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{
"id": "mp-1214924",
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{
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"structure_string": "Al8 Bi4 S16\n1.0\n7.687999 0.000000 0.000000\n0.000000 7.687999 0.000000\n0.000000 0.000000 12.031839\nAl Bi S\n8 4 16\ndirect\n0.000000 0.500000 0.750000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.000000 0.250000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.630684 Bi\n0.000000 0.000000 0.869316 Bi\n0.500000 0.500000 0.369316 Bi\n0.000000 0.000000 0.130684 Bi\n0.845659 0.339131 0.875074 S\n0.654341 0.839131 0.375074 S\n0.339131 0.845659 0.124926 S\n0.839131 0.654341 0.624926 S\n0.345659 0.160869 0.375074 S\n0.154341 0.660869 0.875074 S\n0.839131 0.345659 0.375074 S\n0.660869 0.154341 0.124926 S\n0.654341 0.160869 0.624926 S\n0.160869 0.345659 0.624926 S\n0.660869 0.845659 0.875074 S\n0.339131 0.154341 0.875074 S\n0.160869 0.654341 0.375074 S\n0.154341 0.339131 0.124926 S\n0.845659 0.660869 0.124926 S\n0.345659 0.839131 0.624926 S\n",
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"formula_full": "Al8 Bi4 S16",
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"spacegroup": 126
},
{
"id": "mp-19295",
"created_at": "2022-09-04T14:48:30.264150Z",
"structure_string": "Lu2 V2 O8\n1.0\n-2.508556 2.508556 5.521551\n2.508556 -2.508556 5.521551\n2.508556 2.508556 -5.521551\nLu V O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Lu\n0.250000 0.750000 0.500000 Lu\n0.000000 0.000000 0.000000 V\n0.750000 0.250000 0.500000 V\n0.659413 0.764722 0.587737 O\n0.821676 0.909413 0.394691 O\n0.514722 0.426985 0.605309 O\n0.176985 0.071676 0.412263 O\n0.573015 0.178324 0.087737 O\n0.235278 0.823015 0.894691 O\n0.928324 0.340587 0.105309 O\n0.090587 0.485278 0.912263 O\n",
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"elements": [
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"formula_full": "Lu2 V2 O8",
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{
"id": "mp-1075240",
"created_at": "2022-09-04T14:48:30.278607Z",
"structure_string": "Mg6 Si8\n1.0\n5.684187 0.000000 0.000000\n-2.461434 6.767898 0.000000\n-1.578429 -3.006190 6.692694\nMg Si\n6 8\ndirect\n0.852441 0.573488 0.536948 Mg\n0.411474 0.757549 0.520721 Mg\n0.501149 0.225098 0.833103 Mg\n0.724939 0.726304 0.934369 Mg\n0.941745 0.943940 0.384175 Mg\n0.224136 0.250953 0.165783 Mg\n0.046044 0.348205 0.738458 Si\n0.269067 0.858155 0.906472 Si\n0.897294 0.527368 0.176006 Si\n0.303911 0.622767 0.087183 Si\n0.948469 0.004204 0.768494 Si\n0.571335 0.136398 0.464440 Si\n0.355330 0.384667 0.561124 Si\n0.699139 0.141174 0.169446 Si\n",
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"volume": 257.4679236496661,
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"formula_full": "Mg6 Si8",
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"spacegroup": 1
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{
"id": "mp-14336",
"created_at": "2022-09-04T14:48:30.279178Z",
