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{
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{
"id": "mp-1198109",
"created_at": "2022-09-04T14:45:55.070797Z",
"structure_string": "V10 Co2 O46\n1.0\n8.858450 0.000000 0.000000\n3.563427 10.062501 0.000000\n2.886175 3.606315 9.771897\nV Co O\n10 2 46\ndirect\n0.861200 0.231283 0.183201 V\n0.138800 0.768717 0.816799 V\n0.200765 0.245690 0.226865 V\n0.799235 0.754310 0.773135 V\n0.150528 0.950699 0.248518 V\n0.849472 0.049301 0.751482 V\n0.176674 0.005216 0.521632 V\n0.823326 0.994784 0.478368 V\n0.118998 0.699709 0.552747 V\n0.881002 0.300291 0.447253 V\n0.722259 0.757306 0.218614 Co\n0.277741 0.242694 0.781386 Co\n0.749827 0.313895 0.064359 O\n0.250173 0.686105 0.935641 O\n0.783791 0.335831 0.305584 O\n0.216209 0.664169 0.694416 O\n0.041305 0.303633 0.122408 O\n0.958695 0.696367 0.877592 O\n0.333676 0.333249 0.135198 O\n0.666324 0.666751 0.864802 O\n0.292344 0.114483 0.402594 O\n0.707656 0.885517 0.597406 O\n0.273980 0.070423 0.188038 O\n0.726020 0.929577 0.811962 O\n0.259262 0.830367 0.174326 O\n0.740738 0.169633 0.825674 O\n0.991115 0.061548 0.150226 O\n0.008885 0.938452 0.849774 O\n0.018078 0.086812 0.380348 O\n0.981922 0.913188 0.619652 O\n0.265567 0.901328 0.665603 O\n0.734433 0.098672 0.334397 O\n0.229575 0.860797 0.438115 O\n0.770425 0.139203 0.561885 O\n0.215071 0.573380 0.491153 O\n0.784929 0.426620 0.508847 O\n0.936805 0.652138 0.660260 O\n0.063195 0.347862 0.339740 O\n0.985492 0.852699 0.405790 O\n0.014508 0.147301 0.594210 O\n0.562420 0.677267 0.315810 O\n0.437580 0.322733 0.684190 O\n0.599247 0.876963 0.307638 O\n0.400753 0.123037 0.692362 O\n0.887044 0.837112 0.136087 O\n0.112956 0.162888 0.863913 O\n0.857973 0.627597 0.152080 O\n0.142027 0.372403 0.847920 O\n0.823422 0.722713 0.358735 O\n0.176578 0.277287 0.641265 O\n0.618489 0.806317 0.083661 O\n0.381511 0.193683 0.916339 O\n0.431080 0.416794 0.304239 O\n0.568920 0.583206 0.695761 O\n0.396310 0.546459 0.231320 O\n0.603690 0.453541 0.768680 O\n0.240676 0.610071 0.238979 O\n0.759324 0.389929 0.761021 O\n",
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"formula_full": "V10 Co2 O46",
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"updated_at": "2021-11-28T01:37:12.698000Z",
"spacegroup": 2
},
{
"id": "mp-640286",
"created_at": "2022-09-04T14:46:02.986479Z",
"structure_string": "Ce4 Cu16 Sn4\n1.0\n7.918785 0.000000 0.000000\n0.000000 5.782850 0.000000\n0.000000 0.010423 9.177681\nCe Cu Sn\n4 16 4\ndirect\n0.122906 0.876922 0.973337 Ce\n0.875623 0.376112 0.526980 Ce\n0.622906 0.123078 0.026663 Ce\n0.375623 0.623888 0.473020 Ce\n0.856681 0.080150 0.783750 Cu\n0.641915 0.422859 0.282940 Cu\n0.141915 0.577141 0.717060 Cu\n0.330358 0.378469 0.883036 Cu\n0.430947 0.774288 0.796898 Cu\n0.501988 0.640688 0.055362 Cu\n0.666375 0.882647 0.615560 Cu\n0.995432 0.860561 0.562350 Cu\n0.066533 0.708865 0.301557 Cu\n0.001988 0.359312 0.944638 Cu\n0.830358 0.621531 0.116964 Cu\n0.166375 0.117353 0.384440 Cu\n0.495432 0.139439 0.437650 Cu\n0.356681 0.919850 0.216250 Cu\n0.930947 0.225712 0.203102 Cu\n0.566533 0.291135 0.698443 Cu\n0.254410 0.375291 0.162861 Sn\n0.252900 0.116829 0.660706 Sn\n0.752900 0.883171 0.339294 Sn\n0.754410 0.624709 0.837139 Sn\n",
"nsites": 24,
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"elements": [
