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{
"id": "mp-559931",
"created_at": "2022-09-04T14:48:26.978887Z",
"structure_string": "V2 F6\n1.0\n4.819199 -2.646101 0.000000\n4.819199 2.646101 0.000000\n3.366291 0.000000 4.346794\nV F\n2 6\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.750000 0.151741 0.348259 F\n0.348259 0.750000 0.151741 F\n0.848259 0.651741 0.250000 F\n0.651741 0.250000 0.848259 F\n0.250000 0.848259 0.651741 F\n0.151741 0.348259 0.750000 F\n",
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{
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"structure_string": "K1 Hf1 Mg6\n1.0\n4.704165 -4.708153 0.000000\n4.704165 4.708153 0.000000\n0.000000 0.000000 4.673105\nK Hf Mg\n1 1 6\ndirect\n0.131730 0.131730 0.500000 K\n0.622456 0.622456 0.500000 Hf\n0.631556 0.119152 0.500000 Mg\n0.119152 0.631556 0.500000 Mg\n0.848389 0.396795 0.000000 Mg\n0.396795 0.848389 0.000000 Mg\n0.400664 0.400664 0.000000 Mg\n0.849259 0.849259 0.000000 Mg\n",
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},
{
"id": "mp-1188267",
"created_at": "2022-09-04T14:48:26.976126Z",
"structure_string": "Bi8 O12\n1.0\n0.000000 5.750505 5.750505\n5.750505 0.000000 5.750505\n5.750505 5.750505 0.000000\nBi O\n8 12\ndirect\n0.880699 0.880699 0.357903 Bi\n0.880699 0.357903 0.880699 Bi\n0.357903 0.880699 0.880699 Bi\n0.880699 0.880699 0.880699 Bi\n0.369301 0.369301 0.892097 Bi\n0.369301 0.892097 0.369301 Bi\n0.892097 0.369301 0.369301 Bi\n0.369301 0.369301 0.369301 Bi\n0.050906 0.050906 0.449094 O\n0.449094 0.050906 0.449094 O\n0.050906 0.449094 0.449094 O\n0.449094 0.449094 0.050906 O\n0.050906 0.449094 0.050906 O\n0.449094 0.050906 0.050906 O\n0.199094 0.199094 0.800906 O\n0.800906 0.199094 0.800906 O\n0.199094 0.800906 0.800906 O\n0.800906 0.800906 0.199094 O\n0.199094 0.800906 0.199094 O\n0.800906 0.199094 0.199094 O\n",
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"elements": [
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"chemical_system": "Bi-O",
"density": 8.137834278246185,
"density_atomic": 0.05258744172994551,
"volume": 380.31893817362015,
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"formula_full": "Bi8 O12",
"formula_reduced": "Bi2O3",
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"energy": -121.89626222,
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"updated_at": "2021-11-28T01:39:40.247000Z",
"spacegroup": 227
},
{
"id": "mp-1185565",
"created_at": "2022-09-04T14:48:26.974755Z",
"structure_string": "Mg149 Mo1\n1.0\n13.764174 -7.946752 0.000000\n-0.000000 15.893505 -0.000000\n-0.000000 0.000000 15.621470\nMg Mo\n149 1\ndirect\n0.397335 0.000492 -0.000000 Mg\n0.603156 0.000492 -0.000000 Mg\n0.191317 0.000774 -0.000000 Mg\n0.809458 0.000775 -0.000000 Mg\n0.999225 0.190544 -0.000000 Mg\n0.191317 0.190543 -0.000000 Mg\n0.599745 0.199490 -0.000000 Mg\n0.800472 0.199528 -0.000000 Mg\n0.399057 0.199529 -0.000000 Mg\n0.397335 0.396844 -0.000000 Mg\n0.999508 0.396844 -0.000000 Mg\n0.198903 0.397807 -0.000000 Mg\n0.599745 0.400255 -0.000000 Mg\n0.800510 0.400255 -0.000000 Mg\n0.400182 0.599818 -0.000000 Mg\n0.199636 0.599818 -0.000000 Mg\n0.800472 0.600943 -0.000000 Mg\n0.999508 0.602665 -0.000000 Mg\n0.603156 0.602665 -0.000000 Mg\n0.400182 0.800364 -0.000000 Mg\n0.198903 0.801096 -0.000000 Mg\n0.602193 