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{
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{
"id": "mp-1094482",
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"structure_string": "Y1 Mg5\n1.0\n1.631915 -8.551807 0.000000\n1.631915 8.551807 0.000000\n0.000000 0.000000 5.366906\nY Mg\n1 5\ndirect\n0.778636 0.221364 0.000000 Y\n0.999712 0.000288 0.500000 Mg\n0.334269 0.665731 0.500000 Mg\n0.665606 0.334394 0.500000 Mg\n0.109166 0.890834 0.000000 Mg\n0.445944 0.554056 0.000000 Mg\n",
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{
"id": "mp-774814",
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"structure_string": "Li12 Mn8 V12 O48\n1.0\n9.196894 0.000000 0.000000\n0.000000 8.826421 0.000000\n0.000000 8.216287 12.649940\nLi Mn V O\n12 8 12 48\ndirect\n0.910461 0.377487 0.696725 Li\n0.487553 0.716780 0.342255 Li\n0.223595 0.998059 0.180355 Li\n0.723595 0.001941 0.319645 Li\n0.410461 0.622513 0.803275 Li\n0.987553 0.283220 0.157745 Li\n0.012447 0.716780 0.842255 Li\n0.589539 0.377487 0.196725 Li\n0.276405 0.998059 0.680355 Li\n0.776405 0.001941 0.819645 Li\n0.512447 0.283220 0.657745 Li\n0.089539 0.622513 0.303275 Li\n0.972240 0.354487 0.893918 Mn\n0.472240 0.645513 0.606082 Mn\n0.033252 0.871285 0.382163 Mn\n0.533252 0.128715 0.117837 Mn\n0.466748 0.871285 0.882163 Mn\n0.966748 0.128715 0.617837 Mn\n0.527760 0.354487 0.393918 Mn\n0.027760 0.645513 0.106082 Mn\n0.750138 0.554584 0.489308 V\n0.622075 0.261284 0.857286 V\n0.885575 0.964468 0.147760 V\n0.122075 0.738716 0.642714 V\n0.385575 0.035532 0.352240 V\n0.250138 0.445416 0.010692 V\n0.749862 0.554584 0.989308 V\n0.614425 0.964468 0.647760 V\n0.877925 0.261284 0.357286 V\n0.114425 0.035532 0.852240 V\n0.377925 0.738716 0.142714 V\n0.249862 0.445416 0.510692 V\n0.123936 0.610248 0.441254 O\n0.103751 0.167085 0.904196 O\n0.345467 0.462199 0.606423 O\n0.417917 0.870836 0.194186 O\n0.630378 0.517714 0.590061 O\n0.814941 0.282487 0.840273 O\n0.581026 0.148198 0.990116 O\n0.012982 0.870599 0.253644 O\n0.712338 0.981226 0.190804 O\n0.829953 0.768990 0.426920 O\n0.531065 0.462019 0.785425 O\n0.031065 0.537981 0.714575 O\n0.947782 0.182697 0.064281 O\n0.447782 0.817303 0.435719 O\n0.329953 0.231010 0.073080 O\n0.212338 0.018774 0.309196 O\n0.081026 0.851802 0.509884 O\n0.512982 0.129401 0.246356 O\n0.314941 0.717513 0.659727 O\n0.130378 0.482286 0.909939 O\n0.845467 0.537801 0.893577 O\n0.603751 0.832915 0.595804 O\n0.917917 0.129164 0.305814 O\n0.623936 0.389752 0.058746 O\n0.376064 0.610248 0.941254 O\n0.082083 0.870836 0.694186 O\n0.396249 0.167085 0.404196 O\n0.154533 0.462199 0.106423 O\n0.869622 0.517714 0.090061 O\n0.685059 0.282487 0.340273 O\n0.487018 0.870599 0.753644 O\n0.918974 0.148198 0.490116 O\n0.787662 0.981226 0.690804 O\n0.670047 0.768990 0.926920 O\n0.552218 0.182697 0.564281 O\n0.052218 0.817303 0.935719 O\n0.968935 0.462019 0.285425 O\n0.468935 0.537981 0.214575 O\n0.170047 0.231010 0.573080 O\n0.287662 0.018774 0.809196 O\n0.987018 0.129401 0.746356 O\n0.418974 0.851802 0.009884 O\n0.185059 0.717513 0.159727 O\n0.369622 0.482286 0.409939 O\n0.582083 0.129164 0.805814 O\n0.654533 0.537801 0.393577 O\n0.896249 0.832915 0.095804 O\n0.876064 0.389752 0.558746 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.0758155940761305,
