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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
1.8984479149999998,
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0,
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0,
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0,
0,
3.79689583
] | [
63,
1,
1,
1,
46
] | [
1,
1,
1
] | mp-644246 | EuH3Pd | Pm-3m | Eu-H-Pd | 5 | # generated using pymatgen
data_EuH3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79689583
_cell_length_b 3.79689583
_cell_length_c 3.79689583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 5,118.151279 | 62.226616 |
[
1.8584849999999997,
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0.0349700866739349... | [
3.71697,
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60,
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1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-673303 | Nd(HO)3 | Pm | H-Nd-O | 14 | # generated using pymatgen
data_Nd(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71697000
_cell_length_b 6.52641600
_cell_length_c 6.57270054
_cell_angle_alpha 119.33455910
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004032 | 3.7306 | null | -0.000002 | 2,450.836506 | 66.882645 |
[
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2.7820815... | [
3.709442,
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0,
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60,
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1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-625403 | Nd(HO)3 | P2_1/m | H-Nd-O | 14 | # generated using pymatgen
data_Nd(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70944200
_cell_length_b 6.52242100
_cell_length_c 6.54571285
_cell_angle_alpha 118.99497051
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001076 | 3.5864 | null | 0.000001 | 2,450.836506 | 65.077774 |
[
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5.177356856693485,
2.8... | [
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60,
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1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-625397 | Nd(HO)3 | P6_3/m | H-Nd-O | 14 | # generated using pymatgen
data_Nd(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73789016
_cell_length_b 6.50832605
_cell_length_c 6.50906446
_cell_angle_alpha 119.93916980
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.7396 | 63.958238 | null | 2,450.836506 | 68.014679 |
[
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... | [
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0,
6.2933241
] | [
60,
60,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-625359 | NdHO2 | P2_1 | H-Nd-O | 8 | # generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85262900
_cell_length_b 4.35718200
_cell_length_c 6.29332410
_cell_angle_alpha 106.47941910
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.002614 | 4.1593 | null | 0 | 2,627.936323 | 64.486176 |
[
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0.9638210099999998,
3.220887411386179,
2.3433349175... | [
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0,
0,
6.30181471
] | [
60,
60,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002153997> | NdHO2 | P2_1/m | H-Nd-O | 8 | # generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85528404
_cell_length_b 4.45539873
_cell_length_c 6.30181471
_cell_angle_alpha 108.49768040
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 2,627.936323 | 66.637276 |
[
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7.150091128354774,
1.0100788813335322,
1.048839158546309,
3.37129913219... | [
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3.9118832651768414,
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0,
0,
6.67404822
] | [
60,
60,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002153999> | NdHO2 | Cc | H-Nd-O | 8 | # generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17400811
_cell_length_b 4.17400811
_cell_length_c 6.67404822
_cell_angle_alpha 72.72747029
_cell_angle_beta 72.72747029
_cell_angle_gamma 74.75642541
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.07734 | null | null | -0 | 2,627.936323 | 61.914059 |
[
3.253499375,
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0,
0,
0,
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4.8802490625,
4.8802490625,
3.253499375,
4.98048449452708e-16,
3.253499375,
0,
1.6267496875000003... | [
6.50699875,
0,
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-3.984387595621664e-16,
6.50699875,
3.984387595621664e-16,
0,
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] | [
37,
37,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm005400707> | Rb(CuS)3 | Pm-3n | Cu-Rb-S | 14 | # generated using pymatgen
data_Rb(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50699875
_cell_length_b 6.50699875
_cell_length_c 6.50699875
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000014 | 2,403.85946 | 61.068432 |
[
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2.8179456375,
4.598394452719964,
1.6149673339272217,
0.9393152125,
0.8605230282318096,
6.733107675345515,
0.939315... | [
3.75726085,
0,
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-3.2364328301671974e-16,
5.28549592,
3.2364328301671974e-16,
0,
0,
11.14255699
] | [
60,
60,
60,
60,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154002> | NdHO2 | Pnma | H-Nd-O | 16 | # generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75726085
_cell_length_b 5.28549592
_cell_length_c 11.14255699
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039549 | null | null | 0 | 2,627.936323 | 63.913418 |
[
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4.128709921550872,
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-... | [
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3.0965138166385084e-16,
0,
0,
5.70093115
] | [
60,
60,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154000> | NdHO2 | Pmn2_1 | H-Nd-O | 8 | # generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70688087
_cell_length_b 5.05699083
_cell_length_c 5.70093115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.051867 | null | null | -0 | 2,627.936323 | 62.83009 |
[
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6.238311934258187,
1.0078318863002238,
3.294415472183176,
3.80951818340... | [
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4.37639811,
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0,
0,
7.41771111
] | [
60,
60,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154001> | NdHO2 | Cmc2_1 | H-Nd-O | 8 | # generated using pymatgen
data_NdHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79426871
_cell_length_b 4.37639811
_cell_length_c 7.41771111
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.81846806
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033506 | null | null | 0.000055 | 2,627.936323 | 60.162807 |
[
3.014523561234621,
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-1.2002275678468333,
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3.2811898680995824,
-2.5768532034931804,
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-... | [
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-1.490364566240437,
