positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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1,
1,
1
] | alex<agm002350544> | GdPRu | P2_13 | Gd-P-Ru | 12 | # generated using pymatgen
data_GdPRu
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_cell_length_a 6.18288638
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1,
1,
1
] | mp-675179 | Ba3Bi2F12 | P1 | Ba-Bi-F | 17 | # generated using pymatgen
data_Ba3Bi2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40156227
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1,
1,
1
] | alex<agm003627158> | Ba2BiF | P2_1/c | Ba-Bi-F | 16 | # generated using pymatgen
data_Ba2BiF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25143395
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_chemical_formula_structural ... | 0.063624 | null | null | 0 | 3,808.116368 | 29.235029 |
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1,
1,
1
] | alex<agm003417564> | Ba3Bi2F | Cmcm | Ba-Bi-F | 12 | # generated using pymatgen
data_Ba3Bi2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70329418
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38,
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1,
1,
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] | alex<agm003298295> | Sr4Cu | Pm-3m | Cu-Sr | 5 | # generated using pymatgen
data_Sr4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11865089
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] | [
1,
1,
1
] | alex<agm003764458> | BaBiF6 | R-3m | Ba-Bi-F | 8 | # generated using pymatgen
data_BaBiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20894785
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_chemical_formula_structural ... | 0.000563 | null | null | 0.000091 | 3,781.725779 | 38.332951 |
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16,
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16,
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1,
1,
1
] | alex<agm002178911> | GaPS4 | P222 | Ga-P-S | 12 | # generated using pymatgen
data_GaPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81038702
_cell_length_b 5.81515673
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_chemical_formula_structural ... | 0.013657 | null | null | -0 | 1,828.729069 | 5.85173 |
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31,
15,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002178912> | GaPS4 | I-4 | Ga-P-S | 6 | # generated using pymatgen
data_GaPS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66365686
_cell_length_b 5.66365686
_cell_length_c 5.97746885
_cell_angle_alpha 118.27802168
_cell_angle_beta 118.27802168
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011486 | null | null | 0 | 1,828.729069 | 10.008831 |
[
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56,
56,
59,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-676002 | Ba2PrF7 | P1 | Ba-F-Pr | 10 | # generated using pymatgen
data_Ba2PrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42569067
_cell_length_b 4.43427845
_cell_length_c 9.81641018
_cell_angle_alpha 78.86635227
_cell_angle_beta 79.32994306
_cell_angle_gamma 88.66503029
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043728 | 6.2167 | null | null | 2,311.548731 | 51.135704 |
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] | [
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9,
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] | [
1,
1,
1
] | alex<agm002148182> | BaPrF5 | P4/mmm | Ba-F-Pr | 7 | # generated using pymatgen
data_BaPrF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05930502
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.020961 | null | null | 0 | 2,398.418764 | 58.355999 |
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32,
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] | [
1,
1,
1
] | alex<agm002175473> | CaZrGe2O7 | C2 | Ca-Ge-O-Zr | 11 | # generated using pymatgen
data_CaZrGe2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94511283
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_cell_angle_alpha 103.41808765
_cell_angle_beta 97.27228964
_cell_angle_gamma 97.27228964
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.007931 | null | null | 0.000052 | 1,619.570907 | 81.225174 |
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1.43308910253643... | [
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38,
38,
29,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6252 | Sr2CuTeO6 | I4/m | Cu-O-Sr-Te | 10 | # generated using pymatgen
data_Sr2CuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46713000
_cell_length_b 5.46713000
_cell_length_c 5.83564178
_cell_angle_alpha 117.93215835
_cell_angle_beta 117.93215835
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.033103 | 0.2198 | null | -0.007663 | 2,799.14893 | 104.801521 |
[
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29,
52,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004934460> | Sr2CuTeO6 | C2/m | Cu-O-Sr-Te | 10 | # generated using pymatgen
data_Sr2CuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48250204
_cell_length_b 5.48494482
_cell_length_c 5.88073154
_cell_angle_alpha 117.79755251
_cell_angle_beta 117.16077897
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.037678 | null | null | -0.007457 | 2,799.14893 | 98.309227 |
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5.13300108535053... | [
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8
] | [
1,
1,
1
] | alex<agm005064730> | SrCuTeO5 | C2/c | Cu-O-Sr-Te | 16 | # generated using pymatgen
data_SrCuTeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81156530
_cell_length_b 5.81156530
_cell_length_c 7.47759275
_cell_angle_alpha 101.08011338
