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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
3.2071896029658387,
3.4021970758139592,
4.453264694945984,
0.5711353832398359,
0.6058622567732089,
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2.4805117678108797,
0.8749647788127994,
1.4399914404177205,
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5.9304659361... | [
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4.008059332587168,
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8.75523652053935
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56,
56,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-556041 | Ba2NiF6 | I4/mmm | Ba-F-Ni | 9 | # generated using pymatgen
data_Ba2NiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13170800
_cell_length_b 4.13170800
_cell_length_c 8.75523652
_cell_angle_alpha 103.64800536
_cell_angle_beta 103.64800536
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.024695 | 0.7181 | 59.352682 | 0.014129 | 1,991.179575 | 58.388542 |
[
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3.52462819950... | [
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56,
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9,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210945> | BaNi2F8 | C2 | Ba-F-Ni | 11 | # generated using pymatgen
data_BaNi2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94962994
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_cell_length_c 6.89684525
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_cell_angle_beta 111.02853764
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.034057 | null | null | 0.036734 | 1,770.128652 | 29.800945 |
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4.16133... | [
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20,
13,
13,
13,
13,
13,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-567191 | CaAlSi | P-6m2 | Al-Ca-Si | 15 | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20654180
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_cell_length_c 21.78218000
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.0028 | 0 | 55.375778 | 0.000337 | 1,210.615291 | 51.377434 |
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... | [
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13,
13,
13,
13,
13,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-570150 | CaAlSi | P6_3/mmc | Al-Ca-Si | 18 | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20560448
_cell_length_b 4.20560448
_cell_length_c 26.28603700
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_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 56.144123 | 0.000028 | 1,210.615291 | 50.792961 |
[
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1.332508273044275,
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2.4568514255001803,
3.0288940629954677,
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3.91621590502498... | [
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5.641315986577981,
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0,
0,
6.10961794
] | [
20,
20,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002048586> | CaAlSi | Immm | Al-Ca-Si | 6 | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18757645
_cell_length_b 6.10961794
_cell_length_c 6.10961794
_cell_angle_alpha 73.73352816
_cell_angle_beta 69.95832053
_cell_angle_gamma 69.95832053
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040036 | null | null | -0.000127 | 1,210.615291 | 46.995419 |
[
3.1707522524999994,
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0.1228705315867072,
2.7035530311694322,
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1.0241976361829808,
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1.05691... | [
4.22766967,
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4.2930368775889727e-16,
0,
0,
8.43893405
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20,
20,
20,
20,
13,
13,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002250507> | CaAlSi | Pnma | Al-Ca-Si | 12 | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22766967
_cell_length_b 7.01106128
_cell_length_c 8.43893405
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00854 | null | null | -0.000037 | 1,210.615291 | 56.04467 |
[
1.7307815715897756,
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3.0687178335155747,
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1.2587817037872624,
1.3614284403849615,
4.500532562622587,
3.6266660941379616,
1.7024651884246722,
5.05381909... | [
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4.092540343356064,
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0,
0,
7.912629978791225
] | [
20,
20,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002197650> | CaAlSi | I4_1md | Al-Ca-Si | 6 | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26266960
_cell_length_b 4.26266960
_cell_length_c 7.91262998
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_cell_angle_beta 105.62610240
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.012587 | null | null | -0.000149 | 1,210.615291 | 50.808174 |
[
3.8574967499999997,
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0.8820564223993311,
3.8574967499999997,
0.03188763351431446,
3.6402541328855875,
1.2858322499999997,
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1.2858322499999997,
3.126712629274575,
1.8644396226106086,
3.8574967499999997,
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-1.8095210... | [
5.143329,
0,
3.1493806984058782e-16,
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4.699032348115894,
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0,
0,
5.44280677
] | [
12,
12,
12,
12,
48,
48
] | [
1,
1,
1
] | mp-1094697 | Mg2Cd | Cmcm | Cd-Mg | 6 | # generated using pymatgen
data_Mg2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14332900
_cell_length_b 5.41765600
_cell_length_c 5.44280677
_cell_angle_alpha 119.84725859
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.031173 | 0 | null | 0.000003 | 1,058.491128 | 39.995682 |
[
1.486874875,
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1.8208965564013709e-16,
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3.78430894,
0,
0,
5.66917104667262,
0,
0,
1.89944683332738
] | [
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1.8208965564013709e-16,
0,
0,
7.56861788
] | [
12,
41,
30,
30
] | [
1,
1,
1
] | alex<agm001139053> | MgNbZn2 | P4/mmm | Mg-Nb-Zn | 4 | # generated using pymatgen
data_MgNbZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97374975
_cell_length_b 2.97374975
_cell_length_c 7.56861788
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085888 | null | null | -0.000152 | 4,347.399667 | 84.260399 |
[
2.5320855996380893,
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2.0661576505616623,
1.8605929925471478,
3.8437083229502713,
7.224838681511869,
4.281220365760897,
3.2980973488435144,
6.6796291665... | [
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5.194081323500286,