4.2682246785469795,
-2.5957376045256524,
0,
0,
5.234886241356678
] | [
63,
63,
1,
1,
1,
1,
1,
44
] | [
1,
1,
1
] | alex<agm002216623> | Eu2H5Ru | I4mm | Eu-H-Ru | 8 | # generated using pymatgen
data_Eu2H5Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21313554
_cell_length_b 5.21313554
_cell_length_c 5.23488624
_cell_angle_alpha 119.86265020
_cell_angle_beta 119.86265020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.086239 | null | null | 0.133868 | 4,322.828261 | 44.83934 |
[
0.9987533555727232,
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3.0015087813257164,
6.537025946656001,
3.054666135387694,
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2.531496053344,
3.006417940092515,
1.0328205949655829,
11.600018053344,
0.8897458453632667,
0.8855554697428216,
9.068522,
1.13696390... | [
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0,
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0.01904516096041731,
4.034329376291299,
2.470341804898374e-16,
0,
0,
18.137044
] | [
60,
60,
60,
60,
33,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-690674 | NdAsSe | Cmce | As-Nd-Se | 12 | # generated using pymatgen
data_NdAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03437433
_cell_length_b 4.03437433
_cell_length_c 18.13704400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.27047847
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.000003 | 3,008.35157 | 54.92506 |
[
0.9959694299999999,
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6.528707530938923,
2.9879082899999996,
5.890989108288044,
3.3915829290610784,
0.9959694299999997,
5.300636951711956,
8.351728159061079,
2.98790829,
2.1604470882880435,
1.5685623009389227,
2.9879082899999996,
6.742812791331559,
0.3980200089809332,
... | [
3.98387772,
0,
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-4.568596343877701e-16,
7.46108404,
4.568596343877701e-16,
0,
0,
9.92029046
] | [
60,
60,
60,
60,
33,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002198982> | NdAsSe | Pnma | As-Nd-Se | 12 | # generated using pymatgen
data_NdAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98387772
_cell_length_b 7.46108404
_cell_length_c 9.92029046
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012708 | null | null | 0.000027 | 3,008.35157 | 55.512173 |
[
1.3497903870983918,
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2.3910344672687134,
2.5047349860078256,
1.5710768089475289,
1.779354249599029,
3.9187116972994898,
8.258360646541025,
-0.09105817758452352,
1.9593558486497449,
-0.4226203244863251,
0.7033107226818778,
0.7367551444147793,
3.264214... | [
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0,
-0.845240648910502,
-0.18211635516904703,
3.9187116972994898,
-0.8452406489726502,
0,
0,
9.526221619968926
] | [
60,
60,
33,
33,
34,
34
] | [
1,
1,
1
] | alex<agm003610234> | NdAsSe | I4/mmm | As-Nd-Se | 6 | # generated using pymatgen
data_NdAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01296642
_cell_length_b 4.01296642
_cell_length_c 9.52622162
_cell_angle_alpha 102.15912151
_cell_angle_beta 102.15912151
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.036451 | null | null | 0 | 3,008.35157 | 47.825207 |
[
-1.2285012004355007e-16,
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2.006294715,
0,
2.5276551419280398,
0,
0,
0,
2.006294715,
2.006294715,
2.4570024008710014e-16,
-1.2285012004355007e-16,
2.006294715,
3.4180624276998532,
2.006294715,
0,
5.692460342300146
] | [
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0,
2.4570024008710014e-16,
-2.4570024008710014e-16,
4.01258943,
2.4570024008710014e-16,
0,
0,
9.11052277
] | [
60,
60,
33,
33,
34,
34
] | [
1,
1,
1
] | alex<agm002329880> | NdAsSe | P4/nmm | As-Nd-Se | 6 | # generated using pymatgen
data_NdAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01258943
_cell_length_b 4.01258943
_cell_length_c 9.11052277
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021888 | null | null | -0.000065 | 3,008.35157 | 45.733139 |
[
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0,
2.965079382641062,
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7.40202025
] | [
60,
60,
33,
34
] | [
1,
1,
1
] | alex<agm001942994> | Nd2AsSe | R-3m | As-Nd-Se | 4 | # generated using pymatgen
data_Nd2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25540167
_cell_length_b 4.25540167
_cell_length_c 7.40202025
_cell_angle_alpha 73.29472724
_cell_angle_beta 73.29472724
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 3,038.235342 | 53.524803 |
[
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2.9268585045181608,
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7.73434311
] | [
60,
60,
33,
34
] | [
1,
1,
1
] | alex<agm005111230> | Nd2AsSe | R3m | As-Nd-Se | 4 | # generated using pymatgen
data_Nd2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17164433
_cell_length_b 4.17164433
_cell_length_c 7.73434311
_cell_angle_alpha 74.35458554
_cell_angle_beta 74.35458554
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082346 | null | null | 0.003417 | 3,038.235342 | 60.991474 |
[
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0,
6.54372704
] | [
37,
29,
16,
16
] | [
1,
1,
1
] | alex<agm002310934> | RbCuS2 | C2/m | Cu-Rb-S | 4 | # generated using pymatgen
data_RbCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47582173
_cell_length_b 5.47331883
_cell_length_c 6.54372704
_cell_angle_alpha 80.25462271
_cell_angle_beta 74.73829700
_cell_angle_gamma 71.66824862
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.098918 | null | null | 0 | 3,154.001195 | 24.109983 |
[
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] | [
60,
60,
60,
60,
33,
33,
34,
34
] | [
1,
1,
1
] | alex<agm003613805> | Nd2AsSe | Pmmn | As-Nd-Se | 8 | # generated using pymatgen
data_Nd2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24972171
_cell_length_b 6.02884078
_cell_length_c 8.53428423
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.003751 | null | null | 0.000013 | 3,038.235342 | 56.569557 |
[
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60,
60,
60,
60,
33,
33,
33,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003384251> | Nd8As3Se4 | C2/m | As-Nd-Se | 15 | # generated using pymatgen
data_Nd8As3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44977145
_cell_length_b 8.44977145
_cell_length_c 8.45463331
_cell_angle_alpha 119.91755120
_cell_angle_beta 119.91755120
_cell_angle_gamma 90.10420026
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.034042 | null | null | -0 | 2,995.712349 | 64.871811 |
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0.9021646713691441,
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2.792472392413245,
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1.85659... | [
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] | [
60,
60,
60,
33,
33,
34
] | [
1,
1,
1
] | alex<agm003429302> | Nd3As2Se | Immm | As-Nd-Se | 6 | # generated using pymatgen
data_Nd3As2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27136722
_cell_length_b 6.01588165
_cell_length_c 7.37972596
_cell_angle_alpha 114.05385782
_cell_angle_beta 106.82196463
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.000027 | 3,160.627528 | 68.080612 |
