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{
"id": "mp-1214068",
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"structure_string": "Cr3 Cd1 F6\n1.0\n-3.500910 -5.314742 0.435376\n-4.028936 5.596584 -0.473865\n0.257199 0.881196 -15.332469\nCr Cd F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cd\n0.972765 0.279902 0.923359 F\n0.027235 0.720098 0.076641 F\n0.915700 0.948715 0.611906 F\n0.084300 0.051285 0.388094 F\n0.665275 0.786368 0.953999 F\n0.334725 0.213632 0.046001 F\n",
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{
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"structure_string": "Co3 Ge2\n1.0\n1.965041 -3.403551 0.000000\n1.965041 3.403551 0.000000\n0.000000 0.000000 4.871540\nCo Ge\n3 2\ndirect\n0.000000 0.000000 0.241852 Co\n0.000000 0.000000 0.758148 Co\n0.333333 0.666667 0.500000 Co\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n",
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"formula_full": "Co3 Ge2",
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{
"id": "mp-780556",
"created_at": "2022-09-04T14:42:51.046670Z",
"structure_string": "Co10 O5 F15\n1.0\n4.709450 0.000000 0.000000\n0.216285 5.663771 0.000000\n0.486521 2.527577 13.070247\nCo O F\n10 5 15\ndirect\n0.484388 0.511553 0.005879 Co\n0.507470 0.696318 0.397360 Co\n0.487842 0.300852 0.604241 Co\n0.499287 0.100371 0.199355 Co\n0.539840 0.888317 0.786386 Co\n0.999397 0.199100 0.400593 Co\n0.975630 0.413536 0.806245 Co\n0.996711 0.602295 0.201259 Co\n0.020238 0.787069 0.595214 Co\n0.001399 0.003083 0.998629 Co\n0.703052 0.967290 0.662616 O\n0.701737 0.580774 0.862189 O\n0.700005 0.781976 0.258345 O\n0.295137 0.424316 0.139511 O\n0.298446 0.619823 0.540630 O\n0.799668 0.279130 0.260645 F\n0.802787 0.086058 0.858519 F\n0.800740 0.688374 0.059806 F\n0.802513 0.880105 0.461741 F\n0.810016 0.472061 0.663089 F\n0.690404 0.185778 0.058337 F\n0.693929 0.379107 0.462972 F\n0.289693 0.214634 0.747816 F\n0.308569 0.830153 0.929750 F\n0.306999 0.018712 0.339870 F\n0.197679 0.922710 0.138597 F\n0.192840 0.324848 0.938115 F\n0.193026 0.116801 0.541528 F\n0.204820 0.707165 0.740132 F\n0.195739 0.517692 0.340632 F\n",
"nsites": 30,
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"elements": [
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],
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"density_atomic": 0.08605212194341753,
"volume": 348.6259179027115,
"volume_molar": 6.998247833981109,
"formula_full": "Co10 O5 F15",
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"spacegroup": 1
},
{
"id": "mp-775905",
"created_at": "2022-09-04T14:42:51.058987Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n6.909428 0.000000 0.000000\n0.000000 5.135021 0.000000\n0.000000 0.164473 16.304084\nLi Mn P O\n8 4 8 28\ndirect\n0.469550 0.256893 0.258184 Li\n0.030450 0.256893 0.758184 Li\n0.704594 0.233054 0.992775 Li\n0.795406 0.233054 0.492775 Li\n0.204594 0.766946 0.507225 Li\n0.295406 0.766946 0.007225 Li\n0.969550 0.743107 0.241816 Li\n0.530450 0.743107 0.741816 Li\n0.079107 0.243830 0.131079 Mn\n0.420893 0.243830 0.631079 Mn\n0.579107 0.756170 0.368921 Mn\n0.920893 0.756170 0.868921 Mn\n0.286886 0.249227 0.427189 P\n0.213114 0.249227 0.927189 