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{
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{
"id": "mp-1247282",
"created_at": "2022-09-04T14:48:05.312057Z",
"structure_string": "Mg8 Zr2 N8\n1.0\n5.640280 0.048566 -0.252904\n2.146057 5.270211 0.054582\n1.221295 2.508758 7.995365\nMg Zr N\n8 2 8\ndirect\n0.718104 0.616618 0.216896 Mg\n0.281896 0.383382 0.783104 Mg\n0.757280 0.236334 0.999772 Mg\n0.242720 0.763666 0.000228 Mg\n0.740509 0.481915 0.571558 Mg\n0.259491 0.518085 0.428442 Mg\n0.254834 0.922028 0.580990 Mg\n0.745166 0.077972 0.419010 Mg\n0.729842 0.827470 0.782382 Zr\n0.270158 0.172530 0.217618 Zr\n0.994733 0.700067 0.600306 N\n0.005267 0.299933 0.399694 N\n0.846643 0.834103 0.005320 N\n0.153357 0.165897 0.994680 N\n0.492825 0.612305 0.804418 N\n0.507175 0.387695 0.195582 N\n0.477447 0.798500 0.382589 N\n0.522553 0.201500 0.617411 N\n",
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{
"id": "mp-759171",
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"structure_string": "Mn12 O5 F19\n1.0\n4.855469 0.000000 0.000000\n0.101117 5.833517 0.000000\n0.054356 0.168074 15.968301\nMn O F\n12 5 19\ndirect\n0.015775 0.827842 0.411336 Mn\n0.975765 0.164568 0.237720 Mn\n0.012662 0.835537 0.080095 Mn\n0.954665 0.828407 0.751119 Mn\n0.994446 0.145760 0.587679 Mn\n0.006787 0.159800 0.917308 Mn\n0.521535 0.683722 0.586880 Mn\n0.495325 0.656911 0.918338 Mn\n0.485526 0.662981 0.255611 Mn\n0.515798 0.348664 0.082652 Mn\n0.481204 0.350168 0.416309 Mn\n0.502682 0.359875 0.751770 Mn\n0.784438 0.892212 0.645570 O\n0.777176 0.121044 0.129212 O\n0.694498 0.623102 0.807655 O\n0.300110 0.608526 0.028374 O\n0.282483 0.597354 0.366946 O\n0.776022 0.888736 0.304330 F\n0.775968 0.876511 0.970374 F\n0.755958 0.112587 0.468656 F\n0.754977 0.122330 0.810585 F\n0.744752 0.610957 0.146073 F\n0.728408 0.378116 0.309665 F\n0.736313 0.604885 0.473890 F\n0.732554 0.390526 0.639643 F\n0.738483 0.389055 0.974542 F\n0.282513 0.382648 0.189840 F\n0.270500 0.379768 0.530937 F\n0.268431 0.392517 0.863102 F\n0.256613 0.611815 0.691551 F\n0.225344 0.887815 0.191786 F\n0.236064 0.897082 0.523669 F\n0.225723 0.115805 0.352811 F\n0.259308 0.105962 0.024028 F\n0.200147 0.869236 0.856043 F\n0.231049 0.117173 0.703904 F\n",
"nsites": 36,
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"elements": [
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"chemical_system": "F-Mn-O",
"density": 4.039331835318895,
"density_atomic": 0.07959433101000749,
"volume": 452.29351818377216,
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"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
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"energy": -266.38413707,
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"spacegroup": 1
},
{
"id": "mp-1023124",
"created_at": "2022-09-04T14:48:05.314709Z",
"structure_string": "Co2 Mo1 S4\n1.0\n-2.523376 2.523376 5.155096\n2.523376 -2.523376 5.155096\n2.523376 2.523376 -5.155096\nCo Mo S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.750000 0.250000 0.500000 Mo\n0.888015 0.375651 0.017746 S\n0.624349 0.642095 0.512364 S\n0.129731 0.111985 0.487636 S\n0.357905 0.870269 0.982254 S\n",
"nsites": 7,
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"elements": [
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],
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"density": 4.326122539913492,
"density_atomic": 0.053313519701715446,
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"formula_full": "Co2 Mo1 S4",
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"formula_anonymous": "AB2C4",