[
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2.002383154937078,
0.6159232301036845,
7.470473874357048,
2.002383154522282,
4.676240018858497... | [
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33,
33,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | mp-662714 | GdAs2Pd3 | C2/m | As-Gd-Pd | 18 | # generated using pymatgen
data_GdAs2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00476631
_cell_length_b 8.40691535
_cell_length_c 9.74983785
_cell_angle_alpha 107.36684320
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.77931617
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | -0.044102 | 5,812.898856 | 131.691391 |
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1.86017190234223,
1.3157394390338069,
4.840300854455683,
2.656020942172539,
3.0901742894558186... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002154096> | HBrO3 | P2_12_12_1 | Br-H-O | 20 | # generated using pymatgen
data_HBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77051579
_cell_length_b 6.19298062
_cell_length_c 8.49465521
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0 | null | null | -0 | 4,498.254917 | 6.156027 |
[
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1.7767463143526343,
6.515190754655786,
4.284978712375054,
2.0910256267275975,
9.158719196666... | [
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1.2806717498969395,
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0,
9.56580885
] | [
1,
1,
35,
35,
35,
35,
8,
8
] | [
1,
1,
1
] | alex<agm002082173> | HBr2O | P1 | Br-H-O | 8 | # generated using pymatgen
data_HBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51021585
_cell_length_b 5.63713625
_cell_length_c 9.56580885
_cell_angle_alpha 76.86861358
_cell_angle_beta 86.59537863
_cell_angle_gamma 68.20328284
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.035074 | null | null | -0 | 6,317.566269 | 7.882123 |
[
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5.204579420106886,
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3.5820361293315606,
6.3086295765370055,
3.037037670272798,
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7.6472257... | [
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2.05913426787524,
5.212877583210281,
0.712289532020263,
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0,
8.58720981
] | [
1,
1,
35,
35,
35,
35,
8,
8
] | [
1,
1,
1
] | alex<agm002082170> | HBr2O | P1 | Br-H-O | 8 | # generated using pymatgen
data_HBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53022769
_cell_length_b 5.64991000
_cell_length_c 8.58720981
_cell_angle_alpha 82.75739390
_cell_angle_beta 81.19641787
_cell_angle_gamma 67.70004063
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.040925 | null | null | -0 | 6,317.566269 | 4.808376 |
[
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5.114428042000305,
3.5360411811976125,
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7.7235440509... | [
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0,
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] | [
1,
1,
35,
35,
35,
35,
8,
8
] | [
1,
1,
1
] | alex<agm002082171> | HBr2O | P1 | Br-H-O | 8 | # generated using pymatgen
data_HBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05430046
_cell_length_b 5.71560754
_cell_length_c 8.16476219
_cell_angle_alpha 74.32626525
_cell_angle_beta 79.78829080
_cell_angle_gamma 67.63569528
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.050126 | null | null | 0 | 6,317.566269 | 4.027466 |
[
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5.7581916127171695,
4.076801557635381,
2.3437209470127516,
7.890849442076... | [
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] | [
1,
1,
35,
35,
35,
35,
8,
8
] | [
1,
1,
1
] | alex<agm002082172> | HBr2O | P1 | Br-H-O | 8 | # generated using pymatgen
data_HBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91811356
_cell_length_b 5.84509303
_cell_length_c 8.61724925
_cell_angle_alpha 77.95129949
_cell_angle_beta 89.18509279
_cell_angle_gamma 70.02887754
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.045029 | null | null | -0.000004 | 6,317.566269 | 3.599744 |
[
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4.396694629793799,
1.7876659481633264,
1.450874989758394,
4.77487937978922,
6.27767157630437... | [
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] | [
1,
1,
35,
35,
35,
35,
8,
8
] | [
1,
1,
1
] | alex<agm002082168> | HBr2O | P1 | Br-H-O | 8 | # generated using pymatgen
data_HBr2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47076726
_cell_length_b 5.63472405
_cell_length_c 8.27967765
_cell_angle_alpha 91.21051125
_cell_angle_beta 101.72884981
_cell_angle_gamma 98.60537006
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055778 | null | null | -0.000006 | 6,317.566269 | 6.13334 |
[
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2.7292430176934546,
4.075078680919406,
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4.461385652284375,... | [
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] | [
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37,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002311141> | RbCuS3 | C2/c | Cu-Rb-S | 10 | # generated using pymatgen
data_RbCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93890923
_cell_length_b 7.03229481
_cell_length_c 7.17510510
_cell_angle_alpha 82.35560453
_cell_angle_beta 71.63738639
_cell_angle_gamma 65.02266650
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.059129 | null | null | 0.000055 | 2,872.330846 | 9.491308 |
[
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2.357115866439529,
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] | [
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0,
0,
6.42690923
] | [
68,
29,
34,
34
] | [
1,
1,
1
] | mp-675180 | ErCuSe2 | P3m1 | Cu-Er-Se | 4 | # generated using pymatgen
data_ErCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08264444
_cell_length_b 4.08264444
_cell_length_c 6.42690923
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.009733 | 1.0496 | null | null | 2,350.941926 | 56.253109 |
[
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2.2215779058727554,
2.0301337549999996,
4.826120478714884,
5.6838628548772006,
2.03013375... | [
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7.00749273
] | [
68,
68,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002208788> | ErCuSe2 | P2/m | Cu-Er-Se | 8 | # generated using pymatgen
data_ErCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06026751
_cell_length_b 6.44967027
_cell_length_c 7.00749273
_cell_angle_alpha 91.22845921
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.004983 | null | null | 0.00003 | 2,350.941926 | 40.243462 |
[
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1.9418663869843453,
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3.25515460244... | [
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0,
6.46131918
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68,
68,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002267674> | ErCuSe2 | P-42_1m | Cu-Er-Se | 8 | # generated using pymatgen
data_ErCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37158203
