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{
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"results": [
{
"id": "mp-849325",
"created_at": "2022-09-04T14:40:39.595073Z",
"structure_string": "Sb2 H8 N2 Cl12\n1.0\n3.226958 6.168701 0.000000\n-3.226958 6.168701 0.000000\n0.000000 2.511606 12.066468\nSb H N Cl\n2 8 2 12\ndirect\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.015214 0.980628 0.318910 H\n0.131862 0.728563 0.261605 H\n0.980628 0.015214 0.818910 H\n0.728563 0.131862 0.761605 H\n0.271437 0.868138 0.238395 H\n0.019372 0.984786 0.181090 H\n0.868138 0.271437 0.738395 H\n0.984786 0.019372 0.681091 H\n0.108576 0.891424 0.250000 N\n0.891424 0.108576 0.750000 N\n0.533525 0.307023 0.389764 Cl\n0.307023 0.533525 0.889764 Cl\n0.793658 0.905929 0.034386 Cl\n0.201432 0.375400 0.164527 Cl\n0.624600 0.798568 0.335473 Cl\n0.905929 0.793658 0.534386 Cl\n0.094071 0.206342 0.465614 Cl\n0.375400 0.201432 0.664527 Cl\n0.798568 0.624600 0.835473 Cl\n0.206342 0.094071 0.965614 Cl\n0.692977 0.466475 0.110236 Cl\n0.466475 0.692977 0.610236 Cl\n",
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{
"id": "mp-770662",
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"structure_string": "Cd2 Co2 O6\n1.0\n5.212880 -2.538605 0.000000\n5.212880 2.538605 0.000000\n3.976612 0.000000 4.219619\nCd Co O\n2 2 6\ndirect\n0.632969 0.632969 0.632969 Cd\n0.367031 0.367031 0.367031 Cd\n0.837073 0.837073 0.837073 Co\n0.162927 0.162927 0.162927 Co\n0.558624 0.967511 0.183496 O\n0.816504 0.441376 0.032489 O\n0.032489 0.816504 0.441376 O\n0.967511 0.183496 0.558624 O\n0.183496 0.558624 0.967511 O\n0.441376 0.032489 0.816504 O\n",
"nsites": 10,
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"formula_full": "Cd2 Co2 O6",
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"updated_at": "2021-11-28T01:35:05.040000Z",
"spacegroup": 148
},
{
"id": "mp-754494",
"created_at": "2022-09-04T14:40:39.321296Z",
"structure_string": "Ba2 La2 Br10\n1.0\n4.692486 0.000000 0.000000\n0.000000 8.351732 0.000000\n0.000000 0.340792 13.831454\nBa La Br\n2 2 10\ndirect\n0.250000 0.937907 0.844973 Ba\n0.750000 0.062093 0.155027 Ba\n0.750000 0.567910 0.652379 La\n0.250000 0.432090 0.347621 La\n0.750000 0.922049 0.661676 Br\n0.250000 0.841132 0.074208 Br\n0.250000 0.675812 0.517499 Br\n0.750000 0.637788 0.859152 Br\n0.750000 0.636948 0.286463 Br\n0.250000 0.363052 0.713537 Br\n0.250000 0.362212 0.140848 Br\n0.750000 0.324188 0.482501 Br\n0.750000 0.158868 0.925792 Br\n0.250000 0.077951 0.338324 Br\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.140181332775275,
"density_atomic": 0.025827398509633767,
"volume": 542.0600140884465,
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"formula_full": "Ba2 La2 Br10",
"formula_reduced": "BaLaBr5",
"formula_anonymous": "ABC5",
"energy": -64.3226334,
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"updated_at": "2021-11-28T01:35:02.876000Z",
"spacegroup": 11
},
{
"id": "mp-865450",
"created_at": "2022-09-04T14:40:39.744098Z",
"structure_string": "Th2 Ga6\n1.0\n3.235420 -5.603912 0.000000\n3.235420 5.603912 0.000000\n0.000000 0.000000 4.621743\nTh Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n0.143321 0.286642 0.250000 Ga\n0.713358 0.856679 0.250000 Ga\n0.143321 0.856679 0.250000 Ga\n0.856679 0.713358 0.750000 Ga\n0.286642 0.143321 0.750000 Ga\n0.856679 0.143321 0.750000 Ga\n",
"nsites": 8,
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"elements": [
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"density": 8.743066586676939,
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"volume": 167.59372751573477,
"volume_molar": 12.615912719910499,
"formula_full": "Th2 Ga6",
"formula_reduced": "ThGa3",
"formula_anonymous": "AB3",
"energy": -37.21011711,
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"updated_at": "2021-11-28T01:35:02.646000Z",
"spacegroup": 194
},
{
"id": "mp-1219816",