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"density": 8.107771156574717,
"density_atomic": 0.057105482355081824,
"volume": 420.2748844807584,
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"formula_full": "Ce4 Cu16 Sn4",
"formula_reduced": "CeCu4Sn",
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},
{
"id": "mp-1292002",
"created_at": "2022-09-04T14:46:00.365287Z",
"structure_string": "Co4 H8 O8\n1.0\n-1.601880 2.792805 0.014471\n-4.804978 -2.786861 -0.010296\n1.577997 2.833965 9.508780\nCo H O\n4 8 8\ndirect\n0.189159 0.750262 0.499781 Co\n0.939418 0.000461 0.000255 Co\n0.689487 0.250026 0.500192 Co\n0.439624 0.499709 0.999824 Co\n0.291288 0.313474 0.288222 H\n0.032527 0.564385 0.787884 H\n0.798262 0.817586 0.287441 H\n0.535642 0.061754 0.788115 H\n0.834670 0.437707 0.212028 H\n0.569224 0.683834 0.712389 H\n0.335114 0.935159 0.212078 H\n0.078856 0.184891 0.711893 H\n0.241650 0.365080 0.390735 O\n0.991292 0.614019 0.890276 O\n0.750563 0.864952 0.389891 O\n0.489931 0.113646 0.890535 O\n0.886170 0.386266 0.109559 O\n0.626934 0.635864 0.609900 O\n0.388330 0.886123 0.109602 O\n0.136067 0.134800 0.609400 O\n",
"nsites": 20,
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"elements": [
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"density": 3.6353445123423973,
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"volume": 169.8255305057773,
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"formula_full": "Co4 H8 O8",
"formula_reduced": "Co(HO)2",
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"updated_at": "2021-11-28T01:37:21.098000Z",
"spacegroup": 164
},
{
"id": "mp-752469",
"created_at": "2022-09-04T14:46:03.015471Z",
"structure_string": "Mn2 O2 F2\n1.0\n3.760524 -0.000013 -0.000168\n-0.000025 6.934843 -0.000029\n-0.000142 -0.000013 3.216597\nMn O F\n2 2 2\ndirect\n0.249994 0.141149 0.749993 Mn\n0.750006 0.858882 0.249995 Mn\n0.250001 0.927111 0.249999 O\n0.749999 0.072883 0.749998 O\n0.250002 0.313703 0.250006 F\n0.749999 0.686273 0.750009 F\n",
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"elements": [
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"formula_full": "Mn2 O2 F2",
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},
{
"id": "mp-1045281",
"created_at": "2022-09-04T14:46:03.023346Z",
"structure_string": "Ca4 Co2 W2 O12\n1.0\n2.765369 -2.804440 3.948216\n2.790032 2.792969 3.969402\n-5.564028 0.069751 7.925159\nCa Co W O\n4 2 2 12\ndirect\n0.113137 0.152441 0.635755 Ca\n0.611894 0.654147 0.135799 Ca\n0.362985 0.403720 0.885068 Ca\n0.864181 0.900646 0.385626 Ca\n0.263325 0.234767 0.252850 Co\n0.761594 0.738576 0.753140 Co\n0.017460 0.979005 0.000971 W\n0.518447 0.477828 0.500697 W\n0.189486 0.127953 0.077736 O\n0.689005 0.627311 0.578185 O\n0.819596 0.330912 0.876304 O\n0.320032 0.830652 0.376306 O\n0.704680 0.042674 0.162096 O\n0.204869 0.541479 0.661853 O\n0.871703 0.796166 0.923717 O\n0.371476 0.296399 0.423459 O\n0.335600 0.884749 0.836219 O\n0.835874 0.384790 0.336189 O\n0.236936 0.605173 0.111744 O\n0.738106 0.104075 0.611286 O\n",
"nsites": 20,
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"density": 5.643744838777771,
"density_atomic": 0.0811299816722551,
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"formula_full": "Ca4 Co2 W2 O12",
"formula_reduced": "Ca2CoWO6",
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{
