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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
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1,
1,
1
] | alex<agm003610264> | PrNiI | R-3m | I-Ni-Pr | 6 | # generated using pymatgen
data_PrNiI
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1,
1,
1
] | alex<agm002295709> | PrNiI | P-3m1 | I-Ni-Pr | 6 | # generated using pymatgen
data_PrNiI
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_cell_length_a 4.13512380
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1,
1,
1
] | alex<agm005116803> | Pr2NiI | R3m | I-Ni-Pr | 4 | # generated using pymatgen
data_Pr2NiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17016135
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1,
1,
1
] | alex<agm001951362> | Pr2NiI | R-3m | I-Ni-Pr | 4 | # generated using pymatgen
data_Pr2NiI
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_cell_length_a 4.17615630
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_chemical_formula_structural ... | 0.023329 | null | null | 0.001005 | 3,360.643402 | 37.23291 |
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2.971502452698... | [
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71,
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6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-568116 | Lu2(CN2)3 | R32 | C-Lu-N | 11 | # generated using pymatgen
data_Lu2(CN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15696614
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_chemical_formula_structural... | 0.042582 | 3.7119 | null | null | 2,435.779159 | 74.49749 |
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25,
31,
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] | [
1,
1,
1
] | alex<agm002382895> | Lu3MnGa3Si2 | P-62m | Ga-Lu-Mn-Si | 9 | # generated using pymatgen
data_Lu3MnGa3Si2
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_cell_length_a 4.08615942
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_chemical_formula_structu... | 0.083252 | null | null | 0.009553 | 2,578.949033 | 92.682014 |
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9,
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9,
9
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1,
1,
1
] | mp-561423 | ZrTlCdF7 | Cmcm | Cd-F-Tl-Zr | 20 | # generated using pymatgen
data_ZrTlCdF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64345595
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12,
12,
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48,
28,
28
] | [
1,
1,
1
] | alex<agm003436716> | Mg3CdNi2 | P4/mmm | Cd-Mg-Ni | 6 | # generated using pymatgen
data_Mg3CdNi2
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_cell_length_a 3.10707177
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_chemical_formula_structural... | 0.0682 | null | null | 0.000022 | 1,184.859048 | 60.225182 |
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11,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-555552 | KNaSO4 | P-3m1 | K-Na-O-S | 14 | # generated using pymatgen
data_KNaSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69256405
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033847 | 5.0709 | null | null | 2,257.761199 | 34.271763 |
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11,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-558632 | KNaSO4 | P3m1 | K-Na-O-S | 14 | # generated using pymatgen
data_KNaSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68259180
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_chemical_formula_structural ... | 0.014575 | 4.9724 | null | null | 2,257.761199 | 34.441097 |
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11,
16,
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8,
8,
8,
8,
8,
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] | [
1,
1,
1
] | alex<agm002175021> | K3Na(SO3)2 | P-3m1 | K-Na-O-S | 12 | # generated using pymatgen
data_K3Na(SO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82677305
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_symmetry_Int_Tables_number 1
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70,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-561808 | YbBi2ClO4 | P4/mmm | Bi-Cl-O-Yb | 8 | # generated using pymatgen
data_YbBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88302290
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.078095 | 0 | null | null | 4,532.349561 | 70.038467 |
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83,
17,
17,
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8,
8,
8
] | [
1,
1,
1
] | alex<agm002297640> | YbBiClO2 | P2_1/m | Bi-Cl-O-Yb | 10 | # generated using pymatgen
data_YbBiClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56602292
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.015186 | null | null | -0.000001 | 4,137.041846 | 41.090111 |
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] | [
1,
1,
1
] | alex<agm004885571> | KHoBe2F8 | C2/m | Be-F-Ho-K | 12 | # generated using pymatgen
data_KHoBe2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08276229
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_chemical_formula_structural ... | 0.040038 | null | null | -0 | 2,921.798294 | 12.047795 |
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62,
22,
22,
17,
17,
8,
8,
8,
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8,
8
] | [
1,
1,
1
] | mp-555184 | SmTiClO3 | C2/m | Cl-O-Sm-Ti | 12 | # generated using pymatgen
data_SmTiClO3
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_cell_length_a 3.97446000
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_chemical_formula_structural... | 0.061276 | 2.9506 | null | 0.000001 | 2,200.673677 | 90.303177 |
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1,
