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{
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"structure_string": "Li4 As12 H8 O36\n1.0\n8.815432 0.000000 0.000000\n0.000000 9.839734 0.000000\n0.000000 4.978672 9.021709\nLi As H O\n4 12 8 36\ndirect\n0.894112 0.875184 0.508177 Li\n0.605888 0.875184 0.008177 Li\n0.105888 0.124816 0.491823 Li\n0.394112 0.124816 0.991823 Li\n0.817071 0.570020 0.255899 As\n0.682929 0.570020 0.755899 As\n0.182929 0.429980 0.744101 As\n0.317071 0.429980 0.244101 As\n0.237488 0.903653 0.358839 As\n0.262512 0.903653 0.858839 As\n0.762512 0.096347 0.641161 As\n0.737488 0.096347 0.141161 As\n0.119913 0.578569 0.406449 As\n0.380087 0.578569 0.906449 As\n0.880087 0.421431 0.593551 As\n0.619913 0.421431 0.093551 As\n0.417904 0.761710 0.531271 H\n0.082096 0.761710 0.031271 H\n0.582096 0.238290 0.468729 H\n0.917904 0.238290 0.968729 H\n0.264404 0.160007 0.213323 H\n0.235596 0.160007 0.713323 H\n0.735596 0.839993 0.786677 H\n0.764404 0.839993 0.286677 H\n0.723526 0.737765 0.194503 O\n0.776474 0.737765 0.694503 O\n0.276474 0.262235 0.805497 O\n0.223526 0.262235 0.305497 O\n0.797709 0.479649 0.146925 O\n0.702291 0.479649 0.646925 O\n0.202291 0.520351 0.853075 O\n0.297709 0.520351 0.353075 O\n0.770666 0.422686 0.435439 O\n0.729334 0.422686 0.935439 O\n0.229334 0.577314 0.564561 O\n0.270666 0.577314 0.064561 O\n0.017239 0.592030 0.238933 O\n0.482761 0.592030 0.738933 O\n0.982761 0.407970 0.761067 O\n0.517239 0.407970 0.261067 O\n0.114199 0.933312 0.465353 O\n0.385801 0.933312 0.965353 O\n0.885801 0.066688 0.534647 O\n0.614199 0.066688 0.034647 O\n0.421609 0.849925 0.429893 O\n0.078391 0.849925 0.929893 O\n0.578391 0.150075 0.570107 O\n0.921609 0.150075 0.070107 O\n0.278110 0.071188 0.190878 O\n0.221890 0.071188 0.690878 O\n0.721890 0.928812 0.809122 O\n0.778110 0.928812 0.309122 O\n0.168932 0.784628 0.288508 O\n0.331068 0.784628 0.788508 O\n0.831068 0.215372 0.711492 O\n0.668932 0.215372 0.211492 O\n0.940005 0.625269 0.472340 O\n0.559995 0.625269 0.972340 O\n0.059995 0.374731 0.527660 O\n0.440005 0.374731 0.027660 O\n",
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{
"id": "mp-568342",
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"structure_string": "Tb2 Cl2\n1.0\n9.645553 -1.879211 0.000000\n9.645553 1.879211 0.000000\n9.279433 0.000000 3.234232\nTb Cl\n2 2\ndirect\n0.117742 0.117742 0.117742 Tb\n0.882258 0.882258 0.882258 Tb\n0.609799 0.609799 0.609799 Cl\n0.390201 0.390201 0.390201 Cl\n",
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{
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"structure_string": "Sb4 Xe2 F26\n1.0\n8.080933 0.000000 0.000000\n-2.361022 8.530326 0.000000\n-2.299165 -3.113381 8.407780\nSb Xe F\n4 2 26\ndirect\n0.677185 0.453278 0.289137 Sb\n0.322815 0.546722 0.710863 Sb\n0.829390 0.037994 0.215596 Sb\n0.170610 0.962006 0.784404 Sb\n0.244616 0.755202 0.249678 Xe\n0.755384 0.244798 0.750322 Xe\n0.149887 0.501643 0.160590 F\n0.850113 0.498357 0.839410 F\n0.341303 0.008817 0.339174 F\n0.658697 0.991183 0.660826 F\n0.929771 0.592058 0.383280 F\n0.070229 0.407942 0.616720 F\n0.440149 0.287865 0.190339 F\n0.559851 0.712135 0.809661 F\n0.677445 0.434825 0.489886 F\n0.322555 0.565175 