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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
3.2200078391615823,
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8,
8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm003555691> | Rb3OsO4 | Pmn2_1 | O-Os-Rb | 16 | # generated using pymatgen
data_Rb3OsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89041186
_cell_length_b 6.31475909
_cell_length_c 9.46643560
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_chemical_formula_structural ... | 0.010702 | null | null | 0.005679 | 6,465.553795 | 24.704712 |
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8,
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] | [
1,
1,
1
] | alex<agm003440315> | Rb2OsO4 | I-42m | O-Os-Rb | 7 | # generated using pymatgen
data_Rb2OsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26819256
_cell_length_b 6.26819256
_cell_length_c 6.30737671
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_cell_angle_beta 116.67936883
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000001 | 6,559.141055 | 19.497385 |
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0.23200486... | [
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11,
11,
11,
11,
11,
13,
13,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-5122 | Na3AlP2 | Ibam | Al-Na-P | 12 | # generated using pymatgen
data_Na3AlP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05836270
_cell_length_b 6.83007260
_cell_length_c 8.04382028
_cell_angle_alpha 115.12243808
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.346 | 28.299609 | null | 2,390.135907 | 28.806858 |
[
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1.1939722043005234,
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1.704239067897195,
1.59901... | [
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] | [
11,
11,
13,
13,
15,
15
] | [
1,
1,
1
] | alex<agm001051087> | NaAlP | C2/m | Al-Na-P | 6 | # generated using pymatgen
data_NaAlP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87919438
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.007881 | null | null | -0 | 2,426.863177 | 39.962791 |
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1.96246... | [
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65,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-549475 | TbBi2BrO4 | P4/mmm | Bi-Br-O-Tb | 8 | # generated using pymatgen
data_TbBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92493900
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.2946 | null | 0.000002 | 4,972.018163 | 68.303223 |
[
5.028912672155329,
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5.... | [
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56,
56,
30,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-549970 | Ba2ZnReO6 | Fm-3m | Ba-O-Re-Zn | 10 | # generated using pymatgen
data_Ba2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80688817
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_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.016983 | 0 | null | 0.007223 | 2,279.51019 | 121.327721 |
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11.052203926869447,
2.309027777409225,
1.414133393469932,
2.534815721061565,
4.891251272076958,
2.9955818753541332,
4.164372901891,
... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004923279> | Ba2ZnReO6 | R-3m | Ba-O-Re-Zn | 20 | # generated using pymatgen
data_Ba2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88581895
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.036092 | null | null | 0.003078 | 2,279.51019 | 113.237152 |
[
0,
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] | [
65,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-547125 | TbBi2ClO4 | P4/mmm | Bi-Cl-O-Tb | 8 | # generated using pymatgen
data_TbBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90593600
_cell_length_b 3.90593600
_cell_length_c 9.09312300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.3439 | null | 0.000004 | 4,562.241642 | 73.611855 |
[
2.3463550208931885,
3.2639643934829445,
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3.958979650951182,
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3.747320528561309,
2.002644260417452,
1.892432447478979,
0.6046319960826169,
0.6017820... | [
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] | [
20,
20,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | mp-10289 | Ca(BC)2 | I4/mcm | B-C-Ca | 10 | # generated using pymatgen
data_Ca(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31353303
_cell_length_b 5.31353303
_cell_length_c 5.31353303
_cell_angle_alpha 91.12884178
_cell_angle_beta 119.35041708
_cell_angle_gamma 119.35041708
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0.4751 | 134.750992 | 0.000001 | 1,345.891458 | 144.163696 |
[
2.1091459868654967,
1.2834881404957275,
3.3895685837532037,
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3.2223220186178745,
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0.4915539619954543,
0.7079624988383546,
4.426997114524878,
2.24636096... | [
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3,
31,
33,
33,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-545346 | LiGaAs2O7 | C2 | As-Ga-Li-O | 11 | # generated using pymatgen
data_LiGaAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77741043
_cell_length_b 5.37200584
_cell_length_c 5.37200584
_cell_angle_alpha 102.01258999
_cell_angle_beta 98.83861933
_cell_angle_gamma 98.83861933
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.030279 | 2.3654 | null | null | 2,413.55793 | 93.063721 |
[
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2.1016676361822397,
3.6768750518930617,
3.3141038... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004976044> | LiGa2AsO6 | C2/c | As-Ga-Li-O | 20 | # generated using pymatgen
data_LiGa2AsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48683673
_cell_length_b 7.28307875
_cell_length_c 7.28307875
_cell_angle_alpha 102.29962283
_cell_angle_beta 106.26868416
_cell_angle_gamma 106.26868416
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.071355 | null | null | 0.000058 | 2,022.609792 | 81.759087 |
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1.98961... | [
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] | [
60,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-553242 | NdBi2BrO4 | P4/mmm | Bi-Br-Nd-O | 8 | # generated using pymatgen
data_NdBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97922500
_cell_length_b 3.97922500
_cell_length_c 9.39901800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.2199 | null | 0.000004 | 5,010.94654 | 69.150558 |
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55,
57,
41,
41,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-553248 | CsLaNb2O7 | P4/mmm | Cs-La-Nb-O | 11 | # generated using pymatgen