"structure_string": "Cs2 Ni3 Se4\n1.0\n0.000000 5.329607 7.524864\n3.125258 0.000000 7.524864\n3.125258 5.329607 0.000000\nCs Ni Se\n2 3 4\ndirect\n0.344358 0.344358 0.655642 Cs\n0.655642 0.655642 0.344358 Cs\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.933345 0.268100 0.731900 Se\n0.066655 0.731900 0.268100 Se\n0.731900 0.066655 0.933345 Se\n0.268100 0.933345 0.066655 Se\n",
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"density_atomic": 0.035903170153974685,
"volume": 250.6742430098098,
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"formula_full": "Cs2 Ni3 Se4",
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"spacegroup": 69
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{
"id": "mp-7430",
"created_at": "2022-09-04T14:48:30.279421Z",
"structure_string": "Ca1 Cd2 Sb2\n1.0\n2.364408 -4.095275 0.000000\n2.364408 4.095275 0.000000\n0.000000 0.000000 7.650571\nCa Cd Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.630637 Cd\n0.666667 0.333333 0.369363 Cd\n0.333333 0.666667 0.235633 Sb\n0.666667 0.333333 0.764367 Sb\n",
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{
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"structure_string": "Np1 H3\n1.0\n-1.684059 1.684059 3.098729\n1.684059 -1.684059 3.098729\n1.684059 1.684059 -3.098729\nNp H\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
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{
"id": "mp-1206704",
"created_at": "2022-09-04T14:48:30.282174Z",
"structure_string": "Mo1 Pd2\n1.0\n-1.389347 1.983321 4.152180\n1.389347 -1.983321 4.152180\n1.389347 1.983321 -4.152180\nMo Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Mo\n0.334524 0.334524 0.000000 Pd\n0.665476 0.665476 0.000000 Pd\n",
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{
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"structure_string": "Np2 Mn2 O6 F12\n1.0\n3.626192 6.341682 0.000000\n-3.626192 6.341682 0.000000\n0.000000 2.839906 9.397397\nNp Mn O F\n2 2 6 12\ndirect\n0.544446 0.455554 0.500000 Np\n0.250210 0.749790 0.000000 Np\n0.348099 0.058266 0.259399 Mn\n0.941734 0.651901 0.740601 Mn\n0.796329 0.203671 0.500000 O\n0.002650 0.997350 0.000000 O\n0.147496 0.287575 0.283211 O\n0.712425 0.852504 0.716789 O\n0.576512 0.046588 0.243389 O\n0.953412 0.423488 0.756611 O\n0.611666 0.501365 0.283798 F\n0.498635 0.388334 0.716202 F\n0.323721 0.856536 0.399681 F\n0.143464 0.676279 0.600319 F\n0.388869 0.297047 0.486348 F\n0.702953 0.611131 0.513652 F\n0.371148 0.427964 0.012293 F\n0.572036 0.628852 0.987707 F\n0.166776 0.684417 0.212426 F\n0.315583 0.833224 0.787574 F\n0.328375 0.974739 0.107903 F\n0.025261 0.671625 0.892097 F\n",
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{
"id": "mp-1246763",
"created_at": "2022-09-04T14:48:30.291908Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n11.189625 0.000000 0.000000\n0.000000 3.462119 0.000000\n0.000000 0.000000 13.031028\nNb Cr Ag S\n2 6 4 16\ndirect\n0.087678 0.250000 0.596012 Nb\n0.587678 0.250000 0.903988 Nb\n0.058191 0.250000 0.116924 Cr\n0.946563 0.750000 0.894403 Cr\n0.446563 0.750000 0.605597 Cr\n0.558191 0.250000 0.383076 Cr\n0.914148 0.750000 0.400352 Cr\n0.414148 0.750000 0.099648 Cr\n0.255188 0.250000 0.317989 