positions listlengths 3 180 | cell listlengths 9 9 | atomic_numbers listlengths 1 60 | pbc listlengths 3 3 | material_id stringlengths 4 18 | reduced_formula stringlengths 1 18 | space_group stringclasses 174
values | chemical_system stringlengths 1 19 | num_sites int64 1 20 | cif stringlengths 689 3.84k | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.23 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.13 399 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
1.0631051375194387,
1.4174561531860081,
5.859289645486528,
3.1727179328722164,
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9.001212779451986,
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3.551939013263415,
2.73979879374058,
1.04436488201672,
1.432724963263415,
12.120703631197935,
3.1629443641525175,
3.5550755772102582,
13.868351877021453... | [
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14.85245228
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55,
55,
80,
80,
80,
80,
9,
9
] | [
1,
1,
1
] | alex<agm002062080> | CsHg2F | P4/nmm | Cs-F-Hg | 8 | # generated using pymatgen
data_CsHg2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23583072
_cell_length_b 4.23842810
_cell_length_c 14.85245228
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.89111000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.046319 | null | null | 0 | 3,741.906941 | 16.695381 |
[
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3.6187880225934568,
0.21177683580737355,
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8.953075350803594
] | [
55,
80,
80,
9
] | [
1,
1,
1
] | alex<agm002062077> | CsHg2F | I4mm | Cs-F-Hg | 4 | # generated using pymatgen
data_CsHg2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13871610
_cell_length_b 4.13871610
_cell_length_c 8.95307535
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_cell_angle_beta 103.36383064
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.08398 | null | null | 0 | 3,741.906941 | 16.347528 |
[
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2.0512437600000006,
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3.768073657432473e-16,
... | [
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5.024098209909964e-16,
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8.20497504
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55,
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55,
55,
55,
55,
80,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005402295> | Cs3HgF3 | Pm-3n | Cs-F-Hg | 14 | # generated using pymatgen
data_Cs3HgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20497504
_cell_length_b 8.20497504
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.070732 | null | null | 0 | 4,722.859296 | 25.800251 |
[
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3.23564098560706,
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9.8975784... | [
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3.2386798797454897,
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80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003670708> | CsHg4F8 | R-3m | Cs-F-Hg | 13 | # generated using pymatgen
data_CsHg4F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29393984
_cell_length_b 7.29393984
_cell_length_c 8.21346357
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_cell_angle_beta 63.63912767
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071269 | null | null | -0.000017 | 3,230.830903 | 38.139618 |
[
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3.879255596054291,
4.168744396488695,
2.8920456364789477,
7.... | [
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6.31362542
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55,
80,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002269663> | CsHgF6 | C2/m | Cs-F-Hg | 8 | # generated using pymatgen
data_CsHgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78959100
_cell_length_b 5.86365863
_cell_length_c 6.31362542
_cell_angle_alpha 63.85532211
_cell_angle_beta 63.27443705
_cell_angle_gamma 60.97618138
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.039525 | null | null | 0.006229 | 3,553.737543 | 16.79039 |
[
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0.7504745844941416,
1.247118409839177,
0.1066606862... | [
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55,
55,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003734449> | CsHgF4 | C2/c | Cs-F-Hg | 12 | # generated using pymatgen
data_CsHgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41387182
_cell_length_b 7.17689249
_cell_length_c 7.17689249
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_cell_angle_beta 109.80472862
_cell_angle_gamma 109.80472862
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | 0.007677 | 3,744.305435 | 21.230633 |
[
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2.9880218845474023,
0.44149718059388876,
4.4089579173897215,
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-0.488777514... | [
7.43326531,
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80,
80,
80,
80,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003612214> | CsHgF2 | P2_1/c | Cs-F-Hg | 16 | # generated using pymatgen
data_CsHgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43326531
_cell_length_b 7.83765637
_cell_length_c 8.20622987
_cell_angle_alpha 116.60253176
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019774 | null | null | 0 | 3,973.856488 | 23.0116 |
[
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10.106266236652635,
0.7349518759221201,
0.5024374665024389,
2.1567862135783833,
1.9110737776984057,
3.5214645536256834,
... | [
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7.50367951
] | [
55,
75,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003770754> | CsReCl6 | R-3m | Cl-Cs-Re | 8 | # generated using pymatgen
data_CsReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95982209
_cell_length_b 6.95982209
_cell_length_c 7.50367951
_cell_angle_alpha 62.36995921
_cell_angle_beta 62.36995921
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.007522 | 3,254.783184 | 8.560309 |
[
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1.969932621350949,
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3.1265711708178445,
3.887396941293752,
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0.18545899906452765,
3.7006806636945755,
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5.180425649890077,
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0,
6.40824721
] | [
19,
19,
19,
51,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003555790> | K3SbO4 | Imm2 | K-O-Sb | 8 | # generated using pymatgen
data_K3SbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40824721
_cell_length_b 6.40824721
_cell_length_c 6.40824721
_cell_angle_alpha 94.97217053
_cell_angle_beta 114.96753942
_cell_angle_gamma 119.42102415
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.024641 | null | null | 0 | 4,258.358139 | 20.897396 |
[
1.9251784999999997,
4.319494916085046,
5.242930840688421,
1.9251784999999995,
6.481409426417502,
