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<agm003366376> | La4Ge2Au5 | P2/m | Au-Ge-La | 11 | # generated using pymatgen
data_La4Ge2Au5
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1,
1,
1
] | alex<agm003720756> | LaGeAu3 | Cmcm | Au-Ge-La | 10 | # generated using pymatgen
data_LaGeAu3
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1,
1,
1
] | alex<agm003343078> | La2Ge5Au3 | Ibam | Au-Ge-La | 20 | # generated using pymatgen
data_La2Ge5Au3
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] | [
1,
1,
1
] | alex<agm003411608> | La2GeAu3 | Pmm2 | Au-Ge-La | 6 | # generated using pymatgen
data_La2GeAu3
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_cell_length_a 3.83738629
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1,
1,
1
] | alex<agm003337655> | La3(Ge2Au)2 | C2/m | Au-Ge-La | 9 | # generated using pymatgen
data_La3(Ge2Au)2
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1,
1,
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] | alex<agm002214095> | La(GeAu)2 | I4/mmm | Au-Ge-La | 5 | # generated using pymatgen
data_La(GeAu)2
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_cell_length_a 4.52091657
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1,
1,
1
] | alex<agm002152929> | La3(GeAu)4 | C2/m | Au-Ge-La | 11 | # generated using pymatgen
data_La3(GeAu)4
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_cell_length_a 4.37305235
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60,
28,
28,
5,
5,
6
] | [
1,
1,
1
] | mp-6102 | NdNi2B2C | I4/mmm | B-C-Nd-Ni | 6 | # generated using pymatgen
data_NdNi2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69515200
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_symmetry_Int_Tables_number 1
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81,
29,
34,
34
] | [
1,
1,
1
] | alex<agm003804002> | TlCuSe2 | P-4m2 | Cu-Se-Tl | 4 | # generated using pymatgen
data_TlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25420275
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.005678 | null | null | 0 | 4,048.048101 | 34.57267 |
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11,
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72,
29,
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34,
34,
34,
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] | [
1,
1,
1
] | alex<agm002224633> | Na2Hf(CuSe2)2 | C2/m | Cu-Hf-Na-Se | 9 | # generated using pymatgen
data_Na2Hf(CuSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88666067
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_chemical_formula_stru... | 0.008838 | null | null | 0.000065 | 1,914.586191 | 39.99025 |
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34,
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] | [
1,
1,
1
] | alex<agm004635534> | Na3Hf2CuSe6 | C2/m | Cu-Hf-Na-Se | 12 | # generated using pymatgen
data_Na3Hf2CuSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75858593
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_symmetry_Int_Tables_number 1
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72,
29,
34,
34,
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] | [
1,
1,
1
] | alex<agm004761784> | Na2HfCuSe4 | P2/m | Cu-Hf-Na-Se | 8 | # generated using pymatgen
data_Na2HfCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78930859
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.079421 | null | null | 0.002983 | 1,958.214662 | 27.967766 |
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3.640189575... | [
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72,
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29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004583868> | Na2Hf2CuSe6 | C2/m | Cu-Hf-Na-Se | 11 | # generated using pymatgen
data_Na2Hf2CuSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53057021
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.085877 | null | null | 0.003702 | 2,070.267057 | 24.350866 |
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] | [
1,
1,
1
] | alex<agm005065367> | SrGaSbO5 | C2/c | Ga-O-Sb-Sr | 16 | # generated using pymatgen
data_SrGaSbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84888751
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.004331 | null | null | -0 | 2,365.124478 | 106.848351 |
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25,
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7
] | [
1,
1,
1
] | mp-570931 | SrLi3MnN3 | R-3 | Li-Mn-N-Sr | 16 | # generated using pymatgen
data_SrLi3MnN3
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_cell_length_a 5.86265489
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80
] | [
1,
1,
1
] | mp-570835 | NiHg4 | Im-3m | Hg-Ni | 5 | # generated using pymatgen
data_NiHg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35523783
_cell_length_b 5.35523783
_cell_length_c 5.35523783
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026041 | 0 | 51.473811 | -0.000001 | 2,990.936567 | 51.241341 |
[
0,
0,
0,
1.47751388,
0,
2.266289795,
1.4775138799999998,
2.266289795,
2.292418593612424e-16
] | [
2.95502776,
0,
1.8094326438377866e-16,
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4.53257959,
2.775404543387061e-16,
0,
0,
4.53257959
] | [
28,
80,
80
] | [
1,
1,
1
] | alex<agm002168249> | NiHg2 | P4/mmm | Hg-Ni | 3 | # generated using pymatgen
data_NiHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95502776
_cell_length_b 4.53257959
_cell_length_c 4.53257959
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0.088889 | null | null | 0.000053 | 2,895.792842 | 67.209915 |
[
5.26262480467507,
4.348310586953388,
9.710864610036468,
1.0160860035094317,
1.4777618281426128,
0.6740277300574119,
1.8839894079893966,
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6.565132854466422,
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0.9416362740965801,
3.81975948562746,