_cell_angle_beta 101.08011338
_cell_angle_gamma 111.97574482
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.077102 | null | null | 0.009035 | 2,852.628337 | 93.585136 |
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3.206723647069... | [
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29,
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8,
8,
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] | [
1,
1,
1
] | alex<agm005093355> | SrCuTeO6 | P312 | Cu-O-Sr-Te | 9 | # generated using pymatgen
data_SrCuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16797033
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.013399 | null | null | -0.007839 | 2,752.189654 | 64.14035 |
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0,
7.5574571610495145
] | [
38,
38,
38,
38,
29
] | [
1,
1,
1
] | alex<agm003193521> | Sr4Cu | I4/m | Cu-Sr | 5 | # generated using pymatgen
data_Sr4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02740470
_cell_length_b 7.55745716
_cell_length_c 7.55745716
_cell_angle_alpha 85.92875422
_cell_angle_beta 74.54672945
_cell_angle_gamma 74.54672945
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.082613 | null | null | 0.000358 | 2,769.775328 | 16.868458 |
[
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3,
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73,
73,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6259 | SrLi2Ta2O7 | I4/mmm | Li-O-Sr-Ta | 12 | # generated using pymatgen
data_SrLi2Ta2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98363368
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_cell_angle_beta 101.87065862
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | 2.2063 | null | null | 3,674.462307 | 116.139389 |
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8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004709620> | SrLi3Ta4O12 | Im-3 | Li-O-Sr-Ta | 20 | # generated using pymatgen
data_SrLi3Ta4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69193265
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_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.028561 | null | null | 0 | 3,827.775553 | 138.929398 |
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] | [
1,
1,
1
] | alex<agm004703835> | Sr4LiTa3O12 | Im-3m | Li-O-Sr-Ta | 20 | # generated using pymatgen
data_Sr4LiTa3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03249670
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_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.045093 | null | null | 0.000053 | 3,462.771626 | 141.342682 |
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80,
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] | [
1,
1,
1
] | mp-672253 | CuHgSCl | Pmma | Cl-Cu-Hg-S | 16 | # generated using pymatgen
data_CuHgSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07231024
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_chemical_formula_structural ... | 0.019588 | 0.2963 | null | null | 2,419.366267 | 19.72226 |
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57,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | mp-6794 | LaB2Rh2C | I4/mmm | B-C-La-Rh | 6 | # generated using pymatgen
data_LaB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89921290
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | null | 5,620.058072 | 164.403793 |
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8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004707878> | BaCa3(CO3)4 | R32 | Ba-C-Ca-O | 20 | # generated using pymatgen
data_BaCa3(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69028095
_cell_length_b 6.69028095
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_cell_angle_alpha 101.26857581
_cell_angle_beta 101.26857581
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_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.014356 | null | null | 0 | 1,238.394515 | 61.36311 |
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4.043485947899... | [
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57,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004876766> | NaLa(RuO4)2 | I-4 | La-Na-O-Ru | 12 | # generated using pymatgen
data_NaLa(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37079430
_cell_length_b 5.37079430
_cell_length_c 7.04896855
_cell_angle_alpha 112.39335417
_cell_angle_beta 112.39335417
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.037816 | null | null | 0.023444 | 4,315.219694 | 69.99984 |
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13.734530173184428,
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... | [
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82,
82,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-630866 | Fe3Pb4ClO8 | P4/mmm | Cl-Fe-O-Pb | 16 | # generated using pymatgen
data_Fe3Pb4ClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97097217
_cell_length_b 3.97097217
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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_structur... | 0.087277 | 1.1205 | null | null | 1,589.578207 | 73.165703 |
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2.5312683481610923,
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56,
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67,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6609 | Ba2HoRuO6 | Fm-3m | Ba-Ho-O-Ru | 10 | # generated using pymatgen
data_Ba2HoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95870682
_cell_length_b 5.95870682
_cell_length_c 5.95870682
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0.076 | null | 0.020053 | 3,140.727449 | 117.681908 |
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67,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005093045> | BaHoRuO6 | P312 | Ba-Ho-O-Ru | 9 | # generated using pymatgen
