.65704665
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.006884 | null | null | 0.000029 | 5,425.805237 | 11.118546 |
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4.53006676030... | [
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72,
72,
72,
72,
72,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003291450> | Hf7Rh3 | P6_3mc | Hf-Rh | 20 | # generated using pymatgen
data_Hf7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73658018
_cell_length_b 9.06013343
_cell_length_c 9.06013343
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055596 | null | null | 0.000374 | 3,669.905237 | 141.654877 |
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2.6422010459088146e-16,
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] | [
37,
37,
70,
70,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002201513> | RbYbBr3 | Cmcm | Br-Rb-Yb | 10 | # generated using pymatgen
data_RbYbBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31504177
_cell_length_b 7.66199398
_cell_length_c 10.97047961
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.35496795
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.00573 | null | null | -0 | 5,425.805237 | 10.985744 |
[
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3.6771443257655556,
2.703491589813947,
4.9616686125533654e-... | [
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] | [
37,
37,
70,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002201596> | Rb2YbBr4 | I4/mmm | Br-Rb-Yb | 7 | # generated using pymatgen
data_Rb2YbBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65739157
_cell_length_b 5.65739157
_cell_length_c 9.61423217
_cell_angle_alpha 107.11074859
_cell_angle_beta 107.11074859
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.013554 | null | null | 0 | 5,677.268971 | 8.562164 |
[
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9.600334724012587... | [
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-573358 | CsBSe3 | P2_1/c | B-Cs-Se | 20 | # generated using pymatgen
data_CsBSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29309898
_cell_length_b 7.81206426
_cell_length_c 13.10600333
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.70344825
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.7167 | null | null | 3,334.573155 | 9.714382 |
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2.013922763190504,
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55,
5,
5,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002138292> | CsBSe3 | Cc | B-Cs-Se | 10 | # generated using pymatgen
data_CsBSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27652221
_cell_length_b 7.71400448
_cell_length_c 7.71400448
_cell_angle_alpha 116.71063899
_cell_angle_beta 100.43097914
_cell_angle_gamma 100.43097914
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.003248 | null | null | -0 | 3,334.573155 | 12.762194 |
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5.446945976374... | [
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34
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1,
1,
1
] | alex<agm003705585> | CsBSe3 | Cc | B-Cs-Se | 10 | # generated using pymatgen
data_CsBSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36677764
_cell_length_b 7.36677764
_cell_length_c 7.62876751
_cell_angle_alpha 93.73589807
_cell_angle_beta 93.73589807
_cell_angle_gamma 117.28979499
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075402 | null | null | 0.000029 | 3,334.573155 | 8.666997 |
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34,
34
] | [
1,
1,
1
] | alex<agm003040099> | CsBSe2 | Pna2_1 | B-Cs-Se | 16 | # generated using pymatgen
data_CsBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83962377
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_chemical_formula_structural ... | 0.046659 | null | null | 0 | 3,710.104347 | 7.729874 |
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34,
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34
] | [
1,
1,
1
] | alex<agm003040082> | CsBSe2 | Cmc2_1 | B-Cs-Se | 8 | # generated using pymatgen
data_CsBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97278785
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34,
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34,
34
] | [
1,
1,
1
] | alex<agm003040083> | CsBSe2 | P4/mbm | B-Cs-Se | 8 | # generated using pymatgen
data_CsBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98505108
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_chemical_formula_structural ... | 0.073084 | null | null | 0 | 3,710.104347 | 6.929072 |
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] | [
1,
1,
1
] | alex<agm003040087> | CsBSe2 | P-1 | B-Cs-Se | 8 | # generated using pymatgen
data_CsBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17783066
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08046 | null | null | -0 | 3,710.104347 | 6.161349 |
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34,
34
] | [
1,
1,
1
] | alex<agm002755541> | CsBSe2 | R-3m | B-Cs-Se | 4 | # generated using pymatgen
data_CsBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13662230
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45,
45,
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45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002308805> | HfRh7 | Fm-3m | Hf-Rh | 8 | # generated using pymatgen
data_HfRh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51316660
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_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0 | null | null | 0.000001 | 6,927.664176 | 234.337128 |
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34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003040095> | CsBSe2 | Cmcm | B-Cs-Se | 8 | # generated using pymatgen
data_CsBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26387476
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.086399 | null | null | 0 | 3,710.104347 | 7.135224 |
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34,
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34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003040092> | CsBSe2 | P2_1/c | B-Cs-Se | 16 | # generated using pymatgen
data_CsBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98092066