data_CsLaNb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95210500
_cell_length_b 3.95210500
_cell_length_c 11.50383300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.032823 | 1.4414 | null | -0 | 5,124.806909 | 92.887543 |
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3.2667687... | [
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57,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004668900> | Cs3LaNb2O8 | P-3m1 | Cs-La-Nb-O | 14 | # generated using pymatgen
data_Cs3LaNb2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53353751
_cell_length_b 6.53353751
_cell_length_c 8.52423540
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | -0 | 5,311.130824 | 29.167185 |
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1.9681833160013045,
2.0238341423564554,... | [
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41,
41,
8,
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8,
8,
8,
8,
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] | [
1,
1,
1
] | alex<agm004590881> | Cs2LaNb2O7 | I4/mmm | Cs-La-Nb-O | 12 | # generated using pymatgen
data_Cs2LaNb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10529150
_cell_length_b 4.10529150
_cell_length_c 12.46441488
_cell_angle_alpha 99.47867305
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.045678 | null | null | 0.000025 | 5,290.378162 | 96.136604 |
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1.3349144... | [
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13,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-505784 | CsAl(MoO4)2 | P-3m1 | Al-Cs-Mo-O | 12 | # generated using pymatgen
data_CsAl(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65032389
_cell_length_b 5.65032389
_cell_length_c 8.26478600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 3.8773 | null | 0.000003 | 3,971.500647 | 44.140732 |
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1,
1,
1
] | alex<agm004879735> | CsAl(MoO4)2 | R-3 | Al-Cs-Mo-O | 12 | # generated using pymatgen
data_CsAl(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38051796
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_chemical_formula_structur... | 0.019019 | null | null | 0.000022 | 3,971.500647 | 19.942717 |
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68,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-546621 | ErBi2BrO4 | P4/mmm | Bi-Br-Er-O | 8 | # generated using pymatgen
data_ErBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89870600
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.357 | null | 0.000002 | 4,950.621529 | 73.257416 |
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17,
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17
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1,
1,
1
] | alex<agm004679689> | Cs3Na2HoCl9 | P-3m1 | Cl-Cs-Ho-Na | 15 | # generated using pymatgen
data_Cs3Na2HoCl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60894562
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.065252 | null | null | 0.00194 | 3,666.604512 | 14.607017 |
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6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm002136736> | Ca(BC)2 | P4/mbm | B-C-Ca | 10 | # generated using pymatgen
data_Ca(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77822542
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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 ... | 0.019111 | null | null | -0.000001 | 1,345.891458 | 141.020798 |
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17,
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] | [
1,
1,
1
] | alex<agm004914996> | CsNaHo2Cl8 | P2/m | Cl-Cs-Ho-Na | 12 | # generated using pymatgen
data_CsNaHo2Cl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82191243
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_chemical_formula_structura... | 0.071762 | null | null | -0 | 2,933.442496 | 12.486182 |
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] | [
1,
1,
1
] | alex<agm004670117> | Cs3Na2HoCl8 | P-3m1 | Cl-Cs-Ho-Na | 14 | # generated using pymatgen
data_Cs3Na2HoCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61874599
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.075444 | null | null | 0.000003 | 3,752.5968 | 12.895228 |
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69,
83,
83,
35,
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] | [
1,
1,
1
] | mp-546350 | TmBi2BrO4 | P4/mmm | Bi-Br-O-Tm | 8 | # generated using pymatgen
data_TmBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89030400
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_chemical_formula_structural... | 0 | 1.3602 | null | 0.000013 | 4,946.379337 | 79.083839 |
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] | [
60,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-545529 | NdBi2ClO4 | P4/mmm | Bi-Cl-Nd-O | 8 | # generated using pymatgen
data_NdBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96028300
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_cell_length_c 9.16851900
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.1974 | null | -0.000002 | 4,594.691571 | 72.649475 |
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55,
55,
11,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-554302 | Cs2NaMnF6 | Fm-3m | Cs-F-Mn-Na | 10 | # generated using pymatgen
data_Cs2NaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28987887
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.046526 | 0 | null | 0.022732 | 4,099.005863 | 23.318314 |
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9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-554858 | Cs2NaMnF6 | R-3m | Cs-F-Mn-Na | 20 | # generated using pymatgen
data_Cs2NaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37822013
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.044061 | 0 | null | null | 4,099.005863 | 27.732817 |
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9,
9,
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9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004677231> | Cs3Na2MnF9 | P-3m1 | Cs-F-Mn-Na | 15 | # generated using pymatgen
data_Cs3Na2MnF9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44746309
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_cell_length_c 7.88952601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.035206 | null | null | 0.010562 | 4,131.485211 | 28.677021 |
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25,
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] | [
1,
1,
1
] | alex<agm004911283> | CsNa2MnF8 | P-1 | Cs-F-Mn-Na | 12 | # generated using pymatgen
data_CsNa2MnF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80521474
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_cell_angle_alpha 86.00067712
