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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79,
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79
] | [
1,
1,
1
] | alex<agm003316218> | Na5(TlAu)2 | Cmce | Au-Na-Tl | 18 | # generated using pymatgen
data_Na5(TlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35247683
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_chemical_formula_structur... | 0.075995 | null | null | 0.000043 | 3,387.342948 | 22.076792 |
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1,
1,
1
] | alex<agm003342932> | Na3(TlAu2)2 | C2/m | Au-Na-Tl | 9 | # generated using pymatgen
data_Na3(TlAu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88860418
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_chemical_formula_structu... | 0.084736 | null | null | -0.000258 | 2,749.152834 | 34.551807 |
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1,
1,
1
] | alex<agm003378821> | Na3(TlAu)4 | Immm | Au-Na-Tl | 11 | # generated using pymatgen
data_Na3(TlAu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03290971
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_chemical_formula_structu... | 0.050177 | null | null | -0.000229 | 3,664.853758 | 36.015797 |
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] | [
1,
1,
1
] | alex<agm003450425> | Tb(SmS2)2 | Cmcm | S-Sm-Tb | 14 | # generated using pymatgen
data_Tb(SmS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86036946
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16
] | [
1,
1,
1
] | alex<agm003616133> | TbSmS2 | R-3m | S-Sm-Tb | 4 | # generated using pymatgen
data_TbSmS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94190581
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_chemical_formula_structural ... | 0.02315 | null | null | -0.000084 | 2,739.347981 | 56.049332 |
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3.407285974058325... | [
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16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003568929> | Tb(SmS2)3 | P2_1/m | S-Sm-Tb | 20 | # generated using pymatgen
data_Tb(SmS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02912174
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16,
16,
16,
16,
16,
16,
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] | [
1,
1,
1
] | alex<agm003384640> | Tb3(SmS2)4 | C2/m | S-Sm-Tb | 15 | # generated using pymatgen
data_Tb3(SmS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91490411
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_cell_angle_gamma 119.95494240
_symmetry_Int_Tables_number 1
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] | [
38,
15,
15,
44,
44
] | [
1,
1,
1
] | mp-3804 | Sr(PRu)2 | I4/mmm | P-Ru-Sr | 5 | # generated using pymatgen
data_Sr(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06655200
_cell_length_b 4.06655200
_cell_length_c 6.32987955
_cell_angle_alpha 108.73664576
_cell_angle_beta 108.73664576
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | 0.000001 | 6,243.575194 | 81.43499 |
[
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] | [
68,
68,
31,
31,
31,
28
] | [
1,
1,
1
] | alex<agm003412900> | Er2Ga3Ni | Pmm2 | Er-Ga-Ni | 6 | # generated using pymatgen
data_Er2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56678061
_cell_length_b 4.32059644
_cell_length_c 7.47597763
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012344 | null | null | -0.000053 | 2,527.417891 | 83.815453 |
[
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3.3105397017512996,
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2.782970... | [
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] | [
38,
38,
1,
1,
1,
1,
1,
45
] | [
1,
1,
1
] | mp-35152 | Sr2H5Rh | I4mm | H-Rh-Sr | 8 | # generated using pymatgen
data_Sr2H5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35820200
_cell_length_b 5.35820200
_cell_length_c 5.44716166
_cell_angle_alpha 119.46121693
_cell_angle_beta 119.46121693
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.018774 | 0.5803 | null | 0.000001 | 4,849.850168 | 40.345627 |
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0.81976223953293... | [
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38,
38,
1,
1,
1,
1,
1,
1,
45,
45
] | [
1,
1,
1
] | alex<agm003068900> | SrH3Rh | Ama2 | H-Rh-Sr | 10 | # generated using pymatgen
data_SrH3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17499107
_cell_length_b 4.95224946
_cell_length_c 6.62273180
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.37298350
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.057317 | null | null | -0 | 5,700.570265 | 48.622997 |
[
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3.149811334741831,
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2.57908359... | [
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38,
38,
1,
1,
1,
1,
1,
1,
45,
45
] | [
1,
1,
1
] | alex<agm003068899> | SrH3Rh | C222_1 | H-Rh-Sr | 10 | # generated using pymatgen
data_SrH3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16431979
_cell_length_b 4.92165904
_cell_length_c 6.63616363
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.28594684
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056272 | null | null | -0 | 5,700.570265 | 47.650223 |
[
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0,
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0,
3.7986776
] | [
38,
1,
1,
1,
45
] | [
1,
1,
1
] | alex<agm003715246> | SrH3Rh | Pm-3m | H-Rh-Sr | 5 | # generated using pymatgen
data_SrH3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79867760
_cell_length_b 3.79867760
_cell_length_c 3.79867760
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 5,700.570265 | 58.410969 |
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0,
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3.07643901112006... | [
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38,
1,
1,
1,
1,
1,
1,
1,
45,
45
] | [
1,
1,
1
] | alex<agm003508338> | SrH7Rh2 | Cmmm | H-Rh-Sr | 10 | # generated using pymatgen
data_SrH7Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64517851
_cell_length_b 5.34849427
_cell_length_c 5.34849427
_cell_angle_alpha 119.73882639
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 6,506.974382 | 94.492607 |
[
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1... | [
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] | [
38,
1,
1,
1,
1,
1,
1,
1,
1,
45,
45
] | [
1,
1,
1
] | alex<agm003535517> | Sr(H4Rh)2 | Cmmm | H-Rh-Sr | 11 | # generated using pymatgen
data_Sr(H4Rh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86223418
_cell_length_b 5.11789741
_cell_length_c 5.11789741
_cell_angle_alpha 116.82552308
_cell_angle_beta 89.96560607
_cell_angle_gamma 89.96560607
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.043107 | null | null | 0.000001 | 6,506.974382 | 112.86161 |
[
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3.912458598832733... | [
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1,
1
] | alex<agm002153687> | Sr2H6Rh | Fm-3m | H-Rh-Sr | 9 | # generated using pymatgen
data_Sr2H6Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38767340
_cell_length_b 5.38767340
_cell_length_c 5.38767340
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000001 | 4,849.850168 | 44.376801 |
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38,
38,