_cell_length_b 6.46131918
_cell_length_c 6.46131918
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.047291 | null | null | -0.000043 | 2,350.941926 | 54.813786 |
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5.617342025267618,
0.295841521364472,
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3.822003723702015,
1.15722416106161... | [
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34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002146846> | ErCuSe2 | P2_1/c | Cu-Er-Se | 16 | # generated using pymatgen
data_ErCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58062438
_cell_length_b 7.07591901
_cell_length_c 7.28327294
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026246 | null | null | 0.000023 | 2,350.941926 | 44.456295 |
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68,
68,
29,
34
] | [
1,
1,
1
] | alex<agm001942705> | Er2CuSe | R-3m | Cu-Er-Se | 4 | # generated using pymatgen
data_Er2CuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89584401
_cell_length_b 3.89584401
_cell_length_c 7.42883155
_cell_angle_alpha 74.79869918
_cell_angle_beta 74.79869918
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.069745 | null | null | 0.00061 | 2,688.227007 | 70.211357 |
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34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003447233> | Er2CuSe4 | P2_1/m | Cu-Er-Se | 14 | # generated using pymatgen
data_Er2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88484959
_cell_length_b 6.94337031
_cell_length_c 7.96430689
_cell_angle_alpha 106.54247352
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.094754 | null | null | -0.000035 | 2,426.685941 | 42.801346 |
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7.78522174786... | [
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68,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002207802> | ErCu2Se3 | C2/m | Cu-Er-Se | 12 | # generated using pymatgen
data_ErCu2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96310818
_cell_length_b 6.92773436
_cell_length_c 10.38189231
_cell_angle_alpha 98.83113530
_cell_angle_beta 100.88852635
_cell_angle_gamma 90.09916595
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.059389 | null | null | 0.000097 | 2,182.125855 | 41.111019 |
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2.9... | [
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68,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003430387> | ErCu2Se3 | P2_1/m | Cu-Er-Se | 12 | # generated using pymatgen
data_ErCu2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92896221
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_cell_length_c 10.61267864
_cell_angle_alpha 94.25817674
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.08243 | null | null | 0.000039 | 2,182.125855 | 28.918289 |
[
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1.0899476131199999,
0.5298519027248672,
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2.4913... | [
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63,
63,
12,
12,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-643756 | EuMgH4 | Cmc2_1 | Eu-H-Mg | 12 | # generated using pymatgen
data_EuMgH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87925200
_cell_length_b 5.56823000
_cell_length_c 6.84709905
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.45588688
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.003979 | 0.1706 | null | 0.098692 | 2,741.496803 | 40.411751 |
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30,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | mp-643651 | Rb3ZnH5 | I4/mcm | H-Rb-Zn | 18 | # generated using pymatgen
data_Rb3ZnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97083600
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_cell_angle_alpha 119.38597691
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.001254 | 3.2933 | null | -0.000006 | 5,166.666977 | 17.414219 |
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2.385000041883,
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1.955893021... | [
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12,
12,
12,
12,
25,
25,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-1029288 | Mg2MnN3 | Cmc2_1 | Mg-Mn-N | 12 | # generated using pymatgen
data_Mg2MnN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96584300
_cell_length_b 5.77178834
_cell_length_c 5.77178834
_cell_angle_alpha 119.51975924
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019449 | 0.1132 | null | 0.027661 | 990.6256 | 126.070526 |
[
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1.51221206... | [
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37,
37,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | alex<agm003440940> | Rb2ZnH4 | P2_1/m | H-Rb-Zn | 14 | # generated using pymatgen
data_Rb2ZnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04884828
_cell_length_b 6.18347565
_cell_length_c 8.50082810
_cell_angle_alpha 102.93836660
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.015763 | null | null | -0 | 4,865.314037 | 12.262323 |
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3.717216347784145... | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003571095> | Pr3AlO6 | Cmc2_1 | Al-O-Pr | 20 | # generated using pymatgen
data_Pr3AlO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61423816
_cell_length_b 7.47233873
_cell_length_c 7.47233873
_cell_angle_alpha 102.79973978
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.006735 | null | null | 0 | 2,538.791694 | 97.49649 |
[
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9.574108835843473,
1.9101649163462986,
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5.50388960415... | [
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10.05199896
] | [
59,
59,
59,
59,
59,
59,
13,
13,
8,
8
] | [
1,
1,
1
] | alex<agm002366807> | Pr3AlO | Cmcm | Al-O-Pr | 10 | # generated using pymatgen
data_Pr3AlO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82032987
_cell_length_b 6.74195775
_cell_length_c 10.05199896
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.45874958
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.05969 | null | null | -0 | 2,889.008266 | 59.095234 |
[
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65,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-675645 | Tb2PbS4 | I-42d | Pb-S-Tb | 14 | # generated using pymatgen
data_Tb2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39358491
_cell_length_b 7.39358491
_cell_length_c 7.39358491
_cell_angle_alpha 109.73804527
_cell_angle_beta 109.33797329
_cell_angle_gamma 109.33797329
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.06218 | 2.0344 | null | -0.000024 | 2,275.421434 | 41.840656 |
[
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1.388373837370453,
10.2475674... | [
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82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm003450396> | Tb2PbS4 | Cmcm | Pb-S-Tb | 14 | # generated using pymatgen
data_Tb2PbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98522121
_cell_length_b 6.85590901
_cell_length_c 13.66342326