_cell_angle_beta 80.32280541
_cell_angle_gamma 88.88949260
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.072334 | null | null | 0.015462 | 2,973.720287 | 17.39986 |
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11,
25,
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9,
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9,
9
] | [
1,
1,
1
] | alex<agm005087965> | CsNaMnF6 | P312 | Cs-F-Mn-Na | 9 | # generated using pymatgen
data_CsNaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77815869
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.005033 | null | null | 0.0169 | 3,321.191632 | 16.60717 |
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] | [
1,
1,
1
] | alex<agm004705484> | Cs4NaMn3F12 | Im-3m | Cs-F-Mn-Na | 20 | # generated using pymatgen
data_Cs4NaMn3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64321619
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_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.020033 | null | null | 0.040752 | 4,053.024997 | 34.068336 |
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5,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | mp-1227328 | Ca(BC3)2 | Fmm2 | B-C-Ca | 9 | # generated using pymatgen
data_Ca(BC3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15605818
_cell_length_b 5.15605818
_cell_length_c 5.20992368
_cell_angle_alpha 104.38804627
_cell_angle_beta 104.38804627
_cell_angle_gamma 119.85670080
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.029416 | 0.6534 | null | -0 | 1,042.080766 | 161.400299 |
[
9.873590685790144e-17,
1.9237299653333055,
1.2334009615020007,
1.6659990200000003,
0.9618649826666528,
8.523607961502,
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0.9618649826666528,
13.347013038498,
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1.9237299653333055,
6.056806038497999,
9.873590685790144e-17,
1.9237299653333055,
10.9353... | [
3.3319980400000007,
0,
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2.885594947999958,
2.0402603672256275e-16,
0,
0,
14.580414
] | [
72,
72,
72,
72,
50,
50,
6,
6
] | [
1,
1,
1
] | mp-4893 | Hf2SnC | P6_3/mmc | C-Hf-Sn | 8 | # generated using pymatgen
data_Hf2SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33199804
_cell_length_b 3.33199804
_cell_length_c 14.58041400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 137.777076 | -0.000001 | 2,304.875408 | 144.462219 |
[
1.345782544683971,
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1.663032266965212,
3.496448187055273,
2.0915554663722404,
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2.421115365869622,
1.4482974742626673,
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0,
0
] | [
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0,
0,
7.44701939
] | [
72,
72,
50,
6
] | [
1,
1,
1
] | alex<agm001939997> | Hf2SnC | R-3m | C-Hf-Sn | 4 | # generated using pymatgen
data_Hf2SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37529317
_cell_length_b 3.37529317
_cell_length_c 7.44701939
_cell_angle_alpha 76.90181761
_cell_angle_beta 76.90181761
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.065292 | null | null | 0.000001 | 2,304.875408 | 141.704727 |
[
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2.3794727664790476,
1.4187749196086366,
4.554871666574868,
3.180882304324653,
1.8966201669459126,
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0.7158055080815703,
1.5357902168356687,
2.841751084019888,
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0,
0,
7.64633563
] | [
72,
72,
50,
6
] | [
1,
1,
1
] | alex<agm005110201> | Hf2SnC | R3m | C-Hf-Sn | 4 | # generated using pymatgen
data_Hf2SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30856137
_cell_length_b 3.30856137
_cell_length_c 7.64633563
_cell_angle_alpha 77.50529005
_cell_angle_beta 77.50529005
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.020019 | null | null | -0.000066 | 2,304.875408 | 137.277908 |
[
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1.4617341829114998,
4.138458851180377,
1.69826855456587,
4.540408351239592,
4.898... | [
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6.0021425341510914,
3.819535305983693e-16,
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0,
9.0373553
] | [
72,
72,
72,
72,
72,
72,
50,
50,
6,
6
] | [
1,
1,
1
] | alex<agm002258979> | Hf3SnC | Cmcm | C-Hf-Sn | 10 | # generated using pymatgen
data_Hf3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39653711
_cell_length_b 6.23777453
_cell_length_c 9.03735530
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.79852769
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000013 | 2,383.947044 | 141.240448 |
[
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0.8814723081192263,
1.7553625590521467,
4.46778767... | [
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0,
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] | [
72,
72,
72,
72,
72,
72,
50,
6
] | [
1,
1,
1
] | alex<agm003765436> | Hf6SnC | R-3 | C-Hf-Sn | 8 | # generated using pymatgen
data_Hf6SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56922670
_cell_length_b 5.56922670
_cell_length_c 5.56922670
_cell_angle_alpha 100.74929023
_cell_angle_beta 100.74929023
_cell_angle_gamma 100.74929023
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.075334 | null | null | -0 | 2,480.222038 | 130.426407 |
[
1.7097865555467457,
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7.2171668398373825,
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8.99255976... | [
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0,
11.99007968
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72,
72,
72,
72,
72,
72,
72,
72,
50,
50,
6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm003453142> | Hf4SnC2 | Cmcm | C-Hf-Sn | 14 | # generated using pymatgen
data_Hf4SnC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41957311
_cell_length_b 5.97607459
_cell_length_c 11.99007968
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.62492841
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.087641 | null | null | 0.000214 | 2,402.548572 | 156.798904 |
[
1.8529439649999995,
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1.1810177619879987,
1.8529439649999995,
1.0697976969860423,
12.695514238012,
-2.85175140168903e-16... | [
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3.2093930909581267,
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0,
0,
13.876532
] | [
55,
55,
60,
60,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-553308 | CsNdO2 | P6_3/mmc | Cs-Nd-O | 8 | # generated using pymatgen
data_CsNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70588793
_cell_length_b 3.70588793
_cell_length_c 13.87653200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.9366 | null | -0 | 4,077.624437 | 58.828445 |