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1.9251785,
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2.856174918132691,
0.48546195431118294,
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2.3177912822724758... | [
3.850357,
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0,
0,
8.31146422
] | [
60,
60,
60,
60,
12,
12,
12,
27,
27
] | [
1,
1,
1
] | mp-567369 | Nd4Mg3Co2 | P2/m | Co-Mg-Nd | 9 | # generated using pymatgen
data_Nd4Mg3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85035700
_cell_length_b 7.62643400
_cell_length_c 8.31146422
_cell_angle_alpha 109.79767669
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | null | 0.001001 | 2,791.662984 | 51.036892 |
[
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1.8368860275130465,
2.8446308011244485,
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6.028738829499912,
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5.589036266536925,
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5.233234803586782,
3.7854496997217097,
3.56943953768063... | [
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] | [
60,
60,
60,
60,
60,
60,
12,
12,
27,
27
] | [
1,
1,
1
] | alex<agm003711311> | Nd3MgCo | C2/m | Co-Mg-Nd | 10 | # generated using pymatgen
data_Nd3MgCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10913645
_cell_length_b 7.13048199
_cell_length_c 7.13155561
_cell_angle_alpha 70.58984159
_cell_angle_beta 76.60529499
_cell_angle_gamma 76.65794541
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.076921 | null | null | -0 | 2,931.83663 | 63.557575 |
[
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2.9058750177510193,
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] | [
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0,
0,
7.41344441
] | [
60,
60,
12,
27,
27
] | [
1,
1,
1
] | alex<agm003396353> | Nd2MgCo2 | Cmmm | Co-Mg-Nd | 5 | # generated using pymatgen
data_Nd2MgCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93282762
_cell_length_b 4.05880697
_cell_length_c 7.41344441
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.38178976
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.031147 | null | null | 0.003286 | 2,843.786892 | 70.571243 |
[
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3.3860769226082614,
7.134221358815639,
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0,
0,
2.376602237485256,
1.4539824808879436,
5.512765109866765,
2.8658160030299284,
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] | [
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1.6797241054861831,
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4.772402814582905,
2.6044941135460724,
0,
0,
5.57918679
] | [
60,
60,
12,
27,
27
] | [
1,
1,
1
] | alex<agm002286803> | Nd2MgCo2 | Immm | Co-Mg-Nd | 5 | # generated using pymatgen
data_Nd2MgCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32931739
_cell_length_b 5.57918679
_cell_length_c 5.57918679
_cell_angle_alpha 62.17171634
_cell_angle_beta 67.17062225
_cell_angle_gamma 67.17062225
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.032582 | null | null | 0.000081 | 2,843.786892 | 74.608276 |
[
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2.1268011552401145,
1.8386127557753877,
5.8027427713093775,
2.1363960673324554e-8,
0.7347055... | [
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5.119805444775871,
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0,
7.12351916
] | [
60,
60,
12,
12,
12,
27,
27
] | [
1,
1,
1
] | alex<agm003312495> | Nd2Mg3Co2 | C2/m | Co-Mg-Nd | 7 | # generated using pymatgen
data_Nd2Mg3Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25360231
_cell_length_b 5.60632583
_cell_length_c 7.12351916
_cell_angle_alpha 98.55288814
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.29388382
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.079451 | null | null | 0.000041 | 2,606.065823 | 55.545174 |
[
1.896485790643073,
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3.1196928086316125,
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4.997759866188552,
1.9056716052999234e-8,
0.5277184906926703,
2.324776771225456,
9.074247981425744e-10,
5.213091052166913,
-0.132... | [
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6.814102265963677,
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7.97994065
] | [
60,
60,
60,
60,
12,
12,
27,
27
] | [
1,
1,
1
] | alex<agm003623170> | Nd2MgCo | C2/m | Co-Mg-Nd | 8 | # generated using pymatgen
data_Nd2MgCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79297158
_cell_length_b 7.10357854
_cell_length_c 7.97994065
_cell_angle_alpha 95.31006312
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.48440690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.041426 | null | null | 0.000165 | 2,866.583004 | 59.740398 |
[
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3.6189597198551335,
2.5589909895005083,
3.7746776444511787,
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5.02... | [
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] | [
60,
12,
27,
27,
27,
27
] | [
1,
1,
1
] | alex<agm002220318> | NdMgCo4 | F-43m | Co-Mg-Nd | 6 | # generated using pymatgen
data_NdMgCo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02144990
_cell_length_b 5.02144990
_cell_length_c 5.02144990
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.034518 | null | null | 0.051735 | 2,710.452662 | 125.410194 |
[
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38,
14,
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46,
46
] | [
1,
1,
1
] | mp-568402 | Sr(SiPd)2 | I4/mmm | Pd-Si-Sr | 5 | # generated using pymatgen
data_Sr(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34217600
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0 | 0 | 89.615988 | 0 | 5,669.02765 | 95.709984 |
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38,
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14,
14,
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46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002316254> | Sr(SiPd)2 | P4/nmm | Pd-Si-Sr | 10 | # generated using pymatgen
data_Sr(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34113106
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_chemical_formula_structura... | 0.025497 | null | null | -0 | 5,669.02765 | 90.63755 |
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14,
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46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002316255> | Sr(SiPd)2 | Fddd | Pd-Si-Sr | 10 | # generated using pymatgen
data_Sr(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80136193
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.078414 | null | null | -0.00011 | 5,669.02765 | 75.16983 |
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-16293 | KSbO3 | Fd-3m | K-O-Sb | 20 | # generated using pymatgen
data_KSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51563009
_cell_length_b 7.51563009
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_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0.044723 | 1.1213 | 112.495817 | -0.000008 | 3,444.905282 | 74.791626 |