1
] | mp-555741 | RbAu(SO4)2 | P-1 | Au-O-Rb-S | 12 | # generated using pymatgen
data_RbAu(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33348308
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_cell_length_c 9.04617245
_cell_angle_alpha 79.23615400
_cell_angle_beta 88.98877994
_cell_angle_gamma 76.10709962
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 1.7149 | null | null | 1,765.639182 | 18.271442 |
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1,
1,
1
] | alex<agm002175994> | RbAu(SO4)2 | C2/m | Au-O-Rb-S | 12 | # generated using pymatgen
data_RbAu(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12761329
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_chemical_formula_structura... | 0.010387 | null | null | 0 | 1,765.639182 | 19.966953 |
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1,
1,
1
] | alex<agm004934524> | Rb6Au2SO | Pmmn | Au-O-Rb-S | 20 | # generated using pymatgen
data_Rb6Au2SO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18084465
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_chemical_formula_structural... | 0.058058 | null | null | 0 | 3,677.02418 | 10.268287 |
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] | [
1,
1,
1
] | alex<agm002287710> | MgCdNi4 | F-43m | Cd-Mg-Ni | 6 | # generated using pymatgen
data_MgCdNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86633142
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_chemical_formula_structural ... | 0.019918 | null | null | 0.01513 | 1,374.055155 | 126.766342 |
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8,
8,
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8
] | [
1,
1,
1
] | mp-561495 | Cs4CuSi2O7 | P-1 | Cs-Cu-O-Si | 14 | # generated using pymatgen
data_Cs4CuSi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61807900
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1,
1,
1
] | alex<agm004497899> | Cs2NaV3F12 | R-3m | Cs-F-Na-V | 18 | # generated using pymatgen
data_Cs2NaV3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62302375
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.019144 | 3,685.652194 | 33.13995 |
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1,
1,
1
] | alex<agm005072150> | CsNaVF6 | P312 | Cs-F-Na-V | 9 | # generated using pymatgen
data_CsNaVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74069271
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.005583 | 3,594.191949 | 22.202038 |
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] | [
1,
1,
1
] | alex<agm004677242> | Cs3NaV2F9 | P-3m1 | Cs-F-Na-V | 15 | # generated using pymatgen
data_Cs3NaV2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20664372
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_chemical_formula_structura... | 0.046426 | null | null | 0.019686 | 4,328.797794 | 35.169765 |
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9,
9,
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9
] | [
1,
1,
1
] | alex<agm004957338> | CsNa2VF6 | P2_1/c | Cs-F-Na-V | 20 | # generated using pymatgen
data_CsNa2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19658219
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035255 | null | null | 0.011791 | 3,387.29474 | 24.290558 |
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8,
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8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557391 | Na2Ca2(CO3)3 | Amm2 | C-Ca-Na-O | 16 | # generated using pymatgen
data_Na2Ca2(CO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00689700
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 4.7887 | null | -0.000015 | 761.808904 | 50.589657 |
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8
] | [
1,
1,
1
] | alex<agm004577110> | Na2Ca(CO3)2 | C2/m | C-Ca-Na-O | 11 | # generated using pymatgen
data_Na2Ca(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21271803
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.027268 | null | null | 0.000028 | 694.482272 | 39.656796 |
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] | [
1,
1,
1
] | alex<agm004704399> | Ba4Mn(BiO4)3 | Im-3m | Ba-Bi-Mn-O | 20 | # generated using pymatgen
data_Ba4Mn(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48794856
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_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.053159 | null | null | 0.013839 | 3,667.8005 | 102.681229 |
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8,
8,
8,
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] | [
1,
1,
1
] | alex<agm004674114> | Ba3MnBi2O9 | P-3m1 | Ba-Bi-Mn-O | 15 | # generated using pymatgen
data_Ba3MnBi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02339670
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.047429 | null | null | 0.014437 | 3,524.440614 | 101.522484 |
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] | [
1,
1,
1
] | alex<agm004674113> | Ba3Mn2BiO9 | P-3m1 | Ba-Bi-Mn-O | 15 | # generated using pymatgen
data_Ba3Mn2BiO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83196116
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.085784 | null | null | 0.033132 | 2,824.785453 | 111.083794 |
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] | [
1,
1,
1
] | mp-1029404 | KGe2N3 | Cmc2_1 | Ge-K-N | 12 | # generated using pymatgen
data_KGe2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32150600
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_cell_angle_alpha 118.38115970
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.6518 | 135.003034 | -0.000002 | 2,555.450083 | 105.293274 |
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9
] | [
1,
1,
1
] | mp-558441 | NaZr2VF11 | C2/m | F-Na-V-Zr | 15 | # generated using pymatgen
data_NaZr2VF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80239917