[
0,
0,
0,
2.626047644352291,
1.5862891086418585,
4.582406237366522,
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0.7083432517651729,
2.824267273825714,
4.079457137464055,
2.464234965518544,
6.340545200907331
] | [
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1.6678345892283712,
3.172578217283717,
0.9439368723665226,
0,
0,
7.27693873
] | [
55,
60,
8,
8
] | [
1,
1,
1
] | alex<agm002300512> | CsNdO2 | R-3m | Cs-Nd-O | 4 | # generated using pymatgen
data_CsNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70647293
_cell_length_b 3.70647293
_cell_length_c 7.27693873
_cell_angle_alpha 75.24581757
_cell_angle_beta 75.24581757
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004791 | null | null | 0 | 4,077.624437 | 55.626434 |
[
2.641759563046185,
1.5940000202249964,
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2.981608594855073,
3.035970078011048,
3.784870906960283,
2.2837370919884195,
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] | [
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3.165949015599403,
0.9305025400683514,
0,
0,
7.34680162
] | [
55,
60,
8,
8
] | [
1,
1,
1
] | alex<agm005104472> | CsNdO2 | R3m | Cs-Nd-O | 4 | # generated using pymatgen
data_CsNdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69762561
_cell_length_b 3.69762561
_cell_length_c 7.34680162
_cell_angle_alpha 75.42490698
_cell_angle_beta 75.42490698
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.02883 | null | null | -0 | 4,077.624437 | 60.503429 |
[
1.4447940890871156,
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4.591731163082541,
5.248010391392661,
1.486085516937276,
3.241247937048207,
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1.7791193174285675,
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5.037763583690373,
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6.81688290111894,
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0,
7.86758145
] | [
55,
55,
55,
55,
55,
55,
60,
60,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003544193> | Cs3NdO3 | C2/m | Cs-Nd-O | 14 | # generated using pymatgen
data_Cs3NdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75370976
_cell_length_b 7.75370976
_cell_length_c 7.86758145
_cell_angle_alpha 95.12435065
_cell_angle_beta 95.12435065
_cell_angle_gamma 117.27108719
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.032403 | null | null | -0 | 4,845.444909 | 26.334059 |
[
0,
0,
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1.599983729484353,
2.7587580259493634,
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2.7527670623703493,
4.976773990000002,
3.189146461891465,
0.006247542400535993,
... | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
41
] | [
1,
1,
1
] | mp-1026820 | LiMg14Nb | P-6m2 | Li-Mg-Nb | 16 | # generated using pymatgen
data_LiMg14Nb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37829286
_cell_length_b 6.37829286
_cell_length_c 9.95354798
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.098673 | 0 | null | 0.000005 | 2,310.436693 | 39.473911 |
[
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2.486302994410714,
4.059119406231203,
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4.610448511668988,
0.01328127576393289,
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4.707092986507977,
3.534784680... | [
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6.054469841126977,
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0,
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] | [
55,
55,
19,
19,
19,
19,
26,
26,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-505040 | Cs2K4Fe2O5 | C2/m | Cs-Fe-K-O | 13 | # generated using pymatgen
data_Cs2K4Fe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79650401
_cell_length_b 6.79650401
_cell_length_c 7.04300681
_cell_angle_alpha 89.88803633
_cell_angle_beta 89.88803633
_cell_angle_gamma 117.02280807
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0 | 4,752.08216 | 30.056383 |
[
0.5796268558322986,
1.9523265049537866,
6.532324995681984,
1.5330874819438742,
6.63872423917559,
0.9840114755599807,
1.2274580820641334,
2.759456753290831,
0.9621636070896096,
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7.104436680785115,
5.732123157240296,
0.8852562557120393,
5.831593990838547,
6.554172864152... | [
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0,
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8.591050744129378,
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0,
0,
8.88864345
] | [
51,
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15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | alex<agm004975177> | SbP2O6F | C2/c | F-O-P-Sb | 20 | # generated using pymatgen
data_SbP2O6F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50497951
_cell_length_b 8.88864345
_cell_length_c 8.88864345
_cell_angle_alpha 91.90252716
_cell_angle_beta 103.83434436
_cell_angle_gamma 103.83434436
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0 | 2,699.718428 | 33.300842 |
[
1.166296497946373,
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1.7472457030214532,
5.344550287944215,
1.3581765809459547,
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3.571113960880407,
1.5918413950470343,
1.9086701974437756,
4.300395390863947,
0.2542097209199972,
5.79127233088523... | [
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5.055278226941837,
1.723250500529252,
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] | [
23,
23,
52,
52,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | mp-554413 | V2Te2O7F2 | P-1 | F-O-Te-V | 13 | # generated using pymatgen
data_V2Te2O7F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95646300
_cell_length_b 5.34098235
_cell_length_c 7.31902056
_cell_angle_alpha 71.17693624
_cell_angle_beta 88.61944047
_cell_angle_gamma 89.83058992
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.029338 | 0 | null | 0.010917 | 3,372.032273 | 77.677872 |
[
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1.65024528108,
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6.34164078108,
1.6502452810800003,
0,
0,
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4.6913955,
4.... | [
3.075986,
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5.745302482609297e-16,
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] | [
21,
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24,
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5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-542021 | Sc2CrB2Rh5 | P4/mbm | B-Cr-Rh-Sc | 20 | # generated using pymatgen
data_Sc2CrB2Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07598600
_cell_length_b 9.38279100
_cell_length_c 9.38279100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.060197 | 0 | null | 0.020974 | 7,045.496515 | 191.159927 |
