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{
"id": "mp-1173419",
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"structure_string": "Pr4 V4 Sb12\n1.0\n9.402050 0.000000 0.000000\n0.000000 8.991986 0.000000\n0.000000 0.000000 7.689995\nPr V Sb\n4 4 12\ndirect\n0.250000 0.253369 0.193212 Pr\n0.250000 0.753369 0.806788 Pr\n0.750000 0.746631 0.806788 Pr\n0.750000 0.246631 0.193212 Pr\n0.000000 0.750000 0.180357 V\n0.000000 0.250000 0.819643 V\n0.500000 0.250000 0.819643 V\n0.500000 0.750000 0.180357 V\n0.500000 0.750000 0.528150 Sb\n0.750000 0.455996 0.555471 Sb\n0.750000 0.602437 0.179767 Sb\n0.000000 0.750000 0.528150 Sb\n0.000000 0.250000 0.471850 Sb\n0.250000 0.397563 0.820233 Sb\n0.250000 0.544004 0.444529 Sb\n0.250000 0.897563 0.179767 Sb\n0.250000 0.044004 0.555471 Sb\n0.500000 0.250000 0.471850 Sb\n0.750000 0.955996 0.444529 Sb\n0.750000 0.102437 0.820233 Sb\n",
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{
"id": "mp-756826",
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"structure_string": "Li10 V6 Cr4 O20\n1.0\n-1.046230 5.031919 -0.196112\n-2.678412 2.265591 7.040259\n10.334137 0.398796 0.212765\nLi V Cr O\n10 6 4 20\ndirect\n0.000164 0.500088 0.250054 Li\n0.999843 0.499917 0.749946 Li\n0.495421 0.417255 0.107500 Li\n0.495521 0.417385 0.607470 Li\n0.504485 0.582616 0.392529 Li\n0.504586 0.582744 0.892499 Li\n0.518807 0.769414 0.190780 Li\n0.519227 0.769348 0.690699 Li\n0.480778 0.230651 0.309300 Li\n0.481200 0.230586 0.809220 Li\n0.500003 0.000000 0.500000 V\n0.002113 0.890287 0.343263 V\n0.997886 0.109716 0.656738 V\n0.500005 0.000003 0.999999 V\n0.002348 0.889962 0.843360 V\n0.997662 0.110043 0.156640 V\n0.007292 0.691519 0.046859 Cr\n0.992650 0.308481 0.953150 Cr\n0.007322 0.691550 0.547062 Cr\n0.992629 0.308455 0.452953 Cr\n0.236967 0.861019 0.027202 O\n0.236573 0.861066 0.526851 O\n0.763432 0.138927 0.473143 O\n0.763042 0.138981 0.972798 O\n0.764342 0.941931 0.163053 O\n0.764344 0.941838 0.663251 O\n0.235667 0.058159 0.336745 O\n0.235665 0.058069 0.836946 O\n0.770921 0.545643 0.066894 O\n0.770958 0.545461 0.566877 O\n0.229046 0.454536 0.433124 O\n0.229082 0.454359 0.933106 O\n0.247468 0.234882 0.117481 O\n0.247964 0.234604 0.617465 O\n0.752038 0.765388 0.382530 O\n0.752541 0.765120 0.882518 O\n0.227995 0.667080 0.224099 O\n0.228223 0.667220 0.723922 O\n0.771784 0.332778 0.276077 O\n0.772004 0.332921 0.775899 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Li10 V6 Cr4 O20",
"formula_reduced": "Li5V3Cr2O10",
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},
{
"id": "mp-1640",
"created_at": "2022-09-04T14:41:45.503292Z",
"structure_string": "Ho2 C1\n1.0\n6.180738 -1.787889 0.000000\n6.180738 1.787889 0.000000\n5.663559 0.000000 3.053223\nHo C\n2 1\ndirect\n0.739972 0.739972 0.739972 Ho\n0.260028 0.260028 0.260028 Ho\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"density": 8.412835248101727,
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"volume": 67.4791195927657,
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"formula_full": "Ho2 C1",
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{
"id": "mp-1265975",