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 106.89635620
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.012834 | null | null | -0 | 2,275.421434 | 38.974163 |
[
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] | [
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0,
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] | [
65,
65,
82,
16
] | [
1,
1,
1
] | alex<agm003636802> | Tb2PbS | R-3m | Pb-S-Tb | 4 | # generated using pymatgen
data_Tb2PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87241497
_cell_length_b 3.87669959
_cell_length_c 8.20451804
_cell_angle_alpha 103.39987342
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.96344624
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026551 | null | null | -0.000037 | 2,495.64349 | 53.357838 |
[
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1.6450751899213196,
5.06176927624423,
1.8265564103287029,
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] | [
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0,
8.41152497
] | [
65,
65,
82,
16
] | [
1,
1,
1
] | alex<agm005114324> | Tb2PbS | R3m | Pb-S-Tb | 4 | # generated using pymatgen
data_Tb2PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82914346
_cell_length_b 3.82914346
_cell_length_c 8.41152497
_cell_angle_alpha 76.84342522
_cell_angle_beta 76.84342522
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.032779 | null | null | 0.000662 | 2,495.64349 | 57.80933 |
[
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16,
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16,
16
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1,
1,
1
] | alex<agm003568891> | Tb3PbS6 | R-3 | Pb-S-Tb | 20 | # generated using pymatgen
data_Tb3PbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12735847
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_chemical_formula_structural ... | 0.091302 | null | null | -0 | 2,331.623589 | 47.473976 |
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55,
55,
11,
21,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-6204 | Cs2NaScF6 | Fm-3m | Cs-F-Na-Sc | 10 | # generated using pymatgen
data_Cs2NaScF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35893774
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1,
1,
1
] | alex<agm005072097> | CsNaScF6 | Imma | Cs-F-Na-Sc | 18 | # generated using pymatgen
data_CsNaScF6
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_cell_length_a 7.32250088
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_chemical_formula_structural ... | 0.080569 | null | null | 0.005924 | 3,754.951721 | 27.727451 |
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12,
25,
25,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-1402707 | Mg2MnN2 | C2/m | Mg-Mn-N | 10 | # generated using pymatgen
data_Mg2MnN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34430600
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] | [
1,
1,
1
] | alex<agm004497853> | Cs2NaSc3F12 | R-3m | Cs-F-Na-Sc | 18 | # generated using pymatgen
data_Cs2NaSc3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78830419
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37,
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16,
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8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | mp-6384 | RbSO2F | P2_1/m | F-O-Rb-S | 10 | # generated using pymatgen
data_RbSO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88563300
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.011755 | 4.1099 | null | -0 | 3,497.115016 | 19.889671 |
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8,
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9,
9,
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9
] | [
1,
1,
1
] | alex<agm004709173> | Rb12SO3F4 | Im-3 | F-O-Rb-S | 20 | # generated using pymatgen
data_Rb12SO3F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05409679
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_symmetry_Int_Tables_number 1
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49,
31,
31,
16,
16,
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16,
16,
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16,
16
] | [
1,
1,
1
] | mp-630773 | CdInGaS4 | P-3m1 | Cd-Ga-In-S | 14 | # generated using pymatgen
data_CdInGaS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91499319
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.080175 | 0.2643 | null | null | 1,496.909777 | 28.851456 |
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8,
8,
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9,
9
] | [
1,
1,
1
] | mp-6509 | Sr3GaO4F | I4/mcm | F-Ga-O-Sr | 18 | # generated using pymatgen
data_Sr3GaO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84814400
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 3.6718 | null | null | 2,361.8857 | 83.195114 |
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67,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | mp-6646 | HoNi2B2C | I4/mmm | B-C-Ho-Ni | 6 | # generated using pymatgen
data_HoNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52986400
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | -0.00005 | 2,331.425737 | 182.091599 |
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6,
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] | [
1,
1,
1
] | alex<agm004487723> | Ho3Ni2B2C3 | I4/mmm | B-C-Ho-Ni | 10 | # generated using pymatgen
data_Ho3Ni2B2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57148515
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.063799 | null | null | -0.000357 | 2,644.234071 | 157.306824 |
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56,
56,
3,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6270 | Ba2LiReO6 | Fm-3m | Ba-Li-O-Re | 10 | # generated using pymatgen
data_Ba2LiReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82140248
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_cell_length_c 5.82140248
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 1.8198 | null | null | 2,347.182433 | 116.53038 |
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75,
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] | [
1,
1,
1
] | alex<agm004588499> | BaLi2Re2O7 | I4/mmm | Ba-Li-O-Re | 12 | # generated using pymatgen
data_BaLi2Re2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91507988
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.078805 | null | null | -0.000008 | 2,610.244694 | 135.711899 |
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8,
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] | [
1,
1,
1
] | alex<agm004703855> | Ba4Li(ReO4)3 | Im-3m | Ba-Li-O-Re | 20 | # generated using pymatgen
data_Ba4Li(ReO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06773626
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_cell_angle_beta 109.47122063
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_symmetry_Int_Tables_number 1
_chemical_formula_stru... | 0.048509 | null | null | 0.000035 | 2,473.102991 | 144.04512 |
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] | [
12,
12,
48,
48,
48,
48
] | [
1,
1,
1
] | mp-1094757 | MgCd2 | Cmcm | Cd-Mg | 6 | # generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17718300