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_cell_angle_beta 69.28455570
_cell_angle_gamma 72.83324371
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 2.163 | null | 0.013096 | 2,089.846303 | 60.495392 |
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9,
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9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-561256 | Ba2TiOF6 | Cc | Ba-F-O-Ti | 20 | # generated using pymatgen
data_Ba2TiOF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32897958
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010479 | 3.6382 | null | -0 | 1,960.785668 | 42.406872 |
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37,
37,
11,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-567498 | Rb2NaTmCl6 | Fm-3m | Cl-Na-Rb-Tm | 10 | # generated using pymatgen
data_Rb2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57850621
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.010579 | 5.0572 | null | null | 3,266.078463 | 18.986431 |
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004931899> | Rb2NaTmCl6 | P2_1/c | Cl-Na-Rb-Tm | 20 | # generated using pymatgen
data_Rb2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49903248
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0 | 3,266.078463 | 11.353892 |
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69,
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17,
17,
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17,
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] | [
1,
1,
1
] | alex<agm004913975> | RbNaTm2Cl8 | P2/m | Cl-Na-Rb-Tm | 12 | # generated using pymatgen
data_RbNaTm2Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73650236
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.050251 | null | null | 0.000033 | 2,735.981664 | 11.918921 |
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55,
55,
19,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-557133 | Cs2KMoF6 | Fm-3m | Cs-F-K-Mo | 10 | # generated using pymatgen
data_Cs2KMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65721801
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.1117 | null | 0.014321 | 4,964.343647 | 31.356426 |
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9,
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9
] | [
1,
1,
1
] | alex<agm005072404> | CsKMoF6 | P-31c | Cs-F-K-Mo | 18 | # generated using pymatgen
data_CsKMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54498290
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_cell_length_c 11.06673223
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.009743 | 4,603.955952 | 22.285246 |
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9,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004498151> | CsK2Mo3F12 | R-3m | Cs-F-K-Mo | 18 | # generated using pymatgen
data_CsK2Mo3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01660036
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_cell_angle_alpha 60.01497629
_cell_angle_beta 60.01497629
_cell_angle_gamma 60.01497629
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.009493 | null | null | 0.024698 | 4,440.573194 | 18.108097 |
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9,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004938271> | CsK2MoF6 | P2_1/c | Cs-F-K-Mo | 20 | # generated using pymatgen
data_CsK2MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44253836
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00307 | null | null | 0.014544 | 4,845.032154 | 23.220366 |
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19,
11,
11,
30,
30,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557183 | KNaZnO2 | C2/c | K-Na-O-Zn | 10 | # generated using pymatgen
data_KNaZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62117306
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_cell_length_c 6.05714686
_cell_angle_alpha 112.16958565
_cell_angle_beta 110.36096925
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 1.7792 | null | 0.000001 | 2,716.554019 | 50.102608 |
[
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] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | mp-1094776 | Mg2Cd | C2/m | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19810200
_cell_length_b 6.01336910
_cell_length_c 7.38346685
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040725 | 0 | null | 0.000007 | 1,058.491128 | 40.459354 |
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4.19965142
] | [
22,
28,
51
] | [
1,
1,
1
] | mp-20952 | TiNiSb | F-43m | Ni-Sb-Ti | 3 | # generated using pymatgen
data_TiNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19965142
_cell_length_b 4.19965142
_cell_length_c 4.19965142
_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 128.334647 | -0.001225 | 2,534.207631 | 131.114517 |
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30,
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8,
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] | [
1,
1,
1
] | alex<agm004993608> | KNaZnO2 | C2/m | K-Na-O-Zn | 10 | # generated using pymatgen
data_KNaZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40893881
_cell_length_b 6.42443756
_cell_length_c 8.49217802
_cell_angle_alpha 108.97739113
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_chemical_formula_structural... | 0.024882 | null | null | 0.000073 | 2,716.554019 | 43.653248 |
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16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-555760 | S | P3_221 | S | 9 | # generated using pymatgen
data_S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40441190
_cell_length_b 8.91386397
_cell_length_c 8.91386397
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S