"created_at": "2022-09-04T14:40:40.046951Z",
"structure_string": "Rb12 Sn2 Sb6 O1\n1.0\n6.283835 -10.883922 0.000000\n6.283835 10.883922 0.000000\n0.000000 0.000000 6.348619\nRb Sn Sb O\n12 2 6 1\ndirect\n0.454177 0.545823 0.249359 Rb\n0.454177 0.908354 0.249359 Rb\n0.091646 0.545823 0.249359 Rb\n0.545823 0.454177 0.750641 Rb\n0.545823 0.091646 0.750641 Rb\n0.908354 0.454177 0.750641 Rb\n0.111479 0.888521 0.274325 Rb\n0.111479 0.222959 0.274325 Rb\n0.777041 0.888521 0.274325 Rb\n0.888521 0.111479 0.725675 Rb\n0.888521 0.777041 0.725675 Rb\n0.222959 0.111479 0.725675 Rb\n0.333333 0.666667 0.750276 Sn\n0.666667 0.333333 0.249724 Sn\n0.792905 0.207095 0.246401 Sb\n0.792905 0.585811 0.246401 Sb\n0.414189 0.207095 0.246401 Sb\n0.207095 0.792905 0.753599 Sb\n0.207095 0.414189 0.753599 Sb\n0.585811 0.792905 0.753599 Sb\n0.000000 0.000000 0.500000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Sn",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb-Sn",
"density": 3.8427112600305815,
"density_atomic": 0.02418242452251296,
"volume": 868.3992781803066,
"volume_molar": 24.902965186115253,
"formula_full": "Rb12 Sn2 Sb6 O1",
"formula_reduced": "Rb12Sn2Sb6O",
"formula_anonymous": "AB2C6D12",
"energy": -61.22431043,
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"spacegroup": 164
},
{
"id": "mp-1213812",
"created_at": "2022-09-04T14:40:39.843826Z",
"structure_string": "Ce4 Cd4 O12\n1.0\n4.230612 0.000000 4.262849\n4.228226 0.000000 -4.260507\n0.000000 8.480962 0.000000\nCe Cd O\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.464240 0.965125 0.250000 Cd\n0.535760 0.034875 0.750000 Cd\n0.016364 0.516251 0.250000 Cd\n0.983636 0.483749 0.750000 Cd\n0.660876 0.839201 0.999210 O\n0.339124 0.160799 0.000790 O\n0.339124 0.160799 0.499210 O\n0.660876 0.839201 0.500790 O\n0.397324 0.560200 0.250000 O\n0.602676 0.439800 0.750000 O\n0.058768 0.896681 0.250000 O\n0.941232 0.103319 0.750000 O\n0.826354 0.326465 0.067441 O\n0.173646 0.673535 0.932559 O\n0.173646 0.673535 0.567441 O\n0.826354 0.326465 0.432559 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cd-Ce-O",
"density": 6.529103599984977,
"density_atomic": 0.06541744407676983,
"volume": 305.7288508020773,
"volume_molar": 9.205710869615743,
"formula_full": "Ce4 Cd4 O12",
"formula_reduced": "CeCdO3",
"formula_anonymous": "ABC3",
"energy": -141.30216309,
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"spacegroup": 63
},
{
"id": "mp-1219474",
"created_at": "2022-09-04T14:40:39.619401Z",
"structure_string": "Sb3 Au1\n1.0\n3.063195 0.000000 0.000000\n0.000000 3.063195 0.000000\n0.000000 0.000000 11.815135\nSb Au\n3 1\ndirect\n0.000000 0.000000 0.231221 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.768779 Sb\n0.000000 0.000000 0.000000 Au\n",
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],
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"density": 8.421470549548841,
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"volume": 110.86334475590245,
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"formula_full": "Sb3 Au1",
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"spacegroup": 123
},
{
"id": "mp-11585",
"created_at": "2022-09-04T14:40:39.226664Z",
"structure_string": "La2 Mg1 Ge1 O6\n1.0\n4.760445 -2.790340 0.000000\n4.760445 2.790340 0.000000\n3.124884 0.000000 4.547850\nLa Mg Ge O\n2 1 1 6\ndirect\n0.749417 0.749417 0.749417 La\n0.250583 0.250583 0.250583 La\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ge\n0.806612 0.263517 0.675099 O\n0.675099 0.806612 0.263517 O\n0.263517 0.675099 0.806612 O\n0.736483 0.324901 0.193388 O\n0.324901 0.193388 0.736483 O\n0.193388 0.736483 0.324901 O\n",
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],
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"volume": 120.82054890339442,
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"formula_full": "La2 Mg1 Ge1 O6",
