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{
"id": "mp-1026742",
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{
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{
"id": "mp-28108",
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"structure_string": "Na16 Sn4 Te16\n1.0\n8.746528 0.000000 0.000000\n0.000000 8.891465 0.000000\n0.000000 0.000000 15.410197\nNa Sn Te\n16 4 16\ndirect\n0.985590 0.960121 0.583871 Na\n0.485590 0.539879 0.416129 Na\n0.014410 0.460121 0.916129 Na\n0.514410 0.039879 0.083871 Na\n0.624729 0.768606 0.633457 Na\n0.124729 0.731394 0.366543 Na\n0.375271 0.268606 0.866543 Na\n0.875271 0.231394 0.133457 Na\n0.667242 0.630747 0.133575 Na\n0.167242 0.869253 0.866425 Na\n0.332758 0.130747 0.366425 Na\n0.832758 0.369253 0.633575 Na\n0.880757 0.356886 0.371440 Na\n0.380757 0.143114 0.628560 Na\n0.119243 0.856886 0.128560 Na\n0.619243 0.643114 0.871440 Na\n0.778964 0.069207 0.873372 Sn\n0.278964 0.430793 0.126628 Sn\n0.221036 0.569207 0.626628 Sn\n0.721036 0.930793 0.373372 Sn\n0.812945 0.680226 0.469226 Te\n0.312945 0.819774 0.530774 Te\n0.187055 0.180226 0.030774 Te\n0.687055 0.319774 0.969226 Te\n0.484913 0.848080 0.261652 Te\n0.984913 0.651920 0.738348 Te\n0.515087 0.348080 0.238348 Te\n0.015087 0.151920 0.761652 Te\n0.645141 0.162425 0.488468 Te\n0.145141 0.337575 0.511532 Te\n0.354859 0.662425 0.011532 Te\n0.854859 0.837575 0.988468 Te\n0.984647 0.039107 0.291064 Te\n0.484647 0.460893 0.708936 Te\n0.015353 0.539107 0.208936 Te\n0.515353 0.960893 0.791064 Te\n",
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{
"id": "mp-864611",
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"structure_string": "Nd2 Ir1 Rh1\n1.0\n0.000000 3.546783 3.546783\n3.546783 0.000000 3.546783\n3.546783 3.546783 0.000000\nNd Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-861934",
"created_at": "2022-09-04T14:42:22.115238Z",
"structure_string": "Ho1 Al1 Ag2\n1.0\n0.000000 3.412479 3.412479\n3.412479 0.000000 3.412479\n3.412479 3.412479 0.000000\nHo Al Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"updated_at": "2021-11-28T01:35:43.385000Z",
"spacegroup": 225
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{
"id": "mp-560259",
"created_at": "2022-09-04T14:42:23.642442Z",
"structure_string": "Na2 V2 Cd2 O8\n1.0\n3.108298 -4.757530 0.000000\n3.108298 4.757530 0.000000\n0.000000 0.000000 6.874773\nNa V Cd O\n2 2 2 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.860159 0.139841 0.250000 V\n0.139841 0.860159 0.750000 V\n0.175448 0.824552 0.250000 Cd\n0.824552 0.175448 0.750000 Cd\n0.805282 0.746715 0.750000 O\n0.253285 0.194718 0.750000 O\n0.248707 0.751293 0.955739 O\n0.248707 0.751293 0.544261 O\n0.751293 0.248707 0.044261 O\n0.751293 0.248707 0.455739 O\n0.194718 0.253285 0.250000 O\n0.746715 0.805282 0.250000 O\n",
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{
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"structure_string": "Li20 Ge2 P4 S24\n1.0\n8.787646 0.000000 0.000000\n0.000000 8.787646 0.000000\n0.000000 0.000000 12.657546\nLi Ge P S\n20 2 4 24\ndirect\n0.228698 0.272950 0.294563 Li\n0.771302 0.727050 0.294563 Li\n0.272950 0.771302 0.794563 Li\n0.727050 0.228698 0.794563 Li\n0.228698 0.727050 0.294563 Li\n0.771302 0.272950 0.294563 Li\n0.272950 0.228698 0.794563 Li\n0.727050 0.771302 0.794563 Li\n0.000000 0.000000 0.939730 Li\n0.000000 0.000000 0.439730 Li\n0.500000 0.500000 0.548020 Li\n0.500000 0.500000 0.048020 Li\n0.256318 0.724772 0.036663 Li\n0.743682 0.275228 0.036663 Li\n0.275228 0.256318 0.536663 Li\n0.724772 0.743682 0.536663 Li\n0.275228 0.743682 0.536663 Li\n0.724772 0.256318 0.536663 Li\n0.256318 0.275228 0.036663 Li\n0.743682 0.724772 0.036663 Li\n0.500000 0.500000 0.801028 Ge\n0.500000 0.500000 0.301028 Ge\n0.000000 0.000000 0.686051 P\n0.000000 0.000000 0.186051 P\n0.000000 0.500000 0.504073 P\n0.500000 0.000000 0.004073 P\n0.000000 0.694431 0.412071 S\n0.000000 0.305569 0.412071 S\n0.305569 0.000000 0.912071 S\n0.694431 0.000000 0.912071 S\n0.500000 0.189848 0.097057 S\n0.500000 0.810152 0.097057 S\n0.189848 0.500000 0.597057 S\n0.810152 0.500000 0.597057 S\n0.000000 0.804708 0.094096 S\n0.000000 0.195292 0.094096 S\n0.195292 0.000000 0.594096 S\n0.804708 0.000000 0.594096 S\n0.500000 0.290002 0.403242 S\n0.500000 0.709998 0.403242 S\n0.290002 0.500000 0.903242 S\n0.709998 0.500000 0.903242 S\n0.000000 0.191950 0.777069 S\n0.000000 0.808050 0.777069 S\n0.808050 0.000000 0.277069 S\n0.191950 0.000000 0.277069 S\n0.500000 0.707378 0.698166 S\n0.500000 0.292622 0.698166 S\n0.707378 0.500000 0.198166 S\n0.292622 0.500000 0.198166 S\n",
