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{
"id": "mp-22917",
"created_at": "2022-09-04T14:40:00.440245Z",
"structure_string": "Cu2 Br2\n1.0\n3.913750 0.000000 0.000000\n0.000000 3.913750 0.000000\n0.000000 0.000000 6.032769\nCu Br\n2 2\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.262947 Br\n0.000000 0.500000 0.737053 Br\n",
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{
"id": "mp-1175329",
"created_at": "2022-09-04T14:40:00.441262Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.877019 0.000000 0.000000\n0.000000 8.678599 0.000000\n0.000000 4.241796 8.784398\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.833834 0.833189 Li\n0.500000 0.498835 0.509404 Li\n0.500000 0.169320 0.155871 Li\n0.000000 0.477332 0.996622 Li\n0.000000 0.184122 0.668066 Li\n0.000000 0.834776 0.335165 Li\n0.500000 0.335081 0.831479 Li\n0.000000 0.020223 0.995045 Mn\n0.000000 0.651256 0.670139 Mn\n0.000000 0.327236 0.335602 Mn\n0.500000 0.673293 0.163435 Mn\n0.500000 0.989680 0.504730 Co\n0.500000 0.075592 0.846944 O\n0.500000 0.737349 0.518750 O\n0.500000 0.403355 0.180436 O\n0.000000 0.765258 0.009928 O\n0.000000 0.441877 0.666186 O\n0.000000 0.063583 0.358139 O\n0.500000 0.594634 0.818637 O\n0.500000 0.255347 0.489459 O\n0.500000 0.935344 0.146779 O\n0.000000 0.229277 0.999392 O\n0.000000 0.903823 0.652600 O\n0.000000 0.599573 0.314004 O\n",
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],
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"volume": 219.33319065738885,
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"formula_full": "Li7 Mn4 Co1 O12",
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},
{
"id": "mp-758948",
"created_at": "2022-09-04T14:40:00.446901Z",
"structure_string": "Cs4 H12 C2 O12\n1.0\n6.818659 0.000000 0.000000\n0.000000 6.652967 0.000000\n0.000000 0.100333 8.952319\nCs H C O\n4 12 2 12\ndirect\n0.153687 0.754582 0.574325 Cs\n0.846313 0.754582 0.074325 Cs\n0.153687 0.245418 0.925675 Cs\n0.846313 0.245418 0.425675 Cs\n0.723429 0.880637 0.745621 H\n0.276571 0.880637 0.245621 H\n0.396031 0.722908 0.856258 H\n0.603969 0.722908 0.356258 H\n0.657696 0.729441 0.528525 H\n0.342304 0.729441 0.028525 H\n0.657696 0.270559 0.971475 H\n0.342304 0.270559 0.471475 H\n0.396031 0.277092 0.643742 H\n0.603969 0.277092 0.143742 H\n0.723429 0.119363 0.754379 H\n0.276571 0.119363 0.254379 H\n0.670995 0.500000 0.750000 C\n0.329005 0.500000 0.250000 C\n0.812005 0.000000 0.750000 O\n0.187995 0.000000 0.250000 O\n0.289787 0.760373 0.927317 O\n0.710213 0.760373 0.427317 O\n0.572095 0.666599 0.721982 O\n0.427905 0.666599 0.221982 O\n0.858901 0.500000 0.750000 O\n0.141099 0.500000 0.250000 O\n0.572095 0.333401 0.778018 O\n0.427905 0.333401 0.278018 O\n0.289787 0.239627 0.572683 O\n0.710213 0.239627 0.072683 O\n",
"nsites": 30,
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"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Cs-H-O",
"density": 3.106413172843629,
"density_atomic": 0.07387055540838848,
"volume": 406.11580397828317,
"volume_molar": 8.152288454725964,
"formula_full": "Cs4 H12 C2 O12",
"formula_reduced": "Cs2H6CO6",
"formula_anonymous": "AB2C6D6",
"energy": -170.31577088,
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"spacegroup": 13
},
{
"id": "mp-1244912",
"created_at": "2022-09-04T14:40:00.842866Z",
