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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16,
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1,
1,
1
] | alex<agm003612603> | SmCuS2 | Pnma | Cu-S-Sm | 16 | # generated using pymatgen
data_SmCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83650134
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_chemical_formula_structural ... | 0.027041 | null | null | 0.00003 | 2,249.942453 | 50.762489 |
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62,
29,
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16
] | [
1,
1,
1
] | alex<agm002181594> | SmCuS2 | P3m1 | Cu-S-Sm | 4 | # generated using pymatgen
data_SmCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00017611
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_chemical_formula_structural ... | 0.056016 | null | null | 0.000022 | 2,249.942453 | 60.010674 |
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4.84... | [
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16,
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16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003447474> | Sm2CuS4 | P2_1/m | Cu-S-Sm | 14 | # generated using pymatgen
data_Sm2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64521872
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_chemical_formula_structural ... | 0.058487 | null | null | -0.000011 | 2,346.700479 | 45.935856 |
[
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6.528748242097805... | [
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16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003543751> | Sm(CuS)3 | R-3 | Cu-S-Sm | 14 | # generated using pymatgen
data_Sm(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73227848
_cell_length_b 6.73227848
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.014484 | null | null | 0.000048 | 1,940.259794 | 51.920395 |
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56,
26,
26,
15,
15
] | [
1,
1,
1
] | mp-4883 | Ba(FeP)2 | I4/mmm | Ba-Fe-P | 5 | # generated using pymatgen
data_Ba(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83001200
_cell_length_b 3.83001200
_cell_length_c 6.74067204
_cell_angle_alpha 106.50489099
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | 90.14083 | -0.000082 | 2,534.535008 | 95.10981 |
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2.1266900560... | [
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56,
26,
26,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm002178122> | Ba(FeP2)2 | I4/mmm | Ba-Fe-P | 7 | # generated using pymatgen
data_Ba(FeP2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47384823
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.0967 | null | null | 0 | 2,960.70575 | 99.099716 |
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4.627001071943741... | [
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] | [
48,
48,
50,
50,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-5213 | CdSnP2 | I-42d | Cd-P-Sn | 8 | # generated using pymatgen
data_CdSnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98535200
_cell_length_b 5.98535200
_cell_length_c 7.23044721
_cell_angle_alpha 114.45001024
_cell_angle_beta 114.45001024
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.2695 | 56.897498 | -0 | 2,224.744792 | 57.524742 |
[
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0,
5.37144921
] | [
48,
50,
15
] | [
1,
1,
1
] | alex<agm001262948> | CdSnP | P3m1 | Cd-P-Sn | 3 | # generated using pymatgen
data_CdSnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92951171
_cell_length_b 3.92951171
_cell_length_c 5.37144921
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085312 | null | null | -0.000017 | 1,884.95368 | 62.976166 |
[
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1.9235941899999... | [
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31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003444836> | Er(GaNi2)2 | P4_2/mnm | Er-Ga-Ni | 14 | # generated using pymatgen
data_Er(GaNi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84718838
_cell_length_b 7.20018378
_cell_length_c 7.20018378
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.044486 | null | null | -0.000136 | 2,097.240223 | 131.478439 |
[
2.4812916061602173,
1.4857078533646813,
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1.785498338449605,
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... | [
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3.8925162228531214,
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0,
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] | [
48,
48,
50,
50,
15,
15
] | [
1,
1,
1
] | alex<agm001021250> | CdSnP | R-3m | Cd-P-Sn | 6 | # generated using pymatgen
data_CdSnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53694134
_cell_length_b 4.53694134
_cell_length_c 9.88298630
_cell_angle_alpha 76.73042585
_cell_angle_beta 76.73042585
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.055358 | null | null | -0 | 1,884.95368 | 44.577129 |
[
0,
0,
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] | [
55,
50,
79,
79
] | [
1,
1,
1
] | alex<agm001940179> | CsSnAu2 | R-3m | Au-Cs-Sn | 4 | # generated using pymatgen
data_CsSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86119664
_cell_length_b 4.86119664
_cell_length_c 7.23474677
_cell_angle_alpha 70.36896679
_cell_angle_beta 70.36896679
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085812 | null | null | 0 | 2,139.733354 | 35.446991 |
[
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7.31888431
] | [
55,
50,
79,
79
] | [
1,
1,
1
] | alex<agm005110285> | CsSnAu2 | R3m | Au-Cs-Sn | 4 | # generated using pymatgen
data_CsSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81382303
_cell_length_b 4.81382303
_cell_length_c 7.31888431
_cell_angle_alpha 70.80021078
_cell_angle_beta 70.80021078