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2.54073724... | [
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38,
38,
14,
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46,
46,
46
] | [
1,
1,
1
] | alex<agm003309584> | Sr2Si2Pd3 | C2/m | Pd-Si-Sr | 7 | # generated using pymatgen
data_Sr2Si2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99191120
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_cell_length_c 7.32277106
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_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.049591 | null | null | -0 | 5,694.817777 | 80.418251 |
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0,
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] | [
38,
38,
14,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002356100> | Sr2SiPd3 | R-3m | Pd-Si-Sr | 6 | # generated using pymatgen
data_Sr2SiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38172475
_cell_length_b 5.38172475
_cell_length_c 5.38172475
_cell_angle_alpha 64.99903914
_cell_angle_beta 64.99903914
_cell_angle_gamma 64.99903914
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.028751 | null | null | -0 | 5,947.133053 | 80.88887 |
[
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4.178135557804826,
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38,
38,
14,
14,
14,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003349547> | Sr2(SiPd2)3 | P-62m | Pd-Si-Sr | 11 | # generated using pymatgen
data_Sr2(SiPd2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30848590
_cell_length_b 7.50329484
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_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.084886 | null | null | -0 | 6,367.518303 | 101.853241 |
[
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2.190251475,
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0,
5.94046993
] | [
38,
38,
14,
46
] | [
1,
1,
1
] | alex<agm003629033> | Sr2SiPd | Amm2 | Pd-Si-Sr | 4 | # generated using pymatgen
data_Sr2SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38050295
_cell_length_b 4.88929863
_cell_length_c 5.94046993
_cell_angle_alpha 114.30064175
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.019565 | null | null | 0.000054 | 4,536.516269 | 40.283028 |
[
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0.8574509439504453,
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6.3587196805795... | [
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10.22768993
] | [
38,
38,
38,
38,
14,
14,
14,
14,
46,
46
] | [
1,
1,
1
] | alex<agm002316248> | Sr2Si2Pd | C2/m | Pd-Si-Sr | 10 | # generated using pymatgen
data_Sr2Si2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42598129
_cell_length_b 6.17320152
_cell_length_c 10.22768993
_cell_angle_alpha 80.11665993
_cell_angle_beta 77.50393978
_cell_angle_gamma 68.99291065
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.041367 | null | null | 0.000162 | 4,242.508828 | 51.811398 |
[
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] | [
38,
38,
38,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003338199> | Sr3(SiPd2)2 | C2/m | Pd-Si-Sr | 9 | # generated using pymatgen
data_Sr3(SiPd2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29115538
_cell_length_b 6.20879584
_cell_length_c 9.07911577
_cell_angle_alpha 70.38522600
_cell_angle_beta 76.33054815
_cell_angle_gamma 69.78336502
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.011981 | null | null | -0 | 5,707.168284 | 64.122246 |
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1.93397253... | [
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38,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003746651> | SrSiPd4 | Pmma | Pd-Si-Sr | 12 | # generated using pymatgen
data_SrSiPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86794508
_cell_length_b 7.21095184
_cell_length_c 7.96676437
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.064987 | null | null | -0.00033 | 6,827.640378 | 108.526985 |
[
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0.4238... | [
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46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003661463> | Sr(Si2Pd3)2 | P-6m2 | Pd-Si-Sr | 11 | # generated using pymatgen
data_Sr(Si2Pd3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99318244
_cell_length_b 7.15544024
_cell_length_c 7.15544024
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0 | null | null | 0 | 6,539.62995 | 129.814789 |
[
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3.553878605573976,
3.9077856012917644,
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1.640086... | [
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] | [
38,
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14,
14,
14,
14,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003364306> | Sr2Si4Pd5 | Fmmm | Pd-Si-Sr | 11 | # generated using pymatgen
data_Sr2Si4Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84906193
_cell_length_b 5.96071741
_cell_length_c 7.62174117
_cell_angle_alpha 79.14870071
_cell_angle_beta 67.43638092
_cell_angle_gamma 60.61773514
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.05058 | null | null | -0.000361 | 5,971.659741 | 86.675247 |
[
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6.163394341209063,
2.7536278116631103,
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9.664812929717487... | [
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14,
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46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003345833> | Sr2Si5Pd3 | Ibam | Pd-Si-Sr | 20 | # generated using pymatgen
data_Sr2Si5Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99145197
_cell_length_b 8.47696897
_cell_length_c 8.47696897
_cell_angle_alpha 73.72671802
_cell_angle_beta 69.30483591
_cell_angle_gamma 69.30483591
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0 | null | null | -0.00021 | 5,071.803474 | 81.481232 |
[
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5.8147869958935... | [
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4.595247556444092,
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] | [
19,
19,
51,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-547792 | KSbO3 | R-3 | K-O-Sb | 10 | # generated using pymatgen
data_KSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47517023
_cell_length_b 5.47517023
_cell_length_c 6.97041273
_cell_angle_alpha 66.87467659
_cell_angle_beta 66.87467659
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 0 | 2.6808 | null | -0.000012 | 3,444.905282 | 63.690269 |
[
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4.1490324817951105,
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0,
1.2702703742041066,
2.834938291931635,
4.5886130290497364,
4.160994418700699,
5.45417116... | [
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2.540540748408213,
2.146132464446767,
5.903623344714821,
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6.67099528
] | [
38,
38,
14,