0.801097 -0.000000 Mg\n0.999225 0.808683 -0.000000 Mg\n0.809458 0.808683 -0.000000 Mg\n0.063770 0.127541 0.158029 Mg\n0.063770 0.936229 0.158029 Mg\n0.872459 0.936230 0.158029 Mg\n0.265366 0.332046 0.165905 Mg\n0.066680 0.332046 0.165905 Mg\n0.667953 0.734634 0.165905 Mg\n0.066680 0.734634 0.165905 Mg\n0.667953 0.933319 0.165905 Mg\n0.265366 0.933320 0.165905 Mg\n0.466648 0.533351 0.166132 Mg\n0.066703 0.533352 0.166132 Mg\n0.466648 0.933297 0.166132 Mg\n0.266606 0.533212 0.166433 Mg\n0.266606 0.733394 0.166433 Mg\n0.466787 0.733394 0.166433 Mg\n0.865898 0.134101 0.166364 Mg\n0.268202 0.134101 0.166364 Mg\n0.865898 0.731798 0.166364 Mg\n0.466787 0.133551 0.166781 Mg\n0.666764 0.133551 0.166781 Mg\n0.466787 0.333236 0.166781 Mg\n0.866448 0.333236 0.166781 Mg\n0.866448 0.533212 0.166781 Mg\n0.666764 0.533213 0.166781 Mg\n0.666667 0.333333 0.166493 Mg\n0.800799 0.999647 0.330895 Mg\n0.198848 0.999648 0.330895 Mg\n0.198848 0.199201 0.330895 Mg\n0.000353 0.199201 0.330895 Mg\n0.000353 0.801152 0.330895 Mg\n0.800799 0.801152 0.330895 Mg\n-0.000000 -0.000000 0.332863 Mg\n0.399399 0.999870 0.332735 Mg\n0.600472 0.999870 0.332735 Mg\n0.000130 0.399528 0.332735 Mg\n0.399399 0.399528 0.332735 Mg\n0.600472 0.600601 0.332735 Mg\n0.000130 0.600602 0.332735 Mg\n0.200127 0.400253 0.333382 Mg\n0.200127 0.799874 0.333382 Mg\n0.599747 0.799874 0.333382 Mg\n0.599854 0.199708 0.333420 Mg\n0.800292 0.400146 0.333420 Mg\n0.599854 0.400146 0.333420 Mg\n0.400003 0.200002 0.333641 Mg\n0.799999 0.200002 0.333641 Mg\n0.799999 0.599997 0.333641 Mg\n0.400014 0.599985 0.333449 Mg\n0.199971 0.599986 0.333449 Mg\n0.400014 0.800030 0.333449 Mg\n0.266083 0.133042 0.500000 Mg\n0.866958 0.133042 0.500000 Mg\n0.066582 0.133162 0.500000 Mg\n0.667026 0.133833 0.500000 Mg\n0.466807 0.133833 0.500000 Mg\n0.066318 0.332689 0.500000 Mg\n0.266371 0.332689 0.500000 Mg\n0.466807 0.332974 0.500000 Mg\n0.866167 0.332974 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266355 0.532711 0.500000 Mg\n0.467185 0.532816 0.500000 Mg\n0.065630 0.532816 0.500000 Mg\n0.667026 0.533192 0.500000 Mg\n0.866167 0.533192 0.500000 Mg\n0.266355 0.733645 0.500000 Mg\n0.467289 0.733645 0.500000 Mg\n0.667311 0.733629 0.500000 Mg\n0.066318 0.733629 0.500000 Mg\n0.866958 0.733917 0.500000 Mg\n0.866838 0.933419 0.500000 Mg\n0.066582 0.933419 0.500000 Mg\n0.266371 0.933682 0.500000 Mg\n0.667311 0.933682 0.500000 Mg\n0.467185 0.934370 0.500000 Mg\n0.400003 0.200002 0.666358 Mg\n0.799999 0.200002 0.666358 Mg\n0.799999 0.599997 0.666358 Mg\n0.400014 0.599985 0.666551 Mg\n0.199971 0.599986 0.666551 Mg\n0.400014 0.800030 0.666551 Mg\n0.599854 0.199708 0.666580 Mg\n0.800292 0.400146 0.666580 Mg\n0.599854 0.400146 0.666580 Mg\n0.200127 0.400253 0.666617 Mg\n0.200127 0.799874 0.666617 Mg\n0.599747 0.799874 0.666617 Mg\n0.399399 0.999870 0.667265 Mg\n0.600472 0.999870 0.667265 Mg\n0.000130 0.399528 0.667265 Mg\n0.399399 0.399528 0.667265 Mg\n0.600472 0.600601 0.667265 Mg\n0.000130 0.600602 0.667265 Mg\n-0.000000 -0.000000 0.667137 Mg\n0.800799 0.999647 0.669105 Mg\n0.198848 0.999648 0.669105 Mg\n0.198848 0.199201 0.669105 Mg\n0.000353 0.199201 0.669105 Mg\n0.000353 0.801152 0.669105 Mg\n0.800799 0.801152 0.669105 Mg\n0.666667 0.333333 0.833507 Mg\n0.466787 0.133551 0.833219 Mg\n0.666764 0.133551 0.833219 Mg\n0.466787 0.333236 0.833219 