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1,
1,
1,
1,
1,
1,
1,
45,
45
] | [
1,
1,
1
] | alex<agm002216034> | SrH4Rh | Cmcm | H-Rh-Sr | 12 | # generated using pymatgen
data_SrH4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96139636
_cell_length_b 5.18723111
_cell_length_c 6.62482394
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.39642526
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000001 | 5,700.570265 | 50.800304 |
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1,
1,
1,
1,
1,
1,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003458953> | Sr(H2Rh)2 | Fd-3m | H-Rh-Sr | 14 | # generated using pymatgen
data_Sr(H2Rh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94940096
_cell_length_b 5.94940096
_cell_length_c 5.96961762
_cell_angle_alpha 119.73077231
_cell_angle_beta 119.73077231
_cell_angle_gamma 90.27383779
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.075321 | null | null | 0.000025 | 6,506.974382 | 132.760193 |
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0,
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38,
38,
1,
1,
45
] | [
1,
1,
1
] | alex<agm003407228> | Sr2H2Rh | I4/mmm | H-Rh-Sr | 5 | # generated using pymatgen
data_Sr2H2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26816599
_cell_length_b 5.26816599
_cell_length_c 5.31018288
_cell_angle_alpha 119.73859955
_cell_angle_beta 119.73859955
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.042195 | null | null | 0.000158 | 4,849.850168 | 37.36871 |
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6.28519307250000... | [
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31,
31,
31,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | alex<agm002296910> | Er2Ga3Ni | P6_3/mmc | Er-Ga-Ni | 12 | # generated using pymatgen
data_Er2Ga3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47419473
_cell_length_b 5.47419473
_cell_length_c 8.38025743
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.08365 | null | null | 0.000359 | 2,527.417891 | 91.843307 |
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] | [
57,
27,
27,
15,
15
] | [
1,
1,
1
] | mp-4402 | La(CoP)2 | I4/mmm | Co-La-P | 5 | # generated using pymatgen
data_La(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78791962
_cell_length_b 3.78791962
_cell_length_c 6.20706890
_cell_angle_alpha 107.76595492
_cell_angle_beta 107.76595492
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | null | 3,340.802712 | 111.392067 |
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] | [
57,
57,
27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm002232248> | La(CoP)2 | P4/nmm | Co-La-P | 10 | # generated using pymatgen
data_La(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05763787
_cell_length_b 4.05763787
_cell_length_c 9.29742578
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03671 | null | null | 0.007761 | 3,340.802712 | 124.055557 |
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27,
27,
27,
27,
27,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-9552 | LaCo5P3 | Cmcm | Co-La-P | 18 | # generated using pymatgen
data_LaCo5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63145741
_cell_length_b 6.01315223
_cell_length_c 11.43225302
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.57533597
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | null | 3,229.11134 | 166.855606 |
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57,
57,
57,
27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm002349313> | LaCoP | P2_13 | Co-La-P | 12 | # generated using pymatgen
data_LaCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08533099
_cell_length_b 6.08533099
_cell_length_c 6.08533099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0.045901 | null | null | -0.000036 | 3,267.710498 | 85.79567 |
[
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4.455203061648464,
0.99102... | [
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4.2918724221800035e-16,
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0,
8.43591381
] | [
57,
57,
57,
57,
27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm002232831> | LaCoP | Pnma | Co-La-P | 12 | # generated using pymatgen
data_LaCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96410594
_cell_length_b 7.00915958
_cell_length_c 8.43591381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0.083099 | null | null | 0.001979 | 3,267.710498 | 77.438812 |
[
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2.025762676266621,
1.182199042959354,
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4.142433913... | [
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0,
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] | [
57,
57,
27,
27,
15,
15
] | [
1,
1,
1
] | alex<agm002178307> | LaCoP | I4_1md | Co-La-P | 6 | # generated using pymatgen
data_LaCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05142627
_cell_length_b 4.05142627
_cell_length_c 7.38151249
_cell_angle_alpha 105.92808643
_cell_angle_beta 105.92808643
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038938 | null | null | 0.000469 | 3,267.710498 | 93.877022 |
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2.110360130000001,
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0,
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] | [
57,
57,
27,
27,
15,
15
] | [
1,
1,
1
] | alex<agm002178308> | LaCoP | P6_3/mmc | Co-La-P | 6 | # generated using pymatgen
data_LaCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96600018
_cell_length_b 3.96600018
_cell_length_c 8.44144052
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028368 | null | null | 0.010947 | 3,267.710498 | 88.078346 |
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] | [
57,
27,
15
] | [
1,
1,
1
] | alex<agm002349311> | LaCoP | P-6m2 | Co-La-P | 3 | # generated using pymatgen
data_LaCoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96303788
_cell_length_b 3.96303788
_cell_length_c 4.24977540
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062123 | null | null | 0.00789 | 3,267.710498 | 87.319557 |
[
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0.97... | [
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] | [
57,
57,
57,
57,
57,
57,
27,
15,
15
] | [
1,
1,
1
] | alex<agm002306066> | La6CoP2 | P-62m | Co-La-P | 9 | # generated using pymatgen
data_La6CoP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17234916
_cell_length_b 8.06876522
_cell_length_c 8.06876522
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077262 | null | null | 0.003884 | 3,205.124538 | 65.584801 |
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] | [
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0,
0,
5.83883928
] | [
57,
57,
27,
15
] | [
1,
1,
1
] | alex<agm003176241> | La2CoP | Amm2 | Co-La-P | 4 | # generated using pymatgen
data_La2CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12027090
_cell_length_b 4.15696277
_cell_length_c 5.83883928
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.63843434
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071004 | null | null | 0.000053 | 3,204.357841 | 74.19101 |
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4.55... | [
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31,
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28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | mp-1225816 | ErGa2Ni3 | P-62m | Er-Ga-Ni | 18 | # generated using pymatgen