[
2.181376000276805,
3.980223021515099,
8.539439250000001,
2.9240814610369317e-10,
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0,
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0,
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5.6929595,
5.232354935614732e-10,
7.523688318538247,
8.539439250000001,
2.181376000045977,
0.6611196813858707,
2.84647975,
4.3367328988757446e-10... | [
4.362752,
0,
2.671415136136857e-16,
-2.181375999430787,
8.184807999924118,
5.186689440285904e-16,
0,
0,
11.385919
] | [
55,
55,
62,
62,
48,
48,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-510062 | CsSmCdSe3 | Cmcm | Cd-Cs-Se-Sm | 12 | # generated using pymatgen
data_CsSmCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36275200
_cell_length_b 8.47050667
_cell_length_c 11.38591900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.92331632
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 2.0217 | null | 0 | 2,940.061722 | 20.860226 |
[
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2.991213520470178,
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0.7668845017356176,
6.246035290419... | [
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10.64913389
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55,
62,
62,
48,
48,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm005024779> | CsSmCdSe3 | P2_1/m | Cd-Cs-Se-Sm | 12 | # generated using pymatgen
data_CsSmCdSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37315221
_cell_length_b 9.66096540
_cell_length_c 10.64913389
_cell_angle_alpha 110.20507166
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.028254 | null | null | -0 | 2,940.061722 | 16.34437 |
[
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0.7794173273604591,
4.930778634737237,
5.307808850301768,
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0,
8.69670427
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55,
55,
51,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002177163> | CsSbO3 | R-3 | Cs-O-Sb | 10 | # generated using pymatgen
data_CsSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50534842
_cell_length_b 5.50534842
_cell_length_c 8.69670427
_cell_angle_alpha 71.54744681
_cell_angle_beta 71.54744681
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 4,081.81096 | 39.294292 |
[
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0,
4.528144949999999
] | [
25,
13,
79,
79
] | [
1,
1,
1
] | mp-5491 | MnAlAu2 | Fm-3m | Al-Au-Mn | 4 | # generated using pymatgen
data_MnAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52814495
_cell_length_b 4.52814495
_cell_length_c 4.52814495
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001971 | 0 | null | 0.060004 | 1,092.361426 | 121.574074 |
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0,
0,
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0,
4.41630076
] | [
25,
13,
79,
79
] | [
1,
1,
1
] | alex<agm002250095> | MnAlAu2 | P4/mmm | Al-Au-Mn | 4 | # generated using pymatgen
data_MnAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37787711
_cell_length_b 4.41630076
_cell_length_c 4.41630076
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.042671 | null | null | 0.05828 | 1,092.361426 | 113.093521 |
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25,
25,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002329406> | MnAlAu2 | P6_3/mmc | Al-Au-Mn | 8 | # generated using pymatgen
data_MnAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37085682
_cell_length_b 4.37085682
_cell_length_c 8.61188102
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074757 | null | null | 0.060664 | 1,092.361426 | 116.476524 |
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12,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1032845 | NaYMg6O8 | P4/mmm | Mg-Na-O-Y | 16 | # generated using pymatgen
data_NaYMg6O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40953337
_cell_length_b 4.40953337
_cell_length_c 8.81415689
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099123 | 5.6185 | null | 0 | 984.034762 | 132.582382 |
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0,
4.950350879890635
] | [
25,
13,
79,
79
] | [
1,
1,
1
] | alex<agm003168270> | MnAlAu2 | Cm | Al-Au-Mn | 4 | # generated using pymatgen
data_MnAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36304012
_cell_length_b 4.45351302
_cell_length_c 4.95035088
_cell_angle_alpha 103.90369888
_cell_angle_beta 109.85719300
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.068998 | null | null | 0.061004 | 1,092.361426 | 111.105148 |
[
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0,
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0,
5.608165
] | [
25,
13,
79,
79
] | [
1,
1,
1
] | alex<agm003168271> | MnAlAu2 | P4mm | Al-Au-Mn | 4 | # generated using pymatgen
data_MnAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46453458
_cell_length_b 3.46453458
_cell_length_c 5.60816500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088903 | null | null | 0.062421 | 1,092.361426 | 105.27327 |
[
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0,
5.04399208045805
] | [
25,
13,
79,
79
] | [
1,
1,
1
] | alex<agm003168272> | MnAlAu2 | Imm2 | Al-Au-Mn | 4 | # generated using pymatgen
data_MnAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70163672
_cell_length_b 4.22395891
_cell_length_c 5.04399208
_cell_angle_alpha 114.75329037
_cell_angle_beta 111.52672830
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.080755 | null | null | 0.059397 | 1,092.361426 | 114.975372 |
[
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] | [
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0,
0,
3.96095119
] | [
25,
25,
13,
79
] | [
1,
1,
1
] | alex<agm003168274> | Mn2AlAu | P4/mmm | Al-Au-Mn | 4 | # generated using pymatgen
data_Mn2AlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84624835
_cell_length_b 3.84624835
_cell_length_c 3.96095119
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089714 | null | null | 0.103393 | 1,263.31486 | 121.155197 |
[
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0,
6.95394178
] | [
25,
25,
13,
79
] | [
1,
1,
1
] | alex<agm004418129> | Mn2AlAu | P4mm | Al-Au-Mn | 4 | # generated using pymatgen
data_Mn2AlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87418338
_cell_length_b 2.87418338
_cell_length_c 6.95394178
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088814 | null | null | 0.030272 | 1,263.31486 | 149.539139 |
[
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0.493772... | [
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6.210748452574182,
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] | [
25,
25,
13,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003531771> | Mn2AlAu8 | C2/m | Al-Au-Mn | 11 | # generated using pymatgen