data_BaHoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58639041
_cell_length_b 5.58639041
_cell_length_c 5.66194690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.068266 | null | null | 0.006535 | 3,371.949348 | 87.617043 |
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] | [
38,
38,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003193522> | Sr2Cu3 | R-3m | Cu-Sr | 5 | # generated using pymatgen
data_Sr2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31184897
_cell_length_b 4.31184897
_cell_length_c 8.27032292
_cell_angle_alpha 74.88946536
_cell_angle_beta 74.88946536
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.096629 | null | null | 0.000106 | 2,218.4362 | 53.645252 |
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9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004497291> | Cs2LiGa3F12 | R-3m | Cs-F-Ga-Li | 18 | # generated using pymatgen
data_Cs2LiGa3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30601906
_cell_length_b 7.30601906
_cell_length_c 7.30601906
_cell_angle_alpha 60.92228069
_cell_angle_beta 60.92228069
_cell_angle_gamma 60.92228069
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.000043 | 3,329.207184 | 20.158695 |
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51,
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004673940> | Ba3ErSb2O9 | P-3m1 | Ba-Er-O-Sb | 15 | # generated using pymatgen
data_Ba3ErSb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02751997
_cell_length_b 6.02751997
_cell_length_c 7.36870088
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.047584 | null | null | -0.000122 | 2,447.388924 | 118.126709 |
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14,
8,
8,
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8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | mp-6873 | CaAlSiO4F | C2/c | Al-Ca-F-O-Si | 16 | # generated using pymatgen
data_CaAlSiO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39074854
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_cell_angle_alpha 104.90505977
_cell_angle_beta 104.90505977
_cell_angle_gamma 105.48565043
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.029376 | 4.9805 | null | null | 986.187358 | 115.565018 |
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3.619... | [
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65,
70,
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16,
16,
16,
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16,
16,
16,
16
] | [
1,
1,
1
] | mp-673682 | Tb2YbS4 | I-42d | S-Tb-Yb | 14 | # generated using pymatgen
data_Tb2YbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23858603
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_cell_angle_beta 109.42118269
_cell_angle_gamma 109.42118269
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.006939 | 2.1164 | null | 0.000001 | 2,664.975054 | 44.671642 |
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34,
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34,
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1,
1,
1
] | mp-629088 | Eu2GeSe4 | P2_1 | Eu-Ge-Se | 14 | # generated using pymatgen
data_Eu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97736800
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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... | 0.040797 | 0.1553 | null | 0.070786 | 2,426.732216 | 17.789331 |
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1,
1,
1
] | alex<agm003676760> | Zr6HN5 | C2/m | H-N-Zr | 12 | # generated using pymatgen
data_Zr6HN5
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_cell_length_a 5.64911180
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_chemical_formula_structural ... | 0.030922 | null | null | 0 | 2,361.782135 | 219.22876 |
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7
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1,
1,
1
] | alex<agm003727391> | Zr3HN | Cmc2_1 | H-N-Zr | 10 | # generated using pymatgen
data_Zr3HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24809575
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
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_chemical_formula_structural ... | 0.074094 | null | null | 0.000001 | 2,497.753744 | 137.805389 |
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] | [
1,
1,
1
] | alex<agm003562665> | Zr4HN3 | Pm-3m | H-N-Zr | 8 | # generated using pymatgen
data_Zr4HN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60928450
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_chemical_formula_structural ... | 0.079228 | null | null | 0.000002 | 2,383.14397 | 210.714874 |
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7
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1,
1,
1
] | alex<agm003546758> | Zr3HN3 | P6_3/m | H-N-Zr | 14 | # generated using pymatgen
data_Zr3HN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57090752
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_chemical_formula_structural ... | 0.070823 | null | null | -0.000146 | 2,320.480145 | 170.937149 |
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7
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1,
1,
1
] | alex<agm003750545> | Zr4HN | I4_1md | H-N-Zr | 12 | # generated using pymatgen
data_Zr4HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39570918
_cell_length_b 6.39570918
_cell_length_c 6.39570918
_cell_angle_alpha 107.84949959
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_chemical_formula_structural ... | 0.038281 | null | null | -0 | 2,522.370387 | 104.135056 |
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] | [
1,
1,
1