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0,
0,
1.6412955876089177,
3.2369435199699876,
1.4... | [
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5.826072415096,
1.9948281455708952,
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31,
31,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003285689> | Ga2F13 | P-1 | F-Ga | 15 | # generated using pymatgen
data_Ga2F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18445409
_cell_length_b 6.26443322
_cell_length_c 7.63726934
_cell_angle_alpha 71.43156447
_cell_angle_beta 81.65100370
_cell_angle_gamma 76.83581516
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.00434 | 1,644.344608 | 9.626194 |
[
3.0120758130054375,
2.7292116627419265,
5.968606712661249,
2.119250499570338,
1.1960875922136944,
3.029930180217396,
1.3434427516152954,
2.3524256415220806,
4.495368010815405,
3.78788356096048,
1.57287361343354,
4.50316888206324
] | [
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2.006450063556619,
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3.9252992549556205,
2.280778079322026,
0,
0,
4.71130875
] | [
31,
31,
9,
9
] | [
1,
1,
1
] | alex<agm002062242> | GaF | Imma | F-Ga | 4 | # generated using pymatgen
data_GaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36077602
_cell_length_b 4.71130875
_cell_length_c 4.71130875
_cell_angle_alpha 61.04601054
_cell_angle_beta 62.60559574
_cell_angle_gamma 62.60559574
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaF... | 0.056055 | null | null | -0.000016 | 1,814.345795 | 33.591293 |
[
1.631377593934144,
0,
5.151349734507952,
2.3890956418960996,
2.724404425,
1.4340725703477333,
0.17280505169945762,
2.724404425,
0.5456610784060886,
1.0824300508017823,
2.724404425,
3.417955398694668
] | [
3.517138868773397,
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5.44880885,
3.336433158659135e-16,
0,
0,
6.10989962
] | [
81,
29,
34,
34
] | [
1,
1,
1
] | alex<agm003178694> | TlCuSe2 | Amm2 | Cu-Se-Tl | 4 | # generated using pymatgen
data_TlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68929618
_cell_length_b 5.44880885
_cell_length_c 6.10989962
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.57243995
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.061207 | null | null | -0 | 4,048.048101 | 21.5681 |
[
2.0819826737051175,
0.261108219308478,
7.290756002759238,
4.474303798705117,
4.956715980691522,
6.6180676172407615,
2.0819826737051175,
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1.9817930772407613,
4.474303798705117,
4.956715980691522,
2.654481462759239,
3.58752571597845,
2.9675829353088683,
4.013846413931069e... | [
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0,
2.9297484082638453e-16,
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5.2178242,
3.1949958525217994e-16,
0,
0,
9.27254908
] | [
31,
31,
31,
31,
31,
31,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004445154> | GaF | Pmn2_1 | F-Ga | 12 | # generated using pymatgen
data_GaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78464225
_cell_length_b 5.21782420
_cell_length_c 9.27254908
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaF... | 0.092908 | null | null | 0 | 1,814.345795 | 35.539387 |
[
3.3821023818259337,
1.3287964402277601,
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0.7588532650251543,
3.9863893206832803,
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2.070477823425543,
2.6575928804555202,
1.849358273727062,
4.6727400758142155,
0,
1.6149834200812188,
3.340015551178017,
2.994468237793052,
3.1959052754612554,
4.159... | [
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0,
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5.3151857609110404,
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0,
0,
6.886080339010713
] | [
31,
31,
31,
31,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002270509> | GaF2 | C2/c | F-Ga | 12 | # generated using pymatgen
data_GaF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01759816
_cell_length_b 5.51196063
_cell_length_c 6.88608034
_cell_angle_alpha 104.27702578
_cell_angle_beta 111.36629689
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.026554 | null | null | 0.000042 | 1,758.905033 | 27.393494 |
[
1.2119660262024,
1.3252813363287097,
4.0434319443488365,
3.3777370128319606,
3.6935456319344966,
6.451114950821704,
2.519443944984445,
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0.8144750712926349,
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2.509413484131603,
0.8144750712926349,
1.2824712278754267,
4.811390468223851,
4.141779924396577,
0.6070921... | [
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5.018826968263206,
1.6289501425852697,
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0,
7.23664661
] | [
31,
31,
31,
31,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002209603> | GaF2 | C2/m | F-Ga | 12 | # generated using pymatgen
data_GaF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29564630
_cell_length_b 5.29564630
_cell_length_c 7.23664661
_cell_angle_alpha 72.08523907
_cell_angle_beta 72.08523907
_cell_angle_gamma 89.20299770
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | 0.03961 | null | null | 0.000055 | 1,758.905033 | 23.193077 |
[
3.402765635960874,
4.625628215406555,
7.154840779257434,
4.361915705312168,
1.7863936560358555,
3.5811677252094585,
2.4436155666095796,
7.464862774777253,
10.72851383330541,
3.373472504831044,
0.7239624377220097,
7.263983321569336,
3.4320587670907035,
8.5272939930911,
7.045698236945531,
... | [
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1.3326790079149773,
1.8401361557872227,
9.25125643081311,
3.0604428205998917,
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0,
9.91655973
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19,
19,
19,
49,
49,
49,
49,
49,
49,
49,
49,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003376828> | K3In8Pb3 | Immm | In-K-Pb | 14 | # generated using pymatgen