1.6696636118485897,
0,
0,
6.20770039
] | [
20,
20,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002048597> | CaAlSi | C2/m | Al-Ca-Si | 6 | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18936892
_cell_length_b 5.69318717
_cell_length_c 6.20770039
_cell_angle_alpha 72.94593403
_cell_angle_beta 70.27942985
_cell_angle_gamma 68.41209556
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021105 | null | null | -0 | 1,210.615291 | 50.999763 |
[
0.7771676035561486,
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4.1144018483120375,
5.508648356995041,
3.975675148694379,
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2.279031111531172,
1.321850695902219,
3.1429079802755946,
2.279031111531172,
2.63045509407473,
3.1429079802755946,
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5.38362144907473,... | [
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4.558062223062344,
2.643701391804438,
0,
0,
5.50633271
] | [
20,
20,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002048508> | CaAlSi | Imma | Al-Ca-Si | 6 | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36865391
_cell_length_b 5.50633271
_cell_length_c 5.50633271
_cell_angle_alpha 61.30674926
_cell_angle_beta 60.82372619
_cell_angle_gamma 60.82372619
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056207 | null | null | 0 | 1,210.615291 | 70.920555 |
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2.42972076... | [
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20,
20,
20,
13,
13,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002197652> | CaAlSi | P6_3/mmc | Al-Ca-Si | 12 | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20839981
_cell_length_b 4.20839981
_cell_length_c 17.30985600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.003252 | null | null | 0 | 1,210.615291 | 52.729748 |
[
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1.6226305856282133
] | [
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0,
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] | [
20,
20,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002250506> | CaAlSi | P4/nmm | Al-Ca-Si | 6 | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11983827
_cell_length_b 4.11983827
_cell_length_c 7.43620745
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.06992 | null | null | 0.000002 | 1,210.615291 | 55.957973 |
[
0,
0,
0,
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2.399090033526489,
2.630015099754001,
2.0776729150000004,
1.1995450167632442,
4.476846900246001,
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2.399090033526489,
5.231730675024,
2.0776729150000004,
1.1995450167632442,
1.8751313249760007
] | [
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3.5986350502897326,
2.5444154850299006e-16,
0,
0,
7.106862
] | [
20,
13,
13,
14,
14
] | [
1,
1,
1
] | mp-7704 | Ca(AlSi)2 | P-3m1 | Al-Ca-Si | 5 | # generated using pymatgen
data_Ca(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15534583
_cell_length_b 4.15534583
_cell_length_c 7.10686200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | 61.781678 | 0.000008 | 1,133.404719 | 57.26376 |
[
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0,
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2.816653035682119,
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1.8249850458462917,
1.3290882623813567,
1.4976341241332358,
3.855600784051755,
2.1166667936512,
2.385087851186727,
-0.20563069332061015
] | [
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3.882721975319963,
-1.3479883051151462,
0,
0,
6.34594669903856
] | [
20,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002133672> | Ca(AlSi)2 | I4/mmm | Al-Ca-Si | 5 | # generated using pymatgen
data_Ca(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13624514
_cell_length_b 4.13624514
_cell_length_c 6.34594670
_cell_angle_alpha 109.01990520
_cell_angle_beta 109.01990520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.083931 | null | null | 0.000017 | 1,133.404719 | 58.433563 |
[
1.9982331473664532,
4.1947204696037685e-18,
9.336233713847918,
0.7035628442752984,
0.8213288306823198,
3.28721758773597,
3.0677798925867417,
3.5812807519196976,
4.5695021979569335,
3.6250998918230524,
1.8991801113045277,
7.173437466152394,
0.14624284503898713,
2.5034294712974896,
0.68328... | [
3.9964662947329064,
0,
-0.855363272269645,
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4.402609582602017,
-1.0518322920201921,
0,
0,
9.76391534998274
] | [
20,
20,
20,
13,
13,
14,
14
] | [
1,
1,
1
] | mp-9577 | Ca3(AlSi)2 | Immm | Al-Ca-Si | 7 | # generated using pymatgen
data_Ca3(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08697800
_cell_length_b 4.53210800
_cell_length_c 9.76391535
_cell_angle_alpha 103.41982965
_cell_angle_beta 102.08074262
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.02168 | 0 | 49.739229 | 0 | 1,260.960636 | 46.768364 |
[
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0,
2.7416771806473546,
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14,
14,
14,
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14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003334311> | Ca2Al3Si4 | Cmce | Al-Ca-Si | 18 | # generated using pymatgen
data_Ca2Al3Si4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88713640
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_cell_length_c 8.08751497
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.34386907
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.073136 | null | null | -0.000089 | 1,146.568229 | 65.975853 |
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2.4363866009200... | [
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14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003338335> | Ca3(AlSi2)2 | C2/m | Al-Ca-Si | 9 | # generated using pymatgen
data_Ca3(AlSi2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05465545
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_cell_angle_gamma 108.80585889
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_chemical_formula_struct... | 0.018623 | null | null | -0.000201 | 1,209.803845 | 53.542686 |
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37,
29,
35,
35,
35
] | [
1,
1,
1
] | mp-998196 | RbCuBr3 | Pm-3m | Br-Cu-Rb | 5 | # generated using pymatgen
data_RbCuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18656200
_cell_length_b 5.18656200
_cell_length_c 5.18656200
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.027398 | 0 | null | -0.000002 | 5,819.368305 | 25.992252 |
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3.9862478... | [
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12,
12,
12,
12,
12,
12,
12,
12,
31
] | [
1,
1,
1
] | mp-1026762 | LaMg14Ga | Amm2 | Ga-La-Mg | 16 | # generated using pymatgen
data_LaMg14Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36670600
_cell_length_b 6.58315013
_cell_length_c 10.35347162
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.081735 | 0 | null | 0 | 1,335.794682 | 36.108231 |