_cell_length_b 5.36273400
_cell_length_c 5.44203285
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03154 | 0 | null | 0.000003 | 1,221.951454 | 42.652615 |
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3.1781... | [
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8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003503354> | Ti2GeO6 | P4_2/mnm | Ge-O-Ti | 18 | # generated using pymatgen
data_Ti2GeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59229189
_cell_length_b 4.59229189
_cell_length_c 8.88678474
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061762 | null | null | 0 | 1,283.005208 | 188.905716 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-6524 | CaMg3(CO3)4 | R32 | C-Ca-Mg-O | 20 | # generated using pymatgen
data_CaMg3(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14443475
_cell_length_b 6.14443475
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_cell_angle_beta 102.95625077
_cell_angle_gamma 102.95625077
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.003646 | 5.1119 | null | -0 | 613.526213 | 86.326736 |
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0.13680... | [
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1,
1,
1,
1,
78,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-632760 | Na2H6PtO6 | P-3 | H-Na-O-Pt | 15 | # generated using pymatgen
data_Na2H6PtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59152637
_cell_length_b 5.93736619
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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_structura... | 0 | 2.6137 | null | null | 5,477.51945 | 47.083214 |
[
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3.039978244674987... | [
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5,
8,
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8,
8,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | mp-6632 | Ca5B3O9F | Cm | B-Ca-F-O | 18 | # generated using pymatgen
data_Ca5B3O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57233613
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 4.2368 | null | -0.000004 | 1,177.178035 | 78.500572 |
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-644506 | NaAlH2CO5 | Imma | Al-C-H-Na-O | 20 | # generated using pymatgen
data_NaAlH2CO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64549314
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_cell_length_c 6.84260686
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_cell_angle_gamma 65.63644801
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | 4.943 | null | null | 595.019465 | 43.908058 |
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6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-699136 | NaAlH2CO5 | Ima2 | Al-C-H-Na-O | 20 | # generated using pymatgen
data_NaAlH2CO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64113000
_cell_length_b 6.78329400
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_cell_angle_alpha 119.61498244
_cell_angle_beta 114.26525011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.000753 | 5.1122 | null | null | 595.019465 | 46.157738 |
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3.0997... | [
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7,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-643394 | NaInH8(NF3)2 | Fm-3m | F-H-In-N-Na | 18 | # generated using pymatgen
data_NaInH8(NF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19948234
_cell_length_b 6.19948234
_cell_length_c 6.19948234
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.027866 | 5.0081 | null | null | 1,522.893372 | 24.936796 |
[
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0.958882723109467,
4.380920787394321,
6.049108328362195,
4.277365519116928,
6.4130681800000024,
4.87... | [
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5.236248242226393,
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6.41306818
] | [
55,
55,
1,
1,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | mp-643243 | Cs2H6Pt | Fm-3m | Cs-H-Pt | 9 | # generated using pymatgen
data_Cs2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41306818
_cell_length_b 6.41306818
_cell_length_c 6.41306818
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.9083 | 11.358171 | 0 | 7,312.143821 | 13.262645 |
[
3.776307095689896,
3.500428712062889,
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4.567447281545286,
7.893731151884751,
0.9659807694037542,
1.3533217388342038,
6.05128695467505... | [
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6.05251383
] | [
55,
55,
1,
1,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | alex<agm003485277> | Cs2H6Pt | P-3m1 | Cs-H-Pt | 9 | # generated using pymatgen
data_Cs2H6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32964743
_cell_length_b 6.05251383
_cell_length_c 6.05251383
_cell_angle_alpha 60.13026787
_cell_angle_beta 89.79820753
_cell_angle_gamma 89.79820753
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043918 | null | null | 0.000021 | 7,312.143821 | 12.66447 |
[
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55,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | mp-643010 | Cs2H4Pt | P4_2/mnm | Cs-H-Pt | 14 | # generated using pymatgen
data_Cs2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23042500
_cell_length_b 6.23042500
_cell_length_c 8.96065700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.2534 | null | -0.000001 | 7,312.143821 | 9.685124 |
[
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1.5828589808486659e-10,
2.5200881419730297,
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] | [
55,
55,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | alex<agm002216604> | Cs2H4Pt | I4/mmm | Cs-H-Pt | 7 | # generated using pymatgen
data_Cs2H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27244265
_cell_length_b 6.27244265
_cell_length_c 6.27244265
_cell_angle_alpha 90.60281410
_cell_angle_beta 119.65257755
_cell_angle_gamma 119.65257755
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.003782 | null | null | -0 | 7,312.143821 | 9.303483 |
[
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3.124248... | [
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22,
32,
32,
8,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003747370> | TiGeO4 | P2_1/c | Ge-O-Ti | 12 | # generated using pymatgen
data_TiGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54861338
_cell_length_b 5.41910642
_cell_length_c 5.44173078
_cell_angle_alpha 113.61918128
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077322 | null | null | 0 | 1,336.562882 | 186.201447 |
[
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] | [
55,
1,
1,
1,
1,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | alex<agm003518318> | Cs(H4Pt)2 | P2/m | Cs-H-Pt | 11 | # generated using pymatgen
data_Cs(H4Pt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59578763
_cell_length_b 5.56283168
_cell_length_c 6.91319461
_cell_angle_alpha 112.52596297
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.068669 | null | null | 0 | 8,312.334521 | 44.372284 |
[
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1.4134452052062292,