"created_at": "2022-09-04T14:41:35.939838Z",
"structure_string": "V4 Si8 O24\n1.0\n-0.030254 -0.032982 -5.367110\n9.085153 -0.070679 2.106540\n0.081402 -8.735907 -0.054282\nV Si O\n4 8 24\ndirect\n0.002867 0.749017 0.648047 V\n0.988829 0.250030 0.351231 V\n0.501890 0.248954 0.147988 V\n0.489962 0.750101 0.851252 V\n0.295528 0.049685 0.837191 Si\n0.795626 0.549681 0.337498 Si\n0.196010 0.449327 0.661796 Si\n0.695923 0.949294 0.162157 Si\n0.697147 0.452335 0.831285 Si\n0.197159 0.952465 0.331555 Si\n0.794240 0.046593 0.667762 Si\n0.294500 0.546692 0.167973 Si\n0.928333 0.389571 0.758078 O\n0.428207 0.889498 0.258393 O\n0.563026 0.109530 0.740738 O\n0.063220 0.609430 0.241118 O\n0.428012 0.394392 0.745111 O\n0.927801 0.894368 0.245634 O\n0.063383 0.104556 0.753963 O\n0.563547 0.604616 0.254277 O\n0.322659 0.110432 0.009469 O\n0.822826 0.610409 0.509762 O\n0.168866 0.388489 0.489574 O\n0.669183 0.888541 0.989864 O\n0.657031 0.387045 0.008756 O\n0.157564 0.887438 0.509175 O\n0.834211 0.111651 0.490185 O\n0.334937 0.612009 0.990526 O\n0.274864 0.135610 0.319984 O\n0.775264 0.635550 0.819962 O\n0.216466 0.363491 0.179232 O\n0.716628 0.863430 0.679196 O\n0.730818 0.365760 0.321003 O\n0.231456 0.865772 0.820874 O\n0.760288 0.133222 0.178434 O\n0.260910 0.633259 0.678228 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "O-Si-V",
"density": 3.171606672514011,
"density_atomic": 0.08463378828525776,
"volume": 425.36203009916295,
"volume_molar": 7.11552783115699,
"formula_full": "V4 Si8 O24",
"formula_reduced": "V(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -304.23075199,
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"spacegroup": 2
},
{
"id": "mp-1226473",
"created_at": "2022-09-04T14:41:36.630555Z",
"structure_string": "Ce1 Y1 Fe4\n1.0\n0.000000 3.649836 3.649836\n3.649836 0.000000 3.649836\n3.649836 3.649836 0.000000\nCe Y Fe\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Y\n0.624414 0.624414 0.126758 Fe\n0.624414 0.126758 0.624414 Fe\n0.126758 0.624414 0.624414 Fe\n0.624414 0.624414 0.624414 Fe\n",
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],
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"formula_full": "Ce1 Y1 Fe4",
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{
"id": "mp-1198441",
"created_at": "2022-09-04T14:41:48.086193Z",
"structure_string": "Nd2 N30 O54\n1.0\n4.699358 9.154296 0.000000\n-4.699358 9.154296 0.000000\n0.000000 5.755057 17.483984\nNd N O\n2 30 54\ndirect\n0.500000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.496206 0.217829 0.261030 N\n0.782171 0.503794 0.238970 N\n0.503794 0.782171 0.738970 N\n0.217829 0.496206 0.761030 N\n0.791237 0.911169 0.943454 N\n0.088831 0.208763 0.556546 N\n0.208763 0.088831 0.056546 N\n0.911169 0.791237 0.443454 N\n0.274985 0.982131 0.305300 N\n0.017869 0.725015 0.194700 N\n0.725015 0.017869 0.694700 N\n0.982131 0.274985 0.805300 N\n0.546368 0.352974 0.862310 N\n0.647026 0.453632 0.637690 N\n0.453632 0.647026 0.137690 N\n0.352974 0.546368 0.362310 N\n0.799655 0.180110 0.058705 N\n0.819890 0.200345 0.441295 N\n0.200345 0.819890 0.941295 N\n0.180110 0.799655 0.558705 N\n0.264244 0.393963 0.081807 N\n0.606037 