Ag\n0.751288 0.750000 0.660199 Ag\n0.251288 0.750000 0.839801 Ag\n0.755188 0.250000 0.182011 Ag\n0.020767 0.750000 0.717814 S\n0.967056 0.250000 0.286259 S\n0.467056 0.250000 0.213741 S\n0.520767 0.750000 0.782186 S\n0.084545 0.250000 0.934258 S\n0.916686 0.750000 0.072353 S\n0.416686 0.750000 0.427647 S\n0.584545 0.250000 0.565742 S\n0.119776 0.750000 0.459978 S\n0.878154 0.250000 0.525046 S\n0.378154 0.250000 0.974954 S\n0.619776 0.750000 0.040022 S\n0.201427 0.750000 0.152638 S\n0.798534 0.250000 0.853778 S\n0.298534 0.250000 0.646222 S\n0.701427 0.750000 0.347362 S\n",
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{
"id": "mp-600221",
"created_at": "2022-09-04T14:48:30.297224Z",
"structure_string": "Fe4 H56 C12 Br12 N4 O8\n1.0\n7.643938 0.000000 0.000000\n0.000000 8.580820 0.000000\n0.000000 0.000000 17.465350\nFe H C Br N O\n4 56 12 12 4 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.593292 0.876126 0.766645 H\n0.602289 0.799071 0.519938 H\n0.406708 0.123874 0.233355 H\n0.602289 0.700929 0.019938 H\n0.250000 0.259559 0.631037 H\n0.250000 0.532579 0.221951 H\n0.414588 0.309805 0.280917 H\n0.093292 0.123874 0.233355 H\n0.973215 0.218477 0.690847 H\n0.397711 0.200929 0.480062 H\n0.750000 0.467421 0.778049 H\n0.473215 0.781523 0.309153 H\n0.906708 0.876126 0.766645 H\n0.433803 0.697740 0.968283 H\n0.473215 0.718477 0.809153 H\n0.132313 0.500555 0.134088 H\n0.750000 0.759559 0.868963 H\n0.867687 0.000555 0.365912 H\n0.526785 0.281523 0.190847 H\n0.132313 0.999445 0.634088 H\n0.026785 0.781523 0.309153 H\n0.250000 0.967421 0.721951 H\n0.973215 0.281523 0.190847 H\n0.250000 0.240441 0.131037 H\n0.093292 0.376126 0.733355 H\n0.102289 0.299071 0.980062 H\n0.632313 0.499445 0.865912 H\n0.632313 0.000555 0.365912 H\n0.414588 0.190195 0.780917 H\n0.406708 0.376126 0.733355 H\n0.566197 0.302260 0.031717 H\n0.906708 0.623874 0.266645 H\n0.897711 0.799071 0.519938 H\n0.750000 0.032579 0.278049 H\n0.914588 0.809805 0.219083 H\n0.585412 0.690195 0.719083 H\n0.750000 0.740441 0.368963 H\n0.066197 0.697740 0.968283 H\n0.367687 0.500555 0.134088 H\n0.593292 0.623874 0.266645 H\n0.085412 0.190195 0.780917 H\n0.933803 0.302260 0.031717 H\n0.566197 0.197740 0.531717 H\n0.526785 0.218477 0.690847 H\n0.085412 0.309805 0.280917 H\n0.914588 0.690195 0.719083 H\n0.066197 0.802260 0.468283 H\n0.433803 0.802260 0.468283 H\n0.867687 0.499445 0.865912 H\n0.102289 0.200929 0.480062 H\n0.897711 0.700929 0.019938 H\n0.933803 0.197740 0.531717 H\n0.397711 0.299071 0.980062 H\n0.367687 0.999445 0.634088 H\n0.585412 0.809805 0.219083 H\n0.026785 0.718477 0.809153 H\n0.750000 0.970983 0.333090 C\n0.588028 0.749587 0.774821 C\n0.250000 0.029017 0.666910 C\n0.750000 0.529017 0.833090 C\n0.911972 0.750413 0.274821 C\n0.911972 0.749587 0.774821 C\n0.411972 0.249587 0.725179 C\n0.411972 0.250413 0.225179 C\n0.088028 0.249587 0.725179 C\n0.250000 0.470983 0.166910 C\n0.088028 0.250413 0.225179 C\n0.588028 0.750413 0.274821 C\n0.750000 0.500450 0.604371 Br\n0.750000 0.072427 0.896704 Br\n0.250000 0.000450 0.895629 Br\n0.750000 0.497865 0.081250 Br\n0.750000 0.999550 0.104371 Br\n0.250000 