data_K3In8Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14112653
_cell_length_b 9.91655973
_cell_length_c 9.91655973
_cell_angle_alpha 72.02395054
_cell_angle_beta 74.97625923
_cell_angle_gamma 74.97625923
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.02098 | null | null | -0.000061 | 2,292.990276 | 21.652241 |
[
3.412351650532099,
2.1007918380045516,
10.976741434820605,
9.050911519863922,
5.572134115915801,
3.9912635420250044,
4.537373189444688,
2.793403945012442,
7.408079804680163,
3.96732188176148,
2.442455608771079,
3.8077584824612067,
8.529332957183845,
5.251027706151264,
11.11860310478803,
... | [
6.251482859951221,
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1.9707816535165774,
2.815096706727674,
5.581780045830801,
1.9707816535165774,
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0,
10.90050189
] | [
19,
19,
19,
49,
49,
49,
49,
49,
49,
49,
49,
82
] | [
1,
1,
1
] | alex<agm003587302> | K3In8Pb | R3m | In-K-Pb | 12 | # generated using pymatgen
data_K3In8Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55477065
_cell_length_b 6.55477065
_cell_length_c 10.90050189
_cell_angle_alpha 72.50252864
_cell_angle_beta 72.50252864
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.079757 | null | null | 0 | 2,457.341665 | 22.979071 |
[
2.61250354,
0,
3.0547517759501503,
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2.61250354,
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0,
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2.61250354,
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11.049591028215582,
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2.61250354,
1.516745081784418,
2.61250354,
2.61250354,
6.283168055,
... | [
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5.22500708,
3.1993940980221293e-16,
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12.56633611
] | [
19,
19,
49,
49,
49,
49,
49,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003343592> | K2In5Pb3 | P-4m2 | In-K-Pb | 10 | # generated using pymatgen
data_K2In5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22500708
_cell_length_b 5.22500708
_cell_length_c 12.56633611
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.049853 | null | null | 0.000303 | 2,221.607104 | 23.935453 |
[
5.541995424183467,
3.918782545744947,
9.599017649999997,
2.7644067093003417,
1.9547306909160365,
4.78809280929903,
3.6946636530689463,
4.58589466365465,
6.399345099999997,
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1.9547306909160365,
8.010597390700966,
5.555177540606158,
1.9547306909160365,
6.399345099999997,... | [
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3.1996725499999985,
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5.225043394326597,
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0,
6.399345099999999
] | [
19,
49,
49,
49,
49,
82
] | [
1,
1,
1
] | alex<agm003199803> | KIn4Pb | F-43m | In-K-Pb | 6 | # generated using pymatgen
data_KIn4Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39934510
_cell_length_b 6.39934510
_cell_length_c 6.39934510
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076823 | null | null | 0.000024 | 2,229.418897 | 30.216375 |
[
3.5274859681239468,
2.637108107880719,
5.467578079304419,
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0.31694165499318294,
6.521695202278643,
4.946816856550978,
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2.185490566801318,
4.108874246611622,
6.214451952566196,
4.123164898254777,
2.043712516247891,
2.8858799065509975,
2.086382131215820... | [
4.963667014918762,
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2.4792807768725953,
6.252681157799037,
1.079165916425122,
0,
0,
6.812301661405073
] | [
19,
19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085250> | KInPb | Imm2 | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40791675
_cell_length_b 6.81230166
_cell_length_c 6.81230166
_cell_angle_alpha 80.98568357
_cell_angle_beta 66.61404695
_cell_angle_gamma 66.61404695
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.026913 | null | null | -0 | 2,448.252156 | 16.538633 |
[
3.993534951217807,
1.544159650196298,
7.744956442111062,
3.0709080388451517,
5.522736351795256,
3.0743057429953793,
2.5225576133068617,
1.9838050989006595,
4.352298868121399,
5.3818946774392655,
2.97960195246696,
4.509225968596668,
1.5987229720628329,
4.023326161979024,
6.505400788426694... | [
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2.121017136161485,
2.440286195748393,
6.267791340968551,
1.133572873876371,
0,
0,
6.8209378
] | [
19,
19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085254> | KInPb | Ima2 | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37909397
_cell_length_b 6.82093780
_cell_length_c 6.82093780
_cell_angle_alpha 80.43361864
_cell_angle_beta 66.77720792
_cell_angle_gamma 66.77720792
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.033846 | null | null | -0 | 2,448.252156 | 16.491335 |
[
2.2363371616592884,
2.3601731986388446,
1.552575131276965,
3.3257120707572305,
3.509871709550882,
6.247303410308688,
1.1754202775303237,
1.2405085994604348,
5.0655460949053275
] | [
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3.555276789377849,
-0.826172579523457,
0,
0,
8.085057550118746
] | [
19,
49,
82
] | [
1,
1,
1
] | alex<agm003159623> | KInPb | I4mm | In-K-Pb | 3 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65503840
_cell_length_b 3.65503840
_cell_length_c 8.08505755
_cell_angle_alpha 103.06384349
_cell_angle_beta 103.06384349
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.089869 | null | null | -0.000002 | 2,448.252156 | 17.998993 |
[
1.859858895,
0,
1.1388351213137415e-16,
1.8598588949999997,
2.468198145,
3.0384034900000003,
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2.468198145,
4.528533182726982,
-1.5113354789678425e-16,
2.468198145,