0.735756 0.418193 N\n0.735756 0.606037 0.918193 N\n0.393963 0.264244 0.581807 N\n0.932181 0.067819 0.250000 N\n0.067819 0.932181 0.750000 N\n0.621384 0.901323 0.145956 N\n0.098677 0.378616 0.354044 N\n0.378616 0.098677 0.854044 N\n0.901324 0.621384 0.645956 N\n0.353745 0.724657 0.089800 O\n0.275343 0.646255 0.410200 O\n0.646255 0.275343 0.910200 O\n0.724657 0.353745 0.589800 O\n0.439012 0.501173 0.867711 O\n0.498827 0.560988 0.632289 O\n0.560988 0.498827 0.132289 O\n0.501173 0.439012 0.367711 O\n0.553476 0.286407 0.813423 O\n0.713593 0.446524 0.686577 O\n0.446524 0.713593 0.186577 O\n0.286407 0.553476 0.313423 O\n0.813400 0.290889 0.013211 O\n0.709111 0.186600 0.486789 O\n0.186600 0.709111 0.986789 O\n0.290889 0.813400 0.513211 O\n0.658510 0.205428 0.077378 O\n0.794572 0.341490 0.422622 O\n0.341490 0.794572 0.922622 O\n0.205428 0.658510 0.577378 O\n0.918175 0.052880 0.084073 O\n0.947120 0.081825 0.415927 O\n0.081825 0.947120 0.915927 O\n0.052880 0.918175 0.584073 O\n0.308134 0.452171 0.115513 O\n0.547829 0.691866 0.384487 O\n0.691866 0.547829 0.884487 O\n0.452171 0.308134 0.615513 O\n0.660149 0.640397 0.984624 O\n0.359603 0.339851 0.515376 O\n0.339851 0.359603 0.015376 O\n0.640397 0.660149 0.484624 O\n0.153076 0.373248 0.112116 O\n0.626752 0.846924 0.387884 O\n0.846924 0.626752 0.887884 O\n0.373248 0.153076 0.612116 O\n0.073078 0.804800 0.781783 O\n0.195200 0.926922 0.718217 O\n0.926922 0.195200 0.218217 O\n0.804800 0.073078 0.281783 O\n0.934753 0.065247 0.750000 O\n0.065247 0.934753 0.250000 O\n0.748046 0.797412 0.109303 O\n0.202588 0.251954 0.390697 O\n0.251954 0.202588 0.890697 O\n0.797412 0.748046 0.609303 O\n0.623366 0.894283 0.214868 O\n0.105717 0.376634 0.285132 O\n0.376634 0.105717 0.785132 O\n0.894283 0.623366 0.714868 O\n0.499242 0.006214 0.114999 O\n0.993786 0.500758 0.385001 O\n0.500758 0.993786 0.885001 O\n0.006214 0.499242 0.614999 O\n",
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"volume": 1504.2980002982845,
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"formula_full": "Nd2 N30 O54",
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{
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"created_at": "2022-09-04T14:41:48.114876Z",
"structure_string": "Sr4 Fe2 Sn2 O12\n1.0\n4.029894 0.000017 -0.000026\n-0.000070 -4.058308 8.007977\n-0.000035 -8.112720 0.001967\nSr Fe Sn O\n4 2 2 12\ndirect\n0.000016 0.984219 0.006948 Sr\n0.000035 0.984227 0.508892 Sr\n0.000016 0.515777 0.241161 Sr\n0.000035 0.515801 0.743041 Sr\n0.500017 0.750115 0.874917 Fe\n0.499594 0.749834 0.374879 Fe\n0.500023 0.249646 0.125188 Sn\n0.500029 0.250343 0.624840 Sn\n0.500023 0.990832 0.754680 O\n0.500026 0.990819 0.254540 O\n0.500014 0.509112 0.995372 O\n0.500003 0.509215 0.495459 O\n0.500017 0.250009 0.374996 O\n0.500019 0.250011 0.875010 O\n0.000015 0.250640 0.124699 O\n0.000017 0.249382 0.625311 O\n0.500045 0.749871 0.118732 O\n0.499997 0.750142 0.631310 O\n0.000027 0.749998 0.875016 O\n0.000031 0.750010 0.375008 O\n",
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{
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{
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