"density_atomic": 0.0779068602271759,
"volume": 1026.867207415631,
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"formula_full": "Li12 Mn8 V12 O48",
"formula_reduced": "Li3Mn2V3O12",
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"energy": -627.08328333,
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"spacegroup": 14
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{
"id": "mp-1186332",
"created_at": "2022-09-04T14:42:04.025990Z",
"structure_string": "Nd2 Tm6\n1.0\n3.599731 -6.234917 0.000000\n3.599731 6.234917 0.000000\n0.000000 0.000000 5.679403\nNd Tm\n2 6\ndirect\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.835590 0.164410 0.750000 Tm\n0.328819 0.164410 0.750000 Tm\n0.835590 0.671181 0.750000 Tm\n0.164410 0.835590 0.250000 Tm\n0.671181 0.835590 0.250000 Tm\n0.164410 0.328819 0.250000 Tm\n",
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"formula_full": "Nd2 Tm6",
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{
"id": "mp-1175432",
"created_at": "2022-09-04T14:42:04.026770Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.887157 0.000000 0.000000\n-0.322532 5.886739 0.000000\n-0.128184 -0.109775 8.090316\nLi Mn Co O\n9 2 5 16\ndirect\n0.254780 0.754153 0.741915 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.255223 0.246441 0.743278 Li\n0.745220 0.245847 0.258085 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.744777 0.753559 0.256722 Li\n0.500000 0.000000 0.500000 Li\n0.744836 0.756347 0.746804 Mn\n0.255164 0.243653 0.253196 Mn\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.744798 0.253915 0.746402 Co\n0.255202 0.746085 0.253598 Co\n0.000000 0.500000 0.000000 Co\n0.996421 0.984486 0.759047 O\n0.744004 0.739266 0.512782 O\n0.234008 0.735400 0.015383 O\n0.968113 0.513344 0.761100 O\n0.498303 0.477727 0.259461 O\n0.238016 0.235320 0.007711 O\n0.727294 0.270098 0.518432 O\n0.466446 0.006597 0.248434 O\n0.501697 0.522273 0.740539 O\n0.255996 0.260734 0.487218 O\n0.765992 0.264600 0.984617 O\n0.533554 0.993403 0.751566 O\n0.003579 0.015514 0.240953 O\n0.761984 0.764680 0.992289 O\n0.272706 0.729902 0.481568 O\n0.031887 0.486656 0.238900 O\n",
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"volume": 280.37925913769675,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1216610",
"created_at": "2022-09-04T14:42:10.925726Z",
"structure_string": "Tm1 Al1 Cu4\n1.0\n2.556547 -4.428069 0.000000\n2.556547 4.428069 0.000000\n0.000000 0.000000 4.033320\nTm Al Cu\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Tm\n0.666667 0.333333 0.000000 Al\n0.000000 0.000000 0.000000 Cu\n0.331896 0.165948 0.500000 Cu\n0.834052 0.165948 0.500000 Cu\n0.834052 0.668104 0.500000 Cu\n",
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{
"id": "mp-29447",
"created_at": "2022-09-04T14:42:04.041183Z",