] | alex<agm002268986> | Sr2Cu3 | Cmce | Cu-Sr | 10 | # generated using pymatgen
data_Sr2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11767086
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_cell_angle_alpha 90.00000000
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_chemical_formula_structural ... | 0.072037 | null | null | 0.000011 | 2,218.4362 | 51.065475 |
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] | [
1,
1,
1
] | alex<agm001249970> | ZrHN | F-43m | H-N-Zr | 3 | # generated using pymatgen
data_ZrHN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56849093
_cell_length_b 3.56849093
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_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | 0.07476 | null | null | 0 | 2,320.480145 | 164.184372 |
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7
] | [
1,
1,
1
] | alex<agm003766058> | Zr6HN | R-3 | H-N-Zr | 8 | # generated using pymatgen
data_Zr6HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67279872
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_cell_length_c 6.18001456
_cell_angle_alpha 62.67977401
_cell_angle_beta 62.67977401
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | 0.048012 | null | null | 0.000005 | 2,547.601259 | 101.466103 |
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2.58754513952801... | [
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16
] | [
1,
1,
1
] | alex<agm003320571> | Ce2Pb2S7 | Imm2 | Ce-Pb-S | 11 | # generated using pymatgen
data_Ce2Pb2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18987428
_cell_length_b 9.11562974
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_cell_angle_alpha 60.34487407
_cell_angle_beta 76.71363445
_cell_angle_gamma 76.71363445
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_chemical_formula_structural ... | 0.081819 | null | null | -0.000193 | 2,001.001211 | 37.595112 |
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82,
16,
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16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003708987> | CePbS3 | P2_1/m | Ce-Pb-S | 10 | # generated using pymatgen
data_CePbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21010488
_cell_length_b 6.87511697
_cell_length_c 11.05843278
_cell_angle_alpha 103.59870939
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026831 | null | null | 0 | 2,037.186451 | 30.690319 |
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16
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1,
1,
1
] | alex<agm002182209> | CePbS3 | Pnma | Ce-Pb-S | 20 | # generated using pymatgen
data_CePbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16993883
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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 ... | 0.023831 | null | null | -0.000001 | 2,037.186451 | 22.786066 |
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] | [
1,
1,
1
] | alex<agm003450391> | Ce(PbS2)2 | Cmcm | Ce-Pb-S | 14 | # generated using pymatgen
data_Ce(PbS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94415069
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_cell_angle_alpha 90.00000000
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_cell_angle_gamma 105.64827756
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.05846 | null | null | 0 | 1,916.499115 | 27.266453 |
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8,
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8,
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8
] | [
1,
1,
1
] | mp-675192 | Ce3Dy2O9 | I-4m2 | Ce-Dy-O | 14 | # generated using pymatgen
data_Ce3Dy2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85616000
_cell_length_b 3.85616000
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_cell_angle_alpha 97.98158161
_cell_angle_beta 97.98158161
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.066172 | 1.7605 | null | -0.000001 | 2,679.030668 | 153.811935 |
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66,
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8
] | [
1,
1,
1
] | alex<agm001929768> | CeDyO2 | R-3m | Ce-Dy-O | 4 | # generated using pymatgen
data_CeDyO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42471634
_cell_length_b 3.42471634
_cell_length_c 6.14513386
_cell_angle_alpha 73.82018964
_cell_angle_beta 73.82018964
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.098165 | null | null | 0.012883 | 2,851.365212 | 136.694717 |
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31,
31,
31,
31,
17,
17
] | [
1,
1,
1
] | alex<agm002205367> | La2Ga2Cl | P6_3/mmc | Cl-Ga-La | 10 | # generated using pymatgen
data_La2Ga2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26316555
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.04535 | null | null | -0.000053 | 2,605.069405 | 58.57378 |
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1,
1,
1
] | alex<agm003657180> | La4GaCl5 | C2/m | Cl-Ga-La | 10 | # generated using pymatgen
data_La4GaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26565921
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_chemical_formula_structura... | 0.044296 | null | null | 0.000294 | 2,642.378422 | 43.67252 |
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28,
28,
28,
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15,
15,
15,
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1,
1,
1
] | mp-10430 | Nb5(NiP)4 | I4/m | Nb-Ni-P | 13 | # generated using pymatgen
data_Nb5(NiP)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53382600
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31,
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] | [
1,
1,
1
] | alex<agm002143584> | La3GaCl3 | Pm-3m | Cl-Ga-La | 7 | # generated using pymatgen