"energy": -45.67513341,
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},
{
"id": "mp-974883",
"created_at": "2022-09-04T14:48:05.314835Z",
"structure_string": "Rb3 Na1\n1.0\n0.000000 5.274499 5.274499\n5.274499 0.000000 5.274499\n5.274499 5.274499 0.000000\nRb Na\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
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"elements": [
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"density": 1.5808521088622727,
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"volume": 293.47670786518006,
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"formula_full": "Rb3 Na1",
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"spacegroup": 225
},
{
"id": "mp-780239",
"created_at": "2022-09-04T14:48:05.328909Z",
"structure_string": "Na12 Sn4 B8 S2 O32\n1.0\n0.000000 7.097355 7.097355\n7.097355 0.000000 7.097355\n7.097355 7.097355 0.000000\nNa Sn B S O\n12 4 8 2 32\ndirect\n0.286495 0.713505 0.713505 Na\n0.963505 0.963505 0.536495 Na\n0.713505 0.286495 0.713505 Na\n0.286495 0.713505 0.286495 Na\n0.536495 0.536495 0.963505 Na\n0.536495 0.963505 0.963505 Na\n0.713505 0.286495 0.286495 Na\n0.713505 0.713505 0.286495 Na\n0.963505 0.536495 0.963505 Na\n0.536495 0.963505 0.536495 Na\n0.286495 0.286495 0.713505 Na\n0.963505 0.536495 0.536495 Na\n0.625000 0.125000 0.125000 Sn\n0.125000 0.625000 0.125000 Sn\n0.125000 0.125000 0.625000 Sn\n0.125000 0.125000 0.125000 Sn\n0.272844 0.909052 0.909052 B\n0.909052 0.909052 0.909052 B\n0.909052 0.272844 0.909052 B\n0.909052 0.909052 0.272844 B\n0.340948 0.340948 0.977156 B\n0.340948 0.340948 0.340948 B\n0.340948 0.977156 0.340948 B\n0.977156 0.340948 0.340948 B\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.217515 0.973227 0.490702 O\n0.973227 0.217515 0.318555 O\n0.276773 0.931445 0.759298 O\n0.276773 0.759298 0.032485 O\n0.560829 0.560829 0.317512 O\n0.931445 0.032485 0.759298 O\n0.032485 0.759298 0.931445 O\n0.560829 0.560829 0.560829 O\n0.560829 0.317512 0.560829 O\n0.931445 0.276773 0.032485 O\n0.759298 0.276773 0.931445 O\n0.317512 0.560829 0.560829 O\n0.032485 0.931445 0.276773 O\n0.759298 0.931445 0.032485 O\n0.931445 0.759298 0.276773 O\n0.490702 0.217515 0.973227 O\n0.759298 0.032485 0.276773 O\n0.318555 0.490702 0.973227 O\n0.490702 0.318555 0.217515 O\n0.217515 0.318555 0.973227 O\n0.932488 0.689171 0.689171 O\n0.490702 0.973227 0.318555 O\n0.318555 0.973227 0.217515 O\n0.689171 0.689171 0.689171 O\n0.689171 0.932488 0.689171 O\n0.217515 0.490702 0.318555 O\n0.318555 0.217515 0.490702 O\n0.689171 0.689171 0.932488 O\n0.973227 0.490702 0.217515 O\n0.973227 0.318555 0.490702 O\n0.276773 0.032485 0.931445 O\n0.032485 0.276773 0.759298 O\n",
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],
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"density": 3.28222841735364,
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"volume": 715.022291293656,
"volume_molar": 7.424077387427792,
"formula_full": "Na12 Sn4 B8 S2 O32",
"formula_reduced": "Na6Sn2B4SO16",
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"energy": -392.36988747,
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"spacegroup": 203
},
{
"id": "mp-1202353",
"created_at": "2022-09-04T14:48:05.329511Z",