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0.4870262788325148,
0.5402481914427212,
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0
] | [
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4.3018213462362755,
-1.390332032122524,
0,
0,
7.42212962071343
] | [
55,
55,
1,
1,
78
] | [
1,
1,
1
] | alex<agm002279325> | Cs2H2Pt | I4/mmm | Cs-H-Pt | 5 | # generated using pymatgen
data_Cs2H2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54295599
_cell_length_b 4.54295599
_cell_length_c 7.42212962
_cell_angle_alpha 107.82082032
_cell_angle_beta 107.82082032
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.006893 | null | null | 0 | 7,312.143821 | 16.02816 |
[
3.93815042002283,
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2.9236212001103294,
1.6585840157994363,
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2.489491742185432,
2.208241971073595,
4.660218535022901,
1.647841192436622,
10.140747480112058,... | [
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8.947878862913766,
0.604760555986997,
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] | [
55,
55,
55,
55,
1,
1,
1,
1,
78
] | [
1,
1,
1
] | alex<agm003596372> | Cs4H4Pt | I4/m | Cs-H-Pt | 9 | # generated using pymatgen
data_Cs4H4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73171464
_cell_length_b 9.25536693
_cell_length_c 9.25536693
_cell_angle_alpha 86.25353246
_cell_angle_beta 75.18967111
_cell_angle_gamma 75.18967111
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.051863 | null | null | 0.000535 | 6,832.194258 | 9.212047 |
[
1.012094231980521,
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3.4344063712397643,
3.5752228122352667,
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0.6551661788232565,
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4.764430702326065,
1.615247288541496,
0.39902155146037155,
1.6170072926422927,
-0.1848703... | [
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6.21814558
] | [
55,
55,
1,
1,
1,
1,
1,
1,
78,
78
] | [
1,
1,
1
] | alex<agm003710399> | CsH3Pt | C2/c | Cs-H-Pt | 10 | # generated using pymatgen
data_CsH3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58942564
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_cell_angle_beta 96.93486973
_cell_angle_gamma 96.93486973
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061902 | null | null | 0.000037 | 7,843.841003 | 18.565365 |
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82,
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34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-675146 | Pr2PbSe4 | I-42d | Pb-Pr-Se | 14 | # generated using pymatgen
data_Pr2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88259672
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_cell_length_c 7.88259672
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.029145 | 1.6587 | null | -0.000001 | 2,294.42911 | 44.627728 |
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34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003450303> | Pr2PbSe4 | Cmcm | Pb-Pr-Se | 14 | # generated using pymatgen
data_Pr2PbSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25475527
_cell_length_b 7.33218773
_cell_length_c 14.62060162
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_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.064068 | null | null | -0 | 2,294.42911 | 36.136368 |
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34
] | [
1,
1,
1
] | alex<agm003384308> | Pr3(PbSe2)4 | C2/m | Pb-Pr-Se | 15 | # generated using pymatgen
data_Pr3(PbSe2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63768976
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_cell_angle_alpha 90.12823047
_cell_angle_beta 119.76359123
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.096559 | null | null | 0.000001 | 2,125.354118 | 42.386116 |
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59,
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59,
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82,
34,
34,
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] | [
1,
1,
1
] | alex<agm002381703> | Pr4PbSe3 | I4/mmm | Pb-Pr-Se | 8 | # generated using pymatgen
data_Pr4PbSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17401077
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.000028 | 2,550.620049 | 59.092457 |
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67,
67,
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16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-675406 | Yb(HoS2)2 | I-42d | Ho-S-Yb | 14 | # generated using pymatgen
data_Yb(HoS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20786405
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_chemical_formula_structu... | 0.016624 | 2.1723 | null | -0.000008 | 2,673.252857 | 52.915787 |
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4.40949949
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26,
50,
44,
44
] | [
1,
1,
1
] | mp-636599 | FeSnRu2 | Fm-3m | Fe-Ru-Sn | 4 | # generated using pymatgen
data_FeSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40949949
_cell_length_b 4.40949949
_cell_length_c 4.40949949
_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.049558 | 0 | 200.614126 | null | 5,004.682834 | 200.095291 |
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22,
32,
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8,
8,
8
] | [
1,
1,
1
] | alex<agm002173922> | TiGeO4 | I-4m2 | Ge-O-Ti | 6 | # generated using pymatgen
data_TiGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74100270
_cell_length_b 3.74100270
_cell_length_c 5.56101350
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06022 | null | null | 0 | 1,336.562882 | 167.776611 |
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6.02401123
] | [
64,
26,
26,
32,
32
] | [
1,
1,
1
] | mp-637965 | Gd(FeGe)2 | I4/mmm | Fe-Gd-Ge | 5 | # generated using pymatgen
data_Gd(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97505737
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | null | -0.028775 | 2,220.735358 | 107.425095 |
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1,
1,
1,
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46,
46
] | [
1,
1,
1
] | mp-642736 | K3H5Pd | P4/mbm | H-K-Pd | 18 | # generated using pymatgen
data_K3H5Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85385427
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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 ... | 0.027459 | 2.7196 | null | null | 7,580.555788 | 13.115792 |
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19,
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1,
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46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002839905> | KHPd2 | Fd-3m | H-K-Pd | 8 | # generated using pymatgen
data_KHPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87853504
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_cell_angle_alpha 60.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0 | null | null | -0 | 7,875.848015 | 55.9487 |
[
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46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003671441> | K(H2Pd)4 | F-43m | H-K-Pd | 13 | # generated using pymatgen