data_ErGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08528079
_cell_length_b 8.75687036
_cell_length_c 8.75687036
_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 | null | 2,169.848206 | 118.440933 |
[
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4.9780704014352... | [
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] | [
38,
59,
59,
59,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003559865> | SrPr3Se4 | Cmmm | Pr-Se-Sr | 8 | # generated using pymatgen
data_SrPr3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27310792
_cell_length_b 7.46801987
_cell_length_c 7.46801987
_cell_angle_alpha 109.32333941
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.021946 | null | null | 0.0001 | 2,630.64875 | 54.821148 |
[
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38,
59,
34,
34
] | [
1,
1,
1
] | alex<agm003615880> | SrPrSe2 | R-3m | Pr-Se-Sr | 4 | # generated using pymatgen
data_SrPrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31281992
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_cell_length_c 7.62992139
_cell_angle_alpha 73.58303759
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03075 | null | null | 0.000089 | 2,586.952502 | 50.618324 |
[
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38,
38,
59,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003429374> | Sr2PrSe3 | Immm | Pr-Se-Sr | 6 | # generated using pymatgen
data_Sr2PrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35992964
_cell_length_b 6.18930240
_cell_length_c 7.60091892
_cell_angle_alpha 114.02540809
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.040015 | null | null | -0.000003 | 2,554.312999 | 46.741089 |
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34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003681739> | SrPr5Se8 | I-4 | Pr-Se-Sr | 14 | # generated using pymatgen
data_SrPr5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85152181
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.0177 | null | null | 0.000315 | 2,561.471133 | 54.267475 |
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58,
58,
16,
8,
8
] | [
1,
1,
1
] | mp-3972 | Ce2SO2 | P-3m1 | Ce-O-S | 5 | # generated using pymatgen
data_Ce2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95229188
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.021741 | 2,662.778924 | 113.27993 |
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3.43451947... | [
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58,
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58,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170380> | Ce2SO2 | P6_3/mmc | Ce-O-S | 10 | # generated using pymatgen
data_Ce2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95404922
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026335 | null | null | 0.021504 | 2,662.778924 | 111.14595 |
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16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002176822> | CeSO | P2_13 | Ce-O-S | 12 | # generated using pymatgen
data_CeSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11516376
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_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | 0.035082 | null | null | -0.000001 | 2,521.114314 | 87.416306 |
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58,
58,
16,
16,
8,
8
] | [
1,
1,
1
] | alex<agm002176821> | CeSO | P4/nmm | Ce-O-S | 6 | # generated using pymatgen
data_CeSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89356560
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | 0 | null | null | 0.000074 | 2,521.114314 | 112.414421 |
[
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] | [
58,
58,
16,
16,
8,
8
] | [
1,
1,
1
] | alex<agm003609837> | CeSO | Cmcm | Ce-O-S | 6 | # generated using pymatgen
data_CeSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77412274
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_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.08547 | null | null | -0.000002 | 2,521.114314 | 104.99295 |
[
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] | [
58,
58,
16,
8
] | [
1,
1,
1
] | alex<agm001928784> | Ce2SO | R-3m | Ce-O-S | 4 | # generated using pymatgen
data_Ce2SO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73444892
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_cell_angle_alpha 73.66042379
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.082282 | null | null | 0.000053 | 2,768.181131 | 87.870285 |
[
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] | [
56,
56,
56,
7,
7
] | [
1,
1,
1
] | alex<agm002162975> | Ba3N2 | P-3m1 | Ba-N | 5 | # generated using pymatgen
data_Ba3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04659181
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_cell_length_c 10.98164707
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.080178 | null | null | -0.001047 | 2,185.398269 | 35.123039 |
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68,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003409814> | ErGa2Ni3 | P6_3/mmc | Er-Ga-Ni | 12 | # generated using pymatgen
data_ErGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12136228
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_cell_length_c 12.00801572
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.031206 | null | null | 0.000105 | 2,169.848206 | 131.482986 |
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7.441796347701059... | [
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58,
58,
58,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003561264> | Ce3SO4 | P4/mmm | Ce-O-S | 8 | # generated using pymatgen
data_Ce3SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89733902
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_cell_length_c 8.86314422
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033106 | null | null | 0.014843 | 2,647.394535 | 130.756409 |
[
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2.68692... | [
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58,
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58,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002303182> | Ce4S3O4 | Amm2 | Ce-O-S | 11 | # generated using pymatgen
data_Ce4S3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80315111
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 107.35777966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089278 | null | null | 0.010096 | 2,588.794996 | 103.202446 |
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16,
8,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002229352> | CeSO4 | P2_1/m | Ce-O-S | 12 | # generated using pymatgen
data_CeSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20220936
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.049521 | null | null | -0 | 2,110.366477 | 42.087627 |
[
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2.995641318... | [
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75,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003658967> | Rb4ReO5 | I4 | O-Rb-Re | 10 | # generated using pymatgen
data_Rb4ReO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02341549
_cell_length_b 6.70427618
_cell_length_c 6.70427618
_cell_angle_alpha 78.35774314
_cell_angle_beta 63.30622658