_c... | 0.038779 | 2.2718 | 6.261805 | -0 | 1,000 | 2.854332 |
[
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16,
16,
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16,
16,
16,
16
] | [
1,
1,
1
] | mp-557376 | S | C2/c | S | 20 | # generated using pymatgen
data_S
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_cell_length_a 8.60580302
_cell_length_b 8.60580302
_cell_length_c 9.18514236
_cell_angle_alpha 77.77581544
_cell_angle_beta 77.77581544
_cell_angle_gamma 78.79511025
_symmetry_Int_Tables_number 1
_chemical_formula_structural S
_ch... | 0.031778 | 2.1627 | null | 0.000001 | 1,000 | 1.721452 |
[
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6.78517422313500... | [
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20.448418
] | [
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-994911 | S | P4mm | S | 8 | # generated using pymatgen
data_S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.92971100
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S
... | 0.010587 | 3.3265 | null | 0 | 1,000 | 4.711712 |
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2.718873... | [
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16,
16,
16
] | [
1,
1,
1
] | alex<agm003263339> | S | P4mm | S | 8 | # generated using pymatgen
data_S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08166011
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S
_ch... | 0.008734 | null | null | 0.000015 | 1,000 | 5.847359 |
[
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16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004456917> | S | P2_12_12_1 | S | 16 | # generated using pymatgen
data_S
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_cell_length_a 7.58041149
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_chemical_formula_structural S
_ch... | 0.026993 | null | null | 0 | 1,000 | 3.065642 |
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16,
16
] | [
1,
1,
1
] | alex<agm002181366> | S | P3_121 | S | 3 | # generated using pymatgen
data_S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41404499
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_symmetry_Int_Tables_number 1
_chemical_formula_structural S
_c... | 0.039746 | null | null | -0 | 1,000 | 5.381663 |
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16,
16,
16
] | [
1,
1,
1
] | alex<agm002131747> | S | Cmcm | S | 4 | # generated using pymatgen
data_S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93620030
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_symmetry_Int_Tables_number 1
_chemical_formula_structural S
_c... | 0.066309 | null | null | -0.000004 | 1,000 | 1.73524 |
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16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002131746> | S | C222_1 | S | 4 | # generated using pymatgen
data_S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15741039
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_symmetry_Int_Tables_number 1
_chemical_formula_structural S
_c... | 0.033869 | null | null | -0 | 1,000 | 3.785357 |
[
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16,
16,
16
] | [
1,
1,
1
] | alex<agm002131739> | S | C2/c | S | 4 | # generated using pymatgen
data_S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28895694
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_chemical_formula_structural S
... | 0.083732 | null | null | 0 | 1,000 | 2.364809 |
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22,
28,
28,
51,
51
] | [
1,
1,
1
] | alex<agm002322457> | TiNiSb | P6_3/mmc | Ni-Sb-Ti | 6 | # generated using pymatgen
data_TiNiSb
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_cell_length_a 4.35097268
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_chemical_formula_structural ... | 0.084587 | null | null | 0.000024 | 2,534.207631 | 136.508881 |
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16,
16,
16
] | [
1,
1,
1
] | alex<agm002131742> | S | C2/c | S | 4 | # generated using pymatgen
data_S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68205819
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_symmetry_Int_Tables_number 1
_chemical_formula_structural S
_... | 0.084744 | null | null | 0.000003 | 1,000 | 4.132221 |
[
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] | [
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002131745> | S | P-1 | S | 4 | # generated using pymatgen
data_S
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_cell_length_a 5.13134143
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_chemical_formula_structural S
_ch... | 0.082442 | null | null | 0.000008 | 1,000 | 3.368129 |
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58,
58,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-557720 | CeF3 | P6_3/mmc | Ce-F | 8 | # generated using pymatgen
data_CeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15561811
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9,
9,
9
] | [
1,
1,
1
] | alex<agm002147556> | CeF3 | Pm-3m | Ce-F | 4 | # generated using pymatgen
data_CeF3
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_cell_length_a 4.63522925
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_chemical_formula_structural Ce... | 0.011501 | null | null | 0.010046 | 2,637.355914 | 66.177475 |
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9,
9
] | [
1,
1,
1
] | alex<agm003297865> | CeF4 | C2/c | Ce-F | 10 | # generated using pymatgen
data_CeF4
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_cell_length_a 5.65194267
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73,
73,
23,
23,
23,
23
] | [
1,
1,
1
] | mp-567276 | TaV2 | Fd-3m | Ta-V | 6 | # generated using pymatgen
data_TaV2
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_cell_length_a 5.03843422