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056411 | null | null | 0.000031 | 2,139.733354 | 44.988083 |
[
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3.073523411553956,
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5.661985728820004,
3.867836145... | [
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0,
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] | [
55,
55,
50,
50,
50,
79,
79
] | [
1,
1,
1
] | alex<agm003310213> | Cs2Sn3Au2 | C2/m | Au-Cs-Sn | 7 | # generated using pymatgen
data_Cs2Sn3Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56444210
_cell_length_b 7.43837877
_cell_length_c 7.97995242
_cell_angle_alpha 74.42060032
_cell_angle_beta 73.38170709
_cell_angle_gamma 72.13248765
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.095789 | null | null | 0.000011 | 2,518.62579 | 33.636017 |
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0.16543501951275555,
1.4056470372834757,
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] | [
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] | [
55,
50,
50,
79,
79
] | [
1,
1,
1
] | alex<agm002946828> | Cs(SnAu)2 | I4/mmm | Au-Cs-Sn | 5 | # generated using pymatgen
data_Cs(SnAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09822729
_cell_length_b 5.09822729
_cell_length_c 7.52345845
_cell_angle_alpha 109.80512350
_cell_angle_beta 109.80512350
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.065761 | null | null | -0.000011 | 2,055.898187 | 23.737293 |
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] | [
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] | [
55,
50,
50,
79,
79
] | [
1,
1,
1
] | alex<agm002946829> | Cs(SnAu)2 | I4/mmm | Au-Cs-Sn | 5 | # generated using pymatgen
data_Cs(SnAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03448974
_cell_length_b 5.03448974
_cell_length_c 7.22923019
_cell_angle_alpha 110.37748612
_cell_angle_beta 110.37748612
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.05019 | null | null | -0 | 2,055.898187 | 24.802788 |
[
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2.9913208259176343,
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5.... | [
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] | [
55,
50,
50,
50,
50,
50,
79,
79
] | [
1,
1,
1
] | alex<agm003480431> | CsSn5Au2 | Immm | Au-Cs-Sn | 8 | # generated using pymatgen
data_CsSn5Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46358102
_cell_length_b 8.00581869
_cell_length_c 8.00581869
_cell_angle_alpha 61.63561090
_cell_angle_beta 73.81312896
_cell_angle_gamma 73.81312896
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056623 | null | null | -0.000054 | 1,910.985053 | 40.30188 |
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... | [
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50,
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50,
50,
50,
50,
50,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003589923> | Cs(Sn3Au)4 | Im-3 | Au-Cs-Sn | 17 | # generated using pymatgen
data_Cs(Sn3Au)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51836226
_cell_length_b 8.51836226
_cell_length_c 8.51836226
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.029438 | null | null | 0 | 1,647.782637 | 46.672588 |
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79,
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79,
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] | [
1,
1,
1
] | alex<agm003506432> | Cs2SnAu6 | P-3m1 | Au-Cs-Sn | 9 | # generated using pymatgen
data_Cs2SnAu6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87859164
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_cell_angle_alpha 120.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.085347 | null | null | 0.000023 | 1,893.993714 | 43.457092 |
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79,
79,
79
] | [
1,
1,
1
] | alex<agm003558904> | CsSn4Au3 | P4/mmm | Au-Cs-Sn | 8 | # generated using pymatgen
data_CsSn4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96300696
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.051538 | null | null | 0 | 1,792.08701 | 54.933666 |
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31,
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28
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1,
1,
1
] | alex<agm003359168> | Er3Ga9Ni2 | Immm | Er-Ga-Ni | 14 | # generated using pymatgen
data_Er3Ga9Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15806769
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50,
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79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002243391> | Cs2SnAu3 | Pmma | Au-Cs-Sn | 12 | # generated using pymatgen
data_Cs2SnAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07333018
_cell_length_b 6.95584737
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_chemical_formula_structural ... | 0.054493 | null | null | -0.000003 | 2,435.565851 | 37.260334 |
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50,
50,
50,
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79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003456506> | Cs(Sn2Au)2 | P4_2/mnm | Au-Cs-Sn | 14 | # generated using pymatgen
data_Cs(Sn2Au)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62399599
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.065353 | null | null | -0.000012 | 1,947.840224 | 51.394203 |
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79,
79
] | [
1,
1,
1
] | alex<agm003218778> | Cs3Sn4Au | Pmmn | Au-Cs-Sn | 16 | # generated using pymatgen
data_Cs3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77052161
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_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0 | 3,128.385788 | 10.283546 |
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50,
50,
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79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003344210> | Cs3Sn5Au2 | Ibam | Au-Cs-Sn | 20 | # generated using pymatgen