P\n0.904901 0.243586 0.334405 P\n0.595099 0.243586 0.834405 P\n0.404901 0.756414 0.165595 P\n0.095099 0.756414 0.665595 P\n0.786886 0.750773 0.072811 P\n0.713114 0.750773 0.572811 P\n0.817525 0.455097 0.075902 O\n0.682475 0.455097 0.575902 O\n0.751086 0.407703 0.377035 O\n0.748914 0.407703 0.877035 O\n0.010715 0.378134 0.262971 O\n0.489285 0.378134 0.762971 O\n0.054679 0.194218 0.411841 O\n0.445321 0.194218 0.911841 O\n0.190711 0.124022 0.012395 O\n0.309289 0.124022 0.512395 O\n0.396561 0.104156 0.360576 O\n0.103439 0.104156 0.860576 O\n0.329933 0.027625 0.187229 O\n0.170067 0.027625 0.687229 O\n0.829933 0.972375 0.312771 O\n0.670067 0.972375 0.812771 O\n0.896561 0.895844 0.139424 O\n0.603439 0.895844 0.639424 O\n0.690711 0.875978 0.487605 O\n0.809289 0.875978 0.987605 O\n0.554679 0.805782 0.088159 O\n0.945321 0.805782 0.588159 O\n0.510715 0.621866 0.237029 O\n0.989285 0.621866 0.737029 O\n0.251086 0.592297 0.122965 O\n0.248914 0.592297 0.622965 O\n0.317525 0.544903 0.424098 O\n0.182475 0.544903 0.924098 O\n",
"nsites": 48,
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"elements": [
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"P",
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],
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"density": 2.7874784649035234,
"density_atomic": 0.08297753201926682,
"volume": 578.4698439675782,
"volume_molar": 7.257555887058319,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -360.59583296,
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"updated_at": "2021-11-28T01:35:53.047000Z",
"spacegroup": 14
},
{
"id": "mp-1375814",
"created_at": "2022-09-04T14:42:51.066813Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-6.481944 0.000000 0.000000\n2.004730 6.199544 0.000000\n-0.318269 -3.319014 -7.095782\nLi Mn Co O\n9 2 5 16\ndirect\n0.190298 0.692817 0.936342 Li\n0.686519 0.193233 0.437061 Li\n0.313481 0.806767 0.562939 Li\n0.809702 0.307183 0.063658 Li\n0.437309 0.935797 0.186048 Li\n0.929166 0.439326 0.676420 Li\n0.562691 0.064203 0.813952 Li\n0.070834 0.560674 0.323580 Li\n0.500000 0.500000 0.500000 Li\n0.250827 0.245042 0.254931 Mn\n0.749173 0.754958 0.745069 Mn\n0.377465 0.373710 0.866711 Co\n0.875956 0.874779 0.374805 Co\n0.000000 0.000000 0.000000 Co\n0.622535 0.626290 0.133289 Co\n0.124044 0.125221 0.625195 Co\n0.342989 0.575442 0.209538 O\n0.850862 0.081152 0.716143 O\n0.482923 0.716827 0.838096 O\n0.976552 0.204703 0.338644 O\n0.623031 0.838207 0.487086 O\n0.113388 0.319445 0.990523 O\n0.732817 0.967624 0.087062 O\n0.214701 0.438600 0.610921 O\n0.023448 0.795297 0.661356 O\n0.517077 0.283173 0.161904 O\n0.149138 0.918848 0.283857 O\n0.657011 0.424558 0.790462 O\n0.267183 0.032376 0.912938 O\n0.785299 0.561400 0.389079 O\n0.376969 0.161793 0.512914 O\n0.886612 0.680555 0.009477 O\n",
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"O"
],
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"density": 4.210396432159484,
"density_atomic": 0.11222372824875448,
"volume": 285.1446881988182,
"volume_molar": 5.366192029061231,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"spacegroup": 2
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{
"id": "mp-1233211",
"created_at": "2022-09-04T14:42:51.073595Z",