data_Mn2AlAu8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27792137
_cell_length_b 6.56634293
_cell_length_c 7.51061455
_cell_angle_alpha 108.12996413
_cell_angle_beta 106.54639789
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.035251 | null | null | 0.044323 | 1,051.326273 | 113.741676 |
[
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0.9508422051282952,
1.7490095902125646,
4.775653096358913,
3.653885989600518,
7.8705142322457... | [
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] | [
25,
13,
13,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003494984> | Mn(AlAu3)2 | C2/m | Al-Au-Mn | 9 | # generated using pymatgen
data_Mn(AlAu3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66951718
_cell_length_b 5.16284791
_cell_length_c 7.43998279
_cell_angle_alpha 81.63411303
_cell_angle_beta 71.71086779
_cell_angle_gamma 63.11360072
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.025257 | 1,034.051614 | 113.709656 |
[
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4.37234507,
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2.013762224199757,
4.4380185,
5.5305311480700... | [
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40,
40,
40,
13,
13,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-510321 | Zr5AlSn3 | P6_3/mcm | Al-Sn-Zr | 18 | # generated using pymatgen
data_Zr5AlSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91735800
_cell_length_b 8.74469014
_cell_length_c 8.74469014
_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 | 0.000077 | 2,124.207035 | 112.065109 |
[
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... | [
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29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-4841 | LaCuS2 | P2_1/c | Cu-La-S | 16 | # generated using pymatgen
data_LaCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60557400
_cell_length_b 6.94595558
_cell_length_c 7.31786400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.89205773
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.2346 | null | -0.000001 | 2,213.416998 | 64.12999 |
[
2.0692477750000005,
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2.389361519832568,
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] | [
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0,
0,
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] | [
57,
29,
16,
16
] | [
1,
1,
1
] | alex<agm002181576> | LaCuS2 | P3m1 | Cu-La-S | 4 | # generated using pymatgen
data_LaCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13849555
_cell_length_b 4.13849555
_cell_length_c 6.26864668
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.098968 | null | null | 0.000045 | 2,213.416998 | 62.868252 |
[
0,
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0,
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3.8184180029931016,
4.7064146405036835,
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1.719556232049668,
2.1194496305391866,... | [
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] | [
25,
29,
29,
14,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-1025540 | MnCu2SiTe4 | I-42m | Cu-Mn-Si-Te | 8 | # generated using pymatgen
data_MnCu2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07841400
_cell_length_b 6.07841400
_cell_length_c 7.35219257
_cell_angle_alpha 114.41697613
_cell_angle_beta 114.41697613
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.061835 | 0 | null | 0.02269 | 3,911.882263 | 48.982567 |
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16,
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16,
16
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1,
1,
1
] | alex<agm002181577> | LaCuS2 | Pnma | Cu-La-S | 16 | # generated using pymatgen
data_LaCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13701667
_cell_length_b 6.33318906
_cell_length_c 14.39483428
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_chemical_formula_structural ... | 0.051375 | null | null | 0.000067 | 2,213.416998 | 51.633675 |
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16,
16,
16,
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] | [
1,
1,
1
] | alex<agm003447472> | La2CuS4 | P2_1/m | Cu-La-S | 14 | # generated using pymatgen
data_La2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76503625
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_chemical_formula_structural ... | 0.016166 | null | null | 0.000006 | 2,309.95269 | 59.307766 |
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1,
1,
1
] | alex<agm003348009> | La3(CuS3)2 | I4/mmm | Cu-La-S | 11 | # generated using pymatgen
data_La3(CuS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56381021
_cell_length_b 4.56381021
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_chemical_formula_struct... | 0.086446 | null | null | 0.000042 | 2,274.996588 | 71.993813 |
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4... | [
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9,
9,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | mp-560242 | NaMnF3 | Pnma | F-Mn-Na | 20 | # generated using pymatgen
data_NaMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61933100
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_chemical_formula_structural ... | 0 | 2.7474 | 59.866294 | -0.075036 | 1,451.762452 | 52.062504 |
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9,
9,
9,
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9,
9
] | [
1,
1,
1
] | alex<agm002147788> | NaMnF3 | R-3c | F-Mn-Na | 10 | # generated using pymatgen
data_NaMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78566643
_cell_length_b 5.78566643
_cell_length_c 5.82231260
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_chemical_formula_structural ... | 0.014859 | null | null | 0.072336 | 1,451.762452 | 54.677834 |
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25,
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9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002147790> | NaMnF3 | Cmcm | F-Mn-Na | 10 | # generated using pymatgen
data_NaMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18217861
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_chemical_formula_structural ... | 0.022231 | null | null | 0.077901 | 1,451.762452 | 57.78772 |
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25,
9,
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9
] | [
1,
1,
1
] | alex<agm002147789> | NaMnF3 | Pm-3m | F-Mn-Na | 5 | # generated using pymatgen
data_NaMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19162228
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_chemical_formula_structural ... | 0.095869 | null | null | 0.067892 | 1,451.762452 | 62.310619 |