data_Cs3Sn5Au2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65823754
_cell_length_b 10.46569636
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_cell_angle_gamma 68.53866358
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.092541 | null | null | -0.000063 | 2,695.074763 | 36.763699 |
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24,
24,
28,
28,
28,
33,
33,
33
] | [
1,
1,
1
] | mp-4989 | CrNiAs | P-62m | As-Cr-Ni | 9 | # generated using pymatgen
data_CrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62367600
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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 ... | 0.012674 | 0 | 128.862906 | 0.074239 | 3,237.470765 | 130.212692 |
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33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm001037703> | CrNiAs | P2_1/m | As-Cr-Ni | 18 | # generated using pymatgen
data_CrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66753497
_cell_length_b 6.18673576
_cell_length_c 10.67261694
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00318 | null | null | 0.074078 | 3,237.470765 | 129.950684 |
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28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002207315> | CrNiAs | Pnma | As-Cr-Ni | 12 | # generated using pymatgen
data_CrNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68203798
_cell_length_b 6.14318467
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.074285 | 3,237.470765 | 130.61441 |
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28,
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] | [
1,
1,
1
] | alex<agm002266332> | CrNi5As | P4/mmm | As-Cr-Ni | 7 | # generated using pymatgen
data_CrNi5As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60373649
_cell_length_b 3.60373649
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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 ... | 0.056433 | null | null | 0.034648 | 2,267.13986 | 172.420624 |
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45,
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34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002227360> | Ni(RhSe)2 | Ibam | Ni-Rh-Se | 10 | # generated using pymatgen
data_Ni(RhSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89984454
_cell_length_b 6.05781683
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_cell_angle_alpha 117.81056746
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.03112 | null | null | 0.000161 | 4,816.426561 | 131.374756 |
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34,
34,
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34
] | [
1,
1,
1
] | alex<agm002167352> | Ni2RhSe4 | P-1 | Ni-Rh-Se | 7 | # generated using pymatgen
data_Ni2RhSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91444729
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.013343 | null | null | -0.000175 | 2,983.256558 | 75.82991 |
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28
] | [
1,
1,
1
] | alex<agm003459277> | Er4GaNi2 | Cc | Er-Ga-Ni | 14 | # generated using pymatgen
data_Er4GaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67131743
_cell_length_b 6.69629940
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.082322 | null | null | 0.000017 | 2,782.896908 | 78.411392 |
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28,
45,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002295272> | Ni3RhSe4 | P-43m | Ni-Rh-Se | 8 | # generated using pymatgen
data_Ni3RhSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29178648
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_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077526 | null | null | 0.000064 | 2,836.898776 | 61.972363 |
[
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28,
45,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003742562> | NiRhSe4 | P2/m | Ni-Rh-Se | 6 | # generated using pymatgen
data_NiRhSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68971604
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_cell_length_c 6.35486732
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026287 | null | null | -0.000041 | 3,165.598991 | 32.136288 |
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34,
34,
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34,
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1,
1,
1
] | alex<agm003765702> | NiRhSe6 | P-1 | Ni-Rh-Se | 8 | # generated using pymatgen
data_NiRhSe6
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_cell_length_a 5.81408690
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.048185 | null | null | 0.002985 | 2,851.031283 | 22.13101 |
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] | [
1,
1,
1
] | mp-540915 | Eu3BrO4 | Cmcm | Br-Eu-O | 16 | # generated using pymatgen
data_Eu3BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19967124
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_chemical_formula_structural... | 0.006547 | 0 | null | null | 3,328.814446 | 71.441467 |
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63,
63,
35,
35,
8,
8
] | [
1,
1,
1
] | mp-504727 | EuBrO | P4/nmm | Br-Eu-O | 6 | # generated using pymatgen
data_EuBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94218316
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_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | 0.060681 | 0 | null | null | 4,157.165081 | 44.882061 |
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] | [
1,
1,
1
] | alex<agm002231142> | EuBrO | R-3m | Br-Eu-O | 6 | # generated using pymatgen
data_EuBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95730660
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_chemical_formula_structural ... | 0.093654 | null | null | 0.085076 | 4,157.165081 | 44.201004 |
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63,
