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{
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"results": [
{
"id": "mp-1519191",
"created_at": "2022-09-04T14:44:11.536511Z",
"structure_string": "Ba2 Pr1 W1 O6\n1.0\n-0.000000 -4.360395 -4.360395\n4.360395 -0.000000 -4.360395\n4.360395 -4.360395 0.000000\nBa Pr W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 W\n0.729826 0.270174 0.270174 O\n0.270174 0.729826 0.729826 O\n0.729826 0.270174 0.729826 O\n0.270174 0.729826 0.270174 O\n0.729826 0.729826 0.270174 O\n0.270174 0.270174 0.729826 O\n",
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{
"id": "mp-1208558",
"created_at": "2022-09-04T14:44:11.531389Z",
"structure_string": "Te2 Br12 O16\n1.0\n8.909393 0.000000 0.000000\n0.000000 8.840513 0.000000\n0.000000 8.148114 11.496466\nTe Br O\n2 12 16\ndirect\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.214645 0.319084 0.857660 Br\n0.785355 0.680916 0.142340 Br\n0.714645 0.680916 0.642340 Br\n0.285355 0.319084 0.357660 Br\n0.306996 0.801251 0.675261 Br\n0.693004 0.198749 0.324739 Br\n0.806996 0.198749 0.824739 Br\n0.193004 0.801251 0.175261 Br\n0.097739 0.835669 0.902820 Br\n0.902261 0.164331 0.097180 Br\n0.597739 0.164331 0.597180 Br\n0.402261 0.835669 0.402820 Br\n0.870657 0.747351 0.679890 O\n0.129343 0.252649 0.320110 O\n0.370657 0.252649 0.820110 O\n0.629343 0.747351 0.179890 O\n0.167381 0.489350 0.570959 O\n0.832619 0.510650 0.429041 O\n0.667381 0.510650 0.929041 O\n0.332619 0.489350 0.070959 O\n0.080729 0.612379 0.564304 O\n0.919271 0.387621 0.435696 O\n0.580729 0.387621 0.935696 O\n0.419271 0.612379 0.064304 O\n0.479695 0.733885 0.965246 O\n0.520305 0.266115 0.034754 O\n0.979695 0.266115 0.534754 O\n0.020305 0.733885 0.465246 O\n",
"nsites": 30,
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"elements": [
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"Br",
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],
"chemical_system": "Br-O-Te",
"density": 2.6958010250298416,
"density_atomic": 0.033130753399283216,
"volume": 905.5031027652105,
"volume_molar": 18.176890478229478,
"formula_full": "Te2 Br12 O16",
"formula_reduced": "Te(Br3O4)2",
"formula_anonymous": "AB6C8",
"energy": -97.89294559,
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"updated_at": "2021-11-28T01:36:31.118000Z",
"spacegroup": 14
},
{
"id": "mp-983585",
"created_at": "2022-09-04T14:44:11.540543Z",
"structure_string": "Al3 Zn1\n1.0\n4.012052 0.000000 0.000000\n0.000000 4.012052 0.000000\n0.000000 0.000000 4.012052\nAl Zn\n3 1\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
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"elements": [
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"Zn"
],
"chemical_system": "Al-Zn",
"density": 3.763161823458562,
"density_atomic": 0.061938449794985743,
"volume": 64.58024075900947,
"volume_molar": 9.722782504136108,
"formula_full": "Al3 Zn1",
"formula_reduced": "Al3Zn",
"formula_anonymous": "AB3",
"energy": -12.39660493,
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"energy_uncorrected": -12.39660493,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:29.754000Z",
"spacegroup": 221
},
{
"id": "mp-1246519",
"created_at": "2022-09-04T14:44:11.556057Z",
