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{
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{
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"structure_string": "Zn6 Ni6 As8 O32\n1.0\n5.184261 0.000000 0.000000\n0.000000 8.561375 0.000000\n0.000000 5.486329 14.839703\nZn Ni As O\n6 6 8 32\ndirect\n0.554362 0.295450 0.219050 Zn\n0.054362 0.704550 0.280950 Zn\n0.445638 0.704550 0.780950 Zn\n0.945638 0.295450 0.719050 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.487227 0.212113 0.623006 Ni\n0.512773 0.787887 0.376994 Ni\n0.987227 0.787887 0.876994 Ni\n0.012773 0.212113 0.123006 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.992252 0.038825 0.351385 As\n0.484637 0.417763 0.396806 As\n0.984637 0.582237 0.103194 As\n0.015363 0.417763 0.896806 As\n0.007748 0.961175 0.648615 As\n0.515363 0.582237 0.603194 As\n0.507748 0.038825 0.851385 As\n0.492252 0.961175 0.148615 As\n0.416916 0.805815 0.251103 O\n0.916610 0.750526 0.008644 O\n0.399632 0.393316 0.299343 O\n0.382013 0.147623 0.158009 O\n0.600368 0.606684 0.700657 O\n0.083084 0.805815 0.751103 O\n0.899632 0.606684 0.200657 O\n0.722735 0.512817 0.896840 O\n0.676291 0.094980 0.927537 O\n0.583084 0.194185 0.748897 O\n0.117987 0.147623 0.658009 O\n0.277265 0.487183 0.103160 O\n0.271147 0.576711 0.404565 O\n0.323709 0.905020 0.072463 O\n0.680108 0.991384 0.629311 O\n0.180108 0.008616 0.870689 O\n0.771147 0.423289 0.095435 O\n0.100368 0.393316 0.799343 O\n0.176291 0.905020 0.572463 O\n0.222735 0.487183 0.603160 O\n0.819892 0.991384 0.129311 O\n0.319892 0.008616 0.370689 O\n0.083390 0.249474 0.991356 O\n0.416610 0.249474 0.491356 O\n0.728853 0.423289 0.595435 O\n0.916916 0.194185 0.248897 O\n0.617987 0.852377 0.841991 O\n0.823709 0.094980 0.427537 O\n0.583390 0.750526 0.508644 O\n0.777265 0.512817 0.396840 O\n0.228853 0.576711 0.904565 O\n0.882013 0.852377 0.341991 O\n",
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"elements": [
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"volume": 658.6513512125568,
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"formula_full": "Zn6 Ni6 As8 O32",
"formula_reduced": "Zn3Ni3(AsO4)4",
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"energy": -321.42561346,
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"spacegroup": 14
},
{
"id": "mp-21650",
"created_at": "2022-09-04T14:48:05.048795Z",
"structure_string": "Li8 Ni4 Ge12 O32\n1.0\n8.305329 0.000000 0.000000\n0.000000 8.305329 0.000000\n0.000000 0.000000 8.305329\nLi Ni Ge O\n8 4 12 32\ndirect\n0.503211 0.503211 0.503211 Li\n0.253211 0.246789 0.753211 Li\n0.753211 0.253211 0.246789 Li\n0.246789 0.753211 0.253211 Li\n0.996789 0.496789 0.003211 Li\n0.003211 0.996789 0.496789 Li\n0.496789 0.003211 0.996789 Li\n0.746789 0.746789 0.746789 Li\n0.125000 0.125000 0.125000 Ni\n0.375000 0.875000 0.625000 Ni\n0.625000 0.375000 0.875000 Ni\n0.875000 0.625000 0.375000 Ni\n0.877445 0.372555 0.625000 Ge\n0.372555 0.625000 0.877445 Ge\n0.627445 0.125000 0.622555 Ge\n0.872555 0.875000 0.122555 Ge\n0.122555 0.872555 0.875000 Ge\n0.622555 0.627445 0.125000 Ge\n0.875000 0.122555 0.872555 Ge\n0.375000 0.377445 0.127445 Ge\n0.625000 0.877445 0.372555 Ge\n0.127445 0.375000 0.377445 Ge\n0.125000 0.622555 0.627445 Ge\n0.377445 0.127445 0.375000 Ge\n0.615870 0.115870 0.384130 O\n0.649544 0.356705 0.623830 O\n0.149544 0.143295 0.376170 O\n0.356705 0.623830 0.649544 O\n0.643295 0.123830 0.850456 O\n0.623830 0.649544 0.356705 O\n0.876170 0.350456 0.856705 O\n0.899544 0.373830 0.393295 O\n0.399544 0.126170 0.606705 O\n0.100456 0.873830 0.106705 O\n0.126170 0.606705 0.399544 O\n0.106705 0.100456 0.873830 O\n0.606705 0.399544 0.126170 O\n0.373830 0.393295 0.899544 O\n0.393295 0.899544 0.373830 O\n0.873830 0.106705 0.100456 O\n0.884130 0.884130 0.884130 O\n0.634130 0.865870 0.134130 O\n0.134130 0.634130 0.865870 O\n0.865870 0.134130 0.634130 O\n0.626170 0.893295 0.600456 O\n0.384130 0.615870 0.115870 O\n0.115870 0.384130 0.615870 O\n0.365870 0.365870 0.365870 O\n0.893295 0.600456 0.626170 O\n0.350456 0.856705 0.876170 O\n0.850456 0.643295 0.123830 O\n0.143295 0.376170 0.149544 O\n0.856705 0.876170 0.350456 O\n0.123830 0.850456 0.643295 O\n0.376170 0.149544 0.143295 O\n0.600456 0.626170 0.893295 O\n",