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29,
29,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003704777> | RbCuBr3 | Pmma | Br-Cu-Rb | 10 | # generated using pymatgen
data_RbCuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17154326
_cell_length_b 8.74308373
_cell_length_c 9.26719391
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 89.69371203
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071601 | null | null | 0.005896 | 5,819.368305 | 14.737696 |
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35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002146383> | RbCuBr3 | C222_1 | Br-Cu-Rb | 20 | # generated using pymatgen
data_RbCuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42249155
_cell_length_b 7.42249155
_cell_length_c 13.02258443
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 118.81263837
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.005148 | null | null | 0 | 5,819.368305 | 9.566297 |
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29,
29,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002146382> | RbCuBr3 | P6_3/mmc | Br-Cu-Rb | 10 | # generated using pymatgen
data_RbCuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37670998
_cell_length_b 7.30532941
_cell_length_c 7.30532941
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.049343 | null | null | 0.006749 | 5,819.368305 | 15.877324 |
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37,
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29,
29,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002146381> | RbCuBr3 | I4/mmm | Br-Cu-Rb | 10 | # generated using pymatgen
data_RbCuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42414389
_cell_length_b 7.42664756
_cell_length_c 7.64139713
_cell_angle_alpha 118.80780252
_cell_angle_beta 118.94875368
_cell_angle_gamma 90.07042451
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000007 | 5,819.368305 | 13.020241 |
[
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8.1188601
] | [
37,
29,
35,
35
] | [
1,
1,
1
] | alex<agm001930014> | RbCuBr2 | R-3m | Br-Cu-Rb | 4 | # generated using pymatgen
data_RbCuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50810661
_cell_length_b 5.50810661
_cell_length_c 8.11886010
_cell_angle_alpha 70.17083880
_cell_angle_beta 70.17083880
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.030721 | null | null | -0 | 5,539.767594 | 9.096476 |
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4.9637891191... | [
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37,
37,
29,
29,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002822926> | RbCuBr2 | I-42d | Br-Cu-Rb | 8 | # generated using pymatgen
data_RbCuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87958476
_cell_length_b 6.87958476
_cell_length_c 6.87958476
_cell_angle_alpha 105.34309747
_cell_angle_beta 111.57388603
_cell_angle_gamma 111.57388603
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.052093 | null | null | 0.000009 | 5,539.767594 | 14.895552 |
[
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... | [
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29,
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35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003612099> | RbCuBr2 | Pna2_1 | Br-Cu-Rb | 16 | # generated using pymatgen
data_RbCuBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75410524
_cell_length_b 7.40058232
_cell_length_c 10.54004483
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.042782 | null | null | -0.000009 | 5,539.767594 | 13.351641 |
[
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4.59817662271893... | [
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35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003670671> | Rb(CuBr2)4 | R-3m | Br-Cu-Rb | 13 | # generated using pymatgen
data_Rb(CuBr2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54040084
_cell_length_b 7.54040084
_cell_length_c 9.43077249
_cell_angle_alpha 66.43579812
_cell_angle_beta 66.43579812
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.070639 | null | null | 0.007341 | 5,419.216867 | 13.844417 |
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7.... | [
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29,
29,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003443297> | Rb(CuBr2)2 | I4/mmm | Br-Cu-Rb | 7 | # generated using pymatgen
data_Rb(CuBr2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59944116
_cell_length_b 7.14518836
_cell_length_c 7.14518836
_cell_angle_alpha 81.16826930
_cell_angle_beta 66.93139790
_cell_angle_gamma 66.93139790
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.050739 | null | null | 0.004145 | 5,465.853953 | 8.211627 |
[
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] | [
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29,
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35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003495989> | Rb(CuBr3)2 | C2/m | Br-Cu-Rb | 9 | # generated using pymatgen
data_Rb(CuBr3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63758268
_cell_length_b 6.63758268
_cell_length_c 8.86478830
_cell_angle_alpha 99.71690001
_cell_angle_beta 102.76164979
_cell_angle_gamma 118.65735277
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.028318 | null | null | -0 | 5,797.058255 | 6.302801 |
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2.252736... | [
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12,
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12,
12,
12,
12,
31,
31
] | [
1,
1,
1
] | alex<agm003483961> | La(Mg3Ga)2 | P4/mmm | Ga-La-Mg | 9 | # generated using pymatgen
data_La(Mg3Ga)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50547219
_cell_length_b 4.50547219
_cell_length_c 10.20563778
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.064148 | null | null | 0.000137 | 1,811.65235 | 43.595291 |
[
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1.46622230426... | [
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] | [
37,
37,
29,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004480497> | Rb2CuBr7 | I4/mmm | Br-Cu-Rb | 10 | # generated using pymatgen
data_Rb2CuBr7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91355412
_cell_length_b 7.91355412
_cell_length_c 7.95535028
_cell_angle_alpha 119.82635596
_cell_angle_beta 119.82635596
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.023168 | null | null | 0 | 6,273.917322 | 10.269544 |
[
2.67059553,
0,
3.64350612,
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... | [
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0,
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37,
37,
29,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003472776> | Rb2CuBr5 | P4/mmm | Br-Cu-Rb | 8 | # generated using pymatgen
data_Rb2CuBr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34119106
_cell_length_b 7.28701224