0.502135 0.918750 Br\n0.250000 0.927573 0.103296 Br\n0.250000 0.572427 0.603296 Br\n0.750000 0.427573 0.396704 Br\n0.750000 0.002135 0.581250 Br\n0.250000 0.997865 0.418750 Br\n0.250000 0.499550 0.395629 Br\n0.750000 0.700675 0.816741 N\n0.750000 0.799325 0.316741 N\n0.250000 0.200675 0.683259 N\n0.250000 0.299325 0.183259 N\n0.459658 0.259908 0.520957 O\n0.540342 0.759908 0.979043 O\n0.540342 0.740092 0.479043 O\n0.959658 0.740092 0.479043 O\n0.959658 0.759908 0.979043 O\n0.459658 0.240092 0.020957 O\n0.040342 0.240092 0.020957 O\n0.040342 0.259908 0.520957 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Fe-H-N-O",
"density": 2.271149933380595,
"density_atomic": 0.08380076672209737,
"volume": 1145.5742441875036,
"volume_molar": 7.1862597390914145,
"formula_full": "Fe4 H56 C12 Br12 N4 O8",
"formula_reduced": "FeH14C3Br3NO2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -488.8972571500001,
"energy_per_atom": -5.092679761979167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.52525715,
"band_gap": 4.2954,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.1179521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.850000Z",
"spacegroup": 62
},
{
"id": "mp-774362",
"created_at": "2022-09-04T14:48:30.299854Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.184913 0.000000 0.000000\n0.000000 8.267843 0.000000\n0.000000 0.013279 14.337655\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.500000 0.707105 0.009065 Li\n0.500000 0.659392 0.641691 Li\n0.500000 0.632594 0.348833 Li\n0.500000 0.207319 0.507781 Li\n0.500000 0.159683 0.142296 Li\n0.500000 0.133129 0.849385 Li\n0.000000 0.866295 0.493644 Mn\n0.000000 0.826289 0.185782 Mn\n0.000000 0.808636 0.820455 Mn\n0.000000 0.365203 0.994324 Mn\n0.000000 0.326075 0.685803 Mn\n0.000000 0.312846 0.320773 Fe\n0.500000 0.002137 0.332975 B\n0.000000 0.999970 0.000101 B\n0.500000 0.000072 0.666556 B\n0.500000 0.499909 0.833362 B\n0.000000 0.498493 0.499787 B\n0.500000 0.498888 0.167698 B\n0.500000 0.989714 0.569855 O\n0.500000 0.985901 0.236215 O\n0.500000 0.863270 0.388759 O\n0.500000 0.859954 0.720162 O\n0.000000 0.845226 0.039015 O\n0.500000 0.652180 0.874831 O\n0.500000 0.650021 0.209901 O\n0.000000 0.635329 0.556469 O\n0.000000 0.514638 0.402535 O\n0.500000 0.487772 0.070903 O\n0.500000 0.486129 0.736521 O\n0.500000 0.361598 0.888835 O\n0.500000 0.359540 0.222205 O\n0.000000 0.344828 0.539325 O\n0.500000 0.154975 0.373190 O\n0.500000 0.150349 0.709755 O\n0.000000 0.135600 0.057888 O\n0.000000 0.018941 0.903327 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1889007484736633,
"density_atomic": 0.0953530480361884,
"volume": 377.5443023733995,
"volume_molar": 6.3156248111905935,
"formula_full": "Li6 Mn5 Fe1 B6 O18",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -284.41467204,
"energy_per_atom": -7.900407556666668,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.45267204,
"band_gap": 2.6042,
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"is_magnetic": true,
"total_magnetization": 29.0535113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.011000Z",
"spacegroup": 6
}
]
}