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9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-561200 | Na3MnF6 | P2_1/c | F-Mn-Na | 20 | # generated using pymatgen
data_Na3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55910100
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004515 | 0.0873 | null | 0.030251 | 1,279.367861 | 40.083256 |
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9,
9,
9
] | [
1,
1,
1
] | alex<agm003503673> | Na2MnF6 | P4_2/mnm | F-Mn-Na | 18 | # generated using pymatgen
data_Na2MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01565655
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_cell_length_c 9.90995230
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.024067 | 1,362.740686 | 36.6679 |
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11,
11,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002270030> | Na2MnF6 | P-31m | F-Mn-Na | 9 | # generated using pymatgen
data_Na2MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62401970
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_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.030651 | null | null | 0.025598 | 1,362.740686 | 21.683228 |
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8,
8,
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8,
8,
8,
8
] | [
1,
1,
1
] | mp-1042954 | MgSn(GeO3)2 | C2/c | Ge-Mg-O-Sn | 20 | # generated using pymatgen
data_MgSn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57936817
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_cell_angle_alpha 88.31522332
_cell_angle_beta 78.33779043
_cell_angle_gamma 78.33779043
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.080948 | 2.028 | null | -0.000005 | 1,369.061863 | 50.531948 |
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25,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002149131> | Na3MnF7 | Cm | F-Mn-Na | 11 | # generated using pymatgen
data_Na3MnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40094860
_cell_length_b 5.40094860
_cell_length_c 5.81485275
_cell_angle_alpha 71.18227641
_cell_angle_beta 71.18227641
_cell_angle_gamma 88.41934600
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059879 | null | null | 0.019813 | 1,295.684407 | 36.168957 |
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9
] | [
1,
1,
1
] | alex<agm003493348> | NaMn2F6 | P2_1/c | F-Mn-Na | 18 | # generated using pymatgen
data_NaMn2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74952919
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_cell_angle_alpha 91.60862531
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.073382 | null | null | 0.074077 | 1,540.40026 | 59.284702 |
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45,
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8,
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8,
8,
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8,
8
] | [
1,
1,
1
] | mp-5146 | Zn(RhO2)2 | Fd-3m | O-Rh-Zn | 14 | # generated using pymatgen
data_Zn(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11774645
_cell_length_b 6.11774645
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_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0.9324 | 173.961479 | -0.000005 | 5,377.891555 | 177.883194 |
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45,
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45,
8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002175401> | Zn(RhO2)3 | Cmmm | O-Rh-Zn | 10 | # generated using pymatgen
data_Zn(RhO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09993155
_cell_length_b 6.23254624
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_cell_angle_alpha 108.47230610
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.063818 | null | null | 0.001263 | 5,619.834558 | 187.143738 |
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73,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002366340> | Yb3TaO6 | C2/m | O-Ta-Yb | 10 | # generated using pymatgen
data_Yb3TaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65328208
_cell_length_b 5.70656047
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033836 | null | null | 0.00747 | 3,172.884511 | 116.884178 |
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1,
1,
1
] | alex<agm002303110> | YbTaO3 | Imma | O-Ta-Yb | 10 | # generated using pymatgen
data_YbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57191978
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_chemical_formula_structural ... | 0.081312 | null | null | -0.000001 | 3,554.782106 | 162.54718 |
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8,
8,
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8,
8,
8,
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] | [
1,
1,
1
] | mp-5163 | LaRhO3 | Pnma | La-O-Rh | 20 | # generated using pymatgen
data_LaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52133000
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_chemical_formula_structural ... | 0 | 0.594 | 173.200207 | -0.000003 | 4,409.280966 | 170.318649 |
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1,
1,
1
] | alex<agm002297882> | LaRhO3 | Cmcm | La-O-Rh | 10 | # generated using pymatgen
data_LaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35244158
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_chemical_formula_structural ... | 0.060386 | null | null | -0 | 4,409.280966 | 168.543015 |
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1,
1,
1
] | alex<agm003724077> | LaRhO3 | Imma | La-O-Rh | 10 | # generated using pymatgen
data_LaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54440138
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_chemical_formula_structural ... | 0.039532 | null | null | -0 | 4,409.280966 | 177.13382 |
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1,
1,
1
] | alex<agm002172132> | LaRhO3 | R-3c | La-O-Rh | 10 | # generated using pymatgen
data_LaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48864961
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_chemical_formula_structural ... | 0.033895 | null | null | -0.000001 | 4,409.280966 | 179.028931 |
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] | [
1,
1,
1
] | alex<agm003225518> | MgSn(GeO3)2 | C2/c | Ge-Mg-O-Sn | 20 | # generated using pymatgen
data_MgSn(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74388740
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] | [
1,
1,
1
] | alex<agm003498860> | La(RhO3)2 | P-31m | La-O-Rh | 9 | # generated using pymatgen
data_La(RhO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14015979
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_chemical_formula_structura... | 0 | null | null | 0.023793 | 4,821.944857 | 100.875923 |
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] | [
1,
1,
1
] | alex<agm003738575> | LaRhO4 | C2/c | La-O-Rh | 12 | # generated using pymatgen