data_La3GaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98479634
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31,
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1,
1,
1
] | alex<agm002262269> | LaGaCl | P-3m1 | Cl-Ga-La | 6 | # generated using pymatgen
data_LaGaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29746579
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57,
31,
31,
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] | [
1,
1,
1
] | alex<agm003601961> | LaGaCl | R-3m | Cl-Ga-La | 6 | # generated using pymatgen
data_LaGaCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31806064
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_chemical_formula_structural ... | 0 | null | null | -0.000029 | 2,524.813363 | 47.980625 |
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47,
34,
34,
34,
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34,
34,
34
] | [
1,
1,
1
] | mp-676143 | Ce5AgSe8 | I-4 | Ag-Ce-Se | 14 | # generated using pymatgen
data_Ce5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71367331
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34,
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34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003575149> | Ce3AgSe6 | Cmc2_1 | Ag-Ce-Se | 20 | # generated using pymatgen
data_Ce3AgSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00143862
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_chemical_formula_structural... | 0.025898 | null | null | 0.003565 | 2,349.59501 | 44.562767 |
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47,
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47,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003548539> | Ce(AgSe)3 | R-3 | Ag-Ce-Se | 14 | # generated using pymatgen
data_Ce(AgSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60151649
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_chemical_formula_structural... | 0.026566 | null | null | 0.005661 | 1,909.044954 | 24.446772 |
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64,
28,
28,
32,
32
] | [
1,
1,
1
] | mp-646399 | Gd(NiGe)2 | I4/mmm | Gd-Ge-Ni | 5 | # generated using pymatgen
data_Gd(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08478752
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_symmetry_Int_Tables_number 1
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42,
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42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-677217 | MgMo3S4 | P-1 | Mg-Mo-S | 16 | # generated using pymatgen
data_MgMo3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70666415
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_symmetry_Int_Tables_number 1
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] | [
1,
1,
1
] | alex<agm003219115> | MgMo3S4 | P-1 | Mg-Mo-S | 16 | # generated using pymatgen
data_MgMo3S4
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_cell_length_a 6.60116621
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_chemical_formula_structural ... | 0.039953 | null | null | 0.00003 | 3,782.732155 | 91.494354 |
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28,
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82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | mp-640447 | Ce5NiPb3 | P6_3/mcm | Ce-Ni-Pb | 18 | # generated using pymatgen
data_Ce5NiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41984500
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.033785 | 0 | null | 0.000455 | 2,446.797874 | 63.673698 |
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28,
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15,
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15,
15,
15
] | [
1,
1,
1
] | mp-20948 | NbNiP2 | Pnma | Nb-Ni-P | 16 | # generated using pymatgen
data_NbNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35780300
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | -0 | 5,720.271778 | 185.637329 |
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] | [
1,
1,
1
] | alex<agm004673943> | Ba3DySb2O9 | P-3m1 | Ba-Dy-O-Sb | 15 | # generated using pymatgen
data_Ba3DySb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04644125
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.048128 | null | null | -0 | 2,444.160451 | 112.998123 |
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] | [
1,
1,
1
] | alex<agm004704338> | Ba4Dy(SbO4)3 | Im-3m | Ba-Dy-O-Sb | 20 | # generated using pymatgen
data_Ba4Dy(SbO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40707857
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_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.08093 | null | null | -0 | 2,446.736882 | 115.538628 |
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44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005092834> | BaYRuO6 | P312 | Ba-O-Ru-Y | 9 | # generated using pymatgen
data_BaYRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60782931
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_chemical_formula_structural ... | 0.070328 | null | null | 0.0065 | 3,315.776038 | 96.474236 |
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73,
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34,
34,
34,
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34,
34,
34
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1,
1,
1
] | alex<agm005052604> | KTaCuSe4 | P2_1/m | Cu-K-Se-Ta | 14 | # generated using pymatgen
data_KTaCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79824803
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16,
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8,
8,
8,
8,
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8,
8
] | [
