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{
"id": "mp-1076055",
"created_at": "2022-09-04T14:41:48.661112Z",
"structure_string": "Sm4 V4 O10\n1.0\n-2.731012 2.905825 7.839409\n2.731012 -2.905825 7.839409\n2.731012 2.905825 -7.839409\nSm V O\n4 4 10\ndirect\n0.876987 0.392243 0.489888 Sm\n0.123013 0.612901 0.515256 Sm\n0.402355 0.892243 0.515256 Sm\n0.597645 0.112901 0.489888 Sm\n0.000000 0.981965 0.981965 V\n0.500000 0.481965 0.981965 V\n0.802068 0.783129 0.085197 V\n0.197932 0.283129 0.981061 V\n0.769292 0.778198 0.483095 O\n0.230708 0.713803 0.008906 O\n0.795104 0.278198 0.008906 O\n0.204896 0.213803 0.483095 O\n0.770989 0.812326 0.852653 O\n0.229011 0.081664 0.041337 O\n0.459673 0.312326 0.041337 O\n0.540327 0.581664 0.852653 O\n0.842168 0.179771 0.521938 O\n0.157832 0.679771 0.337603 O\n",
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{
"id": "mp-1104571",
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"structure_string": "Ba6 Re2 N6 O1\n1.0\n6.344212 -4.092884 0.000000\n6.344212 4.092884 0.000000\n3.703742 0.000000 6.578983\nBa Re N O\n6 2 6 1\ndirect\n0.332755 0.183770 0.739619 Ba\n0.183770 0.739619 0.332755 Ba\n0.739619 0.332755 0.183770 Ba\n0.667245 0.816230 0.260381 Ba\n0.816230 0.260381 0.667245 Ba\n0.260381 0.667245 0.816230 Ba\n0.249973 0.249973 0.249973 Re\n0.750027 0.750027 0.750027 Re\n0.232433 0.038767 0.483384 N\n0.038767 0.483384 0.232433 N\n0.483384 0.232433 0.038767 N\n0.767567 0.961233 0.516616 N\n0.961233 0.516616 0.767567 N\n0.516616 0.767567 0.961233 N\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ba6 Re2 N6 O1",
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"updated_at": "2021-11-28T01:35:31.100000Z",
"spacegroup": 148
},
{
"id": "mp-690531",
"created_at": "2022-09-04T14:41:36.849179Z",
"structure_string": "La5 Mn5 O18\n1.0\n5.409686 0.000000 0.000000\n-0.001588 5.483699 0.000000\n-2.496880 -2.740933 11.647053\nLa Mn O\n5 5 18\ndirect\n0.923587 0.426476 0.843915 La\n0.419476 0.923378 0.838640 La\n0.578357 0.078526 0.155271 La\n0.079664 0.581278 0.161901 La\n0.750483 0.249499 0.499860 La\n0.666831 0.675124 0.339151 Mn\n0.331601 0.327766 0.660476 Mn\n0.833256 0.827084 0.662850 Mn\n0.500501 0.501996 0.000217 Mn\n0.169666 0.176254 0.337524 Mn\n0.390173 0.887514 0.305725 O\n0.877033 0.932377 0.311359 O\n0.039717 0.534983 0.656334 O\n0.746718 0.806907 0.497194 O\n0.905266 0.868566 0.820658 O\n0.558019 0.590081 0.652528 O\n0.774852 0.724730 0.015653 O\n0.709876 0.227660 0.982847 O\n0.418023 0.469902 0.833156 O\n0.585218 0.534981 0.167233 O\n0.283505 0.767931 0.013167 O\n0.230597 0.274279 0.988628 O\n0.462594 0.383689 0.343979 O\n0.092300 0.138079 0.179442 O\n0.252393 0.196329 0.502638 O\n0.936805 0.438220 0.347134 O\n0.112055 0.083805 0.694419 O\n0.621435 0.122585 0.688103 O\n",
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"elements": [
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"volume": 345.51087208481704,
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"formula_full": "La5 Mn5 O18",
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"energy": -234.63671186,
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"spacegroup": 1
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{
"id": "mp-1196892",
"created_at": "2022-09-04T14:41:36.854016Z",