_cell_length_c 7.28701224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046903 | null | null | 0.000234 | 6,116.105385 | 18.140394 |
[
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0,
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37,
37,
29,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002147242> | Rb2CuBr6 | Fm-3m | Br-Cu-Rb | 9 | # generated using pymatgen
data_Rb2CuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34469047
_cell_length_b 7.34469047
_cell_length_c 7.34469047
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085753 | null | null | 0 | 6,203.842917 | 13.245684 |
[
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37,
37,
29,
29,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003350216> | Rb3Cu2Br7 | Cmmm | Br-Cu-Rb | 12 | # generated using pymatgen
data_Rb3Cu2Br7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16962108
_cell_length_b 5.32370146
_cell_length_c 13.63133009
_cell_angle_alpha 101.26075768
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.035029 | null | null | 0 | 5,927.325945 | 15.926446 |
[
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5.648828955,
0.18354411760529588,
4.734153182373788,... | [
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003571195> | Rb3CuBr6 | P2_1/c | Br-Cu-Rb | 20 | # generated using pymatgen
data_Rb3CuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95274263
_cell_length_b 8.34978002
_cell_length_c 11.29765791
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.90513241
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.090431 | null | null | 0.005336 | 6,182.048339 | 8.171952 |
[
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003376938> | Rb4(CuBr4)3 | Im-3 | Br-Cu-Rb | 19 | # generated using pymatgen
data_Rb4(CuBr4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30007949
_cell_length_b 10.30007949
_cell_length_c 10.30007949
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_st... | 0.070599 | null | null | 0.001186 | 6,003.414474 | 4.029861 |
[
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1.1183998823579857,
2.4057586517075715,
2.2669022983327367,
3.6523404371331427,
8.559797637387... | [
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25,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-555052 | MnSb2F12 | P-1 | F-Mn-Sb | 15 | # generated using pymatgen
data_MnSb2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36069358
_cell_length_b 5.65944516
_cell_length_c 9.26316720
_cell_angle_alpha 73.78358997
_cell_angle_beta 88.69702911
_cell_angle_gamma 62.22324615
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.2674 | null | 0.021142 | 2,410.209007 | 10.345078 |
[
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0.6955890547158746,
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4.278265076414147,
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7... | [
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5.85615208
] | [
25,
51,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148640> | MnSbF6 | R-3 | F-Mn-Sb | 8 | # generated using pymatgen
data_MnSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56820473
_cell_length_b 5.56820473
_cell_length_c 5.85615208
_cell_angle_alpha 61.61362791
_cell_angle_beta 61.61362791
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.053648 | null | null | 0.031455 | 2,352.546434 | 32.6698 |
[
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0,
6.911460212472651
] | [
29,
29,
74,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-557373 | Cu2WS4 | I-42m | Cu-S-W | 7 | # generated using pymatgen
data_Cu2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45967260
_cell_length_b 5.45967260
_cell_length_c 6.91146021
_cell_angle_alpha 113.26425517
_cell_angle_beta 113.26425517
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.001138 | 1.3591 | 15.515278 | 0.000061 | 2,526.025064 | 16.238289 |
[
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1.2936568390203396,
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4.461932595646631,
1.2936568390203398,
1.2936568390203398,
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... | [
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0,
5.76574315
] | [
29,
29,
74,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-8976 | Cu2WS4 | P-42m | Cu-S-W | 7 | # generated using pymatgen
data_Cu2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46224446
_cell_length_b 5.46224446
_cell_length_c 5.76574315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.002405 | 1.4443 | 13.221564 | null | 2,526.025064 | 15.044697 |
[
0,
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1.8858789599999999,
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0,
0,
11.82694102
] | [
57,
57,
57,
12,
31,
31
] | [
1,
1,
1
] | alex<agm003437967> | La3MgGa2 | P4/mmm | Ga-La-Mg | 6 | # generated using pymatgen
data_La3MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77175792
_cell_length_b 3.77175792
_cell_length_c 11.82694102
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.051492 | null | null | -0.000002 | 2,702.857635 | 42.690842 |
[
3.7291994756822634e-10,
2.0076937660859975,
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2.198027100526611,
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0.9126513249690722,
3.35285973701888,
1.1234915970090935e-9,
6.048556643829189,
0.66... | [
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0,
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] | [
55,
55,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-561902 | CsAg3S2 | C2/m | Ag-Cs-S | 12 | # generated using pymatgen
data_CsAg3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39605420
_cell_length_b 8.44957802
_cell_length_c 9.26415469
_cell_angle_alpha 112.60546020
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.07804547
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.074359 | 0.4114 | null | null | 2,524.986594 | 25.523989 |
[
0,
0,
3.22140276,
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1.8871506906352324e-15,
3.0060402750000006,
1.7355381619661066,
4.769085255223336,
-6.665808849337653e-16... | [
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] | [
55,
47,
47,
47,
16,
16
] | [
1,
1,
1
] | alex<agm002181376> | CsAg3S2 | P-3m1 | Ag-Cs-S | 6 | # generated using pymatgen
data_CsAg3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01208055
_cell_length_b 6.01208055
_cell_length_c 6.44280552
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0.000205 | 2,524.986594 | 20.881359 |
[
-1.4229244393870744e-15,
2.5690307874083835,
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0,
2.671166285,
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0,
5.34233257
] | [
55,
47,
16
] | [
1,
1,
1
] | alex<agm001265923> | CsAgS | P-6m2 | Ag-Cs-S | 3 | # generated using pymatgen
data_CsAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44969185
_cell_length_b 4.44969185
_cell_length_c 5.34233257