1,
1,
1
] | mp-643066 | ZnH2SO5 | C2/c | H-O-S-Zn | 18 | # generated using pymatgen
data_ZnH2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21440518
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60,
60,
26,
26,
14,
14,
6
] | [
1,
1,
1
] | mp-6638 | Nd2Fe2Si2C | C2/m | C-Fe-Nd-Si | 7 | # generated using pymatgen
data_Nd2Fe2Si2C
_symmetry_space_group_name_H-M 'P 1'
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11.444128237198... | [
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73,
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6680 | RbCa2Ta3O10 | P4/mmm | Ca-O-Rb-Ta | 16 | # generated using pymatgen
data_RbCa2Ta3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94141900
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_chemical_formula_structu... | 0.027069 | 2.2025 | null | 0.000217 | 3,821.340959 | 99.761749 |
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20,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005050162> | RbCaTaO4 | P2_1/m | Ca-O-Rb-Ta | 14 | # generated using pymatgen
data_RbCaTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19856185
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.085573 | null | null | 0 | 3,977.077204 | 52.568974 |
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5.874290176... | [
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20,
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73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004624568> | Rb3Ca2TaO6 | C2/m | Ca-O-Rb-Ta | 12 | # generated using pymatgen
data_Rb3Ca2TaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95449995
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_symmetry_Int_Tables_number 1
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1.12533... | [
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37,
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20,
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73,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004581501> | Rb2Ca2TaO6 | C2/m | Ca-O-Rb-Ta | 11 | # generated using pymatgen
data_Rb2Ca2TaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86907446
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_symmetry_Int_Tables_number 1
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6.996839850421642
] | [
12,
48,
48
] | [
1,
1,
1
] | alex<agm003160281> | MgCd2 | I4/mmm | Cd-Mg | 3 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17885250
_cell_length_b 3.17885250
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_cell_angle_alpha 103.13012924
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.070935 | null | null | -0.000172 | 1,221.951454 | 44.599453 |
[
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... | [
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41,
41,
41,
41,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | mp-20932 | NbNiP | Pnma | Nb-Ni-P | 12 | # generated using pymatgen
data_NbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59417300
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_cell_length_c 7.11761000
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0 | 0 | 217.782771 | -0 | 5,825.501431 | 223.20816 |
[
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37,
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73,
73,
8,
8,
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8,
8,
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] | [
1,
1,
1
] | alex<agm002175475> | RbCaTa2O7 | P4/mmm | Ca-O-Rb-Ta | 11 | # generated using pymatgen
data_RbCaTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92650391
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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_structura... | 0.066465 | null | null | 0.0058 | 3,947.070213 | 92.574135 |
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56,
56,
39,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6492 | Ba2YSbO6 | Fm-3m | Ba-O-Sb-Y | 10 | # generated using pymatgen
data_Ba2YSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03186409
_cell_length_b 6.03186409
_cell_length_c 6.03186409
_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.5377 | null | 0 | 2,279.037632 | 122.195496 |
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4.5587755... | [
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8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002175376> | Ba2YSbO6 | R-3 | Ba-O-Sb-Y | 10 | # generated using pymatgen
data_Ba2YSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02865131
_cell_length_b 6.02865131
_cell_length_c 6.02865131
_cell_angle_alpha 60.03391683
_cell_angle_beta 60.03391683
_cell_angle_gamma 60.03391683
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000206 | null | null | 0 | 2,279.037632 | 122.151024 |
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59,
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32,
8,
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8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002299250> | Pr2MnGeO6 | R-3 | Ge-Mn-O-Pr | 10 | # generated using pymatgen
data_Pr2MnGeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52793212
_cell_length_b 5.54134622
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_cell_angle_beta 61.70829716
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.008281 | null | null | 0.039965 | 2,292.34986 | 128.838364 |
[
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56,
56,
20,
76,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6739 | Ba2CaOsO6 | Fm-3m | Ba-Ca-O-Os | 10 | # generated using pymatgen
data_Ba2CaOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97573254