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63,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-605786 | Eu2BrO2 | C2/m | Br-Eu-O | 10 | # generated using pymatgen
data_Eu2BrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02126913
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 3,630.115422 | 48.593933 |
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63,
35,
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] | [
1,
1,
1
] | alex<agm001985178> | EuBrO2 | R-3m | Br-Eu-O | 4 | # generated using pymatgen
data_EuBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80994479
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.078116 | 3,935.415141 | 52.554531 |
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13,
13,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-551918 | AlBiO3 | R3c | Al-Bi-O | 10 | # generated using pymatgen
data_AlBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41513407
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.053287 | 2.9779 | 128.12141 | 0.00001 | 4,595.233137 | 126.390549 |
[
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-775763 | AlBiO3 | P2_1/c | Al-Bi-O | 20 | # generated using pymatgen
data_AlBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08609628
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077059 | 2.8885 | null | null | 4,595.233137 | 64.284912 |
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3.4130612... | [
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] | [
68,
68,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | alex<agm003310627> | Er2Ga3Ni2 | C2/m | Er-Ga-Ni | 7 | # generated using pymatgen
data_Er2Ga3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02866562
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_cell_angle_alpha 66.85272922
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.049571 | null | null | -0.000001 | 2,436.198651 | 93.786835 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002170710> | AlBiO3 | Pnma | Al-Bi-O | 20 | # generated using pymatgen
data_AlBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36870986
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064402 | null | null | -0 | 4,595.233137 | 145.945282 |
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8,
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] | [
1,
1,
1
] | alex<agm003724087> | AlBiO3 | P2_1/c | Al-Bi-O | 20 | # generated using pymatgen
data_AlBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09208131
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081521 | null | null | 0.000099 | 4,595.233137 | 74.685295 |
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10.071486675983... | [
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] | [
1,
1,
1
] | alex<agm002170711> | AlBiO3 | C2/c | Al-Bi-O | 20 | # generated using pymatgen
data_AlBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39897317
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066138 | null | null | -0.000205 | 4,595.233137 | 137.770905 |
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83,
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8
] | [
1,
1,
1
] | alex<agm002172863> | AlBiO4 | Cmmm | Al-Bi-O | 6 | # generated using pymatgen
data_AlBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20436107
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047716 | null | null | -0.000006 | 4,376.799433 | 144.506165 |
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1.940823... | [
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] | [
1,
1,
1
] | alex<agm002228885> | AlBiO4 | I4_1md | Al-Bi-O | 12 | # generated using pymatgen
data_AlBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69354222
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.043041 | null | null | -0.000006 | 4,376.799433 | 127.565262 |
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] | [
65,
14,
14,
47,
47
] | [
1,
1,
1
] | mp-4614 | Tb(SiAg)2 | I4/mmm | Ag-Si-Tb | 5 | # generated using pymatgen
data_Tb(SiAg)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16865800
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | 0.000002 | 1,974.943978 | 76.739014 |
[
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14,
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47
] | [
1,
1,
1
] | alex<agm002241377> | TbSiAg | P6_3mc | Ag-Si-Tb | 6 | # generated using pymatgen
data_TbSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43539452
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14,
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47,
47
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1,
1,
1
] | alex<agm002356899> | TbSiAg | P-62m | Ag-Si-Tb | 9 | # generated using pymatgen
data_TbSiAg
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_cell_length_a 4.21846615
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] | [
1,
1,
1
] | alex<agm001261192> | TbSiAg | P-6m2 | Ag-Si-Tb | 3 | # generated using pymatgen
data_TbSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69095647
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65,
65,
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14,
47,
47
] | [
1,
1,
1
] | alex<agm003610681> | TbSiAg | Cmcm | Ag-Si-Tb | 6 | # generated using pymatgen
data_TbSiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74754531
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_chemical_formula_structural ... | 0.034134 | null | null | -0.000221 | 2,278.118995 | 67.059174 |
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31,
31,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003365799> | Er2Ga5Ni4 | Fmmm | Er-Ga-Ni | 11 | # generated using pymatgen
data_Er2Ga5Ni4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14364338
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.058024 | null | null | -0.000069 | 2,235.014652 | 102.228455 |
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14,