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34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003040094> | CsBSe2 | C2/c | B-Cs-Se | 8 | # generated using pymatgen
data_CsBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62986337
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] | [
1,
1,
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] | alex<agm003040075> | CsBSe2 | Immm | B-Cs-Se | 4 | # generated using pymatgen
data_CsBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17516213
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26,
26,
83,
83,
83,
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] | [
1,
1,
1
] | mp-570271 | Ti4FeBi2 | I4/mcm | Bi-Fe-Ti | 14 | # generated using pymatgen
data_Ti4FeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96099640
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_cell_angle_beta 71.57655150
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 4,347.528191 | 91.258583 |
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22,
22,
22,
26,
83,
83
] | [
1,
1,
1
] | alex<agm003501005> | Ti6FeBi2 | Amm2 | Bi-Fe-Ti | 9 | # generated using pymatgen
data_Ti6FeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55786258
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_symmetry_Int_Tables_number 1
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22,
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26,
83,
83
] | [
1,
1,
1
] | alex<agm002245109> | Ti6FeBi2 | P-62m | Bi-Fe-Ti | 9 | # generated using pymatgen
data_Ti6FeBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46125941
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.0537 | null | null | 0.00002 | 4,001.891965 | 110.054276 |
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67,
26,
26,
5,
5
] | [
1,
1,
1
] | mp-571500 | Ho(FeB)2 | I4/mmm | B-Fe-Ho | 5 | # generated using pymatgen
data_Ho(FeB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60281800
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.002376 | 0 | null | 0.020378 | 2,383.612064 | 148.842636 |
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26,
26,
26,
26,
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5
] | [
1,
1,
1
] | alex<agm003461713> | Ho(Fe2B)2 | Cmmm | B-Fe-Ho | 7 | # generated using pymatgen
data_Ho(Fe2B)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51703355
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.082438 | null | null | 0.000278 | 2,115.617505 | 193.637802 |
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26,
26,
26,
5,
5,
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5,
5
] | [
1,
1,
1
] | alex<agm003410327> | HoFe2B3 | Cmcm | B-Fe-Ho | 12 | # generated using pymatgen
data_HoFe2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03579782
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.060797 | null | null | 0.000107 | 2,370.192923 | 189.885895 |
[
1.211437557301949,
1.2662856258542656,
5.758881480559037,
1.893000791645089,
1.9787067668015632,
0.9367079790175472,
0.5938450921606726,
0.6207315769482084,
2.8229961838475597,
2.5105932567863665,
2.6242608157076206,
3.8725932757290242,
0,
0,
0
] | [
3.2481741978208323,
0,
-0.6832855019990279,
-0.14373584887379354,
3.244992392655829,
-0.6832854996159341,
0,
0,
8.062160461191546
] | [
72,
72,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002235372> | Hf2Rh3 | I4/mmm | Hf-Rh | 5 | # generated using pymatgen
data_Hf2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31926418
_cell_length_b 3.31926418
_cell_length_c 8.06216046
_cell_angle_alpha 101.87952579
_cell_angle_beta 101.87952579
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099091 | null | null | -0.000159 | 5,104.247957 | 182.535187 |
[
0,
0,
0,
0.5702070376098826,
2.6215669504736816,
3.779085074057554,
2.6623024483345854,
2.7561469774044522,
2.474700037069217,
1.6013581279969302,
2.486986923542911,
6.018507087524665,
2.0259159503429194,
4.438921365272487,
4.600382706866189,
2.2377446259885967,
0.8042125356748763,
... | [
3.1232465011117507,
0,
0.9350369764787736,
1.1404140752197651,
5.243133900947363,
1.8744575781151085,
0,
0,
5.68371257
] | [
67,
26,
26,
26,
26,
26,
5,
5
] | [
1,
1,
1
] | alex<agm003475749> | HoFe5B2 | Immm | B-Fe-Ho | 8 | # generated using pymatgen
data_HoFe5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26020902
_cell_length_b 5.68371257
_cell_length_c 5.68371257
_cell_angle_alpha 70.74369242
_cell_angle_beta 73.33336103
_cell_angle_gamma 73.33336103
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.014524 | null | null | 0.100068 | 2,029.817579 | 165.230988 |
[
0,
0,
3.519732205,
0,
0,
0,
-1.2547878203150728e-15,
2.913779490732003,
7.039464410000001,
2.5234070599999994,
1.4568897453660017,
1.056106802834463e-15,
-1.7763568394002505e-15,
4.3706692360980055,
5.0252730879579595,
-1.2617035300000008,
2.1853346180490028,
5.025273087957959,
1... | [
5.04681412,
0,
1.4296460853029527e-15,
-2.5234070600000016,
4.3706692360980055,
3.090282378974833e-16,
0,
0,
7.03946441
] | [
67,
67,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5
] | [
1,
1,
1
] | alex<agm002200420> | HoFe4B | P6/mmm | B-Fe-Ho | 12 | # generated using pymatgen
data_HoFe4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04681412
_cell_length_b 5.04681412
_cell_length_c 7.03946441
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.098119 | 2,118.749236 | 151.498886 |
[
4.475046045746945,
2.7920239892124314,
2.697787151986917,
2.4773245006152727,
1.5456264279906533,
8.446160401527942,
3.476185273181109,
2.1688252086015423,
5.57197377675743,
0.46740988801939054,
0.29162149546718447,
2.5033314820753074,
1.5412926257606945,
2.4857110886647007,
3.3522719595... | [
4.829336045021587,
0,
1.6783302867574306,
2.1230345013406313,
4.3376504172030845,
1.67833028675743,
0,
0,
7.78728698
] | [
67,
67,
67,
26,
26,
26,
26,
26,
26,
26,
5,
5
] | [
1,
1,
1
] | alex<agm002255609> | Ho3Fe7B2 | R-3m | B-Fe-Ho | 12 | # generated using pymatgen
data_Ho3Fe7B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11265872
_cell_length_b 5.11265872
_cell_length_c 7.78728698
_cell_angle_alpha 70.83622087
_cell_angle_beta 70.83622087
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.067557 | 2,341.355132 | 130.148743 |
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