"structure_string": "K16 P8 S24\n1.0\n12.083078 0.000000 0.000000\n0.000000 8.517365 0.000000\n0.000000 0.359124 13.482829\nK P S\n16 8 24\ndirect\n0.735567 0.224446 0.087758 K\n0.235567 0.275554 0.912242 K\n0.264433 0.775554 0.912242 K\n0.764433 0.724446 0.087758 K\n0.431427 0.838864 0.176895 K\n0.931427 0.661136 0.823105 K\n0.568573 0.161136 0.823105 K\n0.068573 0.338864 0.176895 K\n0.302946 0.640208 0.564777 K\n0.802946 0.859792 0.435223 K\n0.697054 0.359792 0.435223 K\n0.197054 0.140208 0.564777 K\n0.112937 0.785335 0.297811 K\n0.612937 0.714665 0.702189 K\n0.887063 0.214665 0.702189 K\n0.387063 0.285335 0.297811 K\n0.495224 0.927701 0.429217 P\n0.995224 0.572299 0.570783 P\n0.504776 0.072299 0.570783 P\n0.004776 0.427701 0.429217 P\n0.030957 0.937079 0.071209 P\n0.530957 0.562921 0.928791 P\n0.969043 0.062921 0.928791 P\n0.469043 0.437079 0.071209 P\n0.312502 0.518913 0.094820 S\n0.812502 0.981087 0.905180 S\n0.687498 0.481087 0.905180 S\n0.187498 0.018913 0.094820 S\n0.030078 0.702305 0.045178 S\n0.530078 0.797695 0.954822 S\n0.969922 0.297695 0.954822 S\n0.469922 0.202305 0.045178 S\n0.574589 0.498160 0.181844 S\n0.074589 0.001840 0.818156 S\n0.425411 0.501840 0.818156 S\n0.925411 0.998160 0.181844 S\n0.406199 0.962567 0.674323 S\n0.906199 0.537433 0.325677 S\n0.593801 0.037433 0.325677 S\n0.093801 0.462567 0.674323 S\n0.045303 0.794081 0.535684 S\n0.545303 0.705919 0.464316 S\n0.954697 0.205919 0.464316 S\n0.454697 0.294081 0.535684 S\n0.331710 0.938829 0.390260 S\n0.831710 0.561171 0.609740 S\n0.668290 0.061171 0.609740 S\n0.168290 0.438829 0.390260 S\n",
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{
"id": "mp-1233215",
"created_at": "2022-09-04T14:48:05.329956Z",
"structure_string": "Rb1 Mg1 Cu2 H3 S2 O10\n1.0\n-4.569596 -2.785425 2.513835\n5.054952 -3.603550 -2.785336\n4.145822 -3.239468 5.781221\nRb Mg Cu H S O\n1 1 2 3 2 10\ndirect\n0.484197 0.993278 0.496688 Rb\n0.238308 0.231779 0.013389 Mg\n0.966168 0.516510 0.031154 Cu\n0.511326 0.811784 0.981951 Cu\n0.757664 0.540717 0.747242 H\n0.211506 0.426201 0.260218 H\n0.696532 0.649717 0.881195 H\n0.074830 0.237031 0.703951 S\n0.914951 0.774963 0.306428 S\n0.764740 0.107646 0.766394 O\n0.196153 0.446772 0.766317 O\n0.225216 0.941215 0.209189 O\n0.792991 0.542121 0.278185 O\n0.692520 0.499622 0.885523 O\n0.242317 0.469801 0.122978 O\n0.148108 0.063833 0.813199 O\n0.819007 0.934233 0.205407 O\n0.171557 0.321185 0.500351 O\n0.857700 0.722987 0.509242 O\n",
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"formula_full": "Rb1 Mg1 Cu2 H3 S2 O10",
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{
"id": "mp-1206081",
"created_at": "2022-09-04T14:48:05.330119Z",
"structure_string": "Tm2 Sn2 Pt4\n1.0\n-2.368393 -4.102178 0.000000\n-2.368393 4.102178 0.000000\n0.000000 0.000000 -8.456086\nTm Sn Pt\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.410211 Pt\n0.333333 0.666667 0.589789 Pt\n0.333333 0.666667 0.910211 Pt\n0.666667 0.333333 0.089789 Pt\n",
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{
"id": "mp-1516776",
"created_at": "2022-09-04T14:48:05.333997Z",
"structure_string": "Ca4 Bi2 W2 O12\n1.0\n5.807144 0.000000 -0.000000\n0.000000 5.807144 -0.000000\n0.000000 0.000000 8.574802\nCa Bi W O\n4 2 2 12\ndirect\n0.500000 0.000000 0.750000 Ca\n-0.000000 0.500000 0.750000 Ca\n0.500000 -0.000000 0.250000 Ca\n0.000000 0.500000 0.250000 Ca\n0.500000 0.500000 0.500000 Bi\n-0.000000 -0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 W\n-0.000000 -0.000000 0.500000 W\n0.500000 0.500000 0.765166 O\n0.000000 0.000000 0.734834 O\n0.500000 0.500000 0.234834 O\n-0.000000 0.000000 0.265166 O\n0.685457 0.140428 0.500000 O\n0.314543 0.859572 0.500000 O\n0.859572 0.685457 0.500000 O\n0.140428 0.314543 0.500000 O\n0.814543 0.640428 -0.000000 O\n0.185457 0.359572 0.000000 O\n0.640428 0.185457 0.000000 O\n0.359572 0.814543 -0.000000 O\n",
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{
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