data_K(H2Pd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89327400
_cell_length_b 5.89327400
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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 ... | 0.090664 | null | null | -0 | 7,932.702022 | 68.16732 |
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46,
46,
46
] | [
1,
1,
1
] | alex<agm003453629> | K(H2Pd)2 | Fd-3m | H-K-Pd | 14 | # generated using pymatgen
data_K(H2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09024585
_cell_length_b 6.09024585
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_cell_angle_alpha 119.90645872
_cell_angle_beta 119.90645872
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.077611 | null | null | 0 | 7,875.848015 | 96.51902 |
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46,
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46
] | [
1,
1,
1
] | alex<agm003409746> | KH3Pd2 | Cmcm | H-K-Pd | 12 | # generated using pymatgen
data_KH3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42499357
_cell_length_b 6.32305948
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_cell_angle_alpha 100.37360232
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064138 | null | null | 0 | 7,875.848015 | 33.427444 |
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46,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-628606 | Rb2PdI6 | Fm-3m | I-Pd-Rb | 9 | # generated using pymatgen
data_Rb2PdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09637689
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_cell_angle_alpha 60.00000000
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018665 | 0 | 8.690525 | -0.000003 | 5,325.294527 | 9.355284 |
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] | [
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53,
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53,
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] | [
1,
1,
1
] | alex<agm002180117> | Rb2PdI6 | I4/mmm | I-Pd-Rb | 9 | # generated using pymatgen
data_Rb2PdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87072118
_cell_length_b 7.87072118
_cell_length_c 7.87072118
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_cell_angle_gamma 109.96932287
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.022218 | null | null | 0.000016 | 5,325.294527 | 8.243568 |
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53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003767126> | RbPdI6 | C2/m | I-Pd-Rb | 8 | # generated using pymatgen
data_RbPdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24412524
_cell_length_b 8.24412524
_cell_length_c 8.30236091
_cell_angle_alpha 63.66260063
_cell_angle_beta 63.66260063
_cell_angle_gamma 86.45130675
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061808 | null | null | 0 | 5,264.804956 | 5.611197 |
[
1.8448688445154091,
6.644823174017789,
-0.4515674520791989,
2.2719306216490622,
2.617360589807314,
5.979037048266351,
-0.2613931450393843,
6.990568545704325,
4.395525223128715,
4.378192611203856,
2.271615218120778,
1.1319443730584373,
-0.37746978235440026,
8.356042096969059,
2.0876749218... | [
5.0989376178198365,
0,
-0.33862467524519047,
-0.982138151655365,
9.262183763825103,
-4.461365518567659,
0,
0,
10.32745979
] | [
37,
37,
46,
46,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003325934> | Rb2Pd2I7 | C2/m | I-Pd-Rb | 11 | # generated using pymatgen
data_Rb2Pd2I7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11016942
_cell_length_b 10.32745979
_cell_length_c 10.32745979
_cell_angle_alpha 115.59395490
_cell_angle_beta 93.79948104
_cell_angle_gamma 93.79948104
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.097786 | null | null | 0 | 5,496.647999 | 6.414548 |
[
-7.673922796101909e-10,
1.902386865111346,
5.224102555,
-3.259780760285758e-8,
1.894464096168653,
1.9817128538127276e-16,
3.183361139231206,
1.9058641002128769,
3.942884415236887e-16,
-1.5672219487623218,
4.731100554926565,
5.224102555,
-1.599745171684131,
4.726268472645401,
3.9643734533... | [
6.36672228,
0,
3.8984930306310695e-16,
-3.1833611422869965,
5.669528307459314,
3.9813896235179477e-16,
0,
0,
10.44820511
] | [
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
51
] | [
1,
1,
1
] | mp-1027963 | YMg14Sb | Amm2 | Mg-Sb-Y | 16 | # generated using pymatgen
data_YMg14Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36672228
_cell_length_b 6.50210269
_cell_length_c 10.44820511
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.31360354
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.089058 | 0 | null | 0 | 1,479.798801 | 38.955982 |
[
0.28199270225080236,
3.9056475273313658,
8.898935565312309,
0,
0,
5.97783938,
8.15054872669535,
5.375147442668634,
2.6334336889191294,
4.498263416723878,
0.7347499576686342,
2.7094414324280294,
4.216270714473076,
4.640397485,
-0.21165475288428018,
3.934278012222273,
8.546045012331366... | [
8.432541428946152,
0,
-0.4233095057685609,
-5.682847926776678e-16,
9.28079497,
5.682847926776678e-16,
0,
0,
11.95567876
] | [
37,
37,
37,
37,
37,
37,
46,
46,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003572699> | Rb3PdI6 | P2_1/c | I-Pd-Rb | 20 | # generated using pymatgen
data_Rb3PdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44315971
_cell_length_b 9.28079497
_cell_length_c 11.95567876
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.87380808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085624 | null | null | 0.002132 | 5,376.587016 | 7.88816 |
[
0,
0,
0,
2.859576305,
3.5225490849129466,
2.0903574974622163,
2.859576305,
2.6829757182891374,
-0.4907702463239327,
2.8595763049999996,
6.190385169039056,
1.5906030618427909,
-2.1569392308390392e-16,
3.5225490849129466,
2.0903574974622163,
2.859576305,
0.8547130007868381,
2.5901119... | [
5.71915261,
0,
3.5019709688358653e-16,
-4.3138784616780783e-16,
7.045098169825893,
-3.845637695075567,
0,
0,
8.02635269
] | [
37,
46,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003760236> | RbPdI5 | Cmmm | I-Pd-Rb | 7 | # generated using pymatgen
data_RbPdI5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71915261
_cell_length_b 8.02635269
_cell_length_c 8.02635269
_cell_angle_alpha 118.62836319
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.07065 | null | null | 0 | 5,336.180927 | 6.412785 |
[
0,
0,
0,
4.357858651504165,
2.9469921361771185e-16,
7.703678507650218,
-2.1789293257520823,
3.774016297467763,
7.703678508674891,
2.178929325752081,
3.774016297467763,
1.5407357013251086,
8.71571730300833,
2.5656247382644483e-16,
1.5407357003004378,
5.224216814028685,
1.4863096673434... | [
8.71571730300833,
0,
-3.0814714046995624,
-4.3578586515041655,
7.548032594935526,
-3.0814714026502195,
0,
0,
9.24441421
] | [
37,
46,
46,
46,
46,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003590567> | Rb(PdI3)4 | Im-3 | I-Pd-Rb | 17 | # generated using pymatgen
data_Rb(PdI3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24441421
_cell_length_b 9.24441421
_cell_length_c 9.24441421
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.091183 | null | null | -0.000083 | 5,520.126019 | 5.335995 |
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