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08251 | null | null | 0.000002 | 3,593.747384 | 31.666782 |
[
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2.5873346446930308,
5.613451314741374,
0.017342225834838184,
4.6433084885451255,
0.609... | [
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6.40779083785859,
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0,
0,
7.12568933
] | [
55,
55,
47,
47,
16,
16
] | [
1,
1,
1
] | alex<agm001032261> | CsAgS | P-1 | Ag-Cs-S | 6 | # generated using pymatgen
data_CsAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42626814
_cell_length_b 6.96868142
_cell_length_c 7.12568933
_cell_angle_alpha 103.64415450
_cell_angle_beta 90.37153058
_cell_angle_gamma 108.23233152
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.097125 | null | null | 0.000024 | 3,593.747384 | 23.246372 |
[
0,
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8.008386645,
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] | [
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3.861595610112622,
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0,
10.67784886
] | [
55,
55,
47,
47,
16,
16
] | [
1,
1,
1
] | alex<agm002237667> | CsAgS | P6_3/mmc | Ag-Cs-S | 6 | # generated using pymatgen
data_CsAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45898653
_cell_length_b 4.45898653
_cell_length_c 10.67784886
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081897 | null | null | -0.00001 | 3,593.747384 | 32.14122 |
[
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1.9764460474289598,
1.504631,
0.9150237528129809,
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] | [
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6.0856546142994326,
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0,
0,
7.05816442
] | [
55,
55,
47,
47,
16,
16
] | [
1,
1,
1
] | alex<agm002353037> | CsAgS | Cmcm | Ag-Cs-S | 6 | # generated using pymatgen
data_CsAgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01852400
_cell_length_b 7.01183333
_cell_length_c 7.05816442
_cell_angle_alpha 119.78309504
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 3,593.747384 | 18.110125 |
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1,
1,
1
] | alex<agm002237981> | CsAgS3 | C2/c | Ag-Cs-S | 10 | # generated using pymatgen
data_CsAgS3
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_cell_length_a 6.29624054
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.03498 | null | null | 0.000043 | 3,100.119805 | 12.862539 |
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1,
1,
1
] | alex<agm003700690> | Cs(Ag4S3)2 | R-3m | Ag-Cs-S | 15 | # generated using pymatgen
data_Cs(Ag4S3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15944065
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.095871 | null | null | 0.000001 | 1,849.748035 | 43.970657 |
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1,
1,
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] | alex<agm003561288> | CsAg4S3 | P4/mmm | Ag-Cs-S | 8 | # generated using pymatgen
data_CsAg4S3
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_cell_length_a 4.39076427
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_chemical_formula_structural ... | 0.086461 | null | null | 0.00008 | 2,267.257457 | 30.432158 |
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1,
1,
1
] | alex<agm003422590> | Cs3AgS2 | Ibam | Ag-Cs-S | 12 | # generated using pymatgen
data_Cs3AgS2
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_cell_length_a 7.75441948
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_chemical_formula_structural... | 0.035045 | null | null | 0.000039 | 4,568.735085 | 21.385616 |
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1,
1,
1
] | alex<agm003376524> | La3Mg3Ga8 | Immm | Ga-La-Mg | 14 | # generated using pymatgen
data_La3Mg3Ga8
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_cell_length_a 4.43583746
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_chemical_formula_structural... | 0.020458 | null | null | 0.000002 | 2,279.962609 | 52.494755 |
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1,
1,
1
] | alex<agm003684929> | Cs(Ag2S)6 | R-3m | Ag-Cs-S | 19 | # generated using pymatgen
data_Cs(Ag2S)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59219358
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.058777 | null | null | 0 | 1,729.940426 | 31.806362 |
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] | [
1,
1,
1
] | mp-557564 | CeNbO4 | I4_1/a | Ce-Nb-O | 12 | # generated using pymatgen
data_CeNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39855000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.005525 | 0 | null | 0.011865 | 4,322.721131 | 100.338303 |
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] | [
1,
1,
1
] | alex<agm002173533> | CeNbO4 | P2/c | Ce-Nb-O | 12 | # generated using pymatgen
data_CeNbO4
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_cell_length_a 5.27379985
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_chemical_formula_structural ... | 0 | null | null | 0.01233 | 4,322.721131 | 108.002045 |
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] | [
1,
1,
1
] | alex<agm003368536> | Ce5Nb2O12 | C2/m | Ce-Nb-O | 19 | # generated using pymatgen
data_Ce5Nb2O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01613111
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.00266 | null | null | 0.014144 | 3,619.249768 | 134.843094 |
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] | [
1,
1,
1
] | mp-561068 | BiAsO4 | I4_1/a | As-Bi-O | 12 | # generated using pymatgen
data_BiAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15149600
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00721 | 2.7466 | null | 0 | 4,557.543613 | 86.517647 |
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1,
1,
1
] | alex<agm002172893> | BiAsO4 | Cmcm | As-Bi-O | 12 | # generated using pymatgen
data_BiAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98182215
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0 | 4,557.543613 | 27.015282 |
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] | [
1,
1,
1
] | alex<agm003747792> | BiAsO4 | Pmn2_1 | As-Bi-O | 12 | # generated using pymatgen
data_BiAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00576866
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.022501 | null | null | 0.000045 | 4,557.543613 | 39.382977 |
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] | [
1,
1,
1
] | alex<agm003687745> | Bi6AsO12 | R-3 | As-Bi-O | 19 | # generated using pymatgen
data_Bi6AsO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69451040
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.068052 | null | null | -0.000004 | 5,207.123792 | 53.064308 |
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] | [
1,
1,
1
] | mp-561307 | DySCl | P2_1/c | Cl-Dy-S | 12 | # generated using pymatgen
data_DySCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66744300
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.014633 | 2.7618 | null | -0.000002 | 2,560.645254 | 39.577576 |