14,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003715835> | SrSiPd3 | Imma | Pd-Si-Sr | 10 | # generated using pymatgen
data_SrSiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82201603
_cell_length_b 6.67099528
_cell_length_c 6.67099528
_cell_angle_alpha 70.32719742
_cell_angle_beta 64.12763429
_cell_angle_gamma 64.12763429
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.018156 | null | null | -0.000172 | 6,540.807259 | 82.221634 |
[
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3.9240325386614843,
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3.01252841306328... | [
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38,
38,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002242554> | Sr2SiPd2 | C2/c | Pd-Si-Sr | 10 | # generated using pymatgen
data_Sr2SiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87314404
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_cell_length_c 8.06870740
_cell_angle_alpha 80.24269942
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.030693 | null | null | 0.000029 | 5,422.183002 | 57.229805 |
[
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64,
64,
81,
16
] | [
1,
1,
1
] | alex<agm001947430> | Gd2TlS | R-3m | Gd-S-Tl | 4 | # generated using pymatgen
data_Gd2TlS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90930268
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_cell_length_c 8.26561099
_cell_angle_alpha 76.32112269
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.042412 | null | null | 0.134642 | 4,239.066442 | 44.016811 |
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11.644831690222203... | [
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17,
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17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-555805 | AlSCl7 | Pc | Al-Cl-S | 18 | # generated using pymatgen
data_AlSCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53151156
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 2.4961 | null | null | 1,403.901094 | 1.444991 |
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13,
13,
16,
16,
17,
17
] | [
1,
1,
1
] | alex<agm002197525> | AlSCl | C2/m | Al-Cl-S | 6 | # generated using pymatgen
data_AlSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67721460
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_cell_length_c 7.46287549
_cell_angle_alpha 110.57084867
_cell_angle_beta 104.26264193
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 1,187.582926 | 6.594225 |
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7.00973353
] | [
13,
16,
17
] | [
1,
1,
1
] | alex<agm002046797> | AlSCl | Cm | Al-Cl-S | 3 | # generated using pymatgen
data_AlSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37462025
_cell_length_b 3.59829817
_cell_length_c 7.00973353
_cell_angle_alpha 78.81697434
_cell_angle_beta 76.07157494
_cell_angle_gamma 62.03585528
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.053334 | null | null | 0.000007 | 1,187.582926 | 14.679345 |
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13,
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13,
16,
16,
16,
16,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002252647> | AlSCl | P2_1/c | Al-Cl-S | 12 | # generated using pymatgen
data_AlSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54817960
_cell_length_b 6.66190983
_cell_length_c 7.42557393
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.42706350
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037366 | null | null | -0.000002 | 1,187.582926 | 14.909919 |
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13,
13,
16,
16,
17,
17
] | [
1,
1,
1
] | alex<agm002197528> | AlSCl | Pmmn | Al-Cl-S | 6 | # generated using pymatgen
data_AlSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40266477
_cell_length_b 4.88846200
_cell_length_c 8.35829539
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.038873 | null | null | -0 | 1,187.582926 | 19.7019 |
[
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0,
6.78129051
] | [
13,
16,
17
] | [
1,
1,
1
] | alex<agm002046819> | AlSCl | Cm | Al-Cl-S | 3 | # generated using pymatgen
data_AlSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37451025
_cell_length_b 3.59954436
_cell_length_c 6.78129051
_cell_angle_alpha 86.83679952
_cell_angle_beta 89.71945000
_cell_angle_gamma 62.04737709
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.053244 | null | null | 0.000007 | 1,187.582926 | 15.591914 |
[
4.048160431540054,
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0.24435118917208046,
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0.922072607047774,
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0,
7.07134053
] | [
13,
16,
17
] | [
1,
1,
1
] | alex<agm002046808> | AlSCl | R3m | Al-Cl-S | 3 | # generated using pymatgen
data_AlSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65565027
_cell_length_b 3.65565027
_cell_length_c 7.07134053
_cell_angle_alpha 75.19686437
_cell_angle_beta 75.39035998
_cell_angle_gamma 59.99999992
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.016304 | null | null | 0.000007 | 1,187.582926 | 22.387894 |
[
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7.724044379131387e-18,
0... | [
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19,
19,
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19,
19,
51,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002174260> | K5SbO5 | C2 | K-O-Sb | 11 | # generated using pymatgen
data_K5SbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63734305
_cell_length_b 6.49137142
_cell_length_c 7.17266039
_cell_angle_alpha 108.36340663
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | -0 | 4,686.037329 | 37.146023 |
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0,
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] | [
13,
13,
16,
16,
17,
17
] | [
1,
1,
1
] | alex<agm002046886> | AlSCl | Cm | Al-Cl-S | 6 | # generated using pymatgen
data_AlSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49911033
_cell_length_b 6.92092707
_cell_length_c 7.22238863
_cell_angle_alpha 114.21982133
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.64279153
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.040026 | null | null | 0 | 1,187.582926 | 9.294158 |
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12.13789... | [
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16,
16,
16,
16,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002197527> | AlSCl | Pnnm | Al-Cl-S | 12 | # generated using pymatgen
data_AlSCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67965809
_cell_length_b 5.36366601
_cell_length_c 17.42665483
_cell_angle_alpha 90.00000000
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.002215 | null | null | -0.000004 | 1,187.582926 | 12.29352 |
[
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] | [
37,
23,
9,
9,
9
] | [
1,
1,
1
] | mp-556424 | RbVF3 | Pm-3m | F-Rb-V | 5 | # generated using pymatgen
data_RbVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27479900
_cell_length_b 4.27479900
_cell_length_c 4.27479900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0 | 2.4491 | 64.80412 | 0.038398 | 3,989.052355 | 56.632946 |