"id": "mp-1184391",
"created_at": "2022-09-04T14:46:03.027900Z",
"structure_string": "Eu6 Cr2\n1.0\n3.745749 -6.487827 0.000000\n3.745749 6.487827 0.000000\n0.000000 0.000000 5.886222\nEu Cr\n6 2\ndirect\n0.172512 0.345024 0.250000 Eu\n0.654976 0.827488 0.250000 Eu\n0.172512 0.827488 0.250000 Eu\n0.827488 0.654976 0.750000 Eu\n0.345024 0.172512 0.750000 Eu\n0.827488 0.172512 0.750000 Eu\n0.333333 0.666667 0.750000 Cr\n0.666667 0.333333 0.250000 Cr\n",
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"elements": [
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"volume": 286.0912440542084,
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"formula_full": "Eu6 Cr2",
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"energy": -77.45231158,
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{
"id": "mp-559626",
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"structure_string": "Fe4 Sb8 O16\n1.0\n8.802554 0.000000 0.000000\n0.000000 5.878092 0.000000\n0.000000 0.258840 8.757097\nFe Sb O\n4 8 16\ndirect\n0.999489 0.227033 0.502627 Fe\n0.499489 0.772967 0.997373 Fe\n0.500511 0.227033 0.002627 Fe\n0.000511 0.772967 0.497373 Fe\n0.327885 0.982704 0.334551 Sb\n0.827885 0.017296 0.165449 Sb\n0.831585 0.512050 0.819293 Sb\n0.331585 0.487950 0.680707 Sb\n0.172115 0.982704 0.834551 Sb\n0.668415 0.512050 0.319293 Sb\n0.672115 0.017296 0.665449 Sb\n0.168415 0.487950 0.180707 Sb\n0.359887 0.503087 0.902514 O\n0.684148 0.244366 0.833165 O\n0.104780 0.012658 0.348017 O\n0.160956 0.254019 0.688772 O\n0.140113 0.503087 0.402514 O\n0.895220 0.987342 0.651983 O\n0.815852 0.244366 0.333165 O\n0.660956 0.745981 0.811228 O\n0.339044 0.254019 0.188772 O\n0.604780 0.987342 0.151983 O\n0.839044 0.745981 0.311228 O\n0.395220 0.012658 0.848017 O\n0.640113 0.496913 0.097486 O\n0.315852 0.755634 0.166835 O\n0.859887 0.496913 0.597486 O\n0.184148 0.755634 0.666835 O\n",
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"volume": 453.1116592122567,
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"formula_full": "Fe4 Sb8 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 14
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{
"id": "mp-761969",
"created_at": "2022-09-04T14:46:03.036811Z",
"structure_string": "Li4 Fe3 Ni3 Sb2 O16\n1.0\n-5.907947 0.000000 0.000000\n2.922821 5.143717 0.000000\n-0.020842 -0.122379 -9.703019\nLi Fe Ni Sb O\n4 3 3 2 16\ndirect\n0.667623 0.332204 0.901729 Li\n0.996204 0.990057 0.988072 Li\n0.998463 0.999140 0.491102 Li\n0.332615 0.670678 0.404628 Li\n0.340094 0.171617 0.212917 Fe\n0.832784 0.172047 0.214116 Fe\n0.166181 0.337373 0.715091 Fe\n0.829584 0.659387 0.213490 Ni\n0.168801 0.829409 0.712826 Ni\n0.659445 0.825988 0.712630 Ni\n0.664665 0.335046 0.488074 Sb\n0.337613 0.668664 0.984086 Sb\n0.330989 0.167501 0.596173 O\n0.519105 0.034647 0.346018 O\n0.667394 0.332324 0.108462 O\n0.999447 0.997603 0.302173 O\n0.992465 0.987840 0.798454 O\n0.838964 0.176401 0.594401 O\n0.509519 0.477891 0.348836 O\n0.964472 0.482415 0.347725 O\n0.167136 0.335979 0.095151 O\n0.831910 0.676699 0.593714 O\n0.033680 0.518583 0.846065 O\n0.476163 0.504827 0.847748 O\n0.337711 0.674717 0.615169 O\n0.173780 0.840093 0.092612 O\n0.491999 0.963233 0.842047 O\n0.670891 0.837636 0.094331 O\n",
"nsites": 28,