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_symmetry_Int_Tables_number 1
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[
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23,
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23,
23
] | [
1,
1,
1
] | alex<agm002191810> | TaV2 | P6_3/mmc | Ta-V | 12 | # generated using pymatgen
data_TaV2
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_cell_length_a 5.08330465
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] | [
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23,
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23,
23
] | [
1,
1,
1
] | alex<agm001193731> | TaV5 | Cmmm | Ta-V | 6 | # generated using pymatgen
data_TaV5
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_cell_length_a 3.06706398
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] | [
73,
73,
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] | [
1,
1,
1
] | alex<agm001850803> | Ta2V | I4/mmm | Ta-V | 3 | # generated using pymatgen
data_Ta2V
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_cell_length_a 3.20802056
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_chemical_formula_structural ... | 0.084925 | null | null | 0.000003 | 4,627.248878 | 200.830078 |
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8
] | [
1,
1,
1
] | alex<agm003317773> | Bi2Mo2O7 | Cmmm | Bi-Mo-O | 11 | # generated using pymatgen
data_Bi2Mo2O7
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_cell_length_a 5.20552961
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.090338 | null | null | 0.027778 | 4,960.57792 | 125.405029 |
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22,
28,
28,
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] | [
1,
1,
1
] | alex<agm003774303> | TiNi6Sb | P4/mmm | Ni-Sb-Ti | 8 | # generated using pymatgen
data_TiNi6Sb
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_cell_length_a 3.66582006
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1,
1,
1
] | alex<agm002777131> | BiMoO2 | R-3m | Bi-Mo-O | 4 | # generated using pymatgen
data_BiMoO2
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_cell_length_a 3.39800826
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58,
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33,
33
] | [
1,
1,
1
] | mp-568182 | Ce(CoAs)2 | I4/mmm | As-Ce-Co | 5 | # generated using pymatgen
data_Ce(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03735000
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1,
1,
1
] | alex<agm002144947> | Ce(CoAs)2 | P4/nmm | As-Ce-Co | 10 | # generated using pymatgen
data_Ce(CoAs)2
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_cell_length_a 4.14745533
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1,
1,
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] | alex<agm003394648> | Ce(CoAs)2 | Fddd | As-Ce-Co | 10 | # generated using pymatgen
data_Ce(CoAs)2
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1,
1,
1
] | alex<agm003451014> | Ce2CoAs4 | P-4m2 | As-Ce-Co | 7 | # generated using pymatgen
data_Ce2CoAs4
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1,
1,
1
] | alex<agm002333489> | Ce2CoAs2 | P6_3/mmc | As-Ce-Co | 10 | # generated using pymatgen
data_Ce2CoAs2
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_cell_length_a 4.15160049
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27,
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1,
1,
1
] | alex<agm002263591> | CeCoAs | P-6m2 | As-Ce-Co | 3 | # generated using pymatgen
data_CeCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83413839
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33
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1,
1,
1
] | alex<agm002370111> | CeCoAs | P6_3/mmc | As-Ce-Co | 6 | # generated using pymatgen
data_CeCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12007090
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27,
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33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002333488> | CeCoAs2 | P4/nmm | As-Ce-Co | 8 | # generated using pymatgen
data_CeCoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93725386
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27,
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33
] | [
1,
1,
1
] | alex<agm002263589> | CeCoAs2 | I4/mmm | As-Ce-Co | 8 | # generated using pymatgen
data_CeCoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02857788
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51,
51
] | [
1,
1,
1
] | alex<agm002190838> | Ti6NiSb2 | P-62m | Ni-Sb-Ti | 9 | # generated using pymatgen
data_Ti6NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45409274
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_chemical_formula_structural... | 0 | null | null | 0.000003 | 2,333.721345 | 113.250702 |
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27,
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33
] | [
1,
1,
1
] | alex<agm003459829> | Ce4Co2As | I-42d | As-Ce-Co | 14 | # generated using pymatgen
data_Ce4Co2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43443897
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62,
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14,
47,
47
] | [
1,
1,
1
] | mp-567600 | Sm(SiAg)2 | I4/mmm | Ag-Si-Sm | 5 | # generated using pymatgen
data_Sm(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21780600
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62,
62,
62,
14,
14,
14,
47,
47,
47
] | [
1,
1,
1
] | mp-972524 | SmSiAg | P-62m | Ag-Si-Sm | 9 | # generated using pymatgen
data_SmSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26889900
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14,
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47
] | [
1,
1,
1
