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{
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{
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{
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{
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"structure_string": "Sb8 Te12 Mo4 C16 O16 F48\n1.0\n8.585744 0.000000 0.000000\n0.000000 14.866453 0.000000\n0.000000 0.000000 15.603405\nSb Te Mo C O F\n8 12 4 16 16 48\ndirect\n0.750000 0.443568 0.344366 Sb\n0.750000 0.056432 0.844366 Sb\n0.250000 0.943568 0.155634 Sb\n0.750000 0.746677 0.537902 Sb\n0.750000 0.753323 0.037902 Sb\n0.250000 0.556432 0.655634 Sb\n0.250000 0.246677 0.962098 Sb\n0.250000 0.253323 0.462098 Sb\n0.750000 0.445011 0.628657 Te\n0.088676 0.688431 0.284808 Te\n0.411324 0.811569 0.784808 Te\n0.588676 0.311569 0.715192 Te\n0.750000 0.054989 0.128657 Te\n0.411324 0.688431 0.284808 Te\n0.911324 0.311569 0.715192 Te\n0.911324 0.188431 0.215192 Te\n0.088676 0.811569 0.784808 Te\n0.250000 0.945011 0.871343 Te\n0.250000 0.554989 0.371343 Te\n0.588676 0.188431 0.215192 Te\n0.750000 0.445156 0.813144 Mo\n0.250000 0.945156 0.686856 Mo\n0.250000 0.554844 0.186856 Mo\n0.750000 0.054844 0.313144 Mo\n0.546945 0.014025 0.369436 C\n0.453055 0.514025 0.130564 C\n0.250000 0.081172 0.701612 C\n0.250000 0.621754 0.070049 C\n0.750000 0.581172 0.798388 C\n0.750000 0.918828 0.298388 C\n0.046945 0.514025 0.130564 C\n0.250000 0.418828 0.201612 C\n0.546945 0.485975 0.869436 C\n0.953055 0.014025 0.369436 C\n0.453055 0.985975 0.630564 C\n0.046945 0.985975 0.630564 C\n0.750000 0.121754 0.429951 C\n0.250000 0.878246 0.570049 C\n0.953055 0.485975 0.869436 C\n0.750000 0.378246 0.929951 C\n0.435285 0.508765 0.904164 O\n0.250000 0.843326 0.504311 O\n0.750000 0.156674 0.495689 O\n0.935285 0.491235 0.095836 O\n0.935285 0.008765 0.595836 O\n0.564715 0.491235 0.095836 O\n0.750000 0.658516 0.791284 O\n0.250000 0.158516 0.708716 O\n0.750000 0.343326 0.995689 O\n0.435285 0.991235 0.404164 O\n0.064715 0.508765 0.904164 O\n0.750000 0.841484 0.291284 O\n0.064715 0.991235 0.404164 O\n0.564715 0.008765 0.595836 O\n0.250000 0.656674 0.004311 O\n0.250000 0.341484 0.208716 O\n0.593176 0.106144 0.769488 F\n0.591320 0.786721 0.957294 F\n0.250000 0.665297 0.590581 F\n0.908680 0.786721 0.957294 F\n0.406824 0.606144 0.730512 F\n0.093176 0.606144 0.730512 F\n0.250000 0.126144 0.915458 F\n0.750000 0.945977 0.779411 F\n0.911045 0.007262 0.915992 F\n0.408680 0.286721 0.542706 F\n0.088955 0.507262 0.584008 F\n0.250000 0.373856 0.415458 F\n0.750000 0.626144 0.584542 F\n0.250000 0.445977 0.720589 F\n0.911045 0.492738 0.415992 F\n0.250000 0.133368 0.507211 F\n0.091320 0.213279 0.042706 F\n0.588955 0.007262 0.915992 F\n0.408680 0.213279 0.042706 F\n0.406824 0.893856 0.230512 F\n0.093176 0.893856 0.230512 F\n0.906824 0.106144 0.769488 F\n0.750000 0.334703 0.409419 F\n0.091320 0.286721 0.542706 F\n0.250000 0.834703 0.090581 F\n0.250000 0.054023 0.220589 F\n0.592544 0.780145 0.620167 F\n0.906824 0.393856 0.269488 F\n0.908680 0.713279 0.457294 F\n0.250000 0.366632 0.007211 F\n0.907456 0.719855 0.120167 F\n0.750000 0.165297 0.909419 F\n0.907456 0.780145 0.620167 F\n0.407456 0.280145 0.879833 F\n0.088955 0.992738 0.084008 F\n0.092544 0.219855 0.379833 F\n0.593176 0.393856 0.269488 F\n0.592544 0.719855 0.120167 F\n0.750000 0.873856 0.084542 F\n0.750000 0.554023 0.279411 F\n0.411045 0.992738 0.084008 F\n0.750000 0.866632 0.492789 F\n0.588955 0.492738 0.415992 F\n0.407456 0.219855 0.379833 F\n0.750000 0.633368 0.992789 F\n0.411045 0.507262 0.584008 F\n0.092544 0.280145 0.879833 F\n0.591320 0.713279 0.457294 F\n",
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{
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{
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{
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{
"id": "mp-1229335",
"created_at": "2022-09-04T14:46:25.940483Z",