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14,
14,
14,
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47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003628118> | TbSi2Ag | Pnma | Ag-Si-Tb | 16 | # generated using pymatgen
data_TbSi2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19101807
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_chemical_formula_structural ... | 0.033078 | null | null | 0 | 2,166.971778 | 79.664055 |
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65,
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14,
14,
14,
14,
47,
47
] | [
1,
1,
1
] | alex<agm002185918> | TbSi2Ag | Cmcm | Ag-Si-Tb | 8 | # generated using pymatgen
data_TbSi2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08747634
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_chemical_formula_structural ... | 0.006537 | null | null | -0 | 2,166.971778 | 85.879662 |
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65,
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14,
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47,
47
] | [
1,
1,
1
] | alex<agm003628967> | Tb2SiAg | P2_1/m | Ag-Si-Tb | 8 | # generated using pymatgen
data_Tb2SiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34933830
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_chemical_formula_structural ... | 0.041764 | null | null | 0.000812 | 2,565.947245 | 68.754745 |
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14,
14,
14,
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47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm002316536> | Tb3(SiAg)4 | Immm | Ag-Si-Tb | 11 | # generated using pymatgen
data_Tb3(SiAg)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04443566
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.055497 | null | null | 0.000161 | 2,150.136536 | 74.083694 |
[
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] | [
11,
59,
44,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005058653> | NaPrRuO4 | I4mm | Na-O-Pr-Ru | 7 | # generated using pymatgen
data_NaPrRuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90536243
_cell_length_b 3.90536243
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.099521 | null | null | 0.020042 | 3,917.946663 | 126.498566 |
[
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4.27... | [
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] | [
56,
56,
29,
35,
8,
8
] | [
1,
1,
1
] | mp-552934 | Ba2CuBrO2 | R-3m | Ba-Br-Cu-O | 6 | # generated using pymatgen
data_Ba2CuBrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35718090
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 2.3073 | 40.737804 | null | 2,875.699063 | 39.934753 |
[
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2.915254485666... | [
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41,
29,
29,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | mp-545525 | NbCuO3F | P-1 | Cu-F-Nb-O | 12 | # generated using pymatgen
data_NbCuO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84755229
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03743 | 0.1822 | null | null | 4,320.412807 | 54.539543 |
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1.... | [
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] | [
39,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-553243 | YBi2BrO4 | P4/mmm | Bi-Br-O-Y | 8 | # generated using pymatgen
data_YBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91967400
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.34 | 65.924297 | -0 | 5,105.129837 | 63.993244 |
[
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6.4403680... | [
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] | [
57,
57,
26,
26,
34,
34,
8,
8,
8
] | [
1,
1,
1
] | mp-552651 | La2Fe2Se2O3 | I4/mmm | Fe-La-O-Se | 9 | # generated using pymatgen
data_La2Fe2Se2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12166401
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.095201 | 0 | null | -0 | 2,253.248046 | 72.789207 |
[
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4.6377370202886... | [
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60,
60,
22,
22,
16,
16,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-552028 | Nd2Ti2S2O5 | I4/mmm | Nd-O-S-Ti | 11 | # generated using pymatgen
data_Nd2Ti2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86802800
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0.8253 | null | 0 | 2,179.642658 | 103.054848 |
[
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... | [
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68,
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31,
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] | [
1,
1,
1
] | alex<agm002295553> | Er6Ga2Ni | P-62m | Er-Ga-Ni | 9 | # generated using pymatgen
data_Er6Ga2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66985264
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.052686 | null | null | 0.00264 | 2,882.602917 | 77.650795 |
[
0,
0,
0,
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0,
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69,
83,
83,
53,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-552738 | TmBi2IO4 | P4/mmm | Bi-I-O-Tm | 8 | # generated using pymatgen
data_TmBi2IO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92136100
_cell_length_b 3.92136100
_cell_length_c 9.67314600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 1.4259 | null | 0.00001 | 4,721.798527 | 62.885391 |
[
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3.452605601329737,
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1.867804388629767,
1.320737149130101,
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0,
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56,
56,
48,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-551702 | Ba2CdReO6 | Fm-3m | Ba-Cd-O-Re | 10 | # generated using pymatgen
data_Ba2CdReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98008832