[
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1.180901818229906... | [
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003063641> | RbVF3 | C2/c | F-Rb-V | 20 | # generated using pymatgen
data_RbVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71839583
_cell_length_b 8.10830621
_cell_length_c 8.10830621
_cell_angle_alpha 86.36591887
_cell_angle_beta 88.54981700
_cell_angle_gamma 88.54981700
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0.088118 | null | null | 0.032058 | 3,989.052355 | 38.28516 |
[
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... | [
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9,
9,
9,
9,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003063648> | RbVF3 | Fd-3m | F-Rb-V | 20 | # generated using pymatgen
data_RbVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91815726
_cell_length_b 7.91815726
_cell_length_c 7.91815726
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0.088889 | null | null | 0.034361 | 3,989.052355 | 43.552483 |
[
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3.16320807172079,
4.662296694178556,
2.465883208093062,
3.34... | [
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3.983705302027221e-16,
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0,
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] | [
37,
37,
23,
23,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003063633> | RbVF3 | Cmcm | F-Rb-V | 10 | # generated using pymatgen
data_RbVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24575046
_cell_length_b 6.50588448
_cell_length_c 6.68886921
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.50420819
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.082145 | null | null | 0.034231 | 3,989.052355 | 45.911339 |
[
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6.03810728897871... | [
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6.98097908
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23,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003063637> | RbVF3 | R-3 | F-Rb-V | 10 | # generated using pymatgen
data_RbVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90003667
_cell_length_b 5.90003667
_cell_length_c 6.98097908
_cell_angle_alpha 65.00245328
_cell_angle_beta 65.00245328
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0.07708 | null | null | 0.032653 | 3,989.052355 | 40.678719 |
[
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9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003063638> | RbVF3 | P2_1/c | F-Rb-V | 20 | # generated using pymatgen
data_RbVF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64484990
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_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0.074972 | null | null | 0.035975 | 3,989.052355 | 47.737988 |
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23,
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9,
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1,
1,
1
] | alex<agm002149042> | Rb2VF6 | P-3m1 | F-Rb-V | 9 | # generated using pymatgen
data_Rb2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90227940
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056865 | null | null | 0.00659 | 4,078.394755 | 25.866446 |
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23,
9,
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] | [
1,
1,
1
] | alex<agm002270388> | Rb3VF6 | C2/m | F-Rb-V | 10 | # generated using pymatgen
data_Rb3VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02950051
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_cell_angle_alpha 113.00609998
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.044589 | null | null | 0.009639 | 4,468.192062 | 19.309956 |
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] | [
1,
1,
1
] | alex<agm003659051> | K4SbO5 | I4 | K-O-Sb | 10 | # generated using pymatgen
data_K4SbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86673162
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.005171 | 4,411.594744 | 37.949017 |
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] | [
1,
1,
1
] | alex<agm002210789> | Rb3VF6 | P-1 | F-Rb-V | 10 | # generated using pymatgen
data_Rb3VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39824651
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.01016 | 4,468.192062 | 22.243988 |
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23,
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9,
9,
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9
] | [
1,
1,
1
] | alex<agm003770217> | RbVF6 | R-3m | F-Rb-V | 8 | # generated using pymatgen
data_RbVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56699460
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_cell_angle_alpha 62.55769061
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_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0.017914 | null | null | -0 | 3,422.501956 | 16.140038 |
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37,
23,
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9,
9,
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9,
9
] | [
1,
1,
1
] | alex<agm002270387> | RbVF6 | R-3m | F-Rb-V | 8 | # generated using pymatgen
data_RbVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44581383
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_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0.003922 | null | null | 0.000001 | 3,422.501956 | 16.500315 |
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37,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210787> | RbVF6 | R-3 | F-Rb-V | 8 | # generated using pymatgen
data_RbVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16861125
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_cell_angle_alpha 97.30153415
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_cell_angle_gamma 97.30153415
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0 | null | null | -0.000001 | 3,422.501956 | 13.166626 |
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9.578973317995523e-18... | [
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] | [
37,
37,
23,
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] | [
1,
1,
1
] | alex<agm001082060> | Rb2VF4 | I4/mmm | F-Rb-V | 7 | # generated using pymatgen
data_Rb2VF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26920828
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_cell_length_c 7.66225644
_cell_angle_alpha 106.17588358
_cell_angle_beta 106.17588358
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.023358 | 4,407.298411 | 33.244877 |
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9,
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] | [
1,
1,
1
] | alex<agm003351808> | Rb3V2F7 | I4/mmm | F-Rb-V | 12 | # generated using pymatgen
data_Rb3V2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27810296
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_cell_length_c 11.71614104
_cell_angle_alpha 100.51966808