"structure_string": "Al2 H32 C4 S4 N2 O28\n1.0\n6.432973 0.000000 -1.136868\n0.000000 10.569290 0.000000\n0.121633 0.000000 11.614576\nAl H C S N O\n2 32 4 4 2 28\ndirect\n0.494103 0.005710 0.000927 Al\n0.994103 0.494290 0.500927 Al\n0.190200 0.986075 0.119513 H\n0.690200 0.513925 0.619513 H\n0.798774 0.019203 0.884478 H\n0.298774 0.480797 0.384478 H\n0.313155 0.150134 0.828605 H\n0.813155 0.349866 0.328605 H\n0.674320 0.864028 0.173946 H\n0.174320 0.635972 0.673946 H\n0.164355 0.029406 0.848377 H\n0.664355 0.470594 0.348377 H\n0.830661 0.978560 0.151460 H\n0.330661 0.521440 0.651460 H\n0.749871 0.951194 0.527206 H\n0.249871 0.548806 0.027206 H\n0.371592 0.079824 0.605937 H\n0.871592 0.420176 0.105937 H\n0.287127 0.846814 0.098655 H\n0.787127 0.653186 0.598655 H\n0.705589 0.161133 0.898531 H\n0.205589 0.338867 0.398531 H\n0.356679 0.815684 0.865519 H\n0.856679 0.684316 0.365519 H\n0.622833 0.188619 0.141330 H\n0.122833 0.311381 0.641330 H\n0.348000 0.873618 0.405156 H\n0.848000 0.626382 0.905156 H\n0.666778 0.086470 0.423497 H\n0.166778 0.413530 0.923497 H\n0.610720 0.811943 0.889225 H\n0.110720 0.688057 0.389225 H\n0.366485 0.198764 0.108010 H\n0.866485 0.301236 0.608010 H\n0.445968 0.033873 0.539574 C\n0.945968 0.466127 0.039574 C\n0.629908 0.015065 0.484531 C\n0.129908 0.484935 0.984531 C\n0.434519 0.689205 0.268158 S\n0.934519 0.810795 0.768158 S\n0.556783 0.313817 0.730967 S\n0.056783 0.186183 0.230967 S\n0.416485 0.956690 0.456428 N\n0.916485 0.543310 0.956428 N\n0.452043 0.552366 0.298673 O\n0.952043 0.947634 0.798673 O\n0.539306 0.453202 0.704208 O\n0.039306 0.046798 0.204208 O\n0.484271 0.850617 0.914355 O\n0.984271 0.649383 0.414355 O\n0.497296 0.160286 0.086090 O\n0.997296 0.339714 0.586090 O\n0.288604 0.079972 0.883127 O\n0.788604 0.420028 0.383127 O\n0.701146 0.929938 0.117153 O\n0.201146 0.570062 0.617153 O\n0.310903 0.751981 0.352721 O\n0.810903 0.748019 0.852721 O\n0.653704 0.248968 0.640382 O\n0.153704 0.251032 0.140382 O\n0.321732 0.705946 0.148173 O\n0.821732 0.794054 0.648173 O\n0.681061 0.296481 0.848658 O\n0.181061 0.203519 0.348658 O\n0.274678 0.937058 0.069522 O\n0.774678 0.562942 0.569522 O\n0.715033 0.070988 0.931486 O\n0.215033 0.429012 0.431486 O\n0.643774 0.749051 0.281066 O\n0.143774 0.750949 0.781066 O\n0.341245 0.261011 0.729852 O\n0.841245 0.238989 0.229852 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Al",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-S",
"density": 1.5500489235559296,
"density_atomic": 0.0910056945186606,
"volume": 791.1592827329777,
"volume_molar": 6.6173230058314285,
"formula_full": "Al2 H32 C4 S4 N2 O28",
"formula_reduced": "AlH16C2S2NO14",
"formula_anonymous": "ABC2D2E14F16",
"energy": -419.10466253,
"energy_per_atom": -5.8208980906944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.14666253,
"band_gap": 3.1825,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.497000Z",
"spacegroup": 7
},
{
"id": "mp-1234723",
"created_at": "2022-09-04T14:47:05.680728Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.668153 -0.118940 -0.144292\n4.406219 -7.599999 0.018964\n4.456762 -2.498821 -7.144173\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.749526 0.379310 0.729077 Mg\n0.068242 0.645643 0.644420 Fe\n0.434336 0.862923 0.855049 Fe\n0.934418 0.356986 0.347884 Fe\n0.035098 0.968656 0.012425 Co\n0.496267 0.498222 0.487990 Co\n0.566881 0.137142 0.148898 Sb\n0.223888 0.259568 0.562934 P\n0.246575 0.946733 0.264023 P\n0.261273 0.542678 0.939839 P\n0.749509 0.458385 0.042313 P\n0.741510 0.046648 0.752125 P\n0.744966 0.766689 0.458085 P\n0.078285 0.094776 0.346630 O\n0.104324 0.473487 0.103638 O\n0.026493 0.332553 0.550666 O\n0.222404 0.094373 0.744141 O\n0.384914 0.216593 0.371481 O\n0.269418 0.411405 0.558333 O\n0.225252 0.940082 0.103882 O\n0.279369 0.747807 0.411001 O\n0.584798 0.595847 0.973768 O\n0.285729 0.558395 0.744714 O\n0.771006 0.251504 0.062570 O\n0.553938 0.020086 0.834921 O\n0.445514 0.975367 0.193029 O\n0.239416 0.729537 0.936060 O\n0.714093 0.451326 0.236977 O\n0.469863 0.381396 0.952900 O\n0.723960 0.247976 0.602587 O\n0.774169 0.080014 0.901600 O\n0.715150 0.593435 0.479781 O\n0.565093 0.875641 0.579493 O\n0.778803 0.904168 0.240688 O\n0.929386 0.706425 0.487439 O\n0.942422 0.478371 0.888648 O\n0.921527 0.883915 0.699991 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Sb",
"density": 3.58336962245899,
"density_atomic": 0.07974112836073712,
"volume": 464.00146023288573,
"volume_molar": 7.552113800994541,
"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -280.8340739,
"energy_per_atom": -7.590110105405406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.3020739,
"band_gap": 0.2296999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.791000Z",
"spacegroup": 1
}
]
}