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{
"id": "mp-1228956",
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{
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{
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"structure_string": "K1 Hf1 Nb1 Bi1 O6\n1.0\n0.000000 -4.108067 -4.108067\n4.108067 -0.000000 -4.108067\n4.108067 -4.108067 -0.000000\nK Hf Nb Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Bi\n0.746298 0.253702 0.253702 O\n0.253702 0.746298 0.746298 O\n0.746298 0.253702 0.746298 O\n0.253702 0.746298 0.253702 O\n0.746298 0.746298 0.253702 O\n0.253702 0.253702 0.746298 O\n",
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{
"id": "mp-1216830",
"created_at": "2022-09-04T14:44:11.533993Z",
"structure_string": "U2 Be25 Cu1\n1.0\n0.000000 5.127141 5.127141\n5.127141 0.000000 5.127141\n5.127141 5.127141 0.000000\nU Be Cu\n2 25 1\ndirect\n0.250000 0.250000 0.250000 U\n0.750000 0.750000 0.750000 U\n0.787193 0.562552 0.212807 Be\n0.212807 0.437448 0.787193 Be\n0.562552 0.787193 0.437448 Be\n0.437448 0.212807 0.562552 Be\n0.302772 0.941262 0.697228 Be\n0.697228 0.058738 0.302772 Be\n0.941262 0.302772 0.058738 Be\n0.058738 0.697228 0.941262 Be\n0.212807 0.787193 0.562552 Be\n0.787193 0.212807 0.437448 Be\n0.437448 0.562552 0.787193 Be\n0.562552 0.437448 0.212807 Be\n0.697228 0.302772 0.941262 Be\n0.302772 0.697228 0.058738 Be\n0.058738 0.941262 0.302772 Be\n0.941262 0.058738 0.697228 Be\n0.562552 0.212807 0.787193 Be\n0.437448 0.787193 0.212807 Be\n0.787193 0.437448 0.562552 Be\n0.212807 0.562552 0.437448 Be\n0.941262 0.697228 0.302772 Be\n0.058738 0.302772 0.697228 Be\n0.302772 0.058738 0.941262 Be\n0.697228 0.941262 0.058738 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Cu\n",
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},
{
"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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"formula_full": "Ba2 Pr1 W1 O6",
"formula_reduced": "Ba2PrWO6",
"formula_anonymous": "ABC2D6",
"energy": -80.93933167,
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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",
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"volume": 905.5031027652105,
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"formula_full": "Te2 Br12 O16",
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"spacegroup": 14
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{
"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",
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{
"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",
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"formula_full": "Mg9 Mn2 N8",
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{
"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",
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{
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"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",
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"formula_full": "Ti4 Fe4 N8",
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{
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"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",
"nsites": 5,
"nelements": 3,
"elements": [
"Ho",
"Sb",
"O"
],
"chemical_system": "Ho-O-Sb",
"density": 8.187129648103978,
"density_atomic": 0.050974012932865,
"volume": 98.08919706959738,
"volume_molar": 11.8141390357699,
"formula_full": "Ho2 Sb1 O2",
"formula_reduced": "Ho2SbO2",
"formula_anonymous": "AB2C2",
"energy": -38.424516190000006,
"energy_per_atom": -7.684903238000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.85851619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.531000Z",
"spacegroup": 44
},
{
"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",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Ge",
"O"
],
"chemical_system": "Ca-Cu-Ge-O",
"density": 4.676726283300213,
"density_atomic": 0.08165807863301511,
"volume": 489.84743052511203,
"volume_molar": 7.374825443866364,
"formula_full": "Ca4 Cu4 Ge8 O24",
"formula_reduced": "CaCu(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -266.40256469,
"energy_per_atom": -6.66006411725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.91456469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0021144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.332000Z",
"spacegroup": 14
}
]
}