_cell_angle_beta 100.51966808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | null | null | 0.028945 | 4,242.643916 | 39.775143 |
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9,
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] | [
1,
1,
1
] | alex<agm002210918> | RbV2F7 | Cmmm | F-Rb-V | 10 | # generated using pymatgen
data_RbV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05963816
_cell_length_b 6.19677997
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_cell_angle_alpha 118.14945904
_cell_angle_beta 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035726 | null | null | 0.0291 | 3,304.905668 | 66.505386 |
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5... | [
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] | [
1,
1,
1
] | alex<agm003741337> | RbVF4 | C2/c | F-Rb-V | 12 | # generated using pymatgen
data_RbVF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42782719
_cell_length_b 5.48480920
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_cell_angle_alpha 111.20824130
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | null | null | 0.020438 | 3,766.418778 | 29.582962 |
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8,
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8,
8,
8,
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8,
8
] | [
1,
1,
1
] | mp-555586 | LuPO4 | I4_1/a | Lu-O-P | 12 | # generated using pymatgen
data_LuPO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77948400
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_cell_angle_alpha 111.65535565
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.099755 | 5.7811 | null | 0.000041 | 2,713.073758 | 143.847473 |
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] | [
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] | [
20,
26,
26,
15,
15
] | [
1,
1,
1
] | mp-5597 | Ca(FeP)2 | I4/mmm | Ca-Fe-P | 5 | # generated using pymatgen
data_Ca(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83001600
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_cell_length_c 5.65959346
_cell_angle_alpha 109.77728864
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_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 0 | 88.757985 | 0.000129 | 2,491.233966 | 94.140182 |
[
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1.3337084999999995,... | [
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77,
77,
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7,
7,
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7
] | [
1,
1,
1
] | mp-1029741 | Sr3IrN3 | P6_3/m | Ir-N-Sr | 14 | # generated using pymatgen
data_Sr3IrN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33483400
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.041965 | 0 | 67.436352 | 0.002865 | 5,147.414358 | 68.547279 |
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20,
20,
26,
26,
15,
15
] | [
1,
1,
1
] | alex<agm003605651> | CaFeP | P4/nmm | Ca-Fe-P | 6 | # generated using pymatgen
data_CaFeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79101486
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 0.042095 | null | null | -0 | 2,334.70249 | 74.477203 |
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] | [
1,
1,
1
] | alex<agm005071586> | RbNaMoF6 | P-31c | F-Mo-Na-Rb | 18 | # generated using pymatgen
data_RbNaMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86844616
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_chemical_formula_structura... | 0 | null | null | 0.011341 | 3,780.825147 | 19.883274 |
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] | [
1,
1,
1
] | alex<agm004676906> | Rb3Na2MoF9 | P-3m1 | F-Mo-Na-Rb | 15 | # generated using pymatgen
data_Rb3Na2MoF9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29136332
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_chemical_formula_structur... | 0.062226 | null | null | 0.007472 | 4,086.308807 | 28.862999 |
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1,
1,
1
] | alex<agm004910678> | RbNa2MoF8 | P-1 | F-Mo-Na-Rb | 12 | # generated using pymatgen
data_RbNa2MoF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92688111
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_chemical_formula_structural... | 0.057905 | null | null | 0.004382 | 3,353.57066 | 19.112068 |
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55,
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19,
25,
9,
9,
9,
9,
9,
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] | [
1,
1,
1
] | mp-561461 | Cs2KMnF6 | Fm-3m | Cs-F-K-Mn | 10 | # generated using pymatgen
data_Cs2KMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51802687
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.044973 | 0 | null | 0.020429 | 4,529.499104 | 30.74457 |
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55,
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19,
25,
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9,
9,
9,
9
] | [
1,
1,
1
] | mp-560861 | Cs2KMnF6 | I4/mmm | Cs-F-K-Mn | 10 | # generated using pymatgen
data_Cs2KMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42209600
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_chemical_formula_structura... | 0 | 1.7435 | null | 0.02065 | 4,529.499104 | 32.572178 |
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] | [
1,
1,
1
] | alex<agm004705531> | Cs4KMn3F12 | Im-3m | Cs-F-K-Mn | 20 | # generated using pymatgen
data_Cs4KMn3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79728901
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_chemical_formula_struct... | 0.027676 | null | null | 0.038389 | 4,265.501794 | 40.905941 |
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] | [
1,
1,
1
] | mp-555219 | CuWO3F2 | P2_1/m | Cu-F-O-W | 14 | # generated using pymatgen
data_CuWO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78864835
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_chemical_formula_structural ... | 0.009558 | 0 | null | null | 2,900.061164 | 53.391521 |
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] | [
1,
1,
1
] | mp-561310 | NaLiCO3 | P-62m | C-Li-Na-O | 18 | # generated using pymatgen
data_NaLiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39979496
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_chemical_formula_structural ... | 0.009509 | 4.3134 | null | 0.000008 | 785.543634 | 45.168777 |
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8,
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8
] | [
1,
1,
1
] | mp-557375 | NaLiCO3 | P-6 | C-Li-Na-O | 18 | # generated using pymatgen
data_NaLiCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33868019
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_cell_angle_alpha 120.00000000
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_chemical_formula_structural ... | 0 | 4.4204 | null | 0.000009 | 785.543634 | 47.817791 |
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38,
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77,
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7
] | [
1,
1,
1
] | alex<agm002292116> | SrIrN | P4_2/mmc | Ir-N-Sr | 6 | # generated using pymatgen