"structure_string": "Mg9 Mn2 N8\n1.0\n8.203285 -0.047852 0.238891\n1.187890 4.204254 0.000000\n1.889649 -0.533910 6.784620\nMg Mn N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.078082 0.960960 0.784959 Mg\n0.921918 0.039040 0.215041 Mg\n0.659833 0.670084 0.426444 Mg\n0.340167 0.329916 0.573556 Mg\n0.813164 0.593418 0.960469 Mg\n0.186836 0.406582 0.039531 Mg\n0.337538 0.831230 0.259559 Mg\n0.662462 0.168770 0.740441 Mg\n0.419099 0.790450 0.796603 Mn\n0.580901 0.209550 0.203397 Mn\n0.222589 0.888705 0.014440 N\n0.777411 0.111295 0.985560 N\n0.357550 0.821225 0.579280 N\n0.642450 0.178775 0.420720 N\n0.656566 0.671717 0.740868 N\n0.343434 0.328283 0.259132 N\n0.930165 0.534918 0.249201 N\n0.069835 0.465082 0.750799 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.149661545645723,
"density_atomic": 0.08178059838995025,
"volume": 232.3289432220008,
"volume_molar": 7.36377683528914,
"formula_full": "Mg9 Mn2 N8",
"formula_reduced": "Mg9(MnN4)2",
"formula_anonymous": "A2B8C9",
"energy": -112.79699023,
"energy_per_atom": -5.936683696315789,
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"updated_at": "2021-11-28T01:36:33.502000Z",
"spacegroup": 12
},
{
"id": "mp-1182405",
"created_at": "2022-09-04T14:44:11.561173Z",
"structure_string": "Ca16 Si8 O40\n1.0\n9.597668 0.000000 0.000000\n0.000000 9.678594 0.000000\n0.000000 0.000000 10.377641\nCa Si O\n16 8 40\ndirect\n0.304436 0.470254 0.922234 Ca\n0.695564 0.029746 0.422234 Ca\n0.195564 0.970254 0.077766 Ca\n0.804436 0.529746 0.577766 Ca\n0.695564 0.529746 0.077766 Ca\n0.304436 0.970254 0.577766 Ca\n0.804436 0.029746 0.922234 Ca\n0.195564 0.470254 0.422234 Ca\n0.487937 0.339339 0.602364 Ca\n0.512063 0.160661 0.102364 Ca\n0.012063 0.839339 0.397636 Ca\n0.987937 0.660661 0.897636 Ca\n0.512063 0.660661 0.397636 Ca\n0.487937 0.839339 0.897636 Ca\n0.987937 0.160661 0.602364 Ca\n0.012063 0.339339 0.102364 Ca\n0.272319 0.164600 0.848204 Si\n0.727681 0.335400 0.348204 Si\n0.227681 0.664600 0.151796 Si\n0.772319 0.835400 0.651796 Si\n0.727681 0.835400 0.151796 Si\n0.272319 0.664600 0.651796 Si\n0.772319 0.335400 0.848204 Si\n0.227681 0.164600 0.348204 Si\n0.364189 0.048121 0.927916 O\n0.635811 0.451879 0.427916 O\n0.135811 0.548121 0.072084 O\n0.864189 0.951879 0.572084 O\n0.635811 0.951879 0.072084 O\n0.364189 0.548121 0.572084 O\n0.864189 0.451879 0.927916 O\n0.135811 0.048121 0.427916 O\n0.174220 0.244561 0.957401 O\n0.825780 0.255439 0.457401 O\n0.325780 0.744561 0.042599 O\n0.674220 0.755439 0.542599 O\n0.825780 0.755439 0.042599 O\n0.174220 0.744561 0.542599 O\n0.674220 0.255439 0.957401 O\n0.325780 0.244561 0.457401 O\n0.370451 0.288823 0.790565 O\n0.629549 0.211177 0.290565 O\n0.129549 0.788823 0.209435 O\n0.870451 0.711177 0.709435 O\n0.629549 0.711177 0.209435 O\n0.370451 0.788823 0.709435 O\n0.870451 0.211177 0.790565 O\n0.129549 0.288823 0.290565 O\n0.185250 0.099238 0.727418 O\n0.814750 0.400762 0.227418 O\n0.314750 0.599238 0.272582 O\n0.685250 0.900762 0.772582 O\n0.814750 0.900762 0.272582 O\n0.185250 0.599238 0.772582 O\n0.685250 0.400762 0.727418 O\n0.314750 0.099238 0.227418 O\n0.011193 0.407517 0.565279 O\n0.988807 0.092483 0.065279 O\n0.488807 0.907517 0.434721 O\n0.511193 0.592483 0.934721 O\n0.988807 0.592483 0.434721 O\n0.011193 0.907517 0.934721 O\n0.511193 0.092483 0.565279 O\n0.488807 0.407517 0.065279 O\n",
"nsites": 64,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.594005543764226,
"density_atomic": 0.06639010201278465,
"volume": 963.9991212496647,
"volume_molar": 9.070841251065293,
"formula_full": "Ca16 Si8 O40",
"formula_reduced": "Ca2SiO5",
"formula_anonymous": "AB2C5",
"energy": -454.72564552,
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"updated_at": "2021-11-28T01:36:29.414000Z",
"spacegroup": 61
},
{
"id": "mp-1245552",
"created_at": "2022-09-04T14:44:11.568202Z",