Mg\n0.866448 0.333236 0.833219 Mg\n0.866448 0.533212 0.833219 Mg\n0.666764 0.533213 0.833219 Mg\n0.865898 0.134101 0.833636 Mg\n0.268202 0.134101 0.833636 Mg\n0.865898 0.731798 0.833636 Mg\n0.266606 0.533212 0.833568 Mg\n0.266606 0.733394 0.833568 Mg\n0.466787 0.733394 0.833568 Mg\n0.466648 0.533351 0.833867 Mg\n0.066703 0.533352 0.833867 Mg\n0.466648 0.933297 0.833867 Mg\n0.265366 0.332046 0.834095 Mg\n0.066680 0.332046 0.834095 Mg\n0.667953 0.734634 0.834095 Mg\n0.066680 0.734634 0.834095 Mg\n0.667953 0.933319 0.834095 Mg\n0.265366 0.933320 0.834095 Mg\n0.063770 0.127541 0.841971 Mg\n0.063770 0.936229 0.841971 Mg\n0.872459 0.936230 0.841971 Mg\n0.000000 -0.000000 -0.000000 Mo\n",
"nsites": 150,
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"elements": [
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"Mo"
],
"chemical_system": "Mg-Mo",
"density": 1.8063208857646935,
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"volume": 3417.3679033111557,
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"formula_full": "Mg149 Mo1",
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"energy": -251.38707237,
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"updated_at": "2021-11-28T01:39:33.441000Z",
"spacegroup": 187
},
{
"id": "mp-1211239",
"created_at": "2022-09-04T14:48:26.964939Z",
"structure_string": "Nd4 S6 O40\n1.0\n3.498632 5.973705 0.000000\n-3.498632 5.973705 0.000000\n0.000000 3.447254 19.767362\nNd S O\n4 6 40\ndirect\n0.819471 0.842821 0.392025 Nd\n0.180529 0.157179 0.607975 Nd\n0.157179 0.180529 0.107975 Nd\n0.842821 0.819471 0.892025 Nd\n0.774753 0.807195 0.079350 S\n0.225247 0.192805 0.920650 S\n0.192805 0.225247 0.420650 S\n0.807195 0.774753 0.579350 S\n0.740185 0.259815 0.250000 S\n0.259815 0.740185 0.750000 S\n0.350277 0.279461 0.181310 O\n0.649723 0.720539 0.818690 O\n0.720539 0.649723 0.318690 O\n0.279461 0.350277 0.681310 O\n0.375370 0.373689 0.079075 O\n0.624630 0.626311 0.920925 O\n0.626311 0.624630 0.420925 O\n0.373689 0.375370 0.579075 O\n0.533082 0.889653 0.095680 O\n0.466918 0.110347 0.904320 O\n0.110347 0.466918 0.404320 O\n0.889653 0.533082 0.595680 O\n0.824170 0.865091 0.006850 O\n0.175830 0.134909 0.993150 O\n0.134909 0.175830 0.493150 O\n0.865091 0.824170 0.506850 O\n0.587416 0.370461 0.193462 O\n0.412584 0.629539 0.806538 O\n0.629539 0.412584 0.306538 O\n0.370461 0.587416 0.693462 O\n0.846457 0.915376 0.123293 O\n0.153543 0.084624 0.876707 O\n0.084624 0.153543 0.376707 O\n0.915376 0.846457 0.623293 O\n0.435491 0.105418 0.405288 O\n0.564509 0.894582 0.594712 O\n0.894582 0.564509 0.094712 O\n0.105418 0.435491 0.905288 O\n0.183132 0.806899 0.148487 O\n0.816868 0.193101 0.851513 O\n0.193101 0.816868 0.351513 O\n0.806899 0.183132 0.648487 O\n0.719575 0.296786 0.415004 O\n0.280425 0.703214 0.584996 O\n0.703214 0.280425 0.084996 O\n0.296786 0.719575 0.915004 O\n0.760207 0.041812 0.277982 O\n0.239793 0.958188 0.722018 O\n0.958188 0.239793 0.222018 O\n0.041812 0.760207 0.777982 O\n",
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"volume": 826.2676456245745,
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"formula_full": "Nd4 S6 O40",
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"energy": -299.28513567000005,
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"spacegroup": 15