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] | [
1,
1,
1
] | alex<agm002237735> | DySCl | Pmmn | Cl-Dy-S | 6 | # generated using pymatgen
data_DySCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00818136
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | 0 | null | null | 0.000032 | 2,560.645254 | 19.719515 |
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0,
0,
7.71464187
] | [
57,
57,
57,
57,
12,
12,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003391777> | La2MgGa2 | P4/mbm | Ga-La-Mg | 10 | # generated using pymatgen
data_La2MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58075983
_cell_length_b 7.71464187
_cell_length_c 7.71464187
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056268 | null | null | 0.000405 | 2,577.925566 | 43.20356 |
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66,
16,
16,
16,
16,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003610751> | DySCl | Fdd2 | Cl-Dy-S | 12 | # generated using pymatgen
data_DySCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87714396
_cell_length_b 6.87714396
_cell_length_c 7.77341100
_cell_angle_alpha 109.51750224
_cell_angle_beta 109.51750224
_cell_angle_gamma 104.16577693
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.025943 | null | null | -0.00004 | 2,560.645254 | 43.730602 |
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66,
66,
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16,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003584361> | Dy3SCl7 | P3m1 | Cl-Dy-S | 11 | # generated using pymatgen
data_Dy3SCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69154137
_cell_length_b 8.01470037
_cell_length_c 8.01470037
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.036651 | null | null | -0.00001 | 2,495.091412 | 7.756335 |
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17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-555909 | Tb5Se2Cl3O10 | C2/m | Cl-O-Se-Tb | 20 | # generated using pymatgen
data_Tb5Se2Cl3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52529401
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_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0.033855 | 3.7466 | null | null | 2,463.636919 | 73.873962 |
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8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004976591> | NaCaV2O6 | C2/c | Ca-Na-O-V | 20 | # generated using pymatgen
data_NaCaV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04722820
_cell_length_b 7.31887693
_cell_length_c 7.31887693
_cell_angle_alpha 83.79749076
_cell_angle_beta 75.04477600
_cell_angle_gamma 75.04477600
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.066495 | null | null | 0.006643 | 1,785.849166 | 36.891312 |
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11,
11,
20,
23,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004764994> | Na2CaVO4 | I-4 | Ca-Na-O-V | 8 | # generated using pymatgen
data_Na2CaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46408277
_cell_length_b 5.46408277
_cell_length_c 5.66183806
_cell_angle_alpha 118.85117159
_cell_angle_beta 118.85117159
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.099193 | null | null | 0.008053 | 1,434.385527 | 54.765858 |
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33,
33,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-557728 | KCu4AsS4 | P2_1 | As-Cu-K-S | 20 | # generated using pymatgen
data_KCu4AsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41859400
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_cell_length_c 9.60353398
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_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.016617 | 1.2885 | null | 0.000006 | 2,196.997929 | 40.982037 |
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19,
29,
29,
33,
33,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm005025761> | KCuAsS3 | P2_1/m | As-Cu-K-S | 12 | # generated using pymatgen
data_KCuAsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80833189
_cell_length_b 8.80377094
_cell_length_c 9.25212950
_cell_angle_alpha 104.93672064
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.075013 | null | null | 0.000164 | 2,822.565823 | 25.912888 |
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29,
33,
33,
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16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004762151> | K2CuAsS4 | Fddd | As-Cu-K-S | 16 | # generated using pymatgen
data_K2CuAsS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90300307
_cell_length_b 7.14313082
_cell_length_c 12.03847685
_cell_angle_alpha 84.18574404
_cell_angle_beta 75.80798131
_cell_angle_gamma 65.59434043
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.083923 | null | null | -0.000014 | 3,149.332288 | 13.621417 |
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16,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-556239 | Cs5Nb2S4Br9 | Immm | Br-Cs-Nb-S | 20 | # generated using pymatgen
data_Cs5Nb2S4Br9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78091952
_cell_length_b 10.93708914
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_cell_angle_alpha 61.62980695
_cell_angle_beta 69.16287936
_cell_angle_gamma 69.16287936
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 1.775 | null | null | 6,309.941076 | 11.06324 |
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55,
55,
55,
55,
41,
16,
16,
16,
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35,
35
] | [
1,
1,
1
] | alex<agm004680382> | Cs5Nb(S2Br)2 | Amm2 | Br-Cs-Nb-S | 12 | # generated using pymatgen
data_Cs5Nb(S2Br)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37560034
_cell_length_b 7.37560034
_cell_length_c 10.52639683
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.46172116
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.006839 | null | null | 0.000002 | 5,772.9942 | 10.386517 |
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12,
12,
12,
12,
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31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003426335> | LaMg3Ga2 | C2/m | Ga-La-Mg | 12 | # generated using pymatgen
data_LaMg3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51105110
_cell_length_b 8.29740897
_cell_length_c 8.61701322
_cell_angle_alpha 115.88580131
_cell_angle_beta 105.17408023
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.052616 | null | null | -0 | 2,083.921807 | 46.512764 |
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4.6258541536790835e-17,
1.0521334683571402,
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2.1267072797... | [
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47,
1,
1,
1,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-555477 | Ag2H3IO6 | R-3 | Ag-H-I-O | 12 | # generated using pymatgen
data_Ag2H3IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43018077
_cell_length_b 5.43018077
_cell_length_c 5.43018077