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"volume": 294.8631757738882,
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"formula_full": "Li4 Fe3 Ni3 Sb2 O16",
"formula_reduced": "Li4Fe3Ni3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -186.34120341,
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{
"id": "mp-972084",
"created_at": "2022-09-04T14:45:55.413408Z",
"structure_string": "Tb1 Mn12\n1.0\n-4.172885 4.172885 2.319019\n4.172885 -4.172885 2.319019\n4.172885 4.172885 -2.319019\nTb Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Tb\n0.499999 0.499999 0.500000 Mn\n0.000001 0.000001 0.500000 Mn\n0.500000 0.999999 0.000000 Mn\n0.999999 0.500000 0.000000 Mn\n0.000000 0.361369 0.361369 Mn\n0.000000 0.638633 0.638633 Mn\n0.638633 0.000000 0.638633 Mn\n0.361369 0.000000 0.361369 Mn\n0.500001 0.271245 0.771246 Mn\n0.500000 0.728755 0.228754 Mn\n0.728755 0.500000 0.228754 Mn\n0.271245 0.500001 0.771246 Mn\n",
"nsites": 13,
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"formula_full": "Tb1 Mn12",
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{
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{
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"structure_string": "Mn1 Be1 Ir2\n1.0\n0.000000 2.923488 2.923488\n2.923488 0.000000 2.923488\n2.923488 2.923488 0.000000\nMn Be Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Be\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"formula_full": "Mn1 Be1 Ir2",
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{
"id": "mp-623064",
"created_at": "2022-09-04T14:46:03.040640Z",
"structure_string": "Re4 N8 O8 F32\n1.0\n5.863041 0.000000 0.000000\n0.000000 9.032708 0.000000\n0.000000 0.000000 12.488254\nRe N O F\n4 8 8 32\ndirect\n0.250000 0.724923 0.370600 Re\n0.750000 0.775077 0.870600 Re\n0.750000 0.275077 0.629400 Re\n0.250000 0.224923 0.129400 Re\n0.250000 0.990093 0.736762 N\n0.750000 0.009907 0.263238 N\n0.250000 0.244738 0.430627 N\n0.250000 0.744738 0.069373 N\n0.250000 0.490093 0.763238 N\n0.750000 0.509907 0.236762 N\n0.750000 0.755262 0.569373 N\n0.750000 0.255262 0.930627 N\n0.250000 0.057214 0.811133 O\n0.250000 0.628520 0.040997 O\n0.750000 0.942786 0.188867 O\n0.750000 0.371480 0.959003 O\n0.250000 0.128520 0.459003 O\n0.250000 0.557214 0.688867 O\n0.750000 0.442786 0.311133 O\n0.750000 0.871480 0.540997 O\n0.045862 0.398505 0.119711 F\n0.545771 0.278871 0.756517 F\n0.250000 0.019539 0.173210 F\n0.545862 0.101495 0.619711 F\n0.027324 0.361759 0.570763 F\n0.954138 0.101495 0.619711 F\n0.472676 0.861759 0.929237 F\n0.250000 0.273823 0.977187 F\n0.750000 0.480461 0.673210 F\n0.972676 0.138241 0.070763 F\n0.454138 0.398505 0.119711 F\n0.045771 0.721129 0.243483 F\n0.750000 0.226177 0.477187 F\n0.954138 0.601495 0.880289 F\n0.454229 0.221129 0.256517 F\n0.045862 0.898505 0.380289 F\n0.527324 0.138241 0.070763 F\n0.545862 0.601495 0.880289 F\n0.750000 0.980461 0.826790 F\n0.750000 0.726177 0.022813 F\n0.545771 0.778871 0.743483 F\n0.972676 0.638241 0.429237 F\n0.045771 0.221129 0.256517 F\n0.954229 0.278871 0.756517 F\n0.250000 0.773823 0.522813 F\n0.954229 0.778871 0.743483 F\n0.027324 0.861759 0.929237 F\n0.454138 0.898505 0.380289 F\n0.250000 0.519539 0.326790 F\n0.472676 0.361759 0.570763 F\n0.527324 0.638241 0.429237 F\n0.454229 0.721129 0.243483 F\n",
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]
}