data_SrIrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78264077
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0 | null | null | -0 | 6,871.129277 | 84.236565 |
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6,
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8,
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8,
8,
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8
] | [
1,
1,
1
] | alex<agm004571364> | Na2Li(CO3)2 | C2/m | C-Li-Na-O | 11 | # generated using pymatgen
data_Na2Li(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05705510
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_chemical_formula_struct... | 0.024167 | null | null | 0.008226 | 648.502063 | 58.715523 |
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6,
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8,
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8,
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] | [
1,
1,
1
] | alex<agm004664260> | Na3Li(CO3)2 | P-3m1 | C-Li-Na-O | 12 | # generated using pymatgen
data_Na3Li(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16442815
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_cell_angle_alpha 90.00000000
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_chemical_formula_structu... | 0.042304 | null | null | -0 | 631.07716 | 50.532368 |
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] | [
1,
1,
1
] | alex<agm004575028> | NaLi2(CO3)2 | P-1 | C-Li-Na-O | 11 | # generated using pymatgen
data_NaLi2(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94995251
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_chemical_formula_structur... | 0.018891 | null | null | 0.007771 | 827.385691 | 45.451794 |
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16
] | [
1,
1,
1
] | mp-557437 | KBi(PS3)2 | P2_1 | Bi-K-P-S | 20 | # generated using pymatgen
data_KBi(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73193201
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_chemical_formula_structura... | 0 | 2.2272 | null | null | 4,067.767788 | 12.866979 |
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1,
1
] | mp-555683 | DyMoClO4 | C2/m | Cl-Dy-Mo-O | 14 | # generated using pymatgen
data_DyMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32551269
_cell_length_b 6.32551269
_cell_length_c 6.92707238
_cell_angle_alpha 76.00379041
_cell_angle_beta 76.00379041
_cell_angle_gamma 70.81385956
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074304 | 2.7283 | null | -0.000001 | 3,066.328928 | 34.959831 |
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8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-556640 | CuBi(WO4)2 | P1 | Bi-Cu-O-W | 12 | # generated using pymatgen
data_CuBi(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14835400
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_cell_length_c 6.23470289
_cell_angle_alpha 108.80062944
_cell_angle_beta 91.71055258
_cell_angle_gamma 113.44919672
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.042344 | 1.2814 | null | -0.000001 | 3,897.704717 | 85.962021 |
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83,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-615173 | CuBi(WO4)2 | P-1 | Bi-Cu-O-W | 12 | # generated using pymatgen
data_CuBi(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16181135
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_cell_angle_alpha 108.64032758
_cell_angle_beta 91.89634246
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_symmetry_Int_Tables_number 1
_chemical_formula_structu... | 0.042338 | 1.3225 | null | null | 3,897.704717 | 85.892586 |
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33,
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16,
16,
16,
16,
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35,
35
] | [
1,
1,
1
] | mp-555074 | Hg3AsS4Br | P6_3mc | As-Br-Hg-S | 18 | # generated using pymatgen
data_Hg3AsS4Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58720974
_cell_length_b 7.58720974
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_cell_angle_alpha 90.00000000
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_chemical_formula_structur... | 0.001708 | 1.8055 | null | 0.000002 | 3,214.955073 | 10.828441 |
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80,
80,
33,
33,
16,
16,
16,
16,
35,
35
] | [
1,
1,
1
] | alex<agm005010339> | HgAsS2Br | P2_1/m | As-Br-Hg-S | 10 | # generated using pymatgen
data_HgAsS2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18717602
_cell_length_b 6.87451824
_cell_length_c 8.63304967
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_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.043611 | null | null | -0.000083 | 3,663.446834 | 14.631221 |
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-559868 | NaLa(CO3)2 | Pmc2_1 | C-La-Na-O | 20 | # generated using pymatgen
data_NaLa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21558000
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_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 3.8585 | null | 0.000004 | 1,781.08378 | 54.111382 |
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
22
] | [
1,
1,
1
] | mp-1026778 | CeMg14Ti | Amm2 | Ce-Mg-Ti | 16 | # generated using pymatgen
data_CeMg14Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22633113
_cell_length_b 6.52092103
_cell_length_c 10.42540985
_cell_angle_alpha 90.00000000
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_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0.09183 | 0 | null | 0.000715 | 1,289.309857 | 38.403904 |
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8,
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8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004945103> | NaLa(CO3)2 | C2/c | C-La-Na-O | 20 | # generated using pymatgen
data_NaLa(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52102646
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_cell_length_c 7.29184269
_cell_angle_alpha 99.85248822
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_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.034858 | null | null | 0.000082 | 1,781.08378 | 39.076626 |
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004707808> | Na3La(CO3)4 | R32 | C-La-Na-O | 20 | # generated using pymatgen
data_Na3La(CO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58942721
_cell_length_b 6.58942721
_cell_length_c 6.58942721
_cell_angle_alpha 100.68685480
_cell_angle_beta 100.68685480
_cell_angle_gamma 100.68685480
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | 0.035282 | null | null | 0.00747 | 1,306.309119 | 39.43541 |
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40,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-556139 | BaZr(PO4)2 | C2/m | Ba-O-P-Zr | 12 | # generated using pymatgen
data_BaZr(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11461808
_cell_length_b 5.11461808
_cell_length_c 8.01650674
_cell_angle_alpha 87.23094614
_cell_angle_beta 87.23094614
_cell_angle_gamma 63.51561826
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | 0 | 4.1588 | null | -0.000007 | 2,229.33922 | 53.568924 |