1.548273797273018
] | [
3.71971779,
0,
2.277670242627483e-16,
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4.93639629,
3.022670957935685e-16,
0,
0,
6.07680698
] | [
81,
29,
34,
34
] | [
1,
1,
1
] | alex<agm003178705> | TlCuSe2 | Pmmm | Cu-Se-Tl | 4 | # generated using pymatgen
data_TlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71971779
_cell_length_b 4.93639629
_cell_length_c 6.07680698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040509 | null | null | -0 | 4,048.048101 | 30.811073 |
[
2.863820150040331,
0,
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0.3901091419940837,
2.63963194,
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4.447744456089055,
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3.4789955751060306,
1.2808290856948927,
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2.3917257993438734,
3.790681797168591,
2.63963194,
1.5988949670279042,
1.9487155660551048,
2.63963194,
4.268008636122478... | [
4.950884367566108,
0,
-1.7462727328754672,
-3.2326168062481185e-16,
5.27926388,
3.2326168062481185e-16,
0,
0,
7.89130013
] | [
19,
19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085259> | KInPb | Cmmm | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24983090
_cell_length_b 5.27926388
_cell_length_c 7.89130013
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.42873234
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.087029 | null | null | 0.000075 | 2,448.252156 | 21.135647 |
[
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3.415476375022649,
0.1861170342214463,
0.018779564949612734,
2.055249528970242,
0.03397468995644021,
3.808093179042019,
5.470725903992892,
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2.8236998144717775,
5.2737749745457167e-17,
1.7738188594660518,
2.8236998144717775,
2.1573000156340806e-17,
... | [
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0,
0,
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19,
19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085253> | KInPb | Imma | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45271782
_cell_length_b 6.66216575
_cell_length_c 6.66924703
_cell_angle_alpha 119.96488277
_cell_angle_beta 118.93169447
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.04908 | null | null | 0.000077 | 2,448.252156 | 22.368402 |
[
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19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085243> | KInPb | C2/m | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39705044
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_cell_angle_alpha 80.31701571
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_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.02315 | null | null | -0 | 2,448.252156 | 13.799785 |
[
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19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085284> | KInPb | P6_3mc | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30199046
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.067681 | null | null | 0 | 2,448.252156 | 17.878439 |
[
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19,
19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085287> | KInPb | P-6m2 | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34972164
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071017 | null | null | 0.000023 | 2,448.252156 | 17.902029 |
[
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19,
19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085272> | KInPb | P4/nmm | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97662557
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.000253 | null | null | 0.000027 | 2,448.252156 | 18.21966 |
[
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19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085260> | KInPb | I4/mmm | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12248774
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081357 | null | null | -0.000054 | 2,448.252156 | 13.033777 |
[
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19,
19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085245> | KInPb | P4/nmm | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97713380
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_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.0359 | null | null | 0.000001 | 2,448.252156 | 20.394775 |
[
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4.033869... | [
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19,
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19,
49,
49,
49,
49,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003085299> | KInPb | Pnma | In-K-Pb | 12 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37849277
_cell_length_b 8.74896607
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_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.023449 | null | null | -0 | 2,448.252156 | 17.088526 |
[
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] | [
19,
19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085255> | KInPb | Cm | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65637581
_cell_length_b 7.54510714
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082904 | null | null | 0.000012 | 2,448.252156 | 13.954035 |
[
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] | [
81,
29,
34,
34
] | [
1,
1,
1
] | alex<agm004197102> | TlCuSe2 | C2/m | Cu-Se-Tl | 4 | # generated using pymatgen
data_TlCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64855259
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_cell_angle_alpha 76.20492378
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.060846 | null | null | 0.000025 | 4,048.048101 | 20.034344 |
[
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] | [
19,
19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003085248> | KInPb | Cmcm | In-K-Pb | 6 | # generated using pymatgen