] | alex<agm002241374> | SmSiAg | P6_3mc | Ag-Si-Sm | 6 | # generated using pymatgen
data_SmSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46041294
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62,
14,
47
] | [
1,
1,
1
] | alex<agm001261180> | SmSiAg | P-6m2 | Ag-Si-Sm | 3 | # generated using pymatgen
data_SmSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76842546
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1,
1
] | alex<agm002319657> | SmSiAg | P6_3/mmc | Ag-Si-Sm | 6 | # generated using pymatgen
data_SmSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43032388
_cell_length_b 4.43032388
_cell_length_c 7.72352556
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056638 | null | null | -0.000001 | 2,253.531633 | 74.258598 |
[
3.1656333599999997,
5.828734103297177,
9.301770183738022,
1.05521112,
1.0040203067028224,
1.6268554262619783,
3.16563336,
2.4123568982971775,
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1.0552111199999998,
4.420397511702823,
3.8374573787380215,
1.0552111199999998,
3.5948473153107736,
9.13931649190414,
3.165633... | [
4.22084448,
0,
2.5845218410653874e-16,
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6.83275441,
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0,
0,
10.92862561
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62,
62,
62,
62,
14,
14,
14,
14,
14,
14,
14,
14,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003628112> | SmSi2Ag | Pnma | Ag-Si-Sm | 16 | # generated using pymatgen
data_SmSi2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22084448
_cell_length_b 6.83275441
_cell_length_c 10.92862561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03345 | null | null | 0 | 2,141.552777 | 71.558266 |
[
1.6360483966018864,
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1.055313975,
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3.1659419250000003,
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1.055313975,
7.557456809941385,
0.6585298886435693,
3.1659419250000003,
2.794987691532409,
3.3... | [
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4.2212559,
2.58477376315844e-16,
0,
0,
9.05935907
] | [
62,
62,
14,
14,
14,
14,
47,
47
] | [
1,
1,
1
] | alex<agm002185917> | SmSi2Ag | Cmcm | Ag-Si-Sm | 8 | # generated using pymatgen
data_SmSi2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15519452
_cell_length_b 4.22125590
_cell_length_c 9.05935907
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.25772311
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.008752 | null | null | -0.000183 | 2,141.552777 | 71.886154 |
[
5.635443277905586,
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4.618117479936626,
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3.9519884974856305,
9.294724195778583,
0.6585637012674169,
1.7286312530471197,
6.686206736511852,
4.010373965678216,
1.4988588503530549,
2.009600020669895,
2.9895351333560876,
3.7413001654580302,
6.316521476766... | [
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1.0068827880862352,
2.0459661093241523,
5.450847347838685,
0.8327527783622432,
0,
0,
9.46468865
] | [
62,
62,
62,
62,
14,
14,
14,
14,
47,
47
] | [
1,
1,
1
] | alex<agm003395716> | Sm2Si2Ag | C2/m | Ag-Si-Sm | 10 | # generated using pymatgen
data_Sm2Si2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36573753
_cell_length_b 5.88142766
_cell_length_c 9.46468865
_cell_angle_alpha 81.86012272
_cell_angle_beta 76.66566284
_cell_angle_gamma 68.21368421
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.050689 | null | null | 0.004226 | 2,451.631899 | 72.701172 |
[
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2.7280847599709817,
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2.7911894830290653,
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2.3032994123002295,
12.798895529697305,
1.812908442081509,
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... | [
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0,
13.285426181025523
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62,
62,
62,
14,
14,
14,
14,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm002316535> | Sm3(SiAg)4 | Immm | Ag-Si-Sm | 11 | # generated using pymatgen
data_Sm3(SiAg)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11764357
_cell_length_b 4.27919937
_cell_length_c 13.28499829
_cell_angle_alpha 80.73773620
_cell_angle_beta 81.27704258
_cell_angle_gamma 89.95668728
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.056654 | null | null | 0.000188 | 2,125.603551 | 64.877869 |
[
1.7047272349999998,
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1.704727235,
1.098954239732118,
2.2356451402678816,
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5.824443498608822,
2.48984411860882... | [
3.40945447,
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6.66919876,
4.0837064571557484e-16,
0,
0,
6.66919876
] | [
22,
22,
22,
22,
28,
28,
28,
28,
51,
51
] | [
1,
1,
1
] | alex<agm003023412> | Ti2Ni2Sb | P4/mbm | Ni-Sb-Ti | 10 | # generated using pymatgen
data_Ti2Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40945447
_cell_length_b 6.66919876
_cell_length_c 6.66919876
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064274 | null | null | -0.000067 | 2,219.4124 | 143.66124 |
[
1.096776835,
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2.878433460831304,
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4.42975723694569,
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1.260341947490846,
7.0279506195767585,
1.0967768349999998,
3.7961035241924495,
0.8584105915235792,
3.290... | [
4.38710734,
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2.6863284807234296e-16,
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5.690099184436536,
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0,
8.08225997
] | [
62,
62,