"structure_string": "Rb4 Er4 P8 O28\n1.0\n11.016253 0.000000 0.000000\n0.000000 7.798441 0.000000\n0.000000 2.339978 8.433505\nRb Er P O\n4 4 8 28\ndirect\n0.180089 0.309818 0.560700 Rb\n0.680089 0.690182 0.939300 Rb\n0.819911 0.690182 0.439300 Rb\n0.319911 0.309818 0.060700 Rb\n0.097644 0.733868 0.748648 Er\n0.597644 0.266132 0.751352 Er\n0.902356 0.266132 0.251352 Er\n0.402356 0.733868 0.248648 Er\n0.100046 0.630587 0.183738 P\n0.600046 0.369413 0.316262 P\n0.899954 0.369413 0.816262 P\n0.399954 0.630587 0.683738 P\n0.137899 0.937033 0.314425 P\n0.637899 0.062967 0.185575 P\n0.862101 0.062967 0.685575 P\n0.362101 0.937033 0.814425 P\n0.091195 0.643295 0.007988 O\n0.591195 0.356705 0.492012 O\n0.908805 0.356705 0.992012 O\n0.408805 0.643295 0.507988 O\n0.110604 0.832731 0.485088 O\n0.610604 0.167269 0.014912 O\n0.889396 0.167269 0.514912 O\n0.389396 0.832731 0.985088 O\n0.920911 0.878378 0.732804 O\n0.420911 0.121622 0.767196 O\n0.079089 0.121622 0.267196 O\n0.579089 0.878378 0.232804 O\n0.272281 0.577409 0.751642 O\n0.772281 0.422591 0.748358 O\n0.727719 0.422591 0.248358 O\n0.227719 0.577409 0.251642 O\n0.997824 0.491645 0.718450 O\n0.497824 0.508355 0.781550 O\n0.002176 0.508355 0.281550 O\n0.502176 0.491645 0.218450 O\n0.226727 0.948424 0.771819 O\n0.726727 0.051576 0.728181 O\n0.773273 0.051576 0.228181 O\n0.273273 0.948424 0.271819 O\n0.070735 0.829478 0.200913 O\n0.570735 0.170522 0.299087 O\n0.929265 0.170522 0.799087 O\n0.429265 0.829478 0.700913 O\n",
"nsites": 44,
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"elements": [
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"Er",
"P",
"O"
],
"chemical_system": "Er-O-P-Rb",
"density": 3.9115737583361065,
"density_atomic": 0.06072994356492369,
"volume": 724.5190332337712,
"volume_molar": 9.91626273052929,
"formula_full": "Rb4 Er4 P8 O28",
"formula_reduced": "RbErP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.87393727,
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{
"id": "mp-1213829",
"created_at": "2022-09-04T14:41:36.865380Z",
"structure_string": "Ce8 Al1 Pd24\n1.0\n8.449252 0.000000 0.000000\n0.000000 8.449252 0.000000\n0.000000 0.000000 8.449252\nCe Al Pd\n8 1 24\ndirect\n0.250624 0.250624 0.250624 Ce\n0.749376 0.749376 0.749376 Ce\n0.749376 0.749376 0.250624 Ce\n0.749376 0.250624 0.749376 Ce\n0.250624 0.250624 0.749376 Ce\n0.250624 0.749376 0.250624 Ce\n0.250624 0.749376 0.749376 Ce\n0.749376 0.250624 0.250624 Ce\n0.000000 0.000000 0.000000 Al\n0.260286 0.500000 0.000000 Pd\n0.739714 0.500000 0.000000 Pd\n0.000000 0.260286 0.500000 Pd\n0.500000 0.260286 0.000000 Pd\n0.000000 0.739714 0.500000 Pd\n0.500000 0.739714 0.000000 Pd\n0.500000 0.000000 0.260286 Pd\n0.260286 0.000000 0.500000 Pd\n0.500000 0.000000 0.739714 Pd\n0.739714 0.000000 0.500000 Pd\n0.000000 0.500000 0.260286 Pd\n0.000000 0.500000 0.739714 Pd\n0.253343 0.500000 0.500000 Pd\n0.746657 0.500000 0.500000 Pd\n0.500000 0.253343 0.500000 Pd\n0.500000 0.746657 0.500000 Pd\n0.500000 0.500000 0.253343 Pd\n0.500000 0.500000 0.746657 Pd\n0.291500 0.000000 0.000000 Pd\n0.708500 0.000000 0.000000 Pd\n0.000000 0.291500 0.000000 Pd\n0.000000 0.708500 0.000000 Pd\n0.000000 0.000000 0.291500 Pd\n0.000000 0.000000 0.708500 Pd\n",
"nsites": 33,
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"density": 10.191297864356574,