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{
"id": "mp-550998",
"created_at": "2022-09-04T14:48:26.964401Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n5.300761 0.000000 0.000000\n0.000000 5.300761 0.000000\n0.000000 0.000000 4.995445\nTi Zn Bi O\n1 1 2 6\ndirect\n0.500000 0.500000 0.414067 Ti\n0.000000 0.000000 0.447087 Zn\n0.000000 0.500000 0.999853 Bi\n0.500000 0.000000 0.999853 Bi\n0.257147 0.257147 0.272830 O\n0.257147 0.742853 0.272830 O\n0.000000 0.000000 0.829198 O\n0.500000 0.500000 0.771623 O\n0.742853 0.742853 0.272830 O\n0.742853 0.257147 0.272830 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Bi-O-Ti-Zn",
"density": 7.420403252067178,
"density_atomic": 0.07124417664012854,
"volume": 140.3623491996041,
"volume_molar": 8.452818242842893,
"formula_full": "Ti1 Zn1 Bi2 O6",
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"formula_anonymous": "ABC2D6",
"energy": -68.54858353,
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"updated_at": "2021-11-28T01:39:39.990000Z",
"spacegroup": 99
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{
"id": "mp-733817",
"created_at": "2022-09-04T14:48:26.961065Z",
"structure_string": "Mg16 Si8 H1 O32\n1.0\n6.088267 0.000000 0.000000\n0.007087 9.672000 0.000000\n0.027605 0.024726 10.391995\nMg Si H O\n16 8 1 32\ndirect\n0.000306 0.001285 0.000732 Mg\n0.003411 0.243203 0.498202 Mg\n0.499047 0.000955 0.000578 Mg\n0.491134 0.238247 0.488819 Mg\n0.248782 0.497218 0.276478 Mg\n0.749740 0.241899 0.219085 Mg\n0.749847 0.004753 0.722700 Mg\n0.252918 0.253551 0.777675 Mg\n0.001284 0.499562 0.003294 Mg\n0.001094 0.752302 0.498859 Mg\n0.499243 0.499804 0.001667 Mg\n0.499492 0.751138 0.498791 Mg\n0.248538 0.992989 0.275979 Mg\n0.748656 0.748078 0.221304 Mg\n0.771095 0.515454 0.741549 Mg\n0.246382 0.756472 0.780839 Mg\n0.250251 0.213727 0.095331 Si\n0.747819 0.468277 0.394405 Si\n0.750790 0.286492 0.904623 Si\n0.249182 0.033125 0.596991 Si\n0.249105 0.713682 0.095487 Si\n0.750250 0.962933 0.405172 Si\n0.749577 0.789456 0.907242 Si\n0.246152 0.534716 0.591565 Si\n0.593202 0.450378 0.588120 H\n0.249474 0.383785 0.093985 O\n0.751213 0.133976 0.406707 O\n0.750230 0.117042 0.906514 O\n0.247968 0.364229 0.588057 O\n0.245082 0.102511 0.447910 O\n0.749969 0.359596 0.051482 O\n0.729532 0.401047 0.553486 O\n0.251070 0.140871 0.948741 O\n0.033763 0.139235 0.163756 O\n0.967936 0.386793 0.344559 O\n0.537201 0.363243 0.835136 O\n0.466423 0.110671 0.660873 O\n0.968349 0.363118 0.836982 O\n0.034030 0.111279 0.663957 O\n0.465332 0.138612 0.164352 O\n0.533051 0.387063 0.334917 O\n0.249070 0.883317 0.093356 O\n0.748708 0.635915 0.404013 O\n0.751431 0.619182 0.912052 O\n0.251363 0.863248 0.596663 O\n0.246191 0.611352 0.446881 O\n0.748599 0.862656 0.052855 O\n0.751325 0.890279 0.552018 O\n0.250009 0.640234 0.948864 O\n0.032584 0.638027 0.164103 O\n0.964966 0.888258 0.335761 O\n0.533340 0.860230 0.836341 O\n0.478167 0.597143 0.654971 O\n0.965810 0.862601 0.837886 O\n0.039623 0.612491 0.665683 O\n0.464927 0.638825 0.164466 O\n0.533138 0.889704 0.337605 O\n",
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"elements": [
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"density": 3.056973814173126,
"density_atomic": 0.09314637298311977,
"volume": 611.9400914336159,
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