data_KInPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22498091
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08575 | null | null | 0.000072 | 2,448.252156 | 19.673729 |
[
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] | [
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49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm002927705> | K(InPb)2 | I4/mmm | In-K-Pb | 5 | # generated using pymatgen
data_K(InPb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26969285
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_cell_length_c 7.32205924
_cell_angle_alpha 111.09101288
_cell_angle_beta 111.09101288
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.018284 | null | null | 0.000001 | 2,176.29207 | 19.626963 |
[
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] | [
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49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm002927704> | K(InPb)2 | I4/mmm | In-K-Pb | 5 | # generated using pymatgen
data_K(InPb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84338013
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_cell_length_c 8.22599325
_cell_angle_alpha 107.12125362
_cell_angle_beta 107.12125362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.041667 | null | null | 0.000039 | 2,176.29207 | 20.462732 |
[
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3.258613129509133,... | [
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] | [
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19,
49,
49,
49,
49,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm002986140> | K(InPb)2 | P4/mbm | In-K-Pb | 10 | # generated using pymatgen
data_K(InPb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74502684
_cell_length_b 9.43338688
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_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.077912 | null | null | 0 | 2,176.29207 | 20.621328 |
[
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3.48335149959610... | [
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19,
49,
49,
49,
49,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm002986141> | K(InPb)2 | P4/mbm | In-K-Pb | 10 | # generated using pymatgen
data_K(InPb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67781300
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066036 | null | null | 0.00002 | 2,176.29207 | 27.921606 |
[
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] | [
19,
19,
49,
82
] | [
1,
1,
1
] | alex<agm003179843> | K2InPb | Imm2 | In-K-Pb | 4 | # generated using pymatgen
data_K2InPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42051766
_cell_length_b 6.15361948
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_cell_angle_alpha 116.14141002
_cell_angle_beta 108.45145886
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.083756 | null | null | 0.000002 | 2,912.466262 | 14.580122 |
[
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... | [
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] | [
19,
19,
19,
19,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003625774> | K2InPb | Cmcm | In-K-Pb | 8 | # generated using pymatgen
data_K2InPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85198577
_cell_length_b 7.05903277
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_cell_angle_alpha 105.06980696
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.055268 | null | null | 0.000031 | 2,912.466262 | 15.403269 |
[
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4.7694722154... | [
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82,
82,
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1,
1,
1
] | alex<agm003671137> | K(InPb2)4 | I4/mmm | In-K-Pb | 13 | # generated using pymatgen
data_K(InPb2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19601050
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[
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82,
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82,
82
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1,
1,
1
] | alex<agm003620482> | KInPb2 | P4/nmm | In-K-Pb | 8 | # generated using pymatgen
data_KInPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01684659
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82
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1,
1,
1
] | alex<agm003179831> | KInPb2 | C2/m | In-K-Pb | 4 | # generated using pymatgen
data_KInPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50936442
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34,
34
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1,
1,
1
] | alex<agm003388166> | Tl(CuSe)2 | Fddd | Cu-Se-Tl | 10 | # generated using pymatgen
data_Tl(CuSe)2
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_cell_length_a 6.59368601
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[
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82
] | [
1,
1,
1
] | alex<agm003179833> | KInPb2 | Pmm2 | In-K-Pb | 4 | # generated using pymatgen
data_KInPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90285544
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82
] | [
1,
1,
1
] | alex<agm003179835> | KInPb2 | P4/mmm | In-K-Pb | 4 | # generated using pymatgen
data_KInPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15913466
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82,
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82,
82,
82,
82
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1,
1,
1
] | alex<agm003376829> | K3In3Pb8 | Immm | In-K-Pb | 14 | # generated using pymatgen
data_K3In3Pb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22880578
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82,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003333230> | K3(InPb2)2 | C2/c | In-K-Pb | 18 | # generated using pymatgen
data_K3(InPb2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82170869