data_LaRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79701603
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.025411 | null | null | 0.021874 | 4,204.753833 | 98.175575 |
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8,
8,
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] | [
1,
1,
1
] | alex<agm003670647> | La(RhO2)4 | R-3m | La-O-Rh | 13 | # generated using pymatgen
data_La(RhO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25939517
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_chemical_formula_structural... | 0.038218 | null | null | 0.005456 | 5,582.098763 | 87.336609 |
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] | [
1,
1,
1
] | alex<agm002177463> | La4RhO7 | C2/m | La-O-Rh | 12 | # generated using pymatgen
data_La4RhO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97791917
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_chemical_formula_structural ... | 0.047339 | null | null | 0.00017 | 3,376.497678 | 121.821609 |
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] | [
1,
1,
1
] | mp-5141 | Na2SeO4 | Fddd | Na-O-Se | 14 | # generated using pymatgen
data_Na2SeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02154742
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] | [
1,
1,
1
] | alex<agm003440295> | Na2SeO4 | I-42m | Na-O-Se | 7 | # generated using pymatgen
data_Na2SeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64216572
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.017528 | null | null | 0.000002 | 1,085.083488 | 40.754456 |
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] | [
1,
1,
1
] | alex<agm002170079> | NaSeO2 | P2/c | Na-O-Se | 16 | # generated using pymatgen
data_NaSeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62168726
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019971 | null | null | 0 | 1,325.271973 | 23.752172 |
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] | [
1,
1,
1
] | alex<agm003555599> | Na3SeO4 | Pmn2_1 | Na-O-Se | 16 | # generated using pymatgen
data_Na3SeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90720339
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075949 | null | null | 0.009096 | 1,021.613801 | 43.936478 |
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1,
1
] | alex<agm003715387> | NaSeO3 | P1 | Na-O-Se | 10 | # generated using pymatgen
data_NaSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58538459
_cell_length_b 6.24617147
_cell_length_c 6.87562884
_cell_angle_alpha 105.28426384
_cell_angle_beta 100.81198256
_cell_angle_gamma 107.49914586
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.056954 | null | null | 0.00005 | 1,237.215719 | 23.890079 |
[
0.09075631986770585,
2.877701326547668,
0.16479890244089868,
0,
0,
0,
-0.4601922935381243,
2.89027496287713,
1.699311253814265,
0.5614059715375025,
1.3574731066941683,
-0.1899202710391265,
2.5933457823396693,
0.027234565354447134,
2.1741529344877324,
2.9162338687460605,
3.39888756920... | [
4.02658235707842,
0,
-2.217477116379061,
-1.2211856925358655,
3.836935102063557,
-2.2174771175591013,
0,
0,
4.76455203940998
] | [
4,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5046 | BeSO4 | I-4 | Be-O-S | 6 | # generated using pymatgen
data_BeSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59680000
_cell_length_b 4.59680000
_cell_length_c 4.76455204
_cell_angle_alpha 118.84199422
_cell_angle_beta 118.84199422
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 6.9502 | 35.903564 | 0.000004 | 952.774073 | 36.460655 |
[
2.8300958272124936,
0.9861922533353796,
1.146441384703367,
0.4783734004063142,
2.958576760006139,
1.1464413856965838,
1.654234613809404,
1.9723845066707593,
-1.6715580202966327,
0,
0,
0
] | [
4.005957040615583,
0,
-1.6715580212898498,
-0.6974878129967752,
3.9447690133415185,
-1.6715580193034159,
0,
0,
5.635998810993216
] | [
72,
72,
72,
81
] | [
1,
1,
1
] | mp-976106 | Hf3Tl | I4/mmm | Hf-Tl | 4 | # generated using pymatgen
data_Hf3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34071400
_cell_length_b 4.34071400
_cell_length_c 5.63599881
_cell_angle_alpha 112.64921992
_cell_angle_beta 112.64921992
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012986 | 0 | null | -0.000001 | 3,677.368811 | 108.734932 |
[
2.5708349571170004,
1.04913625606601,
2.2165930796150674e-16,
5.208795457117,
4.43221575393399,
3.7182180050000007,
0.09862279125299978,
3.74340713494935,
2.3525648256760246e-16,
2.736583291253,
1.7379448750506499,
3.7182180050000007,
0.0043895662719999175,
1.34381922147562,
5.5747502824... | [
5.275921,
0,
3.2305698826021516e-16,
-3.3563600970232057e-16,
5.48135201,
3.3563600970232057e-16,
0,
0,
7.43643601
] | [
20,
20,
67,
67,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1041234 | CaHo(NiO3)2 | Pmn2_1 | Ca-Ho-Ni-O | 20 | # generated using pymatgen
data_CaHo(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27592100
_cell_length_b 5.48135201
_cell_length_c 7.43643601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.060897 | 0 | null | 0.00935 | 1,901.279911 | 142.589035 |
[
3.884511105,
2.3955465126873423,
4.600486472490001,
1.2948370349999998,
5.044471699202258,
1.2068239946071089,
2.5896740699999996,
6.431554247342634,
5.020153343255012,
-6.175060831189463e-17,
1.0084639645469666,
0.787157123842098,
2.58967407,
1.0084639645469666,
0.7871571238420981,
-3... | [
5.17934814,
0,
3.1714360606603986e-16,
-4.555697244394307e-16,
7.4400182118896,
-1.862223162902891,
0,
0,
7.66953363
] | [
55,
55,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-542475 | CsFe2S3 | Cmcm | Cs-Fe-S | 12 | # generated using pymatgen
data_CsFe2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17934814
_cell_length_b 7.66953363
_cell_length_c 7.66953363
_cell_angle_alpha 104.05232288
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 3,081.053784 | 25.151302 |
[
4.886594205993025,
0.1414473396800627,
4.0141675899201354,
-0.4122596197278725,
6.497932488808224,
-1.0586655104611853,
3.330123503877211,
2.114021958934748,
0.01721573241008867,
1.1442110823879412,
4.525357869553538,
2.938286347048862,
0.794264528030245,
3.319689914244143,
-2.2275630918... | [
5.771611060409327,
0,
-2.2475485928706456,
-1.2972764741441751,
6.639379828488287,
-3.331351887264963,
0,
0,
8.53440255959456
] | [
55,
55,
55,
55,
26,
26,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002310950> | Cs2FeS2 | Ibam | Cs-Fe-S | 10 | # generated using pymatgen
data_Cs2FeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19378470
_cell_length_b 7.54070263
_cell_length_c 8.53440256
_cell_angle_alpha 116.21767916
_cell_angle_beta 111.27665618
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.007783 | null | null | 0.024485 | 4,502.959817 | 16.157091 |
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