_cell_angle_alpha 67.20014592
_cell_angle_beta 67.20014592
_cell_angle_gamma 67.20014592
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.060442 | 0.6966 | null | -0.000001 | 2,186.705694 | 43.37109 |
[
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] | [
57,
57,
6,
6,
7,
7,
7,
7,
17,
17
] | [
1,
1,
1
] | mp-567373 | LaCN2Cl | P2_1/m | C-Cl-La-N | 10 | # generated using pymatgen
data_LaCN2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03845900
_cell_length_b 5.36357200
_cell_length_c 7.62975226
_cell_angle_alpha 100.34154192
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 3.2 | null | -0.000081 | 2,349.997516 | 54.843979 |
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3.82835... | [
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57,
6,
6,
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17,
17,
17
] | [
1,
1,
1
] | alex<agm004617965> | La6C2NCl3 | C2/m | C-Cl-La-N | 12 | # generated using pymatgen
data_La6C2NCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59987487
_cell_length_b 6.60072121
_cell_length_c 7.67795943
_cell_angle_alpha 81.75490155
_cell_angle_beta 73.33037490
_cell_angle_gamma 60.00424139
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.000076 | 2,824.849684 | 67.181313 |
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1.7385885678245252,
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5.828203858... | [
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57,
6,
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17,
17,
17
] | [
1,
1,
1
] | alex<agm004617964> | La6CN2Cl3 | C2/m | C-Cl-La-N | 12 | # generated using pymatgen
data_La6CN2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79592393
_cell_length_b 8.48396007
_cell_length_c 9.29674787
_cell_angle_alpha 111.57162098
_cell_angle_beta 101.77993985
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.004134 | null | null | 0.000004 | 2,820.113692 | 69.041328 |
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1,
1,
1
] | alex<agm004701424> | La8C3NCl3 | R-3m | C-Cl-La-N | 15 | # generated using pymatgen
data_La8C3NCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66638397
_cell_length_b 7.66638397
_cell_length_c 8.49973544
_cell_angle_alpha 63.19356412
_cell_angle_beta 63.19356412
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.046609 | null | null | 0.002869 | 2,863.122882 | 62.231224 |
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1,
1,
1
] | alex<agm004735107> | La8C3NCl4 | R-3m | C-Cl-La-N | 16 | # generated using pymatgen
data_La8C3NCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65568953
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] | [
1,
1,
1
] | alex<agm005072155> | CsNaCrF6 | P-31c | Cr-Cs-F-Na | 18 | # generated using pymatgen
data_CsNaCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75914246
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_cell_length_c 12.46505024
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_chemical_formula_structura... | 0.001679 | null | null | 0.011307 | 3,706.632235 | 22.372389 |
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004970006> | CsNa2CrF6 | P2_1/c | Cr-Cs-F-Na | 20 | # generated using pymatgen
data_CsNa2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16656531
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_cell_length_c 8.57241592
_cell_angle_alpha 89.55135799
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.041592 | null | null | 0.017793 | 3,492.872231 | 22.406935 |
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9,
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] | [
1,
1,
1
] | alex<agm004592152> | Cs2NaCr2F7 | I4/mmm | Cr-Cs-F-Na | 12 | # generated using pymatgen
data_Cs2NaCr2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38986002
_cell_length_b 4.38986002
_cell_length_c 11.61728514
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_cell_angle_beta 79.12564264
_cell_angle_gamma 89.99011361
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.09349 | null | null | 0.037061 | 4,245.510219 | 42.3302 |
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9,
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] | [
1,
1,
1
] | alex<agm004497900> | Cs2NaCr3F12 | R-3m | Cr-Cs-F-Na | 18 | # generated using pymatgen
data_Cs2NaCr3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49149553
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_cell_angle_alpha 60.57968753
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | null | null | 0.029514 | 3,846.610759 | 25.537382 |
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31,
31,
31,
31,
31,
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] | [
1,
1,
1
] | alex<agm003503162> | La(MgGa3)2 | Immm | Ga-La-Mg | 9 | # generated using pymatgen
data_La(MgGa3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24091726
_cell_length_b 7.27225930
_cell_length_c 7.48199503
_cell_angle_alpha 119.07695958
_cell_angle_beta 106.46372161
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.070568 | null | null | -0.000024 | 2,062.799371 | 52.671978 |
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9,
9,
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9,
9
] | [
1,
1,
1
] | mp-558057 | LiCdCoF6 | P-31c | Cd-Co-F-Li | 18 | # generated using pymatgen
data_LiCdCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08888646
_cell_length_b 5.08888646
_cell_length_c 9.61096798
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.022808 | 0 | null | null | 1,729.161554 | 44.892078 |
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] | [
1,
1,
1
] | alex<agm005086266> | LiCdCoF6 | P4_2nm | Cd-Co-F-Li | 18 | # generated using pymatgen
data_LiCdCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84143727
_cell_length_b 4.84143727
_cell_length_c 9.46867963
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056742 | null | null | 0.000035 | 1,729.161554 | 39.180614 |
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9,
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] | [
1,
1,
1
] | alex<agm004890379> | Li2CdCoF8 | Cmmm | Cd-Co-F-Li | 12 | # generated using pymatgen
data_Li2CdCoF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68463740
_cell_length_b 4.69180513
_cell_length_c 6.59827143
_cell_angle_alpha 89.88444533
_cell_angle_beta 89.88856527
_cell_angle_gamma 88.08465118
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.045883 | null | null | 0.006884 | 1,754.198169 | 34.859871 |
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27,
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9,
9,
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] | [
1,
1,
1
] | alex<agm004956630> | Li2CdCoF6 | R3 | Cd-Co-F-Li | 10 | # generated using pymatgen
data_Li2CdCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31877861
_cell_length_b 5.31926095
_cell_length_c 5.69702484
_cell_angle_alpha 90.01716686
_cell_angle_beta 117.80404873
_cell_angle_gamma 119.96677912