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"volume": 603.1909119730077,
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"formula_full": "Ce8 Al1 Pd24",
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"energy": -202.48970681,
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"spacegroup": 221
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{
"id": "mp-1209863",
"created_at": "2022-09-04T14:41:45.818242Z",
"structure_string": "Nd6 Nb2 Sb10\n1.0\n4.735188 -8.201587 0.000000\n4.735188 8.201587 0.000000\n0.000000 0.000000 6.261207\nNd Nb Sb\n6 2 10\ndirect\n0.620211 0.000000 0.750000 Nd\n0.379789 0.000000 0.250000 Nd\n0.000000 0.620211 0.750000 Nd\n0.000000 0.379789 0.250000 Nd\n0.379789 0.379789 0.750000 Nd\n0.620211 0.620211 0.250000 Nd\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.261164 0.000000 0.750000 Sb\n0.738836 0.000000 0.250000 Sb\n0.000000 0.261164 0.750000 Sb\n0.000000 0.738836 0.250000 Sb\n0.738836 0.738836 0.750000 Sb\n0.261164 0.261164 0.250000 Sb\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n0.666667 0.333333 0.000000 Sb\n0.333333 0.666667 0.000000 Sb\n",
"nsites": 18,
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"formula_full": "Nd6 Nb2 Sb10",
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{
"id": "mp-1047117",
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"structure_string": "Mg4 Co2 W2 O12\n1.0\n2.611150 -2.649980 -3.656811\n2.618107 2.926735 -3.948950\n7.813607 2.569253 3.675341\nMg Co W O\n4 2 2 12\ndirect\n0.324895 0.365792 0.103679 Mg\n0.825003 0.365780 0.603625 Mg\n0.071359 0.870355 0.353858 Mg\n0.571293 0.870400 0.853857 Mg\n0.248680 0.511918 0.746056 Co\n0.748580 0.511969 0.246092 Co\n0.517466 0.977839 0.501933 W\n0.017499 0.977782 0.001863 W\n0.862576 0.701462 0.050623 O\n0.362542 0.701445 0.550591 O\n0.305086 0.701551 0.193044 O\n0.804938 0.701635 0.693058 O\n0.799630 0.699430 0.400757 O\n0.299632 0.699409 0.900756 O\n0.736016 0.180843 0.452646 O\n0.236124 0.180786 0.952667 O\n0.779682 0.182219 0.135030 O\n0.279688 0.182326 0.635017 O\n0.237939 0.178805 0.315962 O\n0.738154 0.178765 0.815939 O\n",
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{
"id": "mp-3555",
"created_at": "2022-09-04T14:41:45.917324Z",
"structure_string": "La4 Si4 Ir4\n1.0\n6.431906 0.000000 0.000000\n0.000000 6.431906 0.000000\n0.000000 0.000000 6.431906\nLa Si Ir\n4 4 4\ndirect\n0.134759 0.865241 0.365241 La\n0.865241 0.365241 0.134759 La\n0.634759 0.634759 0.634759 La\n0.365241 0.134759 0.865241 La\n0.659619 0.840381 0.159619 Si\n0.159619 0.659619 0.840381 Si\n0.840381 0.159619 0.659619 Si\n0.340381 0.340381 0.340381 Si\n0.073360 0.426640 0.573360 Ir\n0.573360 0.073360 0.426640 Ir\n0.926640 0.926640 0.926640 Ir\n0.426640 0.573360 0.073360 Ir\n",
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"formula_full": "La4 Si4 Ir4",
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{
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"structure_string": "Ti1 Cd1 O3\n1.0\n4.095280 0.000000 0.000000\n0.000000 4.095280 0.000000\n0.000000 0.000000 4.095280\nTi Cd O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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{
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}