_cell_angle_gamma 63.30622658
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.014428 | null | null | 0.00464 | 4,449.628599 | 29.809731 |
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75,
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8,
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8
] | [
1,
1,
1
] | alex<agm002230236> | Rb5ReO6 | C2/m | O-Rb-Re | 12 | # generated using pymatgen
data_Rb5ReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52462871
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_cell_angle_alpha 119.83157605
_cell_angle_beta 100.10048986
_cell_angle_gamma 100.10048986
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | -0 | 4,547.318525 | 40.56916 |
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1.6572522327967694,
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6.... | [
3.86082817814098,
0,
-1.0269522838553,
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3.851152661768418,
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0,
0,
7.770869920691725
] | [
37,
37,
75,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm001077127> | Rb2ReO4 | I4/mmm | O-Rb-Re | 7 | # generated using pymatgen
data_Rb2ReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99507512
_cell_length_b 3.99507512
_cell_length_c 7.77086992
_cell_angle_alpha 104.89536174
_cell_angle_beta 104.89536174
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.033864 | null | null | 0.000405 | 3,970.401068 | 68.236 |
[
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5.580434257979368,
9.412652579957133,
1.1394895013382507,
3.1328505035639282,
1.807125678049953,
4.4141214958831725,
3.1328505035639282,
3.6870940955537557,
1.1702837677983555,
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5.545437461150378,
3.2746319945449214,
0,
1.8799684175038027,
4.4141214... | [
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3.614251356099906,
0,
0,
7.58390185
] | [
3,
3,
3,
3,
48,
48,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-38008 | Li2CdCl4 | Imma | Cd-Cl-Li | 14 | # generated using pymatgen
data_Li2CdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55181990
_cell_length_b 7.58390185
_cell_length_c 7.58390185
_cell_angle_alpha 61.53845330
_cell_angle_beta 60.13983779
_cell_angle_gamma 60.13983779
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012312 | 3.6297 | null | null | 1,555.945245 | 24.684441 |
[
2.81087437,
0,
2.845806575,
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0,
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4.199941247539069,
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1.5044318324929398,
1.42180749246093,
4.199941247539069,
4.187181317507061,
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... | [
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3.4423283000258333e-16,
0,
0,
5.69161315
] | [
3,
3,
48,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003449760> | Li2CdCl4 | P-42m | Cd-Cl-Li | 7 | # generated using pymatgen
data_Li2CdCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62174874
_cell_length_b 5.62174874
_cell_length_c 5.69161315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024081 | null | null | -0.000003 | 1,555.945245 | 9.514415 |
[
0.43415400296807616,
6.01941790186279,
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2.80807358686279,
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2.7063624577982,
1.3317851614831826,
0.0492925937899788,
6.354078599491222,
0.44555308798945803,
1.9553447782972242,
2.12577777492222... | [
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6.42268863,
3.9327625363247993e-16,
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0,
9.89307273
] | [
3,
3,
48,
48,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003707595> | LiCdCl3 | Cmc2_1 | Cd-Cl-Li | 10 | # generated using pymatgen
data_LiCdCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05888795
_cell_length_b 6.42268863
_cell_length_c 9.89307273
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.83757058
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03122 | null | null | -0.000163 | 1,483.423493 | 13.865126 |
[
0,
0,
0,
4.336685732348356,
0.6401466388052892,
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5.480479645312573,
3.8752843673528647,
5.530250929357961,
2.1683428878576043,
1.5332499599417357,
3... | [
6.505028663572823,
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3,
3,
3,
48,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003680540> | Li5CdCl8 | F-43m | Cd-Cl-Li | 14 | # generated using pymatgen
data_Li5CdCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51136010
_cell_length_b 7.51136010
_cell_length_c 7.51136010
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099202 | null | null | 0.00335 | 1,665.346381 | 21.504745 |
[
2.2579285643810185,
5.135179351784664,
7.678175479996613,
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2.314533371693299,
4.046008204972415,
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10.40793302829242,
3.0775468218432005,
5.303882086836851,
4.596895302751069,
2.4258764876802794,
2.0355652599818743,
7.046790688499939... | [
4.016152236356881,
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1.0682934792233791,
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7.463121190903175,
2.444353775719677,
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8.08332638
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68,
68,
68,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28,
28
] | [
1,
1,
1
] | mp-1225820 | Er3Ga8Ni3 | Cm | Er-Ga-Ni | 14 | # generated using pymatgen
data_Er3Ga8Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15580675
_cell_length_b 7.99518172
_cell_length_c 8.08332638
_cell_angle_alpha 72.19801100
_cell_angle_beta 75.10429019
_cell_angle_gamma 74.93620058
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.041696 | 0 | null | null | 2,330.303166 | 80.121017 |
[
5.337442064113567,
6.038626364360042,
5.546832502500001,
1.0674884128227133,
3.0193131821800203,
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1.8489441674999998,
5.337442064113567,
6.038626364360042,
9.244720837500001,
2.134976825645427,
6.038626364360042,
7.39577667,
4.269953... | [
6.404930476936281,
0,
3.697888335000001,
2.134976825645427,
6.038626364360042,
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0,
0,
7.39577667
] | [
3,
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3,
3,
3,
3,
48,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003696203> | Li6CdCl8 | Fm-3m | Cd-Cl-Li | 15 | # generated using pymatgen
data_Li6CdCl8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39577667
_cell_length_b 7.39577667
_cell_length_c 7.39577667
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033637 | null | null | 0.000001 | 1,705.542393 | 27.191483 |
[
1.6063601798984457,
2.458196529502326,
1.8408168050000002,
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9.836119263573831e-17,
1.589168982590825e-8,
4.161264676453926,
1.8408168050000004,
1.60636016390432,
0.7764801788540489,
5... | [
3.21272036,
0,
1.9672238527147663e-16,
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4.937744855307975,
3.179469266050554e-16,
0,
0,
7.36326722
] | [
20,
20,
77,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-4243 | CaIrO3 | Cmcm | Ca-Ir-O | 10 | # generated using pymatgen