_cell_length_b 5.98008832
_cell_length_c 5.98008832
_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 | null | 0.006613 | 2,152.080989 | 113.537674 |
[
4.19943375,
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1... | [
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56,
56,
51,
51,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-545500 | BaSbClO2 | Cmcm | Ba-Cl-O-Sb | 10 | # generated using pymatgen
data_BaSbClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59924500
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_cell_length_c 7.20211073
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_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.069875 | 2.881 | null | -0.000002 | 2,446.922081 | 32.171253 |
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... | [
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47,
47,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-554105 | CdAg2GeS4 | Pmn2_1 | Ag-Cd-Ge-S | 16 | # generated using pymatgen
data_CdAg2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71456400
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.002945 | 0.5785 | null | 0.000001 | 1,350.429583 | 50.536263 |
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48,
47,
47,
32,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004773349> | CdAg2GeS4 | I-42m | Ag-Cd-Ge-S | 8 | # generated using pymatgen
data_CdAg2GeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67968606
_cell_length_b 5.67968606
_cell_length_c 7.13087227
_cell_angle_alpha 113.46858781
_cell_angle_beta 113.46858781
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.025907 | null | null | -0.000014 | 1,350.429583 | 51.218727 |
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2.361575812095961,
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48,
48,
47,
32,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004871949> | Cd2AgGeS4 | I-42m | Ag-Cd-Ge-S | 8 | # generated using pymatgen
data_Cd2AgGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92516280
_cell_length_b 5.92516280
_cell_length_c 7.11265048
_cell_angle_alpha 114.61525385
_cell_angle_beta 114.61525385
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.098172 | null | null | 0.000048 | 1,329.784692 | 48.880894 |
[
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5.472608179206199,
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0.503659173539047,
1.8317018179991975,
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8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-554645 | K3Sb2N2O6F7 | C2/m | F-K-N-O-Sb | 20 | # generated using pymatgen
data_K3Sb2N2O6F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76673600
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_cell_angle_alpha 91.46867828
_cell_angle_beta 110.62735986
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.066685 | 2.9622 | null | null | 3,130.361094 | 16.497408 |
[
0,
0,
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2.15709853,
0,
0,
4.314197059999999
] | [
71,
51
] | [
1,
1,
1
] | mp-516 | LuSb | Fm-3m | Lu-Sb | 2 | # generated using pymatgen
data_LuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31419706
_cell_length_b 4.31419706
_cell_length_c 4.31419706
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu... | 0 | 0 | null | 0.000021 | 3,223.103054 | 82.854095 |
[
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2.5516182423175584,
3.0892723350000004,
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0,
6.17854467
] | [
71,
51,
51,
51
] | [
1,
1,
1
] | alex<agm001830118> | LuSb3 | Pmm2 | Lu-Sb | 4 | # generated using pymatgen
data_LuSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34214263
_cell_length_b 4.46008890
_cell_length_c 6.17854467
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0.011518 | null | null | -0.00001 | 3,302.840553 | 47.525829 |
[
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0.643689990... | [
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24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-542443 | TlCr3S5 | C2/m | Cr-S-Tl | 18 | # generated using pymatgen
data_TlCr3S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51075400
_cell_length_b 9.91342558
_cell_length_c 10.89887792
_cell_angle_alpha 70.84973790
_cell_angle_beta 80.73155242
_cell_angle_gamma 79.80081859
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.051357 | 4,087.540575 | 53.881104 |
[
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0,
5.975045640643377
] | [
72,
72,
81
] | [
1,
1,
1
] | mp-1009238 | Hf2Tl | I4/mmm | Hf-Tl | 3 | # generated using pymatgen
data_Hf2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53214653
_cell_length_b 3.53214653
_cell_length_c 5.97504564
_cell_angle_alpha 107.19201154
_cell_angle_beta 107.19201154
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028073 | 0 | null | null | 4,019.926935 | 83.076241 |
[
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... | [
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] | [
68,
31,
31,
31,
31,
31,
31,
28
] | [
1,
1,
1
] | alex<agm002295581> | ErGa6Ni | P4/mmm | Er-Ga-Ni | 8 | # generated using pymatgen
data_ErGa6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14338068
_cell_length_b 4.14338068
_cell_length_c 8.23680307
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.053676 | null | null | 0.000002 | 2,175.083161 | 74.085945 |
[
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1.8886211615673223,
2.336460596494353,
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0,
7.68673738
] | [
81,
24,
16,
16
] | [
1,
1,
1
] | mp-9630 | TlCrS2 | R3m | Cr-S-Tl | 4 | # generated using pymatgen
data_TlCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60922334
_cell_length_b 3.60922334
_cell_length_c 7.68673738
_cell_angle_alpha 76.42196266
_cell_angle_beta 76.42196266