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{
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{
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{
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"structure_string": "Ba8 Na2 Al4 B16 Cl6 O36\n1.0\n12.226555 0.000000 0.000000\n0.000000 12.226555 0.000000\n0.000000 0.000000 6.921825\nBa Na Al B Cl O\n8 2 4 16 6 36\ndirect\n0.482940 0.777909 0.721313 Ba\n0.517060 0.222091 0.721313 Ba\n0.017060 0.277909 0.221313 Ba\n0.982940 0.722091 0.221313 Ba\n0.222091 0.517060 0.721313 Ba\n0.777909 0.482940 0.721313 Ba\n0.277909 0.017060 0.221313 Ba\n0.722091 0.982940 0.221313 Ba\n0.500000 0.500000 0.393895 Na\n0.000000 0.000000 0.893895 Na\n0.797455 0.797455 0.713643 Al\n0.202545 0.202545 0.713643 Al\n0.702545 0.297455 0.213643 Al\n0.297455 0.702545 0.213643 Al\n0.732930 0.732930 0.086659 B\n0.267070 0.267070 0.086659 B\n0.767070 0.232930 0.586659 B\n0.232930 0.767070 0.586659 B\n0.684437 0.684437 0.417852 B\n0.315563 0.315563 0.417852 B\n0.815563 0.184437 0.917852 B\n0.184437 0.815563 0.917852 B\n0.034300 0.766461 0.682311 B\n0.965700 0.233539 0.682311 B\n0.465700 0.266461 0.182311 B\n0.534300 0.733539 0.182311 B\n0.233539 0.965700 0.682311 B\n0.766461 0.034300 0.682311 B\n0.266461 0.465700 0.182311 B\n0.733539 0.534300 0.182311 B\n0.500000 0.500000 0.781185 Cl\n0.000000 0.000000 0.281185 Cl\n0.500000 0.000000 0.948928 Cl\n0.000000 0.500000 0.448928 Cl\n0.000000 0.500000 0.948928 Cl\n0.500000 0.000000 0.448928 Cl\n0.614287 0.756467 0.046594 O\n0.385713 0.243533 0.046594 O\n0.885713 0.256467 0.546594 O\n0.114287 0.743533 0.546594 O\n0.243533 0.385713 0.046594 O\n0.756467 0.614287 0.046594 O\n0.256467 0.885713 0.546594 O\n0.743533 0.114287 0.546594 O\n0.563525 0.701972 0.368671 O\n0.436475 0.298028 0.368671 O\n0.936475 0.201972 0.868671 O\n0.063525 0.798028 0.868671 O\n0.298028 0.436475 0.368671 O\n0.701972 0.563525 0.368671 O\n0.201972 0.936475 0.868671 O\n0.798028 0.063525 0.868671 O\n0.801841 0.801841 0.969987 O\n0.198159 0.198159 0.969987 O\n0.698159 0.301841 0.469987 O\n0.301841 0.698159 0.469987 O\n0.701623 0.701623 0.621500 O\n0.298377 0.298377 0.621500 O\n0.798377 0.201623 0.121500 O\n0.201623 0.798377 0.121500 O\n0.753679 0.753679 0.294581 O\n0.246321 0.246321 0.294581 O\n0.746321 0.253679 0.794581 O\n0.253679 0.746321 0.794581 O\n0.928213 0.760998 0.624425 O\n0.071787 0.239002 0.624425 O\n0.571787 0.260998 0.124425 O\n0.428213 0.739002 0.124425 O\n0.239002 0.071787 0.624425 O\n0.760998 0.928213 0.624425 O\n0.260998 0.571787 0.124425 O\n0.739002 0.428213 0.124425 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
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],
"chemical_system": "Al-B-Ba-Cl-Na-O",
"density": 3.5533334032146042,
"density_atomic": 0.06958308342387835,
"volume": 1034.7342551838146,
"volume_molar": 8.654604630431516,
"formula_full": "Ba8 Na2 Al4 B16 Cl6 O36",
"formula_reduced": "Ba4NaAl2B8(ClO6)3",
"formula_anonymous": "AB2C3D4E8F18",
"energy": -550.9866991700001,
"energy_per_atom": -7.652593044027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.57069917,
"band_gap": 4.7156,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.247000Z",
"spacegroup": 102
},
{
"id": "mp-979073",
"created_at": "2022-09-04T14:42:25.142048Z",
"structure_string": "Tm1 Mg2 Sc1\n1.0\n0.000000 3.673985 3.673985\n3.673985 0.000000 3.673985\n3.673985 3.673985 0.000000\nTm Mg Sc\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Sc\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-Sc-Tm",
"density": 4.3947732745720405,
"density_atomic": 0.04032903767855013,
"volume": 99.1841172081199,
"volume_molar": 14.932517874590907,
"formula_full": "Tm1 Mg2 Sc1",
"formula_reduced": "TmMg2Sc",
"formula_anonymous": "ABC2",
"energy": -14.16644347,
"energy_per_atom": -3.5416108675,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -14.16644347,
"band_gap": 0.0,
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"total_magnetization": 0.0063357,
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"updated_at": "2021-11-28T01:35:47.268000Z",
"spacegroup": 225
}
]
}