"structure_string": "Cr32 O48\n1.0\n9.933175 -0.169992 -0.233758\n-0.166339 9.065365 -0.084704\n-0.238449 -0.086122 10.481749\nCr O\n32 48\ndirect\n0.548483 0.468956 0.518247 Cr\n0.523827 0.116952 0.645392 Cr\n0.723149 0.094204 0.916307 Cr\n0.270971 0.973476 0.443173 Cr\n0.505750 0.328674 0.094846 Cr\n0.868923 0.871650 0.166226 Cr\n0.409751 0.958969 0.871607 Cr\n0.943680 0.729224 0.404002 Cr\n0.357449 0.738545 0.643628 Cr\n0.677524 0.660583 0.056541 Cr\n0.891839 0.597617 0.624475 Cr\n0.188134 0.412409 0.065725 Cr\n0.626009 0.824681 0.375941 Cr\n0.826643 0.346180 0.064847 Cr\n0.939860 0.890744 0.898281 Cr\n0.889967 0.196779 0.738797 Cr\n0.666616 0.753109 0.720923 Cr\n0.067251 0.508055 0.847473 Cr\n0.841924 0.995390 0.521269 Cr\n0.401002 0.617618 0.921908 Cr\n0.303487 0.912277 0.139030 Cr\n0.090425 0.865785 0.679064 Cr\n0.143624 0.113756 0.964711 Cr\n0.766857 0.421521 0.323716 Cr\n0.616679 0.422680 0.797188 Cr\n0.328989 0.335730 0.763933 Cr\n0.077231 0.690712 0.088342 Cr\n0.045436 0.346290 0.537941 Cr\n0.308076 0.296182 0.326771 Cr\n0.361490 0.625333 0.323134 Cr\n0.031975 0.147448 0.267966 Cr\n0.554205 0.121655 0.363844 Cr\n0.205160 0.334452 0.623869 O\n0.384145 0.129895 0.763598 O\n0.985099 0.708506 0.786142 O\n0.860005 0.021606 0.034022 O\n0.959650 0.415283 0.704104 O\n0.907971 0.966654 0.345981 O\n0.058037 0.036536 0.802861 O\n0.003186 0.482870 0.033204 O\n0.649135 0.007700 0.498100 O\n0.812912 0.975516 0.762368 O\n0.107151 0.905083 0.044850 O\n0.126571 0.990628 0.536080 O\n0.457547 0.219630 0.238833 O\n0.133917 0.223555 0.128123 O\n0.327919 0.785018 0.464377 O\n0.208928 0.597654 0.966772 O\n0.404947 0.801238 0.008403 O\n0.967460 0.700812 0.234113 O\n0.553381 0.631123 0.395236 O\n0.681597 0.212271 0.762224 O\n0.872667 0.284314 0.237088 O\n0.659998 0.222808 0.041342 O\n0.349929 0.566697 0.745948 O\n0.880051 0.257819 0.913808 O\n0.795678 0.777173 0.529568 O\n0.365610 0.460153 0.440448 O\n0.057011 0.700383 0.555749 O\n0.257861 0.841203 0.764287 O\n0.175421 0.321833 0.891376 O\n0.497265 0.341667 0.657448 O\n0.485887 0.931434 0.286189 O\n0.597430 0.957524 0.922316 O\n0.867526 0.743134 0.011333 O\n0.330048 0.073911 0.010353 O\n0.709649 0.770919 0.220114 O\n0.235944 0.722090 0.211792 O\n0.460191 0.400211 0.920226 O\n0.340677 0.448144 0.189921 O\n0.207252 0.027305 0.284108 O\n0.119880 0.296759 0.374868 O\n0.667566 0.461221 0.151877 O\n0.897720 0.507329 0.449770 O\n0.604072 0.627525 0.872441 O\n0.644212 0.317908 0.428629 O\n0.501701 0.884201 0.693965 O\n0.701720 0.537119 0.657106 O\n0.905836 0.188245 0.554551 O\n0.401633 0.125910 0.478409 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 4.282364472403003,
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"volume": 942.9781087513529,
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"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
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"energy": -701.8608534099999,
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"spacegroup": 1
},
{
"id": "mp-1201820",
"created_at": "2022-09-04T14:40:00.367767Z",
"structure_string": "Yb4 Si12 Ni20\n1.0\n18.693043 0.000000 0.000000\n0.000000 3.771789 0.000000\n0.000000 0.000000 6.680850\nYb Si Ni\n4 12 20\ndirect\n0.643221 0.250000 0.622375 Yb\n0.143221 0.250000 0.877625 Yb\n0.356779 0.750000 0.377625 Yb\n0.856779 0.750000 0.122375 Yb\n0.914969 0.250000 0.416394 Si\n0.414969 0.250000 0.083606 Si\n0.085031 0.750000 0.583606 Si\n0.585031 0.750000 0.916394 Si\n0.737280 0.250000 0.121250 Si\n0.237280 0.250000 0.378750 Si\n0.262720 0.750000 0.878750 Si\n0.762720 0.750000 0.621250 Si\n0.924754 0.250000 0.845531 Si\n0.424754 0.250000 0.654469 Si\n0.075246 0.750000 0.154469 Si\n0.575246 0.750000 0.345531 Si\n0.798765 0.250000 0.813835 Ni\n0.298765 0.250000 0.686165 Ni\n0.201235 0.750000 0.186165 Ni\n0.701235 0.750000 0.313835 Ni\n0.994566 0.250000 0.131635 Ni\n0.494566 0.250000 0.368365 Ni\n0.005434 0.750000 0.868365 Ni\n0.505434 0.750000 0.631635 Ni\n0.514710 0.250000 0.881736 Ni\n0.014710 0.250000 0.618264 Ni\n0.485290 0.750000 0.118264 Ni\n0.985290 0.750000 0.381736 Ni\n0.614751 0.250000 0.144817 Ni\n0.114751 0.250000 0.355183 Ni\n0.385249 0.750000 0.855183 Ni\n0.885249 0.750000 0.644817 Ni\n0.794033 0.250000 0.429306 Ni\n0.294033 0.250000 0.070694 Ni\n0.205967 0.750000 0.570694 Ni\n0.705967 0.750000 0.929306 Ni\n",