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_symmetry_Int_Tables_number 1
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49,
49,
49,
82,
82
] | [
1,
1,
1
] | alex<agm003303236> | K2In15Pb2 | R-3m | In-K-Pb | 19 | # generated using pymatgen
data_K2In15Pb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39987022
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49,
49,
49,
49,
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82,
82
] | [
1,
1,
1
] | alex<agm003484289> | K(In3Pb)2 | P4/mmm | In-K-Pb | 9 | # generated using pymatgen
data_K(In3Pb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20193404
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82,
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82
] | [
1,
1,
1
] | alex<agm003457246> | K(InPb2)2 | Cmmm | In-K-Pb | 7 | # generated using pymatgen
data_K(InPb2)2
_symmetry_space_group_name_H-M 'P 1'
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82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003696159> | K(InPb)6 | Immm | In-K-Pb | 13 | # generated using pymatgen
data_K(InPb)6
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_cell_length_a 6.29415888
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82,
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82,
82,
82,
82
] | [
1,
1,
1
] | alex<agm003594624> | K(InPb)4 | P4_2/nmc | In-K-Pb | 18 | # generated using pymatgen
data_K(InPb)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08112589
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.089446 | null | null | 0.000145 | 2,028.294153 | 29.36697 |
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49,
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49,
49,
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82,
82
] | [
1,
1,
1
] | alex<agm003720242> | KIn3Pb | Pmn2_1 | In-K-Pb | 10 | # generated using pymatgen
data_KIn3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84771507
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_chemical_formula_structural ... | 0.067825 | null | null | 0.000057 | 2,274.008514 | 27.249439 |
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34,
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34
] | [
1,
1,
1
] | alex<agm003544702> | Tl3CuSe3 | C2/m | Cu-Se-Tl | 14 | # generated using pymatgen
data_Tl3CuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53152996
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_symmetry_Int_Tables_number 1
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49,
82,
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82,
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82,
82
] | [
1,
1,
1
] | alex<agm003771382> | KInPb6 | P4/mmm | In-K-Pb | 8 | # generated using pymatgen
data_KInPb6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20485560
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_chemical_formula_structural ... | 0.056822 | null | null | -0.000005 | 1,967.555428 | 26.408501 |
[
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82,
82,
82,
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1,
1,
1
] | alex<agm003343591> | K2In3Pb5 | Ibam | In-K-Pb | 20 | # generated using pymatgen
data_K2In3Pb5
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_cell_length_a 7.39658587
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_chemical_formula_structura... | 0.045214 | null | null | 0.000008 | 2,136.71699 | 21.845497 |
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8
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1,
1,
1
] | alex<agm003687778> | Ho6TaO12 | R-3 | Ho-O-Ta | 19 | # generated using pymatgen
data_Ho6TaO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46026854
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.003789 | 2,959.400582 | 128.603333 |
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22,
22,
5,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-571126 | Ti2BRh6 | Fm-3m | B-Rh-Ti | 9 | # generated using pymatgen
data_Ti2BRh6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59671340
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 227.790008 | -0.000048 | 7,064.110235 | 198.227646 |
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60,
60,
5,
5,
5,
5,
6,
6,
6,
6
] | [
1,
1,
1
] | mp-5765 | Nd(BC)2 | P4/mbm | B-C-Nd | 10 | # generated using pymatgen
data_Nd(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82414700
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_chemical_formula_structural ... | 0 | 0 | null | -0 | 2,645.83217 | 162.29985 |
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6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm002199314> | Nd(BC)2 | I4/mcm | B-C-Nd | 10 | # generated using pymatgen
data_Nd(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39059807
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_chemical_formula_structural... | 0.007319 | null | null | 0.000018 | 2,645.83217 | 163.959991 |
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60,
60,
60,
60,
5,
5,
6,
6
] | [
1,
1,
1
] | mp-864790 | Nd2BC | C2/m | B-C-Nd | 8 | # generated using pymatgen
data_Nd2BC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66072800
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_chemical_formula_structural N... | 0 | 0 | null | 0 | 2,961.486892 | 87.012901 |
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] | [
60,
60,
5,
5,
6,
6
] | [
1,
1,
1
] | alex<agm001025208> | NdBC | I4/mmm | B-C-Nd | 6 | # generated using pymatgen
data_NdBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80759658
_cell_length_b 3.80759658
_cell_length_c 7.27773027
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039984 | null | null | -0.000025 | 2,841.895337 | 102.350029 |
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] | [
68,
68,
81,
34
] | [
1,
1,
1
] | alex<agm003615858> | Er2TlSe | R-3m | Er-Se-Tl | 4 | # generated using pymatgen