62,
62,
14,
14,
47,
47
] | [
1,
1,
1
] | alex<agm003628962> | Sm2SiAg | P2_1/m | Ag-Si-Sm | 8 | # generated using pymatgen
data_Sm2SiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38710734
_cell_length_b 6.10868781
_cell_length_c 8.08225997
_cell_angle_alpha 111.33384232
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080684 | null | null | 0.002313 | 2,544.996367 | 58.099876 |
[
2.32377300022394,
3.8651347480421636,
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1.019006651019,
3.71832411565563,
2.9104980004057235,
0.6170829288720003,
... | [
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5.1535129973895515,
3.15667759103128e-16,
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5.749077
] | [
21,
21,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-558781 | ScTaO4 | P2/c | O-Sc-Ta | 12 | # generated using pymatgen
data_ScTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84802100
_cell_length_b 5.15524573
_cell_length_c 5.74907700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.48556235
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.0277 | 177.147389 | -0.000004 | 3,804.225362 | 167.360077 |
[
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2.880177925,
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0.9959822943573999,
1.748502010722352,
0.04394745261760155,
3.29369... | [
4.82441456,
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2.9541019243319434e-16,
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5.267653618423035,
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0,
5.76035585
] | [
21,
21,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003741283> | ScTaO4 | P2_1/c | O-Sc-Ta | 12 | # generated using pymatgen
data_ScTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82441456
_cell_length_b 5.72811166
_cell_length_c 5.76035585
_cell_angle_alpha 113.13023409
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021499 | null | null | -0.000009 | 3,804.225362 | 194.990021 |
[
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3.9824281374339385,
2.8199659636272263,
3.9500048183656435,
0.6210972931640636,
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2.531458190700537,
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0.9200614904325849,
2.7762454574212416,
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1.3503112982339993,
3.2878729413968744,
3.7... | [
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4.603525430598002,
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0,
6.36550288
] | [
21,
21,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002173762> | ScTaO4 | C2/c | O-Sc-Ta | 12 | # generated using pymatgen
data_ScTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96952046
_cell_length_b 5.11337289
_cell_length_c 6.36550288
_cell_angle_alpha 111.55069180
_cell_angle_beta 110.79536510
_cell_angle_gamma 95.04448275
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061968 | null | null | -0.000007 | 3,804.225362 | 170.324997 |
[
0,
0,
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3.5451856944189655,
2.5068248450891906,
6.1404417449999995,
2.363457129612644,
1.6712165633927936,
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] | [
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3.342433126785587,
2.0468139149999995,
0,
0,
4.09362783
] | [
23,
26,
51
] | [
1,
1,
1
] | mp-567636 | VFeSb | F-43m | Fe-Sb-V | 3 | # generated using pymatgen
data_VFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09362783
_cell_length_b 4.09362783
_cell_length_c 4.09362783
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | 0 | 0.3487 | 160.392511 | 0.000078 | 2,911.302951 | 159.812653 |
[
1.9588339999999997,
2.705501711119557,
1.5620221412078688,
1.958834,
5.963897742637632e-16,
4.66538548758426,
1.9588339999999997,
4.0403423506952185,
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3.9176679999999995,
4.958343794003219,
2.862701124202468,
3.917668,
1.7875002678115557,
-1.0320137607975302,
3.9176... | [
3.917668,
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6.745844061814776,
-3.894714885000002,
0,
0,
7.789429769999999
] | [
62,
62,
62,
80,
80,
80,
46,
46,
46
] | [
1,
1,
1
] | mp-567912 | SmHgPd | P-62m | Hg-Pd-Sm | 9 | # generated using pymatgen
data_SmHgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91766800
_cell_length_b 7.78942977
_cell_length_c 7.78942977
_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 | 0.000002 | 4,240.122876 | 70.333755 |
[
3.06557746031712,
4.104427975215228,
3.8909815572645106,
2.494429914586133,
1.018384737849815,
5.7746299968888986,
3.671765038651127,
1.3445820401636983,
1.891770784394975,
1.8882423362521263,
3.778230672901345,
7.773840769758434,
4.3840599296575125,
3.2480627424102844,
6.543255892455394... | [
3.8879257468555144,
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1.1788713875617134,
1.6720816280477386,
5.122812713065043,
1.4861018665916947,
0,
0,
7.0006383
] | [
62,
62,
80,
80,
46,
46
] | [
1,
1,
1
] | alex<agm003607770> | SmHgPd | C2/m | Hg-Pd-Sm | 6 | # generated using pymatgen
data_SmHgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06272130
_cell_length_b 5.58995222
_cell_length_c 7.00063830
_cell_angle_alpha 74.58239500
_cell_angle_beta 73.13199061
_cell_angle_gamma 68.69115881
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.045058 | null | null | 0 | 4,240.122876 | 61.317951 |
[
2.883799548008625,
3.323828074094104,
2.2733735697515156,
1.8958718048349716,
2.185156056497765,
-0.35702134147525283,
0.8741558349159368,
1.0075401070206678,
2.3274729583383347
] | [
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3.5224473997897237,
-1.3363283170109528,
0,
0,
5.404851750226859
] | [
62,
80,
46
] | [
1,
1,
1
] | alex<agm001840425> | SmHgPd | I4mm | Hg-Pd-Sm | 3 | # generated using pymatgen