"nsites": 36,
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"elements": [
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],
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"density": 7.766317197568802,
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"formula_full": "Yb4 Si12 Ni20",
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"spacegroup": 62
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{
"id": "mp-570965",
"created_at": "2022-09-04T14:40:00.378688Z",
"structure_string": "Pr6 Co1 Br10\n1.0\n7.689274 0.000000 0.000000\n-1.154536 9.362438 0.000000\n-2.816233 -3.623603 8.441445\nPr Co Br\n6 1 10\ndirect\n0.370117 0.191057 0.144946 Pr\n0.020620 0.896703 0.693551 Pr\n0.121194 0.762109 0.042856 Pr\n0.629883 0.808943 0.855054 Pr\n0.878806 0.237891 0.957144 Pr\n0.979380 0.103297 0.306449 Pr\n0.000000 0.000000 0.000000 Co\n0.449459 0.080200 0.825737 Br\n0.742212 0.539196 0.917308 Br\n0.257788 0.460804 0.082692 Br\n0.911584 0.171203 0.634549 Br\n0.627007 0.721132 0.531476 Br\n0.550541 0.919800 0.174263 Br\n0.088416 0.828797 0.365451 Br\n0.806824 0.361663 0.266206 Br\n0.193176 0.638337 0.733794 Br\n0.372993 0.278868 0.468524 Br\n",
"nsites": 17,
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"elements": [
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],
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"formula_full": "Pr6 Co1 Br10",
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{
"id": "mp-541419",
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"structure_string": "Nb12 Ni12 O2\n1.0\n0.000000 5.575465 5.575465\n5.575465 0.000000 5.575465\n5.575465 5.575465 0.000000\nNb Ni O\n12 12 2\ndirect\n0.050237 0.050237 0.449763 Nb\n0.449763 0.050237 0.449763 Nb\n0.050237 0.449763 0.449763 Nb\n0.449763 0.449763 0.050237 Nb\n0.050237 0.449763 0.050237 Nb\n0.449763 0.050237 0.050237 Nb\n0.199763 0.199763 0.800237 Nb\n0.800237 0.199763 0.800237 Nb\n0.199763 0.800237 0.800237 Nb\n0.800237 0.800237 0.199763 Nb\n0.199763 0.800237 0.199763 Nb\n0.800237 0.199763 0.199763 Nb\n0.418891 0.418891 0.743327 Ni\n0.418891 0.743327 0.418891 Ni\n0.743327 0.418891 0.418891 Ni\n0.418891 0.418891 0.418891 Ni\n0.831109 0.831109 0.506673 Ni\n0.831109 0.506673 0.831109 Ni\n0.506673 0.831109 0.831109 Ni\n0.831109 0.831109 0.831109 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 26,
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{
"id": "mp-504746",
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"structure_string": "Cu10 As4\n1.0\n-2.782886 3.001264 5.781532\n2.782886 -3.001264 5.781532\n2.782886 3.001264 -5.781532\nCu As\n10 4\ndirect\n0.705857 0.896457 0.809401 Cu\n0.294143 0.103543 0.190599 Cu\n0.912944 0.603543 0.309401 Cu\n0.087056 0.396457 0.690599 Cu\n0.268790 0.018790 0.750000 Cu\n0.731210 0.481210 0.750000 Cu\n0.731210 0.981210 0.250000 Cu\n0.268790 0.518790 0.250000 Cu\n0.500000 0.750000 0.250000 Cu\n0.500000 0.250000 0.750000 Cu\n0.339711 0.616624 0.723087 As\n0.660289 0.383376 0.276913 As\n0.106463 0.883376 0.223087 As\n0.893537 0.116624 0.776913 As\n",
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{
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}