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_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 0 | null | 0.013257 | 4,111.619706 | 115.17202 |
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... | [
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76,
76,
8,
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8,
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8,
8,
8
] | [
1,
1,
1
] | alex<agm004674180> | Ba3CaOs2O9 | P-3m1 | Ba-Ca-O-Os | 15 | # generated using pymatgen
data_Ba3CaOs2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88184002
_cell_length_b 5.88184002
_cell_length_c 7.21033082
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.000057 | 4,651.094055 | 131.040817 |
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6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-642729 | LaH3(CO2)3 | R3m | C-H-La-O | 13 | # generated using pymatgen
data_LaH3(CO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16814137
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_chemical_formula_struct... | 0.083088 | 4.0317 | null | 0.000002 | 1,832.997195 | 27.413925 |
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6,
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] | [
1,
1,
1
] | alex<agm004682406> | La8H3C3O | R-3m | C-H-La-O | 15 | # generated using pymatgen
data_La8H3C3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52278091
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_chemical_formula_structural ... | 0.070977 | null | null | -0.000187 | 2,983.706028 | 61.911461 |
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1,
1,
1
] | alex<agm004624224> | La6H3C2O | C2/m | C-H-La-O | 12 | # generated using pymatgen
data_La6H3C2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49516345
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1,
1,
1
] | alex<agm004853900> | La4HCO2 | P2/m | C-H-La-O | 8 | # generated using pymatgen
data_La4HCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77561169
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1,
1,
1
] | alex<agm002305609> | NbNiP | P-6m2 | Nb-Ni-P | 3 | # generated using pymatgen
data_NbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49138983
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_chemical_formula_structural ... | 0.085216 | null | null | 0.000004 | 5,825.501431 | 204.56398 |
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6,
8
] | [
1,
1,
1
] | alex<agm004811617> | La4H2CO | P2/m | C-H-La-O | 8 | # generated using pymatgen
data_La4H2CO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75664412
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41,
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8,
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8,
8,
8
] | [
1,
1,
1
] | mp-6474 | Ba3MgNb2O9 | P-3m1 | Ba-Mg-Nb-O | 15 | # generated using pymatgen
data_Ba3MgNb2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86239835
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15,
1,
1,
16,
8,
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8
] | [
1,
1,
1
] | mp-643033 | KPH2SO3 | Cm | H-K-O-P-S | 8 | # generated using pymatgen
data_KPH2SO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59935280
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_chemical_formula_structural ... | 0 | 4.4789 | null | null | 3,300.61066 | 23.080149 |
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47,
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1,
53,
53,
8,
8,
9,
9
] | [
1,
1,
1
] | mp-690687 | Ag2H2IOF | P2_1 | Ag-F-H-I-O | 14 | # generated using pymatgen
data_Ag2H2IOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86077500
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53,
53,
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8,
9,
9
] | [
1,
1,
1
] | alex<agm003216257> | Ag2H2IOF | Pmc2_1 | Ag-F-H-I-O | 14 | # generated using pymatgen
data_Ag2H2IOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92711743
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.038411 | null | null | -0 | 2,509.461525 | 16.210251 |
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82,
82,
16,
16,
16,
16,
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] | [
1,
1,
1
] | mp-675209 | Dy2PbS4 | I-42d | Dy-Pb-S | 14 | # generated using pymatgen
data_Dy2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39063969
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16,
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16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003450394> | Dy2PbS4 | Cmcm | Dy-Pb-S | 14 | # generated using pymatgen
data_Dy2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96856919
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_chemical_formula_structural... | 0.005896 | null | null | 0 | 2,284.347273 | 41.925156 |
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16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003568889> | Dy3PbS6 | P2_1/m | Dy-Pb-S | 20 | # generated using pymatgen
data_Dy3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03618251
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_chemical_formula_structura... | 0.093445 | null | null | 0.000436 | 2,340.912422 | 51.653126 |
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82,
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34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-675100 | Nd2PbSe4 | I-42d | Nd-Pb-Se | 14 | # generated using pymatgen
data_Nd2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83962503
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.024809 | 1.459 | null | -0.000001 | 2,301.048891 | 39.517067 |
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10.924437... | [
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34,