"structure_string": "Bi12 Br4 O16\n1.0\n5.819172 0.000000 0.000000\n0.000000 5.840691 0.000000\n0.000000 0.000000 19.309415\nBi Br O\n12 4 16\ndirect\n0.299788 0.701822 0.640709 Bi\n0.799788 0.298178 0.640709 Bi\n0.700212 0.201822 0.140709 Bi\n0.799788 0.201822 0.859291 Bi\n0.700212 0.298178 0.359291 Bi\n0.200212 0.701822 0.359291 Bi\n0.299788 0.798178 0.859291 Bi\n0.200212 0.798178 0.140709 Bi\n0.750000 0.798688 0.500000 Bi\n0.750000 0.701312 0.000000 Bi\n0.250000 0.201312 0.500000 Bi\n0.250000 0.298688 0.000000 Bi\n0.728893 0.750000 0.250000 Br\n0.271107 0.250000 0.750000 Br\n0.771107 0.750000 0.750000 Br\n0.228893 0.250000 0.250000 Br\n0.072318 0.931930 0.436014 O\n0.427682 0.931930 0.563986 O\n0.072318 0.568070 0.063986 O\n0.427682 0.568070 0.936014 O\n0.927682 0.068070 0.563986 O\n0.572318 0.068070 0.436014 O\n0.927682 0.431930 0.936014 O\n0.572318 0.431930 0.063986 O\n0.983834 0.457306 0.412091 O\n0.483834 0.957306 0.087909 O\n0.983834 0.042694 0.087909 O\n0.516166 0.042694 0.912091 O\n0.016166 0.542694 0.587909 O\n0.483834 0.542694 0.412091 O\n0.016166 0.957306 0.912091 O\n0.516166 0.457306 0.587909 O\n",
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"formula_full": "Bi12 Br4 O16",
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{
"id": "mp-782666",
"created_at": "2022-09-04T14:42:04.044538Z",
"structure_string": "Mn8 O12 F4\n1.0\n0.000000 0.000000 -6.031221\n4.486027 4.486027 0.000000\n4.692120 -4.692120 3.015610\nMn O F\n8 12 4\ndirect\n0.001336 0.000000 0.000097 Mn\n0.498762 0.000000 0.000097 Mn\n0.501297 0.000000 0.502594 Mn\n0.753092 0.500000 0.006184 Mn\n0.996908 0.000000 0.493816 Mn\n0.248703 0.500000 0.997406 Mn\n0.748664 0.500000 0.499903 Mn\n0.251238 0.500000 0.499903 Mn\n0.843691 0.000000 0.187381 O\n0.001755 0.308866 0.000588 O\n0.498832 0.308866 0.000588 O\n0.251168 0.191134 0.499412 O\n0.001755 0.691134 0.000588 O\n0.498832 0.691134 0.000588 O\n0.748245 0.191134 0.499412 O\n0.156138 0.000000 0.812277 O\n0.906309 0.500000 0.312619 O\n0.593862 0.500000 0.687723 O\n0.251168 0.808866 0.499412 O\n0.748245 0.808866 0.499412 O\n0.358889 0.000000 0.217779 F\n0.391111 0.500000 0.282221 F\n0.642855 0.000000 0.785711 F\n0.107145 0.500000 0.714289 F\n",
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{
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{
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{
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{
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"spacegroup": 6
},
{
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"created_at": "2022-09-04T14:42:04.064627Z",
"structure_string": "Ce4 Zn10 Sn2\n1.0\n2.215550 -8.225207 0.000000\n2.215550 8.225207 0.000000\n0.000000 0.000000 8.935714\nCe Zn Sn\n4 10 2\ndirect\n0.207731 0.792269 0.250000 Ce\n0.792269 0.207731 0.750000 Ce\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.814284 0.185716 0.393947 Zn\n0.185716 0.814284 0.606053 Zn\n0.814284 0.185716 0.106053 Zn\n0.185716 0.814284 0.893947 Zn\n0.656980 0.343020 0.483433 Zn\n0.343020 0.656980 0.516567 Zn\n0.656980 0.343020 0.016567 Zn\n0.343020 0.656980 0.983433 Zn\n0.394934 0.605066 0.250000 Zn\n0.605066 0.394934 0.750000 Zn\n0.556366 0.443634 0.250000 Sn\n0.443634 0.556366 0.750000 Sn\n",
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"chemical_system": "Ce-Sn-Zn",
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]
}