data_CaIrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21272036
_cell_length_b 5.19246736
_cell_length_c 7.36326722
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.02087977
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 6,540.618181 | 178.759552 |
[
1.3055446724999997,
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2.7781102149999994,
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2.7781102149999977,
1.3055446724999995,
4.811828041406097,
2.778110214999997,
5.22217869,
4.811828041406097,
1.200654396224128,
... | [
5.22217869,
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4.811828041406097,
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0,
0,
5.556220429999999
] | [
20,
20,
77,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002300857> | CaIrO3 | P6_322 | Ca-Ir-O | 10 | # generated using pymatgen
data_CaIrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22217869
_cell_length_b 5.55622043
_cell_length_c 5.55622043
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.030462 | null | null | -0.000001 | 6,540.618181 | 128.436966 |
[
2.0161963953331594,
4.106608679184691,
4.552317083541925,
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0.7446201264580765,
2.0363557456584154e-8,
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2.0363557456584154e-8,
1.6720369572085856,
9.849254293541925,
2.016196415466282,
3.8673980025194403,
7.945405... | [
4.03239283,
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2.4691284860821185e-16,
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5.778645636393277,
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0,
0,
10.59387442
] | [
20,
20,
20,
20,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003472701> | Ca2IrO5 | Cmcm | Ca-Ir-O | 16 | # generated using pymatgen
data_Ca2IrO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03239283
_cell_length_b 6.12027723
_cell_length_c 10.59387442
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.23411789
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.084562 | null | null | 0.024305 | 5,418.756421 | 102.939445 |
[
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1.655046386195511,
0.45246736259333015,
3.6542812531357782,
6.035636361609892,
2.8604649633329355,
4.631572388405... | [
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] | [
20,
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77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003570898> | Ca3IrO6 | R-3 | Ca-Ir-O | 20 | # generated using pymatgen
data_Ca3IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58427059
_cell_length_b 6.58427059
_cell_length_c 6.58427059
_cell_angle_alpha 91.79768793
_cell_angle_beta 91.79768793
_cell_angle_gamma 91.79768793
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.021051 | 4,841.563198 | 97.744026 |
[
3.701522718756562,
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2.6155891900929475,
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1.381523025844229,
5.623718011605419,
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2.4166486400802976,
1.29941... | [
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6.414138743050244,
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] | [
38,
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58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-36819 | Sr(CeSe2)2 | I-42d | Ce-Se-Sr | 14 | # generated using pymatgen
data_Sr(CeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85390050
_cell_length_b 7.85390050
_cell_length_c 7.85390050
_cell_angle_alpha 109.50801993
_cell_angle_beta 109.45282412
_cell_angle_gamma 109.45282412
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0 | null | 0.010726 | 2,532.829403 | 42.458168 |
[
2.119615356341038,
1.6060668305742947,
10.7539437225,
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5.437717372183406,
3.5846479075000004,
2.1364336030635914e-8,
1.8643264739899854,
6.191101321550607,
2.1196153142710905,
5.179457728767716,
13.360397136550606,
2.1364336030635914e-8,
1.8643264739899854,
0.97819... | [
4.23923067,
0,
2.595780135431395e-16,
-2.1196153343645743,
7.043784202757701,
4.504123110877538e-16,
0,
0,
14.33859163
] | [
38,
38,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003453341> | Sr(CeSe2)2 | Cmcm | Ce-Se-Sr | 14 | # generated using pymatgen
data_Sr(CeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23923067
_cell_length_b 7.35579126
_cell_length_c 14.33859163
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.74759017
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.041851 | null | null | 0.009345 | 2,532.829403 | 38.415562 |
[
0.5605153469133148,
4.121124202115885,
1.2531216638876277,
2.243085244444122,
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0,
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3.9256551419749286,
1.3737080673719615,
1.2531216648217147,
2.816616766674296,
0.015315745984743556,
-1.226310843909694,
3.377132113587611,
4.136439948100628,... | [
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0,
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5.494832269487846,
-2.508532326112372,
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0,
7.523307979065914
] | [
38,
38,
58,
58,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003615882> | SrCeSe2 | I4_1/amd | Ce-Se-Sr | 8 | # generated using pymatgen
data_SrCeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14368965
_cell_length_b 6.14368965
_cell_length_c 7.52330798
_cell_angle_alpha 114.09874034
_cell_angle_beta 114.09874034
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.07281 | null | null | 0.012961 | 2,585.899351 | 43.843689 |
[
3.003433436182319,
1.8338267158173398,
5.023390247496764,
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0,
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0.9273255692653406,
2.45363076291644,
4.4880970797035165,
2.740327862369339,
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] | [
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3.6676534316346796,
1.210933127496764,
0,
0,
7.62491424
] | [
38,
58,
34,
34
] | [
1,
1,
1
] | alex<agm001943349> | SrCeSe2 | R-3m | Ce-Se-Sr | 4 | # generated using pymatgen
data_SrCeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29726919
_cell_length_b 4.29726919
_cell_length_c 7.62491424
_cell_angle_alpha 73.63285500
_cell_angle_beta 73.63285500
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063197 | null | null | 0.012521 | 2,585.899351 | 45.917229 |
[
2.126932585,
0,
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3.5005838031587255,
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0,
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1.788322033981851,
1.268742682784494,
2.126932585,
1.7659620549391748,
4.92851296... | [
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2.6047411822224556e-16,
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7.001167606317451,
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0,
0,
7.41767716
] | [
38,
58,
58,
58,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003559869> | SrCe3Se4 | Cmmm | Ce-Se-Sr | 8 | # generated using pymatgen
data_SrCe3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25386517
_cell_length_b 7.41767716
_cell_length_c 7.41767716
_cell_angle_alpha 109.29165871