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40,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-560620 | BaZr(PO4)2 | P-3m1 | Ba-O-P-Zr | 12 | # generated using pymatgen
data_BaZr(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33619934
_cell_length_b 5.33619934
_cell_length_c 7.70731400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.006724 | 3.8199 | null | -0.000005 | 2,229.33922 | 54.820992 |
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40,
15,
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8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004880019> | BaZr(PO4)2 | P-3 | Ba-O-P-Zr | 12 | # generated using pymatgen
data_BaZr(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26469717
_cell_length_b 5.26469717
_cell_length_c 7.74886736
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.007027 | null | null | 0 | 2,229.33922 | 49.211914 |
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37,
29,
14,
14,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-557618 | Rb4CuSi2O7 | P-1 | Cu-O-Rb-Si | 14 | # generated using pymatgen
data_Rb4CuSi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37319556
_cell_length_b 7.21984356
_cell_length_c 7.29564571
_cell_angle_alpha 114.54805955
_cell_angle_beta 100.23258755
_cell_angle_gamma 108.12025477
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | 0 | 0.7041 | null | 0.003695 | 3,937.897675 | 28.587296 |
[
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3.1123384999999995,
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] | [
55,
55,
48,
48,
79,
79,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-560558 | CsCdAuS2 | Cmme | Au-Cd-Cs-S | 10 | # generated using pymatgen
data_CsCdAuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22467700
_cell_length_b 6.83984600
_cell_length_c 7.87829104
_cell_angle_alpha 115.72769105
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.003704 | 2.0699 | null | -0.000003 | 2,378.816363 | 17.604824 |
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4.145187571403642,
3.7399384... | [
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29,
6,
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8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | mp-555901 | KCuCO3F | Pmc2_1 | C-Cu-F-K-O | 14 | # generated using pymatgen
data_KCuCO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02828619
_cell_length_b 5.25361429
_cell_length_c 9.03660224
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0 | 0 | null | null | 2,396.504116 | 37.144382 |
[
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1.172448... | [
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] | [
56,
56,
6,
6,
16,
16,
7,
7,
17,
17
] | [
1,
1,
1
] | mp-556856 | BaCSNCl | P2_1/m | Ba-C-Cl-N-S | 10 | # generated using pymatgen
data_BaCSNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68979500
_cell_length_b 5.91308600
_cell_length_c 8.90497720
_cell_angle_alpha 98.71094733
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.088694 | 4.1666 | null | null | 1,793.732111 | 30.091303 |
[
0,
0,
0,
2.955776465270097,
2.033520215451208,
4.945419788488495,
3.8606695418303176,
1.5533206847341283,
6.562366168910124,
1.8470321083581724,
0.48019953071708027,
5.093133924244247,
1.6817395129867525,
3.0502803231768123,
5.948897438066867,
2.0508833887098765,
2.5137197461682876,
... | [
4.354801227540425,
0,
2.3249957584884955,
1.556751702999769,
4.067040430902416,
2.3249957584884955,
0,
0,
5.24084806
] | [
28,
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-561428 | NiF3 | R-3c | F-Ni | 8 | # generated using pymatgen
data_NiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93658779
_cell_length_b 4.93658779
_cell_length_c 5.24084806
_cell_angle_alpha 61.90257541
_cell_angle_beta 61.90257541
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | 0 | 0 | 43.64864 | 0.064691 | 1,500 | 46.218159 |
[
0.9914750437347262,
1.0313369979188032,
4.995161927470305,
1.9293607925683893,
2.0069301278483795,
1.7413931561278662,
0.006482106354022204,
0.006742717478964933,
0.032657575270334555
] | [
3.047375696895836,
0,
-0.6048646666058399,
-0.12005781398563403,
3.0450098127960494,
-0.604864666033925,
0,
0,
7.9789417702859575
] | [
58,
12,
40
] | [
1,
1,
1
] | alex<agm001841375> | CeMgZr | I4mm | Ce-Mg-Zr | 3 | # generated using pymatgen
data_CeMgZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10682473
_cell_length_b 3.10682473
_cell_length_c 7.97894177
_cell_angle_alpha 101.22655766
_cell_angle_beta 101.22655766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.071858 | null | null | 0.001024 | 2,674.390268 | 62.844616 |
[
0,
0,
0,
0,
0,
1.890545235,
1.890545235,
0,
1.1576250853430154e-16,
-1.1576250853430154e-16,
1.890545235,
1.1576250853430154e-16
] | [
3.78109047,
0,
2.315250170686031e-16,
-2.315250170686031e-16,
3.78109047,
2.315250170686031e-16,
0,
0,
3.78109047
] | [
28,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002389082> | NiF3 | Pm-3m | F-Ni | 4 | # generated using pymatgen
data_NiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78109047
_cell_length_b 3.78109047
_cell_length_c 3.78109047
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni... | 0.058041 | null | null | 0.018491 | 1,500 | 100.456306 |
[
0,
0,
0,
-0.01257863689638827,
1.5654342709229063,
4.227324180192661,
1.6428442993118528,
0.969724670730039,
0.6045900669998596,
2.3771427632035946,
1.286995585667328,
2.4237490105049524,
0.25114627104876847,
4.3205680267843665,
3.057130210070067,
1.9065692072570093,
3.72485842659149... | [
3.0607444215860915,
0,
-0.4406832366417632,
-1.1667538512254705,
5.290292697514405,
-1.5453295162883107,
0,
0,
5.64773303
] | [
28,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002270086> | NiF6 | P-1 | F-Ni | 7 | # generated using pymatgen
data_NiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09230628
_cell_length_b 5.63352063
_cell_length_c 5.64773303
_cell_angle_alpha 105.92088274
_cell_angle_beta 98.19309035
_cell_angle_gamma 99.54972727
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 0 | null | null | 0.021905 | 1,500 | 17.974529 |
[
4.018238559908456,
0.9593486045154108,
5.761554357692074,
3.437939496150658,
4.107203039218771,
3.686576194852561,
-0.19535580026721902,
6.4211144502291955,
-0.6985347330379454,
0.38494326349057945,
3.273260015525836,
1.3764434298015684,
0.6568193198143718,
6.5766745365637025,
2.34859183... | [
4.464671625235764,
0,
-1.2486130791664483,
-0.6417888655945261,
7.380463054744606,
-2.2948474474774865,
0,
0,
8.606480151298063
] | [
70,
70,
70,
70,
25,
25,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-567248 | Yb4Mn2Sn5 | C2/m | Mn-Sn-Yb | 11 | # generated using pymatgen
data_Yb4Mn2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63598181
_cell_length_b 7.75560782
_cell_length_c 8.60648015
_cell_angle_alpha 107.21122772
_cell_angle_beta 105.62445441
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | 0.078308 | 0 | null | null | 2,359.691735 | 41.806698 |
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