"structure_string": "K2 Ca1 Nd4 Nb2 O12\n1.0\n5.866246 -0.000755 0.000335\n-2.934020 6.244659 -1.884289\n0.000547 -0.136584 9.145761\nK Ca Nd Nb O\n2 1 4 2 12\ndirect\n0.117432 0.235000 0.490193 K\n0.887296 0.774940 0.509876 K\n0.651674 0.302312 0.979178 Ca\n0.131465 0.262143 0.912873 Nd\n0.568933 0.137863 0.235409 Nd\n0.402936 0.805902 0.793606 Nd\n0.896940 0.793978 0.074947 Nd\n0.661942 0.323456 0.684031 Nb\n0.326560 0.652540 0.288462 Nb\n0.995691 0.531951 0.841752 O\n0.214013 0.893373 0.290978 O\n0.270291 0.014964 0.002541 O\n0.772389 0.097948 0.721535 O\n0.679819 0.893870 0.291170 O\n0.744678 0.014794 0.002604 O\n0.325762 0.097788 0.721338 O\n0.994882 0.469625 0.154532 O\n0.681663 0.362859 0.489522 O\n0.319499 0.638301 0.490832 O\n0.475914 0.470117 0.154473 O\n0.536469 0.531834 0.841577 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 5.342778254758679,
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"formula_full": "K2 Ca1 Nd4 Nb2 O12",
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{
"id": "mp-778056",
"created_at": "2022-09-04T14:42:51.076211Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.777485 -9.241280 0.000000\n4.463645 4.463760 0.000000\n0.000000 0.000000 2.986670\nMn O F\n6 10 2\ndirect\n0.022909 0.011450 0.000000 Mn\n0.341996 0.170951 0.500000 Mn\n0.991390 0.495692 0.500000 Mn\n0.666712 0.333405 0.000000 Mn\n0.310448 0.655166 0.000000 Mn\n0.666664 0.833377 0.500000 Mn\n0.141960 0.071025 0.500000 O\n0.996920 0.301552 0.000000 O\n0.336417 0.365056 0.000000 O\n0.996965 0.695370 0.000000 O\n0.666633 0.028870 0.000000 O\n0.539527 0.269706 0.500000 O\n0.191391 0.595653 0.500000 O\n0.793870 0.396986 0.500000 O\n0.666621 0.637841 0.000000 O\n0.336342 0.971248 0.000000 O\n0.449269 0.724562 0.500000 F\n0.883967 0.942089 0.500000 F\n",
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"density": 4.687908551581285,
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"volume": 186.89188984927637,
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"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
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"energy": -143.3084431,
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"updated_at": "2021-11-28T01:35:54.693000Z",
"spacegroup": 65
},
{
"id": "mp-558745",
"created_at": "2022-09-04T14:42:51.081200Z",
"structure_string": "Rb8 Np2 S4 Cl2 O20\n1.0\n4.668140 0.000000 0.000000\n0.000000 10.744180 0.000000\n0.000000 3.319140 14.600822\nRb Np S Cl O\n8 2 4 2 20\ndirect\n0.765184 0.059194 0.105519 Rb\n0.229471 0.435858 0.129327 Rb\n0.234816 0.940806 0.894481 Rb\n0.229471 0.064142 0.370673 Rb\n0.765184 0.440806 0.394481 Rb\n0.234816 0.559194 0.605519 Rb\n0.770529 0.935858 0.629327 Rb\n0.770529 0.564142 0.870673 Rb\n0.738148 0.250000 0.750000 Np\n0.261852 0.750000 0.250000 Np\n0.344409 0.226849 0.574300 S\n0.655591 0.773151 0.425700 S\n0.344409 0.273151 0.925700 S\n0.655591 0.726849 0.074300 S\n0.268226 0.750000 0.750000 Cl\n0.731774 0.250000 0.250000 Cl\n0.738088 0.426463 0.715692 O\n0.744686 0.601104 0.059661 O\n0.255314 0.398896 0.940339 O\n0.741641 0.667841 0.502368 O\n0.258359 0.332159 0.497632 O\n0.255314 0.101104 0.559661 O\n0.335385 0.770631 0.412941 O\n0.228152 0.250599 0.835522 O\n0.741641 0.832159 0.997632 O\n0.771848 0.750599 0.335522 O\n0.744686 0.898896 0.440339 O\n0.228152 0.249401 0.664478 O\n0.664615 0.270631 0.912941 O\n0.335385 0.729369 0.087059 O\n0.771848 0.749401 0.164478 O\n0.664615 0.229369 0.587059 O\n0.261912 0.573537 0.284308 O\n0.258359 0.167841 0.002368 O\n0.738088 0.073537 0.784308 O\n0.261912 0.926463 0.215692 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.802426915992299,