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.026669 | null | null | 0.025497 | 1,786.47819 | 60.795609 |
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8,
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] | [
1,
1,
1
] | alex<agm005056172> | LiZnSbO4 | Imma | Li-O-Sb-Zn | 14 | # generated using pymatgen
data_LiZnSbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08222363
_cell_length_b 6.18852767
_cell_length_c 6.20123806
_cell_angle_alpha 119.93222110
_cell_angle_beta 119.36713732
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.027756 | null | null | 0 | 2,322.334174 | 104.568604 |
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17,
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17
] | [
1,
1,
1
] | mp-555900 | Nb2Tl5S4Cl9 | Immm | Cl-Nb-S-Tl | 20 | # generated using pymatgen
data_Nb2Tl5S4Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21305800
_cell_length_b 9.79724600
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_cell_angle_alpha 119.25652637
_cell_angle_beta 111.08867275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0 | 1.6183 | null | 0.000004 | 5,368.053988 | 13.315968 |
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] | [
1,
1,
1
] | mp-561491 | KNaMg2Si4(O5F)2 | C2/m | F-K-Mg-Na-O-Si | 20 | # generated using pymatgen
data_KNaMg2Si4(O5F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30965762
_cell_length_b 5.30965762
_cell_length_c 10.42862954
_cell_angle_alpha 95.69245606
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_cell_angle_gamma 119.49131387
_symmetry_Int_Tables_number 1
_chemical_formula_st... | 0 | 5.2575 | null | null | 1,345.843944 | 58.615894 |
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4.0... | [
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24,
48,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | mp-559161 | CrCdF6 | R-3 | Cd-Cr-F | 8 | # generated using pymatgen
data_CrCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30591841
_cell_length_b 5.30591841
_cell_length_c 5.67561742
_cell_angle_alpha 62.13233766
_cell_angle_beta 62.13233766
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | 0.017169 | 1,904.84434 | 12.394502 |
[
1.3701491063096476,
2.214454878994861,
1.9846703154734997,
0,
0,
0,
2.0496974644769748,
3.3127508019179395,
0.6736534774492752,
0.8135230946759721,
3.7285314024390117,
2.9485505371706684,
0.6906007481423203,
1.1161589560717828,
3.2956871534977243,
-0.23319245001571803,
2.036814541706... | [
4.94918323370622,
0,
-0.5867531495265005,
-2.208885021086925,
4.428909757989722,
-0.5867531495265005,
0,
0,
5.14284693
] | [
24,
48,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003773048> | CrCdF6 | C2/m | Cd-Cr-F | 8 | # generated using pymatgen
data_CrCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98384329
_cell_length_b 4.98384329
_cell_length_c 5.14284693
_cell_angle_alpha 96.76117358
_cell_angle_beta 96.76117358
_cell_angle_gamma 115.23084062
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.042706 | null | null | 0.017735 | 1,904.84434 | 14.123006 |
[
0,
0,
0,
3.345732044739429,
2.365789816868383,
5.79497789,
5.1697782483680985,
3.655585256651793,
5.794977889999998,
1.52168584111076,
1.0759943770849731,
5.794977889999999,
4.257755146553763,
1.0759943770849727,
7.374648240018991,
2.4337089429250947,
3.6555852566517935,
4.21530753... | [
5.018598067109144,
0,
2.8974889450000005,
1.6728660223697145,
4.731579633736767,
2.897488945,
0,
0,
5.794977889999999
] | [
24,
48,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002269601> | CrCdF6 | Fm-3m | Cd-Cr-F | 8 | # generated using pymatgen
data_CrCdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79497789
_cell_length_b 5.79497789
_cell_length_c 5.79497789
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.081898 | null | null | 0.014532 | 1,904.84434 | 55.683125 |
[
1.8824988199999997,
1.88249882,
2.2026970303189874,
1.8824988199999997,
1.88249882,
5.939669787939261,
1.8824988199999997,
1.88249882,
9.712602485,
1.8824988199999997,
1.88249882,
13.485535182060739,
1.8824988199999997,
1.88249882,
17.222507939681012,
0,
0,
0,
0,
0,
3.9891680... | [
3.76499764,
0,
2.3053961543116693e-16,
-2.3053961543116693e-16,
3.76499764,
2.3053961543116693e-16,
0,
0,
19.42520497
] | [
57,
57,
57,
57,
57,
12,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003644680> | La5MgGa4 | P4/mmm | Ga-La-Mg | 10 | # generated using pymatgen
data_La5MgGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76499764
_cell_length_b 3.76499764
_cell_length_c 19.42520497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.043021 | null | null | -0.000587 | 2,701.229137 | 46.633141 |
[
0,
0,
0,
2.518948925,
2.518948925,
5.35584064,
0,
0,
3.5802406444506114,
2.518948925,
2.518948925,
8.936081284450612,
2.518948925,
2.518948925,
1.775599995549389,
0,
0,
7.13144063554939,
1.561948035770774,
1.561948035770774,
3.619531948320154,
3.475949814229226,
3.4759498... | [
5.03789785,
0,
3.0848227382169165e-16,
-3.0848227382169165e-16,
5.03789785,
3.0848227382169165e-16,
0,
0,
10.71168128
] | [
24,
24,
48,
48,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003503652> | CrCd2F6 | P4_2/mnm | Cd-Cr-F | 18 | # generated using pymatgen
data_CrCd2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03789785
_cell_length_b 5.03789785
_cell_length_c 10.71168128
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.021301 | null | null | 0.029426 | 1,730.868713 | 62.938854 |
[
-3.091815603539771e-16,
1.8999676369881167,
8.04734817529897,
1.6454202400000002,
0.9499838184940583,
1.1839153647010323,
0,
0,
0,
1.6454202400000002,
0.9499838184940583,
6.420955547904797,
-3.091815603539771e-16,
1.8999676369881167,
2.8103079920952045
] | [
3.29084048,
0,
9.322192372697275e-16,
-1.6454202400000009,
2.849951455482175,
2.0150586301682693e-16,
0,
0,
9.23126354
] | [
73,
73,
6,
16,
16
] | [
1,
1,
1
] | mp-559976 | Ta2CS2 | P-3m1 | C-S-Ta | 5 | # generated using pymatgen
data_Ta2CS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29084048
_cell_length_b 3.29084048
_cell_length_c 9.23126354
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.00596 | 0 | 38.863453 | null | 4,125.763864 | 36.103912 |
[
3.0116573009507994,
1.7722735569271464,
1.89547938431829,
1.8018727845594964,
1.0603502224550252,
9.01304772283664,
0,
0,
0,
3.6783167772037184,
2.1645834525002385,
7.780332970878286,
1.135213308306577,
0.6680403268819325,
3.1281941362766448
] | [
3.240223786440419,
0,
0.5507460385774652,
1.5733062990698765,
2.832623779382171,
0.5507460385774652,
0,
0,
9.80703503
] | [
73,
73,
6,
16,
16
] | [
1,
1,
1
] | mp-7814 | Ta2CS2 | R-3m | C-S-Ta | 5 | # generated using pymatgen
data_Ta2CS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28669612
_cell_length_b 3.28669612
_cell_length_c 9.80703503
_cell_angle_alpha 80.35353589
_cell_angle_beta 80.35353589
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | 35.134556 | -0.000039 | 4,125.763864 | 30.842373 |
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