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.016003 | 0 | null | null | 5,010.166504 | 51.962826 |
[
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7.568649751429335,
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] | [
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3.1165626427085478,
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0,
7.62078448
] | [
81,
24,
16,
16
] | [
1,
1,
1
] | alex<agm002236592> | TlCrS2 | R-3m | Cr-S-Tl | 4 | # generated using pymatgen
data_TlCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63543294
_cell_length_b 3.63543294
_cell_length_c 7.62078448
_cell_angle_alpha 76.20074014
_cell_angle_beta 76.20074014
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.025151 | null | null | 0.035659 | 5,010.166504 | 46.201977 |
[
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1.0448366162769354,
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3.134509848830807,
2.2162556874728703e-16,
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0,
14.67422587
] | [
81,
81,
24,
24,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002181515> | TlCrS2 | P6_3/mmc | Cr-S-Tl | 8 | # generated using pymatgen
data_TlCrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61942021
_cell_length_b 3.61942021
_cell_length_c 14.67422587
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.017579 | null | null | 0.036064 | 5,010.166504 | 47.826992 |
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3.81134414932979,
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2.1560218347414146,
3.81134414932979,
7.468678719... | [
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24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003459007> | Tl(CrS2)2 | Fd-3m | Cr-S-Tl | 14 | # generated using pymatgen
data_Tl(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46867872
_cell_length_b 7.46867872
_cell_length_c 7.46867872
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.076776 | null | null | 0.040355 | 4,312.795158 | 53.730373 |
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4.448887546317805,
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3... | [
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0,
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81,
81,
81,
24,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182675> | Tl3CrS4 | I-43m | Cr-S-Tl | 8 | # generated using pymatgen
data_Tl3CrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58744614
_cell_length_b 6.58744614
_cell_length_c 6.58744614
_cell_angle_alpha 109.47122063
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_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.004189 | null | null | 0.004544 | 5,453.599242 | 23.580338 |
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62,
62,
16,
16,
53,
53
] | [
1,
1,
1
] | mp-541073 | SmSI | R-3m | I-S-Sm | 6 | # generated using pymatgen
data_SmSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60600804
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_chemical_formula_structural S... | 0 | 2.4395 | null | -0.000018 | 3,579.750924 | 13.538857 |
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62,
16,
53
] | [
1,
1,
1
] | alex<agm001265983> | SmSI | P3m1 | I-S-Sm | 3 | # generated using pymatgen
data_SmSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27064739
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.096832 | null | null | 0.000015 | 3,579.750924 | 9.541008 |
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62,
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53,
53
] | [
1,
1,
1
] | alex<agm002353116> | SmSI | Pmmn | I-S-Sm | 6 | # generated using pymatgen
data_SmSI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31691647
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.025907 | null | null | 0 | 3,579.750924 | 14.724918 |
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53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003584344> | Sm3SI7 | P3m1 | I-S-Sm | 11 | # generated using pymatgen
data_Sm3SI7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70015271
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.036308 | null | null | 0.00001 | 4,152.024525 | 4.731434 |
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4.817038647... | [
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46,
46,
46
] | [
1,
1,
1
] | alex<agm003369789> | Sc2Sn5Pd12 | C2/m | Pd-Sc-Sn | 19 | # generated using pymatgen
data_Sc2Sn5Pd12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20350445
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.081884 | null | null | 0 | 5,901.857915 | 118.06823 |
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31,
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28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003679709> | ErGa7Ni5 | Imm2 | Er-Ga-Ni | 13 | # generated using pymatgen
data_ErGa7Ni5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09176200
_cell_length_b 6.55720821
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_cell_angle_alpha 79.95799945
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_cell_angle_gamma 67.15392113
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.02599 | null | null | 0.000012 | 1,987.821608 | 107.493645 |
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21,
21,
50,
46,
46
] | [
1,
1,
1
] | alex<agm003273206> | Sc2SnPd2 | R-3m | Pd-Sc-Sn | 5 | # generated using pymatgen
data_Sc2SnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64961362
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.048783 | null | null | 0 | 5,450.693461 | 108.09227 |
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50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002184040> | Sc2SnPd2 | P4/mbm | Pd-Sc-Sn | 10 | # generated using pymatgen
data_Sc2SnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42281525
_cell_length_b 7.52540400
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000417 | 5,450.693461 | 99.967369 |