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.04869 | null | null | 0.015044 | 2,629.295661 | 44.383232 |
[
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2.4219304,
2.4219304000000004,
1.747866875,
0,
1.0702597869022184e-16
] | [
3.49573375,
0,
2.1405195738044368e-16,
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4.8438608,
2.966009312117669e-16,
0,
0,
4.8438608
] | [
68,
68,
31,
28
] | [
1,
1,
1
] | alex<agm001218059> | Er2GaNi | P4/mmm | Er-Ga-Ni | 4 | # generated using pymatgen
data_Er2GaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49573375
_cell_length_b 4.84386080
_cell_length_c 4.84386080
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078571 | null | null | 0.000001 | 2,716.409928 | 91.424744 |
[
0,
0,
0,
1.218378240279237,
0.8615235157515814,
2.1102930150000003,
2.436756480558474,
1.7230470315031627,
4.220586030000001
] | [
3.6551347208377107,
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2.1102930149999994,
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3.446094063006324,
2.110293015,
0,
0,
4.220586029999999
] | [
73,
27,
51
] | [
1,
1,
1
] | mp-31459 | TaCoSb | F-43m | Co-Sb-Ta | 3 | # generated using pymatgen
data_TaCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22058603
_cell_length_b 4.22058603
_cell_length_c 4.22058603
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.098256 | 0 | 163.260384 | 0.00001 | 3,986.420653 | 163.733322 |
[
2.07084781,
1.1956045405542464,
1.9942206475000008,
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2.3912090811084936,
5.9826619425,
2.07084781,
1.1956045405542464,
4.720725418499247,
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2.3912090811084936,
0.7322841234992463,
2.07084781,
1.1956045405542464,
7.244598466500755,
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4.14169562,
0,
1.1732468818664134e-15,
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3.58681362166274,
2.5360571420378063e-16,
0,
0,
7.97688259
] | [
73,
73,
27,
27,
27,
27,
51,
51
] | [
1,
1,
1
] | alex<agm002205596> | TaCo2Sb | P6_3/mmc | Co-Sb-Ta | 8 | # generated using pymatgen
data_TaCo2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14169562
_cell_length_b 4.14169562
_cell_length_c 7.97688259
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046797 | null | null | 0.003843 | 3,806.16027 | 199.787613 |
[
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3.7387945139973984,
5.186601526445909,
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2.83739326,
2.5933007507829955,
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0.9014012630645248,
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1.5860595256482732,
1.802802526073645,
2.593300749751222,
3.1744116942360425,
0.90140... | [
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1.8028025261290497,
2.5933007492357083,
4.760471219884316,
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0,
5.67478652
] | [
11,
11,
11,
11,
44,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-37255 | Na2RuO3 | C2/m | Na-O-Ru | 12 | # generated using pymatgen
data_Na2RuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49098644
_cell_length_b 5.49543622
_cell_length_c 5.67478652
_cell_angle_alpha 80.55927018
_cell_angle_beta 70.83314146
_cell_angle_gamma 60.02678182
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 4,386.356261 | 94.807907 |
[
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3.5335729452825246,
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2.463905456083779,
4.266664325163788,
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3.5837886376234005,
1.1128394091177496,
2.7777575699289048,
0.6489972689796183,
1.9074670378664664,
1.9636789... | [
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0,
5.51040101
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11,
11,
11,
11,
44,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003413963> | Na2RuO3 | C2/c | Na-O-Ru | 12 | # generated using pymatgen
data_Na2RuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41772050
_cell_length_b 5.51040101
_cell_length_c 5.51040101
_cell_angle_alpha 116.51869167
_cell_angle_beta 101.69463346
_cell_angle_gamma 101.69463346
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.079968 | null | null | 0.029428 | 4,386.356261 | 96.755112 |
[
0,
0,
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2.1841501495710722,
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2.0595503350005058,
3.3399325159192976,
2.035182341304363,
5.294506056994031
] | [
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2.661816545081198,
0.8632614359972681,
0,
0,
5.62753352
] | [
11,
44,
8,
8
] | [
1,
1,
1
] | mp-7240 | NaRuO2 | R-3m | Na-O-Ru | 4 | # generated using pymatgen
data_NaRuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11706037
_cell_length_b 3.11706037
_cell_length_c 5.62753352
_cell_angle_alpha 73.92190613
_cell_angle_beta 73.92190613
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095479 | 0 | null | 0.022291 | 5,357.310967 | 114.796379 |
[
0,
0,
0,
3.522985602149707,
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3.2585288164306574,
1.679044266894915,
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1.5568985341724275,
4.018099777488716,
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4.9039790780415276,
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0,
7.107847768298896
] | [
11,
11,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003740783> | NaRuO4 | I4_1/a | Na-O-Ru | 12 | # generated using pymatgen
data_NaRuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37173943
_cell_length_b 5.37173943
_cell_length_c 7.10784777
_cell_angle_alpha 112.20204533
_cell_angle_beta 112.20204533
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.011318 | 4,530.817845 | 43.989323 |
[
1.7306830644921092,
3.0845087150143473,
6.917146775228325,
0.6025494395308575,
0.7589708261017504,
4.542275239874524,
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2.261198771149672,
2.3853896688692644,
3.9577442706071544,
4.586736660062269,
4.760261204223065,
1.6093895290723481,
0,
0.3902686222342186,
3.400843... | [
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1.3415146519933157,
5.345707486164019,
1.4949309096291519,
0,
0,
7.02706829
] | [
11,
11,
11,
11,
44,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002173510> | Na4RuO4 | C2/m | Na-O-Ru | 9 | # generated using pymatgen
data_Na4RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31206537
_cell_length_b 5.71061017
_cell_length_c 7.02706829
_cell_angle_alpha 74.82421599
_cell_angle_beta 76.36918593
_cell_angle_gamma 73.14250799
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07321 | null | null | 0.016569 | 3,449.207485 | 61.50177 |
[
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3.1238018220282235,
3.3293611378869055,
2.067714816049804e-8,
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3.2059676,
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2.2246162513144085,
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1.3807555044091127,
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0,
0,
2.160540... | [
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0,
2.724369145400752e-16,
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5.07236366378933,
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0,
0,
6.4119352
] | [
11,
11,
11,
11,
11,