"structure_string": "Ti4 Fe4 N8\n1.0\n5.783478 0.000000 0.000000\n0.000000 6.874873 0.000000\n0.000000 0.000000 4.115261\nTi Fe N\n4 4 8\ndirect\n0.614650 0.377985 0.935248 Ti\n0.385350 0.622015 0.435248 Ti\n0.885350 0.877985 0.435248 Ti\n0.114650 0.122015 0.935248 Ti\n0.563565 0.844061 0.935252 Fe\n0.436435 0.155939 0.435252 Fe\n0.936435 0.344061 0.435252 Fe\n0.063565 0.655939 0.935252 Fe\n0.606717 0.394065 0.435249 N\n0.393283 0.605935 0.935249 N\n0.893283 0.894065 0.935249 N\n0.106717 0.105935 0.435249 N\n0.539994 0.881645 0.435251 N\n0.460006 0.118355 0.935251 N\n0.960006 0.381645 0.935251 N\n0.039994 0.618355 0.435251 N\n",
"nsites": 16,
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],
"chemical_system": "Fe-N-Ti",
"density": 5.3472127365477355,
"density_atomic": 0.09778423230230002,
"volume": 163.62556235586112,
"volume_molar": 6.158601052757206,
"formula_full": "Ti4 Fe4 N8",
"formula_reduced": "TiFeN2",
"formula_anonymous": "ABC2",
"energy": -147.34519057,
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"spacegroup": 62
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{
"id": "mp-1223926",
"created_at": "2022-09-04T14:44:11.568051Z",
"structure_string": "Ho2 Sb1 O2\n1.0\n-1.916818 1.923596 6.650686\n1.916818 -1.923596 6.650686\n1.916818 1.923596 -6.650686\nHo Sb O\n2 1 2\ndirect\n0.333635 0.323853 0.990218 Ho\n0.666365 0.656582 0.990218 Ho\n0.000000 0.965675 0.965675 Sb\n0.750190 0.239635 0.489445 O\n0.249810 0.739255 0.489445 O\n",
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"density": 8.187129648103978,
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"volume": 98.08919706959738,
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"formula_full": "Ho2 Sb1 O2",
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{
"id": "mp-6537",
"created_at": "2022-09-04T14:44:11.579859Z",
"structure_string": "Ca4 Cu4 Ge8 O24\n1.0\n9.342913 0.000000 0.000000\n0.000000 5.259751 0.000000\n0.000000 2.430599 9.968122\nCa Cu Ge O\n4 4 8 24\ndirect\n0.453565 0.529724 0.284808 Ca\n0.953565 0.970276 0.715192 Ca\n0.546435 0.470276 0.715192 Ca\n0.046435 0.029724 0.284808 Ca\n0.659246 0.028578 0.225192 Cu\n0.159246 0.471422 0.774808 Cu\n0.340754 0.971422 0.774808 Cu\n0.840754 0.528578 0.225192 Cu\n0.349643 0.154804 0.050015 Ge\n0.849643 0.345196 0.949985 Ge\n0.650357 0.845196 0.949985 Ge\n0.150357 0.654804 0.050015 Ge\n0.351368 0.917600 0.493911 Ge\n0.851368 0.582400 0.506089 Ge\n0.648632 0.082400 0.506089 Ge\n0.148632 0.417600 0.493911 Ge\n0.251198 0.692273 0.401255 O\n0.751198 0.807727 0.598745 O\n0.748802 0.307727 0.598745 O\n0.248802 0.192273 0.401255 O\n0.307365 0.809315 0.103048 O\n0.807365 0.690685 0.896953 O\n0.692635 0.190685 0.896953 O\n0.192635 0.309315 0.103048 O\n0.978196 0.324871 0.435478 O\n0.478196 0.175129 0.564522 O\n0.021804 0.675129 0.564522 O\n0.521804 0.824871 0.435478 O\n0.014606 0.729425 0.150035 O\n0.514606 0.770575 0.849965 O\n0.985394 0.270575 0.849965 O\n0.485394 0.229425 0.150035 O\n0.365810 0.239344 0.874223 O\n0.865810 0.260656 0.125777 O\n0.634190 0.760656 0.125777 O\n0.134190 0.739344 0.874223 O\n0.320710 0.722283 0.661685 O\n0.820710 0.777717 0.338315 O\n0.679290 0.277717 0.338315 O\n0.179290 0.222283 0.661685 O\n",
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"formula_full": "Ca4 Cu4 Ge8 O24",
"formula_reduced": "CaCu(GeO3)2",
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"energy": -266.40256469,
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{
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{
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{
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}