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"volume": 732.3091394944616,
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"formula_full": "Rb8 Np2 S4 Cl2 O20",
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"energy": -241.94989471,
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"spacegroup": 13
},
{
"id": "mp-774621",
"created_at": "2022-09-04T14:42:51.097272Z",
"structure_string": "Li10 Mn2 O8\n1.0\n6.623327 0.179491 0.000065\n0.179494 6.623329 -0.000021\n0.000045 -0.000015 4.606918\nLi Mn O\n10 2 8\ndirect\n0.038204 0.955366 0.776406 Li\n0.218207 0.277498 0.676238 Li\n0.277501 0.218195 0.176230 Li\n0.455361 0.538209 0.723603 Li\n0.480952 0.980958 0.749984 Li\n0.538203 0.455357 0.223600 Li\n0.718210 0.777497 0.323774 Li\n0.777495 0.718215 0.823769 Li\n0.955368 0.038205 0.276406 Li\n0.980951 0.480944 0.249977 Li\n0.253694 0.753691 0.250011 Mn\n0.753716 0.253728 0.749990 Mn\n0.006289 0.236898 0.962756 O\n0.236891 0.006274 0.462751 O\n0.266568 0.482291 0.392286 O\n0.482311 0.266581 0.892276 O\n0.506283 0.736885 0.037265 O\n0.766581 0.982320 0.607719 O\n0.736890 0.506298 0.537246 O\n0.982303 0.766572 0.107711 O\n",
"nsites": 20,
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"elements": [
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"density": 2.5266278323186673,
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"volume": 201.9500378937839,
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"formula_full": "Li10 Mn2 O8",
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{
"id": "mp-1199099",
"created_at": "2022-09-04T14:42:51.099428Z",
"structure_string": "Cu3 P4 H24 C6 N2 O16\n1.0\n7.359763 0.139573 -1.820350\n-2.892184 7.229105 -2.539164\n-0.031221 -0.100297 10.277815\nCu P H C N O\n3 4 24 6 2 16\ndirect\n0.500000 0.500000 0.000000 Cu\n0.631527 0.919742 0.938110 Cu\n0.368473 0.080258 0.061890 Cu\n0.453970 0.113622 0.763957 P\n0.546030 0.886378 0.236043 P\n0.896680 0.727503 0.865039 P\n0.103320 0.272497 0.134961 P\n0.774596 0.552953 0.230952 H\n0.225404 0.447047 0.769048 H\n0.762162 0.370136 0.099144 H\n0.237838 0.629864 0.900856 H\n0.030747 0.783223 0.445721 H\n0.969253 0.216777 0.554279 H\n0.839995 0.822818 0.389428 H\n0.160005 0.177182 0.610572 H\n0.697038 0.443986 0.784113 H\n0.302962 0.556014 0.215887 H\n0.792486 0.163757 0.790864 H\n0.207514 0.836243 0.209136 H\n0.637432 0.028327 0.603081 H\n0.362568 0.971673 0.396919 H\n0.854588 0.787558 0.641581 H\n0.145412 0.212442 0.358419 H\n0.967060 0.993353 0.806429 H\n0.032940 0.006647 0.193571 H\n0.517711 0.699293 0.520406 H\n0.482289 0.300707 0.479594 H\n0.500655 0.596614 0.649397 H\n0.499345 0.403386 0.350603 H\n0.360335 0.736613 0.622877 H\n0.639665 0.263387 0.377123 H\n0.655049 0.050620 0.717666 C\n0.344951 0.949380 0.282334 