data_Er2TlSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89318220
_cell_length_b 3.89318220
_cell_length_c 8.31756797
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_cell_angle_beta 76.46533121
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000026 | null | null | -0.00012 | 4,071.33648 | 45.379929 |
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] | [
68,
68,
81,
34
] | [
1,
1,
1
] | alex<agm005111385> | Er2TlSe | R3m | Er-Se-Tl | 4 | # generated using pymatgen
data_Er2TlSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84046476
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039586 | null | null | 0.000001 | 4,071.33648 | 32.28265 |
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81,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002146293> | Tl(Cu3Se2)2 | I4/mmm | Cu-Se-Tl | 11 | # generated using pymatgen
data_Tl(Cu3Se2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94139861
_cell_length_b 3.94139861
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_cell_angle_alpha 81.78183222
_cell_angle_beta 81.78183222
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_chemical_formula_structu... | 0.042019 | null | null | 0 | 2,773.714245 | 53.8666 |
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] | [
68,
68,
68,
68,
81,
34,
34
] | [
1,
1,
1
] | alex<agm003455584> | Er4TlSe2 | R-3m | Er-Se-Tl | 7 | # generated using pymatgen
data_Er4TlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85832976
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_cell_length_c 14.57425454
_cell_angle_alpha 82.39354869
_cell_angle_beta 82.39354869
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.031869 | null | null | 0.002509 | 3,590.041657 | 52.885857 |
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50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-569975 | Yb3CoSn6 | Cmcm | Co-Sn-Yb | 20 | # generated using pymatgen
data_Yb3CoSn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73211000
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_cell_length_c 13.27333700
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 106.46430891
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.001552 | 0 | null | 0 | 2,253.722304 | 46.09502 |
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] | [
70,
70,
27,
27,
50,
50
] | [
1,
1,
1
] | alex<agm002264208> | YbCoSn | P4/nmm | Co-Sn-Yb | 6 | # generated using pymatgen
data_YbCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43945746
_cell_length_b 4.43945746
_cell_length_c 6.74699674
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.063053 | null | null | 0.010751 | 2,525.013001 | 78.397446 |
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70,
70,
27,
27,
50,
50
] | [
1,
1,
1
] | alex<agm002206594> | YbCoSn | C2/m | Co-Sn-Yb | 6 | # generated using pymatgen
data_YbCoSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21851027
_cell_length_b 5.20113316
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_cell_angle_alpha 100.07050745
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076578 | null | null | 0.008276 | 2,525.013001 | 53.958286 |
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] | [
70,
27,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002206558> | YbCoSn3 | I4mm | Co-Sn-Yb | 5 | # generated using pymatgen
data_YbCoSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68565675
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_cell_angle_alpha 68.22662639
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064529 | null | null | 0.000001 | 2,151.580942 | 49.589367 |
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70,
27,
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27,
27,
50,
50,
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50,
50,
50
] | [
1,
1,
1
] | alex<agm002205800> | Yb(Co2Sn3)2 | I-42m | Co-Sn-Yb | 11 | # generated using pymatgen
data_Yb(Co2Sn3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67681713
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | null | null | 0.000001 | 2,062.846464 | 90.195465 |
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50,
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50
] | [
1,
1,
1
] | alex<agm002263525> | Yb3(CoSn)4 | I-43m | Co-Sn-Yb | 11 | # generated using pymatgen
data_Yb3(CoSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65009372
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_chemical_formula_struct... | 0.018728 | null | null | 0.003567 | 2,444.101937 | 70.870209 |
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50,
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1,
1,
1
] | alex<agm002333784> | Yb2CoSn2 | C2/m | Co-Sn-Yb | 10 | # generated using pymatgen
data_Yb2CoSn2
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_cell_length_a 4.56281813
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50,
50
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1,
1,
1
] | alex<agm002263206> | YbCo2Sn | Pmma | Co-Sn-Yb | 8 | # generated using pymatgen
data_YbCo2Sn
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_cell_length_a 3.99465595
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65,
81,
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34
] | [
1,
1,
1
] | mp-569507 | TbTlSe2 | R-3m | Se-Tb-Tl | 4 | # generated using pymatgen
data_TbTlSe2
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_cell_length_a 4.20401209
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34,
34,
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] | [
1,
1,
1
] | alex<agm003382045> | Tl3(CuSe)4 | I-43m | Cu-Se-Tl | 11 | # generated using pymatgen
data_Tl3(CuSe)4
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_cell_length_a 6.82514188
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81,
81,
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34,