0.510114 F\n0.695799 0.439500 0.084941 F\n0.304201 0.560500 0.915059 F\n0.594324 0.636886 0.313003 F\n0.405676 0.363114 0.686997 F\n0.781708 0.260406 0.268042 F\n0.218292 0.739594 0.731958 F\n0.873357 0.832213 0.167277 F\n0.126643 0.167787 0.832723 F\n0.817629 0.045228 0.420415 F\n0.182371 0.954772 0.579585 F\n0.832125 0.068433 0.019709 F\n0.167875 0.931567 0.980291 F\n0.570353 0.930815 0.130143 F\n0.429647 0.069185 0.869857 F\n0.083780 0.166130 0.310129 F\n0.916220 0.833870 0.689871 F\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:53.293158Z",
"structure_string": "Li1 Y1 Mo3 O8\n1.0\n3.140778 -5.439987 0.000000\n3.140778 5.439987 0.000000\n0.000000 0.000000 4.962656\nLi Y Mo O\n1 1 3 8\ndirect\n0.000000 0.000000 0.683695 Li\n0.666667 0.333333 0.748008 Y\n0.169350 0.338700 0.247554 Mo\n0.661300 0.830650 0.247554 Mo\n0.169350 0.830650 0.247554 Mo\n0.000000 0.000000 0.040627 O\n0.007975 0.503987 0.041725 O\n0.496013 0.992025 0.041725 O\n0.496013 0.503987 0.041725 O\n0.333333 0.666667 0.464725 O\n0.305069 0.152534 0.482370 O\n0.847466 0.694931 0.482370 O\n0.847466 0.152534 0.482370 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Y",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O-Y",
"density": 5.010176600827968,
"density_atomic": 0.07665916468300218,
"volume": 169.58181130406342,
"volume_molar": 7.855734907760224,
"formula_full": "Li1 Y1 Mo3 O8",
"formula_reduced": "LiYMo3O8",
"formula_anonymous": "ABC3D8",
"energy": -111.45881763,
"energy_per_atom": -8.573755202307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.35681763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.642000Z",
"spacegroup": 156
},
{
"id": "mp-622195",
"created_at": "2022-09-04T14:42:29.566855Z",
"structure_string": "Cs4 S4 O12 F4\n1.0\n8.283600 0.000000 0.000000\n0.000000 7.908223 0.000000\n0.000000 3.361173 7.493456\nCs S O F\n4 4 12 4\ndirect\n0.620905 0.276372 0.718269 Cs\n0.120905 0.723628 0.781731 Cs\n0.879095 0.276372 0.218269 Cs\n0.379095 0.723628 0.281731 Cs\n0.616863 0.742160 0.786509 S\n0.383137 0.257840 0.213491 S\n0.883137 0.742160 0.286509 S\n0.116863 0.257840 0.713491 S\n0.446573 0.173752 0.099285 O\n0.946573 0.826248 0.400715 O\n0.255680 0.393871 0.138951 O\n0.744320 0.606129 0.861049 O\n0.502612 0.306009 0.317711 O\n0.497388 0.693991 0.682289 O\n0.002612 0.693991 0.182289 O\n0.553427 0.826248 0.900715 O\n0.053427 0.173752 0.599285 O\n0.755680 0.606129 0.361049 O\n0.244320 0.393871 0.638951 O\n0.997388 0.306009 0.817711 O\n0.785706 0.918538 0.134424 F\n0.285706 0.081462 0.365576 F\n0.714294 0.918538 0.634424 F\n0.214294 0.081462 0.865576 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"S",
"O",
"F"
],
"chemical_system": "Cs-F-O-S",
"density": 3.1387390421830235,
"density_atomic": 0.04889124014438337,
"volume": 490.8854823302559,
"volume_molar": 12.317422798472059,
"formula_full": "Cs4 S4 O12 F4",
"formula_reduced": "CsSO3F",
"formula_anonymous": "ABCD3",
"energy": -141.45830851000002,
"energy_per_atom": -5.894096187916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.36630851,
"band_gap": 5.164499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.82e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.487000Z",
"spacegroup": 14
}
]
}