34,
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34
] | [
1,
1,
1
] | alex<agm003453357> | Nd2PbSe4 | Cmcm | Nd-Pb-Se | 14 | # generated using pymatgen
data_Nd2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22874120
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.046152 | null | null | 0.000068 | 2,301.048891 | 32.281334 |
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1,
1
] | alex<agm003610340> | NbNiP | Imm2 | Nb-Ni-P | 6 | # generated using pymatgen
data_NbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59868214
_cell_length_b 5.06606434
_cell_length_c 5.06606434
_cell_angle_alpha 82.98026134
_cell_angle_beta 69.19580970
_cell_angle_gamma 69.19580970
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.087366 | null | null | -0.000008 | 5,825.501431 | 212.928909 |
[
1.560322874245697,
0.9539950251310163,
2.4678826607615902,
4.576647008142756,
2.7982019296228238,
7.754496513275471,
3.0684849411942263,
1.8760984773769203,
5.11118958701853,
0,
0,
0
] | [
4.215547926436105,
0,
1.2534558770185302,
1.921421955952348,
3.7521969547538405,
1.2534558770185302,
0,
0,
7.71546742
] | [
60,
60,
82,
34
] | [
1,
1,
1
] | alex<agm001943364> | Nd2PbSe | R-3m | Nd-Pb-Se | 4 | # generated using pymatgen
data_Nd2PbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39795361
_cell_length_b 4.39795361
_cell_length_c 7.71546742
_cell_angle_alpha 73.44062001
_cell_angle_beta 73.44062001
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.022314 | null | null | 0.000041 | 2,466.369439 | 57.290726 |
[
1.4210176989480146,
0.8474186879212064,
1.819508581984921,
3.711236974832694,
2.2131825452319305,
7.942770784832696,
2.5661273368903545,
1.5303006165765685,
4.881139683408809,
0,
0,
0
] | [
3.4787164915394198,
0,
0.7727142684088083,
1.6535381822412893,
3.060601233153137,
0.7727142684088083,
0,
0,
8.21685083
] | [
64,
64,
49,
7
] | [
1,
1,
1
] | alex<agm001970332> | Gd2InN | R-3m | Gd-In-N | 4 | # generated using pymatgen
data_Gd2InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56350330
_cell_length_b 3.56350330
_cell_length_c 8.21685083
_cell_angle_alpha 77.47643213
_cell_angle_beta 77.47643213
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.070059 | null | null | 0.167733 | 2,732.961529 | 89.500328 |
[
2.4056702897159807,
1.481358037969466,
3.9362687623280888,
0,
0,
0,
1.2084119216102045,
0.7441130735611935,
1.9504751874564124,
3.602928657821757,
2.2186030023777388,
5.922062337199765
] | [
3.3178574859571683,
0,
1.0477834573280886,
1.4934830934747931,
2.962716075938932,
1.0477834573280886,
0,
0,
5.77697061
] | [
64,
49,
7,
7
] | [
1,
1,
1
] | alex<agm001970331> | GdInN2 | R-3m | Gd-In-N | 4 | # generated using pymatgen
data_GdInN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47937185
_cell_length_b 3.47937185
_cell_length_c 5.77697061
_cell_angle_alpha 72.47381940
_cell_angle_beta 72.47381940
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.091768 | null | null | 0.123268 | 2,436.397924 | 154.769989 |
[
0.21083207038085222,
3.97042036511357,
0.5458220306444415,
1.9800564041292135,
2.6469469100757133,
3.8961761901463654,
3.7492807378775748,
1.3234734550378566,
0.545822030644441,
0,
0,
0,
1.484617108072258,
0.021395324813080163,
5.93168306083281,
-0.3987223367408192,
1.430232923578755... | [
5.518505071625936,
0,
-2.8045321288574825,
-1.558392263367509,
5.2938938201514265,
-2.8045321288574825,
0,
0,
6.700708319003848
] | [
55,
55,
55,
25,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003579154> | Cs3MnH6 | I4/mmm | Cs-H-Mn | 10 | # generated using pymatgen
data_Cs3MnH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19025837
_cell_length_b 6.19025837
_cell_length_c 6.70070832
_cell_angle_alpha 116.93990718
_cell_angle_beta 116.93990718
_cell_angle_gamma 91.09844860
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.02949 | null | null | 0.010275 | 5,491.375398 | 16.263966 |
[
0.5182472883158327,
1.0007095506320849,
1.7696004840196782,
3.148496746473732,
4.641003063665263,
1.1556871834841966,
2.845309216485683,
2.6834090680745843,
4.421077267159391,
0.8214348183038815,
2.958303546222763,
-1.4957895996555162,
3.0386045482878004,
1.9667134855289328,
3.0280265379... | [
4.333645038174332,
0,
-0.9649530382066309,
-0.6669010033847672,
5.641712614297348,
-2.9950807032466216,
0,
0,
6.885321408957128
] | [
55,
55,
25,
25,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm002340368> | CsMnH4 | C2/m | Cs-H-Mn | 12 | # generated using pymatgen
data_CsMnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43977631
_cell_length_b 6.42216370
_cell_length_c 6.88532141
_cell_angle_alpha 117.79868235
_cell_angle_beta 102.55300565
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019021 | null | null | 0 | 4,771.638131 | 31.681631 |
[
0.04191655663787443,
3.898319906762203,
-0.07178372878719456,
1.8705792840823794,
1.2898146890074282,
3.168772507909012,
2.0043786086839033,
5.057067955618951,
2.9396359759203348,
4.8523459133754665,
0.9945705564049143,
2.130286757895831,
1.3095952929765533,
0.9945705564049145,
0.0615741... | [
5.549578218655981,
0,
-3.1316558332097966,
-3.65732545488901,
5.21701043550955,
-0.10890040339241307,
0,
0,
6.37221207
] | [
55,
55,
25,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003470462> | Cs2MnH5 | I4mm | Cs-H-Mn | 8 | # generated using pymatgen
data_Cs2MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37221207
_cell_length_b 6.37221207
_cell_length_c 6.37221207
_cell_angle_alpha 90.97922624
_cell_angle_beta 119.43626306
_cell_angle_gamma 119.43626306
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.003876 | null | null | 0.021677 | 5,280.621839 | 11.506388 |
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