data_SmHgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80069900
_cell_length_b 3.80069900
_cell_length_c 5.40485175
_cell_angle_alpha 110.58525057
_cell_angle_beta 110.58525057
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079679 | null | null | 0.000008 | 4,240.122876 | 59.959206 |
[
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12.776183079310258,
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1.8806172205487919,
7.393035140689743,
-3.7231362592585653e-16,
6.080342939451207,
6.053110339310257,
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1.3502769221... | [
3.85330138,
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2.3594666005835394e-16,
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7.96096016,
4.8746821890418e-16,
0,
0,
13.44614548
] | [
62,
62,
62,
62,
62,
62,
80,
80,
80,
80,
80,
80,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm001053336> | SmHgPd | Pmma | Hg-Pd-Sm | 18 | # generated using pymatgen
data_SmHgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85330138
_cell_length_b 7.96096016
_cell_length_c 13.44614548
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.032463 | null | null | 0.000138 | 4,240.122876 | 61.597229 |
[
2.1441809599934363,
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5.4824793261240545,
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3.61097756792497,
0.4496830577405611,
2.1441809385386845,
3.6294363500158013,
3.1223115870997344,
2.143534549211216e-8,
1.2027941073044188,
2.809850796764881,
0,
0,
0,
2.1441809385494985,
1.617254513... | [
4.28836192,
0,
2.625864349456699e-16,
-2.14418096002597,
4.83223045732022,
-1.4379185161353847,
0,
0,
7.3700809
] | [
62,
62,
80,
80,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003308088> | Sm2Hg2Pd3 | C2/m | Hg-Pd-Sm | 7 | # generated using pymatgen
data_Sm2Hg2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28836192
_cell_length_b 5.47864699
_cell_length_c 7.37008090
_cell_angle_alpha 105.21600231
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.03980451
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.040932 | null | null | -0.000118 | 4,631.957774 | 72.371964 |
[
0,
0,
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3.2190008075830763,
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3.9975290226116957,
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1.7507870897180289,
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1.449076756614493,
4.3196310529297754,
5.411111723060449,
0.7057747694024863,
1.40647989022... | [
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6.376742760494145,
-3.175352112309129,
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] | [
70,
70,
70,
32,
32,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | mp-10415 | Yb3(GePd)4 | Immm | Ge-Pd-Yb | 11 | # generated using pymatgen
data_Yb3(GePd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19292800
_cell_length_b 7.17417600
_cell_length_c 8.10442424
_cell_angle_alpha 116.27043997
_cell_angle_beta 104.99183688
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.016741 | 0 | null | 0.000033 | 4,506.197384 | 88.645851 |
[
1.9021467949999997,
2.7407005804062314,
-1.5823442178657021,
1.9021467950000004,
1.3058194288594656e-15,
3.164688435731403,
1.9021467949999997,
3.920556892285537,
2.263534577134297,
3.8042935899999994,
5.070090294185682,
-2.9272179961638134,
3.80429359,
3.3169426913546277e-16,
5.85443599... | [
3.80429359,
0,
2.3294579840051464e-16,
-4.078843821114182e-16,
6.66125747269177,
-3.845878795000002,
0,
0,
7.691757589999999
] | [
62,
62,
62,
80,
80,
80,
46,
46
] | [
1,
1,
1
] | alex<agm003332166> | Sm3Hg3Pd2 | P-62m | Hg-Pd-Sm | 8 | # generated using pymatgen
data_Sm3Hg3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80429359
_cell_length_b 7.69175759
_cell_length_c 7.69175759
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.000029 | 3,923.990077 | 57.614197 |
[
2.700317042719497,
6.302694773540261,
2.8508791904765496,
0.3697956675444916,
0.8631241831849658,
1.6212016780675078,
3.483701670704682,
3.582909478362613,
-2.702164540503043,
2.1990472130770726,
3.3707282175483773,
0.6532882720088425,
1.1915109315682408,
1.019080995300944,
5.22364059768... | [
3.8972906311453754,
0,
-0.8889708980506896,
-0.827177920881387,
7.165818956725226,
-3.6263872849047067,
0,
0,
8.987439051499454
] | [
62,
62,
62,
80,
80,
80,
80,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003379369> | Sm3(HgPd)4 | Immm | Hg-Pd-Sm | 11 | # generated using pymatgen
data_Sm3(HgPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99739209
_cell_length_b 8.07365279
_cell_length_c 8.98743905
_cell_angle_alpha 116.69000490
_cell_angle_beta 102.84931388
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.085282 | null | null | 0.000158 | 4,342.217352 | 72.474998 |
[
3.9249692499999997,
5.54032925206024,
5.229471350296898,
-3.3924732423790113e-16,
5.54032925206024,
5.229471350296898,
1.9624846249999996,
8.073849128729982,
3.6073973414984146,
5.887453875,
4.067088289559136,
7.852333931887682,
3.9144555918687947,
6.896523701184618,
0.89838288751776,
... | [
7.8499385,
0,
4.806701028764288e-16,
-5.015663397023192e-16,
8.191199945184673,
-0.4732533996135869,
0,
0,
8.20485986
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
80,
80,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003577107> | Sm6HgPd3 | Cmcm | Hg-Pd-Sm | 20 | # generated using pymatgen
data_Sm6HgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84993850
_cell_length_b 8.20485986
_cell_length_c 8.20485986
_cell_angle_alpha 93.30663542
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059653 | null | null | 0 | 4,200.114626 | 57.225029 |
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