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"energy": -78.36842561,
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"spacegroup": 148
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{
"id": "mp-1366160",
"created_at": "2022-09-04T14:40:39.644616Z",
"structure_string": "Ca40 H15 N20\n1.0\n7.181309 0.000000 0.000000\n-3.585366 6.224239 0.000000\n-0.021231 -4.131284 29.346226\nCa H N\n40 15 20\ndirect\n0.312249 0.630353 0.053116 Ca\n0.407542 0.451319 0.142458 Ca\n0.767576 0.634133 0.051974 Ca\n0.312188 0.182226 0.052767 Ca\n0.513899 0.233641 0.252325 Ca\n0.882601 0.417788 0.147249 Ca\n0.798602 0.148708 0.057553 Ca\n0.435090 0.969726 0.146896 Ca\n0.606179 0.051336 0.342464 Ca\n0.965083 0.230805 0.252763 Ca\n0.885383 0.965731 0.148036 Ca\n0.516403 0.782232 0.252763 Ca\n0.713927 0.833729 0.452326 Ca\n0.083520 0.017781 0.347256 Ca\n0.993859 0.748687 0.257550 Ca\n0.634943 0.569222 0.347258 Ca\n0.165054 0.830774 0.452749 Ca\n0.806182 0.651337 0.542458 Ca\n0.086067 0.566271 0.347683 Ca\n0.716474 0.382211 0.452753 Ca\n0.913933 0.433729 0.652317 Ca\n0.283526 0.617789 0.547247 Ca\n0.834946 0.169226 0.547251 Ca\n0.193818 0.348663 0.457542 Ca\n0.006141 0.251313 0.742450 Ca\n0.365057 0.430778 0.652742 Ca\n0.286073 0.166271 0.547674 Ca\n0.916480 0.982219 0.652744 Ca\n0.114617 0.034269 0.851964 Ca\n0.483597 0.217768 0.747237 Ca\n0.393821 0.948664 0.657536 Ca\n0.034917 0.769195 0.747237 Ca\n0.201398 0.851292 0.942447 Ca\n0.564909 0.030274 0.853104 Ca\n0.486101 0.766359 0.747675 Ca\n0.117399 0.582212 0.852751 Ca\n0.687812 0.817774 0.947233 Ca\n0.592458 0.548681 0.857542 Ca\n0.232424 0.365867 0.948026 Ca\n0.687751 0.369647 0.946884 Ca\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.199915 0.100019 0.200000 H\n0.400005 0.700006 0.399996 H\n0.700003 0.600046 0.200001 H\n0.099148 0.800007 0.099994 H\n0.300008 0.400008 0.299991 H\n0.599995 0.299994 0.600004 H\n0.899998 0.199999 0.399996 H\n0.900852 0.199993 0.900006 H\n0.800085 0.899981 0.800000 H\n0.699992 0.599992 0.700009 H\n0.100002 0.800001 0.600004 H\n0.500000 0.000000 0.500000 H\n0.299997 0.399954 0.799999 H\n0.500000 0.500000 0.000000 N\n0.099869 0.299767 0.100143 N\n0.600241 0.300231 0.099842 N\n0.800007 0.400010 0.299988 N\n0.700151 0.100008 0.199993 N\n0.300018 0.900002 0.299990 N\n0.800000 0.899997 0.299991 N\n0.600316 0.800012 0.099990 N\n0.000000 0.000000 0.500000 N\n0.900005 0.700001 0.399993 N\n0.500000 0.500000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.199993 0.599990 0.700012 N\n0.699982 0.099998 0.700010 N\n0.099995 0.299999 0.600007 N\n0.200000 0.100003 0.700009 N\n0.299849 0.899992 0.800007 N\n0.900131 0.700233 0.899857 N\n0.399759 0.699769 0.900158 N\n0.399684 0.199988 0.900010 N\n",
"nsites": 75,
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"volume": 1311.7229962140634,
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"formula_full": "Ca40 H15 N20",
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},
{
"id": "mp-3792",
"created_at": "2022-09-04T14:40:39.647835Z",
"structure_string": "Y4 Al4 O12\n1.0\n5.226516 0.000000 0.000000\n0.000000 5.387206 0.000000\n0.000000 0.000000 7.453299\nY Al O\n4 4 12\ndirect\n0.012846 0.945822 0.750000 Y\n0.512846 0.554178 0.250000 Y\n0.487154 0.445822 0.750000 Y\n0.987154 0.054178 0.250000 Y\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.706009 0.293887 0.454774 O\n0.206009 0.206113 0.545226 O\n0.793991 0.793887 0.045226 O\n0.293991 0.706113 0.954774 O\n0.293991 0.706113 0.545226 O\n0.793991 0.793887 0.454774 O\n0.206009 0.206113 0.954774 O\n0.706009 0.293887 0.045226 O\n0.085779 0.477039 0.250000 O\n0.585779 0.022961 0.750000 O\n0.414221 0.977039 0.250000 O\n0.914221 0.522961 0.750000 O\n",
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"formula_full": "Y4 Al4 O12",
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{
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{
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]
}