C\n0.851119 0.856875 0.751449 C\n0.148881 0.143125 0.248551 C\n0.498908 0.717704 0.626332 C\n0.501092 0.282296 0.373668 C\n0.661752 0.882537 0.741554 N\n0.338248 0.117463 0.258446 N\n0.442901 0.040218 0.886341 O\n0.557099 0.959782 0.113659 O\n0.685140 0.445205 0.135279 O\n0.314860 0.554795 0.864721 O\n0.890676 0.722001 0.391879 O\n0.109324 0.277999 0.608121 O\n0.268768 0.023920 0.631336 O\n0.731232 0.976080 0.368664 O\n0.529323 0.328015 0.829071 O\n0.470677 0.671985 0.170929 O\n0.781435 0.766191 0.969208 O\n0.218565 0.233809 0.030792 O\n0.113389 0.780969 0.937903 O\n0.886611 0.219031 0.062097 O\n0.802835 0.514561 0.757685 O\n0.197165 0.485439 0.242315 O\n",
"nsites": 55,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-P",
"density": 2.104680849299869,
"density_atomic": 0.10033334172851929,
"volume": 548.1727116078553,
"volume_molar": 6.002133145624346,
"formula_full": "Cu3 P4 H24 C6 N2 O16",
"formula_reduced": "Cu3P4H24C6(NO8)2",
"formula_anonymous": "A2B3C4D6E16F24",
"energy": -324.37088961,
"energy_per_atom": -5.897652538363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.65688961,
"band_gap": 0.8172,
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"is_magnetic": true,
"total_magnetization": 3.0061369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.020000Z",
"spacegroup": 2
},
{
"id": "mp-1184421",
"created_at": "2022-09-04T14:45:41.242994Z",
"structure_string": "Gd6 Cd2\n1.0\n3.500643 -6.063292 0.000000\n3.500643 6.063292 0.000000\n0.000000 0.000000 5.550108\nGd Cd\n6 2\ndirect\n0.172380 0.344760 0.250000 Gd\n0.655240 0.827620 0.250000 Gd\n0.172380 0.827620 0.250000 Gd\n0.827620 0.655240 0.750000 Gd\n0.344760 0.172380 0.750000 Gd\n0.827620 0.172380 0.750000 Gd\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Gd",
"Cd"
],
"chemical_system": "Cd-Gd",
"density": 8.234247477768934,
"density_atomic": 0.03395488393161198,
"volume": 235.6067544248621,
"volume_molar": 17.735712989415905,
"formula_full": "Gd6 Cd2",
"formula_reduced": "Gd3Cd",
"formula_anonymous": "AB3",
"energy": -87.3187259,
"energy_per_atom": -10.9148407375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -87.3187259,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 45.3326759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.700000Z",
"spacegroup": 194
},
{
"id": "mp-753682",
"created_at": "2022-09-04T14:42:52.007007Z",
"structure_string": "Fe4 O4\n1.0\n-3.045924 3.045860 0.000155\n-3.045924 -3.045860 0.000156\n-3.046200 0.000000 5.464367\nFe O\n4 4\ndirect\n0.500000 0.000002 0.500000 Fe\n0.250001 0.249999 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.750002 0.749998 0.000000 Fe\n0.374994 0.374995 0.249998 O\n0.874993 0.874993 0.249999 O\n0.125004 0.125006 0.750002 O\n0.625007 0.625007 0.750001 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.706689133109818,
"density_atomic": 0.07890481229697764,
"volume": 101.38798594298704,
"volume_molar": 7.632159034019616,
"formula_full": "Fe4 O4",
"formula_reduced": "FeO",
"formula_anonymous": "AB",
"energy": -64.827268,
"energy_per_atom": -8.1034085,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -53.055268,
"band_gap": 0.0,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.577000Z",
"spacegroup": 131
}
]
}