44,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003672636> | Na5RuO5 | C2/m | Na-O-Ru | 11 | # generated using pymatgen
data_Na5RuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44923246
_cell_length_b 5.79430556
_cell_length_c 6.41193520
_cell_angle_alpha 107.07992088
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.57742042
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.050417 | null | null | 0.020728 | 3,060.75818 | 64.527504 |
[
2.7131005508992145,
5.394451760877844,
4.96444399376875e-16,
0.26341148167982975,
4.331481382076254,
5.8763974148074505,
2.7159611066798304,
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0.26055092589921497,
1.035657589122156,
3.871758055,
2.7159611066798304,
2.098627967923746,
2.0046393598074506... | [
4.90509925,
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3.0035070480062917e-16,
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6.43010935,
3.937306416822484e-16,
0,
0,
7.74351611
] | [
11,
11,
11,
11,
11,
11,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003555541> | Na3RuO4 | Pmn2_1 | Na-O-Ru | 16 | # generated using pymatgen
data_Na3RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90509925
_cell_length_b 6.43010935
_cell_length_c 7.74351611
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095277 | null | null | 0.008041 | 3,738.912217 | 50.07486 |
[
0,
0,
0,
2.529882734843453,
1.4962912101189894,
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0.3574632518776456,
6.090959075942815,
4.455377698676518,
2.635119168360333,
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] | [
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2.9925824202379787,
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0,
0,
9.24934056
] | [
81,
27,
34,
34
] | [
1,
1,
1
] | alex<agm002761811> | TlCoSe2 | R-3m | Co-Se-Tl | 4 | # generated using pymatgen
data_TlCoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47682109
_cell_length_b 3.47682109
_cell_length_c 9.24934056
_cell_angle_alpha 79.16684635
_cell_angle_beta 79.16684635
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072408 | null | null | -0 | 4,243.837126 | 35.870167 |
[
1.4186014603398345,
1.0031027124074356,
2.457089804999999,
4.255804381019504,
3.00930813722231,
7.371269414999999,
0,
0,
0,
2.83720292067967,
2.006205424814873,
4.91417961
] | [
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2.4570898049999994,
1.418601460339834,
4.012410849629746,
2.457089805,
0,
0,
4.914179609999999
] | [
68,
68,
31,
28
] | [
1,
1,
1
] | alex<agm002226969> | Er2GaNi | Fm-3m | Er-Ga-Ni | 4 | # generated using pymatgen
data_Er2GaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91417961
_cell_length_b 4.91417961
_cell_length_c 4.91417961
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083475 | null | null | -0.000006 | 2,716.409928 | 91.573685 |
[
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1.5636213260194571,
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3.751116882378453,
2.248552638552848,
7.819006153386104,
1.4658624785792254,
0.8786900134860665,
1.7065715725515953
] | [
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3.1272426520389143,
0.8492015629688494,
0,
0,
7.8271746
] | [
81,
27,
34,
34
] | [
1,
1,
1
] | alex<agm002206526> | TlCoSe2 | R-3m | Co-Se-Tl | 4 | # generated using pymatgen
data_TlCoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64605236
_cell_length_b 3.64605236
_cell_length_c 7.82717460
_cell_angle_alpha 76.53155157
_cell_angle_beta 76.53155157
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.058825 | null | null | -0.000004 | 4,243.837126 | 30.46324 |
[
2.596846921738656,
1.5571101915790857,
4.795224468482929,
1.7425246109409314,
1.044845118924792,
8.347931885527315,
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2.964609312644448,
2.830927010393836,
3.753828506390162,
2.250854517380161,
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] | [
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0,
0,
7.79711829
] | [
81,
27,
34,
34
] | [
1,
1,
1
] | alex<agm005111351> | TlCoSe2 | R3m | Co-Se-Tl | 4 | # generated using pymatgen
data_TlCoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64602199
_cell_length_b 3.64602199
_cell_length_c 7.79711829
_cell_angle_alpha 76.47876445
_cell_angle_beta 76.47876445
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043874 | null | null | 0.001602 | 4,243.837126 | 34.864334 |
[
3.3662377312282246,
1.1387823930966339,
1.2970369268841164,
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2.005820013860022,
0.39069801855316616,
3.1007985624948593,
4.954586810318734,
0.73315038224039... | [
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4.5551295723865355,
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0,
0,
5.76029141
] | [
67,
67,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-4104 | HoPO4 | I4_1/amd | Ho-O-P | 12 | # generated using pymatgen
data_HoPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76029141
_cell_length_b 5.76029141
_cell_length_c 5.76029141
_cell_angle_alpha 105.95196515
_cell_angle_beta 105.95196515
_cell_angle_gamma 116.76532430
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 5.9209 | null | -0 | 2,698.131743 | 95.306061 |
[
0,
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6.158882067216855,
1.889145205,
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4.057538792783144,
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2.051431145,
1.7244923036192716,
1.889145205,
0,
8.491928556380728,
-1.25613929269771... | [
3.77829041,
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2.3135356284278205e-16,
-2.5122785853954397e-16,
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2.5122785853954397e-16,
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0,
10.21642086
] | [
67,
67,
67,
67,
15,
15,
8,
8
] | [
1,
1,
1
] | alex<agm003627061> | Ho2PO | Pmmn | Ho-O-P | 8 | # generated using pymatgen
data_Ho2PO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77829041
_cell_length_b 4.10286229
_cell_length_c 10.21642086
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.044845 | null | null | 0.000323 | 3,154.000156 | 80.606232 |
[
2.742991080814955,
1.6750556121267686,
4.585679661127541,
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1.3970821612093194,
0.8531527248133024,
2.205838092464848,
4.08890000042059,
2.4969584994402343,
6.965521229790235
] | [
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1.1075236261275414,
1.72008899289283,
3.350111224253537,
1.1075236261275414,
0,
0,
6.95631207
] | [
47,
33,
34,
34
] | [
1,
1,
1
] | mp-4483 | AgAsSe2 | R-3m | Ag-As-Se | 4 | # generated using pymatgen
data_AgAsSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92537386
_cell_length_b 3.92537386
_cell_length_c 6.95631207
_cell_angle_alpha 73.61174812
_cell_angle_beta 73.61174812
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040793 | 0 | null | -0 | 2,203.487778 | 47.757217 |
[
3.8074028263154536,
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0.26091956636781527,
2.1315083058066158,
0.6007856846207718,
1.7423021976505173,
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2.3260201950327524,
5.0474616720280165,
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2.77267310890885,
1.727141553868869,