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"elements": [
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],
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"density": 4.852038894761542,
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"volume": 572.8890516975351,
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"formula_full": "Li8 Ni4 Ge12 O32",
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"energy": -370.61457361,
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},
{
"id": "mp-11905",
"created_at": "2022-09-04T14:48:05.107845Z",
"structure_string": "Li2 Nd4 Ir2 O12\n1.0\n5.840907 0.000000 0.000000\n0.000000 5.451521 0.000000\n0.000000 5.375007 7.784252\nLi Nd Ir O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.073706 0.770333 0.748271 Nd\n0.573706 0.229667 0.751729 Nd\n0.426294 0.770333 0.248271 Nd\n0.926294 0.229667 0.251729 Nd\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.288770 0.267450 0.553083 O\n0.788770 0.732550 0.946917 O\n0.711230 0.732550 0.446917 O\n0.211230 0.267450 0.053083 O\n0.029624 0.647039 0.254170 O\n0.529624 0.352961 0.245830 O\n0.312521 0.848297 0.951535 O\n0.812521 0.151703 0.548465 O\n0.687479 0.151703 0.048465 O\n0.187479 0.848297 0.451535 O\n0.470376 0.647039 0.754170 O\n0.970376 0.352961 0.745830 O\n",
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"formula_full": "Li2 Nd4 Ir2 O12",
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},
{
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"structure_string": "Al2 Cr2 Ni2\n1.0\n-2.157577 2.393641 3.702750\n2.157577 -2.393641 3.702750\n2.157577 2.393641 -3.702750\nAl Cr Ni\n2 2 2\ndirect\n0.360303 0.110303 0.250000 Al\n0.639697 0.889697 0.750000 Al\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
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{
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{
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"structure_string": "K24 Al8 P16\n1.0\n8.946469 0.000000 0.000000\n3.716988 11.355114 0.000000\n4.390703 3.381273 14.263353\nK Al P\n24 8 16\ndirect\n0.344417 0.915585 0.693353 K\n0.655583 0.084415 0.306647 K\n0.818688 0.398635 0.691659 K\n0.181312 0.601365 0.308341 K\n0.810641 0.763028 0.680611 K\n0.189359 0.236972 0.319389 K\n0.225910 0.745289 0.617940 K\n0.774090 0.254711 0.382060 K\n0.160231 0.419173 0.758002 K\n0.839769 0.580827 0.241998 K\n0.983933 0.107601 0.584194 K\n0.016067 0.892399 0.415806 K\n0.533095 0.081983 0.744886 K\n0.466905 0.918017 0.255114 K\n0.485944 0.573304 0.838336 K\n0.514056 0.426696 0.161664 K\n0.031719 0.096043 0.847933 K\n0.968281 0.903957 0.152067 K\n0.508860 0.374492 0.583925 K\n0.491140 0.625508 0.416075 K\n0.314900 0.084056 0.024242 K\n0.685100 0.915944 0.975758 K\n0.820639 0.619502 0.977205 K\n0.179361 0.380498 0.022795 K\n0.154349 0.387394 0.509732 Al\n0.845651 0.612606 0.490268 Al\n0.405817 0.140825 0.508719 Al\n0.594183 0.859175 0.491281 Al\n0.151252 0.777660 0.926378 Al\n0.848748 0.222340 0.073622 Al\n0.640235 0.266597 0.945569 Al\n0.359765 0.733403 0.054431 Al\n0.218071 0.218212 0.641149 P\n0.781929 0.781788 0.358851 P\n0.331036 0.985424 0.462137 P\n0.668964 0.014576 0.537863 P\n0.595356 0.664037 0.603923 P\n0.404644 0.335963 0.396077 P\n0.094615 0.587575 0.540291 P\n0.905385 0.412425 0.459709 P\n0.998187 0.823467 0.819298 P\n0.001813 0.176533 0.180702 P\n0.485634 0.293656 0.843934 P\n0.514366 0.706344 0.156066 P\n0.841805 0.366218 0.929300 P\n0.158195 0.633782 0.070700 P\n0.360753 0.871041 0.909518 P\n0.639247 0.128959 0.090482 P\n",
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{