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] | [
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21,
21,
21,
21,
21,
50,
50,
46
] | [
1,
1,
1
] | alex<agm003501207> | Sc6Sn2Pd | P-62m | Pd-Sc-Sn | 9 | # generated using pymatgen
data_Sc6Sn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65689319
_cell_length_b 8.04972285
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_cell_angle_alpha 120.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.053433 | null | null | 0.010339 | 3,984.907702 | 67.48616 |
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21,
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50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002184723> | ScSnPd | Pnma | Pd-Sc-Sn | 12 | # generated using pymatgen
data_ScSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57656611
_cell_length_b 6.73293366
_cell_length_c 7.87098625
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.032496 | null | null | -0.000125 | 4,604.451949 | 100.091881 |
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21,
50,
50,
46,
46
] | [
1,
1,
1
] | alex<agm002314836> | ScSnPd | P6_3/mmc | Pd-Sc-Sn | 6 | # generated using pymatgen
data_ScSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63612199
_cell_length_b 4.63612199
_cell_length_c 6.33425110
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 119.72213164
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.04038 | null | null | 0.001554 | 4,604.451949 | 105.154343 |
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21,
50,
50,
46,
46
] | [
1,
1,
1
] | alex<agm002354589> | ScSnPd | Cmcm | Pd-Sc-Sn | 6 | # generated using pymatgen
data_ScSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36869968
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097595 | null | null | 0.000002 | 4,604.451949 | 90.290756 |
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] | [
21,
50,
46
] | [
1,
1,
1
] | alex<agm001264010> | ScSnPd | P-6m2 | Pd-Sc-Sn | 3 | # generated using pymatgen
data_ScSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30836183
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_cell_angle_alpha 120.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066086 | null | null | 0.000484 | 4,604.451949 | 94.618843 |
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50,
50,
50,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003610387> | ScSnPd | Pnma | Pd-Sc-Sn | 12 | # generated using pymatgen
data_ScSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40971209
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_chemical_formula_structural ... | 0.091035 | null | null | 0.000003 | 4,604.451949 | 83.765709 |
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1.03068854598... | [
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21,
21,
50,
50,
50,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002239047> | ScSnPd | P-62m | Pd-Sc-Sn | 9 | # generated using pymatgen
data_ScSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63328932
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004755 | null | null | -0.000094 | 4,604.451949 | 97.140144 |
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] | [
21,
50,
46
] | [
1,
1,
1
] | alex<agm002184722> | ScSnPd | F-43m | Pd-Sc-Sn | 3 | # generated using pymatgen
data_ScSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53958512
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_cell_angle_alpha 60.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035283 | null | null | -0.000022 | 4,604.451949 | 85.664436 |
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3.7082723900824908,
5.3576501046980445,
3.688851596612855,
2.043996145555363,
3.7371267705247724,
1.4538864994331102,
3.7082723900824908,
2.809215305623856,
5.25100879046657,
2.0439... | [
4.4699301938515985,
0,
1.855822929765831,
2.234965096048083,
5.752268535637853,
0.9279114648206992,
0,
0,
6.311042480636287
] | [
68,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003386196> | Er(GaNi5)2 | Fmmm | Er-Ga-Ni | 13 | # generated using pymatgen
data_Er(GaNi5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83987135
_cell_length_b 6.24056744
_cell_length_c 6.31104248
_cell_angle_alpha 81.44896838
_cell_angle_beta 67.45278192
_cell_angle_gamma 67.18387957
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.093958 | null | null | 0.004476 | 1,861.883042 | 158.453857 |
[
1.66785954,
1.66785954,
2.101422018032693,
1.66785954,
1.66785954,
5.366022109677474,
1.66785954,
1.66785954,
8.661880155,
1.66785954,
1.66785954,
11.957738200322527,
1.66785954,
1.66785954,
15.222338291967308,
0,
0,
0,
0,
0,
3.7360773156880294,
0,
0,
7.033398006093529,... | [
3.33571908,
0,
2.0425388470883768e-16,
-2.0425388470883768e-16,
3.33571908,
2.0425388470883768e-16,
0,
0,
17.32376031
] | [
21,
21,
21,
21,
21,
50,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003642417> | Sc5SnPd4 | P4/mmm | Pd-Sc-Sn | 10 | # generated using pymatgen
data_Sc5SnPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33571908
_cell_length_b 3.33571908
_cell_length_c 17.32376031
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.028107 | null | null | -0.000003 | 5,989.425817 | 103.555786 |
[
2.076223925,
0,
1.271320492032202e-16,
-1.3636776773859815e-16,
2.227054655,
1.3636776773859815e-16,
0,
0,
2.227054655,
2.076223925,
2.227054655,
2.2270546550000003
] | [
4.15244785,
0,
2.542640984064404e-16,
-2.727355354771963e-16,
4.45410931,
2.727355354771963e-16,
0,
0,
4.45410931
] | [
21,
50,
50,
46
] | [
1,
1,
1
] | alex<agm001223945> | ScSn2Pd | P4/mmm | Pd-Sc-Sn | 4 | # generated using pymatgen
data_ScSn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15244785
_cell_length_b 4.45410931
_cell_length_c 4.45410931
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.084958 | null | null | 0.000036 | 3,687.110795 | 83.812645 |
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