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34
] | [
1,
1,
1
] | alex<agm002315326> | TbTlSe2 | P6_3/mmc | Se-Tb-Tl | 8 | # generated using pymatgen
data_TbTlSe2
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_cell_length_a 4.19398529
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34
] | [
1,
1,
1
] | alex<agm005111397> | TbTlSe2 | R3m | Se-Tb-Tl | 4 | # generated using pymatgen
data_TbTlSe2
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34,
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34
] | [
1,
1,
1
] | alex<agm003656593> | TbTl5Se4 | C2/m | Se-Tb-Tl | 10 | # generated using pymatgen
data_TbTl5Se4
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_cell_length_a 4.29168961
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34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003571924> | Tb3TlSe6 | Cmc2_1 | Se-Tb-Tl | 20 | # generated using pymatgen
data_Tb3TlSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96599770
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33,
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16,
16,
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16,
16,
16,
16
] | [
1,
1,
1
] | mp-5942 | NaAsS2 | P2_1/c | As-Na-S | 16 | # generated using pymatgen
data_NaAsS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66502062
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33,
33,
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] | [
1,
1,
1
] | alex<agm002166179> | NaAsS2 | Cc | As-Na-S | 8 | # generated using pymatgen
data_NaAsS2
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_cell_length_a 5.69903431
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] | [
1,
1,
1
] | alex<agm002166176> | NaAsS2 | C2/c | As-Na-S | 8 | # generated using pymatgen
data_NaAsS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79808931
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33,
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] | [
1,
1,
1
] | alex<agm003615460> | NaAsS2 | Pm | As-Na-S | 4 | # generated using pymatgen
data_NaAsS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71068005
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_chemical_formula_structural ... | 0.034303 | null | null | 0.000018 | 2,316.14486 | 20.556614 |
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33,
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16,
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] | [
1,
1,
1
] | alex<agm002166178> | NaAsS2 | Cc | As-Na-S | 8 | # generated using pymatgen
data_NaAsS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74855946
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_chemical_formula_structural ... | 0.026036 | null | null | 0.000014 | 2,316.14486 | 22.293709 |
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] | [
1,
1,
1
] | alex<agm003529791> | Na8As2S | C2/m | As-Na-S | 11 | # generated using pymatgen
data_Na8As2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93043959
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_chemical_formula_structural... | 0.033102 | null | null | 0.000002 | 1,977.432377 | 19.676601 |
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81,
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34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm003561358> | Tl3CuSe4 | I-42m | Cu-Se-Tl | 8 | # generated using pymatgen
data_Tl3CuSe4
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_cell_length_a 6.40849152
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-0.3514525954832811,
6.7247385469684495,
-1.665791526797334,
1.999234788707119,
0,
9.475838878334885,
0.5083144765... | [
3.998469577414238,
0,
-0.8436065208924393,
-0.4479090796570926,
8.51703482306828,
-2.12296939876884,
0,
0,
9.897642138781105
] | [
59,
59,
59,
59,
27,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003655779> | Pr4CoBr5 | C2/m | Br-Co-Pr | 10 | # generated using pymatgen
data_Pr4CoBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08649372
_cell_length_b 8.78905591
_cell_length_c 9.89764214
_cell_angle_alpha 103.97785892
_cell_angle_beta 101.91367587
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.004122 | null | null | -0 | 4,562.309381 | 14.807254 |
[
2.4814671902420002,
3.41258491392,
5.75915775,
5.127118190242,
5.33685508608,
1.9197192500000007,
0.16418380975799998,
0.49610491392,
5.75915775,
2.8098348097579997,
2.42037508608,
1.9197192500000002,
2.645651,
0,
3.8394385,
-1.7858289483886363e-16,
2.91648,
3.8394385,
-1.7858289... | [
5.291302,
0,
3.239988028810994e-16,
-3.5716578967772726e-16,
5.83296,
3.5716578967772726e-16,
0,
0,
7.678877
] | [
65,
65,
65,
65,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-5692 | TbRhO3 | Pnma | O-Rh-Tb | 20 | # generated using pymatgen
data_TbRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29130200
_cell_length_b 5.83296000
_cell_length_c 7.67887700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0.7746 | 185.505059 | -0.000004 | 4,324.68061 | 180.869247 |
[
1.6366035941016074e-8,
2.3865642072493887,
5.532479595,
1.6229340489109136,
2.4486985913801056,
1.8441598650000002,
0,
0,
0,
0,
0,
3.68831973,
1.622934065075067,
1.3106003024946677,
4.052168856811165,
2.0188218457180023e-10,
3.5246624961348267,
3.3244706031888356,
2.0188218457180... | [
3.24586813,
0,
1.9875210079294525e-16,
-1.6229340647230504,
4.835262798629494,
3.123070325340657e-16,
0,
0,
7.37663946
] | [
65,
65,
45,
45,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002297889> | TbRhO3 | Cmcm | O-Rh-Tb | 10 | # generated using pymatgen
data_TbRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24586813
_cell_length_b 5.10036090
_cell_length_c 7.37663946
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.55409422
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.033814 | null | null | 0.000015 | 4,324.68061 | 177.803818 |
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