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47,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002136423> | AgAsSe2 | C2/m | Ag-As-Se | 8 | # generated using pymatgen
data_AgAsSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45299613
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47,
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34,
34
] | [
1,
1,
1
] | alex<agm003187079> | AgAsSe2 | P4mm | Ag-As-Se | 4 | # generated using pymatgen
data_AgAsSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85825117
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34,
34
] | [
1,
1,
1
] | alex<agm003612561> | AgAsSe2 | P3m1 | Ag-As-Se | 4 | # generated using pymatgen
data_AgAsSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53269635
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34,
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] | [
1,
1,
1
] | alex<agm003179226> | AgAsSe2 | Cm | Ag-As-Se | 4 | # generated using pymatgen
data_AgAsSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80906322
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] | [
1,
1,
1
] | alex<agm005110961> | AgAsSe2 | R3m | Ag-As-Se | 4 | # generated using pymatgen
data_AgAsSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88162013
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_chemical_formula_structural ... | 0.06769 | null | null | -0.000236 | 2,203.487778 | 45.176205 |
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68,
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28,
28
] | [
1,
1,
1
] | alex<agm003623902> | Er2GaNi | P2_1/m | Er-Ga-Ni | 8 | # generated using pymatgen
data_Er2GaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29343086
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_chemical_formula_structural ... | 0.028653 | null | null | -0.000003 | 2,716.409928 | 84.089722 |
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33,
33,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-5145 | Ag3AsSe3 | R3c | Ag-As-Se | 14 | # generated using pymatgen
data_Ag3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30856497
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47,
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33,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003470178> | Ag2AsSe5 | P1 | Ag-As-Se | 8 | # generated using pymatgen
data_Ag2AsSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64228259
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] | [
1,
1,
1
] | alex<agm003313879> | Ag2As2Se5 | Ima2 | Ag-As-Se | 18 | # generated using pymatgen
data_Ag2As2Se5
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_cell_length_a 6.79940976
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33,
33,
34,
34,
34,
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] | [
1,
1,
1
] | alex<agm003414371> | Ag2AsSe3 | C2/c | Ag-As-Se | 12 | # generated using pymatgen
data_Ag2AsSe3
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_cell_length_a 5.58958998
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47,
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47,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003556660> | Ag3AsSe4 | P-43m | Ag-As-Se | 8 | # generated using pymatgen
data_Ag3AsSe4
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_cell_length_a 6.01371132
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.048299 | null | null | 0 | 1,893.746989 | 45.335007 |
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34,
34,
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34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003397627> | Ag2AsSe2 | P2_1/c | Ag-As-Se | 20 | # generated using pymatgen
data_Ag2AsSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47987684
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082059 | null | null | -0.000084 | 2,010.275493 | 32.37571 |
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34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003340828> | Ag3(AsSe2)2 | C2/c | Ag-As-Se | 18 | # generated using pymatgen
data_Ag3(AsSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65001195
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_symmetry_Int_Tables_number 1
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21,
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] | [
1,
1,
1
] | alex<agm002346300> | ScTiN2 | R-3m | N-Sc-Ti | 4 | # generated using pymatgen
data_ScTiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08141893
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000008 | 2,423.90304 | 229.751831 |
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] | [
1,
1,
1
] | alex<agm001006739> | ScTiN | Pnma | N-Sc-Ti | 12 | # generated using pymatgen
data_ScTiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16722125
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089748 | null | null | -0.000001 | 2,676.150822 | 132.172592 |
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] | [
1,
1,
1
] | alex<agm003559551> | Sc3TiN4 | Cmmm | N-Sc-Ti | 8 | # generated using pymatgen
data_Sc3TiN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13886552
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000004 | 2,979.983392 | 217.458359 |
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1,
1
] | alex<agm003349797> | Er2(Ga2Ni)3 | P-62m | Er-Ga-Ni | 11 | # generated using pymatgen
data_Er2(Ga2Ni)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06807156
_cell_length_b 7.33155658
_cell_length_c 7.33155658
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.08039 | null | null | 0.000018 | 2,256.310283 | 89.111694 |
[
1.4894396099946927,
0,
6.313651674549867,
2.212948809352834,
4.050825039185709,
2.7155449213801988,
2.437054926070139,
0.8863657293698096,
3.6655182189888627,
0.17078033497782136,
5.068004653705755,
0.7239283444294082,
1.3039176305239806,
2.977185191537782,
5.527234322222972,
0.3948864... | [
2.9788792199893854,
0,
-0.7027408129556126,
-0.37104395894142433,
5.954370383075564,
-1.5728347046537896,
0,
0,
6.665022081027673
] | [
21,
22,
22,
22,
22,
22,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003655465> | ScTi5N4 | C2/m | N-Sc-Ti | 10 | # generated using pymatgen
data_ScTi5N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06064798
_cell_length_b 6.16976574
_cell_length_c 6.66502208
_cell_angle_alpha 104.76920999
_cell_angle_beta 103.27383164
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.063082 | null | null | 0.000001 | 1,801.995554 | 195.512665 |
[
3.470894968257432,
1.209446536370252,
1.4085131258870982,
0,
0,
0,
0.5873878474196911,
3.6283396091107556,
1.408513125234387,
2.0291414078385617,
2.418893072740504,
4.865732785234386,
0.6235885228461554,
1.2067833350971648,
4.883047031269096,
1.2676451765719228,
2.033405791180322,
... | [
4.912648528676303,
0,
-2.04870653346019,
-0.8543657129991796,
4.837786145481008,
-2.0487065347656133,
0,
0,
6.914439319347288
] | [
20,
20,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003738518> | CaTeO4 | I4_1/a | Ca-O-Te | 12 | # generated using pymatgen
data_CaTeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32271679
_cell_length_b 5.32271679
_cell_length_c 6.91443932
_cell_angle_alpha 112.63744880
_cell_angle_beta 112.63744880
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072458 | null | null | 0.000017 | 3,096.380456 | 84.641846 |
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