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"structure_string": "Cu8 C8 S8 N8\n1.0\n6.658893 0.000000 0.000000\n0.000000 7.222703 0.000000\n0.000000 0.000000 11.004753\nCu C S N\n8 8 8 8\ndirect\n0.636316 0.843910 0.684095 Cu\n0.636316 0.343910 0.815905 Cu\n0.863684 0.343910 0.315905 Cu\n0.363684 0.156090 0.315905 Cu\n0.136316 0.156090 0.815905 Cu\n0.363684 0.656090 0.184095 Cu\n0.136316 0.656090 0.684095 Cu\n0.863684 0.843910 0.184095 Cu\n0.639716 0.204570 0.078181 C\n0.860284 0.204570 0.578181 C\n0.860284 0.704570 0.921819 C\n0.139716 0.795430 0.421819 C\n0.639716 0.704570 0.421819 C\n0.360284 0.795430 0.921819 C\n0.360284 0.295430 0.578181 C\n0.139716 0.295430 0.078181 C\n0.173812 0.382478 0.216466 S\n0.826188 0.617522 0.783534 S\n0.673812 0.117522 0.216466 S\n0.826188 0.117522 0.716466 S\n0.326188 0.882478 0.783534 S\n0.673812 0.617522 0.283534 S\n0.326188 0.382478 0.716466 S\n0.173812 0.882478 0.283534 S\n0.382025 0.731908 0.019371 N\n0.882025 0.768092 0.019371 N\n0.882025 0.268092 0.480629 N\n0.617975 0.268092 0.980629 N\n0.117975 0.731908 0.519371 N\n0.617975 0.768092 0.519371 N\n0.382025 0.231908 0.480629 N\n0.117975 0.231908 0.980629 N\n",
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"elements": [
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"formula_full": "Cu8 C8 S8 N8",
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{
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"formula_full": "B8 Te4 O20",
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{
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{
"id": "mp-752805",
"created_at": "2022-09-04T14:48:05.129476Z",
"structure_string": "Li6 Mn3 V1 P6 O24\n1.0\n8.732490 -0.318212 -0.321314\n4.363781 7.334925 -0.259012\n4.288655 2.350123 6.928482\nLi Mn V P O\n6 3 1 6 24\ndirect\n0.024612 0.016749 0.981723 Li\n0.748638 0.162202 0.344315 Li\n0.478410 0.507073 0.493796 Li\n0.262721 0.834736 0.655286 Li\n0.644523 0.278727 0.843169 Li\n0.858851 0.657969 0.261719 Li\n0.141217 0.141268 0.144659 Mn\n0.356309 0.356449 0.359364 Mn\n0.648678 0.652675 0.643439 Mn\n0.855417 0.853778 0.854982 V\n0.055952 0.750091 0.441783 P\n0.448195 0.050240 0.751999 P\n0.749107 0.454783 0.043394 P\n0.247623 0.533305 0.962598 P\n0.546879 0.961680 0.254712 P\n0.950012 0.248458 0.540567 P\n0.123929 0.278804 0.496665 O\n0.312023 0.498199 0.120018 O\n0.068145 0.919255 0.253189 O\n0.539871 0.121838 0.298614 O\n0.241047 0.585694 0.432688 O\n0.017653 0.807337 0.607579 O\n0.261377 0.073144 0.905629 O\n0.447674 0.235395 0.578558 O\n0.601735 0.443364 0.237326 O\n0.176292 0.379390 0.009022 O\n0.094379 0.733195 0.935992 O\n0.376159 0.004746 0.216188 O\n0.607871 0.012857 0.810200 O\n0.897177 0.256724 0.061091 O\n0.819796 0.611363 0.994190 O\n0.403707 0.544277 0.770291 O\n0.564862 0.767795 0.421141 O\n0.733555 0.923004 0.097080 O\n0.954171 0.196666 0.386503 O\n0.768304 0.423210 0.558908 O\n0.475799 0.885935 0.696762 O\n0.917582 0.095390 0.740738 O\n0.679678 0.491834 0.885039 O\n0.900073 0.699401 0.460079 O\n",
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"formula_full": "Li6 Mn3 V1 P6 O24",
"formula_reduced": "Li6Mn3V(PO4)6",
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{
"id": "mp-755597",
"created_at": "2022-09-04T14:48:05.149664Z",
"structure_string": "Ca4 Ce2 O8\n1.0\n3.533024 0.000000 0.000000\n0.000000 5.848510 0.000000\n0.000000 0.000000 10.027016\nCa Ce O\n4 2 8\ndirect\n0.500000 0.061417 0.678509 Ca\n0.500000 0.438583 0.178509 Ca\n0.500000 0.561417 0.821491 Ca\n0.500000 0.938583 0.321491 Ca\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.152502 0.201653 O\n0.500000 0.240320 0.959270 O\n0.500000 0.259680 0.459270 O\n0.000000 0.347498 0.701653 O\n0.000000 0.652502 0.298347 O\n0.500000 0.740320 0.540730 O\n0.500000 0.759680 0.040730 O\n0.000000 0.847498 0.798347 O\n",
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"density": 4.5566532294070745,
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"volume": 207.18749155646358,
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"formula_full": "Ca4 Ce2 O8",
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}
]
}