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{
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{
"id": "mp-1212799",
"created_at": "2022-09-04T14:43:52.265220Z",
"structure_string": "Ga8 O10\n1.0\n-4.451004 -4.878011 0.000000\n-4.451004 4.878011 0.000000\n4.451004 0.000000 -4.972347\nGa O\n8 10\ndirect\n0.277922 0.110446 0.650140 Ga\n0.372218 0.539694 0.650140 Ga\n0.889554 0.722078 0.349860 Ga\n0.972078 0.639554 0.849860 Ga\n0.460306 0.627782 0.349860 Ga\n0.877782 0.210306 0.849860 Ga\n0.360446 0.027922 0.150140 Ga\n0.789694 0.122218 0.150140 Ga\n0.180012 0.449385 0.980810 O\n0.800798 0.531425 0.980810 O\n0.550615 0.819988 0.019190 O\n0.069988 0.300615 0.519190 O\n0.468575 0.199202 0.019190 O\n0.449202 0.218575 0.519190 O\n0.699385 0.930012 0.480810 O\n0.781425 0.550798 0.480810 O\n0.000000 0.000000 0.000000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "Ga8 O10",
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"spacegroup": 70
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{
"id": "mp-21055",
"created_at": "2022-09-04T14:43:40.318555Z",
"structure_string": "Ce2 Ge4\n1.0\n-2.075424 2.075424 7.926383\n2.075424 -2.075424 7.926383\n2.075424 2.075424 -7.926383\nCe Ge\n2 4\ndirect\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.830322 0.330322 0.500000 Ge\n0.919678 0.919678 0.000000 Ge\n0.669678 0.169678 0.500000 Ge\n0.080322 0.080322 0.000000 Ge\n",
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"Ce",
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"density": 6.940300280320133,
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"volume": 136.56792597150093,
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"formula_full": "Ce2 Ge4",
"formula_reduced": "CeGe2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:36:14.671000Z",
"spacegroup": 141
},
{
"id": "mp-1245221",
"created_at": "2022-09-04T14:43:40.651005Z",
"structure_string": "V30 O75\n1.0\n12.131039 0.136621 0.335136\n0.126430 13.024681 -0.475236\n0.355043 -0.505023 12.182276\nV O\n30 75\ndirect\n0.094753 0.792228 0.148983 V\n0.979517 0.872384 0.653900 V\n0.020807 0.107053 0.143909 V\n0.829456 0.156449 0.345469 V\n0.938195 0.925788 0.968234 V\n0.140623 0.818440 0.823158 V\n0.007961 0.588178 0.880825 V\n0.462981 0.609581 0.262127 V\n0.690130 0.496609 0.614799 V\n0.067750 0.523177 0.160107 V\n0.565145 0.141632 0.415173 V\n0.399820 0.953075 0.479384 V\n0.329981 0.832478 0.945830 V\n0.567239 0.217104 0.795820 V\n0.868222 0.662559 0.505718 V\n0.133511 0.185032 0.513322 V\n0.124743 0.933122 0.407509 V\n0.289314 0.074053 0.075079 V\n0.410391 0.531073 0.518100 V\n0.731186 0.351041 0.834988 V\n0.261071 0.476807 0.775016 V\n0.484301 0.969350 0.746892 V\n0.505268 0.311571 0.557439 V\n0.813454 0.396530 0.230977 V\n0.714296 0.614296 0.872361 V\n0.214756 0.407216 0.373872 V\n0.726653 0.642559 0.287136 V\n0.582477 0.764838 0.986591 V\n0.343997 0.495988 0.037057 V\n0.402733 0.293813 0.164374 V\n0.147470 0.309772 0.437578 O\n0.162909 0.067603 0.159915 O\n0.813504 0.671191 0.190180 O\n0.057729 0.709585 0.886031 O\n0.804160 0.536496 0.535975 O\n0.673001 0.491899 0.884409 O\n0.386820 0.157666 0.144902 O\n0.982200 0.632019 0.434385 O\n0.587780 0.681487 0.256010 O\n0.979607 0.055182 0.012822 O\n0.860380 0.606066 0.848213 O\n0.344290 0.947099 0.045165 O\n0.220950 0.538223 0.093777 O\n0.352802 0.361436 0.050656 O\n0.701501 0.211683 0.751394 O\n0.501416 0.299788 0.704209 O\n0.466916 0.522821 0.367106 O\n0.634950 0.739928 0.848915 O\n0.446210 0.550296 0.119275 O\n0.061842 0.672771 0.189030 O\n0.059517 0.337956 0.967524 O\n0.261192 0.125328 0.963616 O\n0.097053 0.063749 0.420851 O\n0.133819 0.468205 0.289096 O\n0.110634 0.370223 0.047575 O\n0.213016 0.786968 0.068306 O\n0.258073 0.353421 0.768018 O\n0.825517 0.289901 0.322236 O\n0.893249 0.751383 0.615815 O\n0.112630 0.519285 0.793947 O\n0.851624 0.346383 0.883327 O\n0.265348 0.742238 0.847685 O\n0.430132 0.750111 0.996811 O\n0.272099 0.503600 0.461778 O\n0.043805 0.873130 0.497803 O\n0.572071 0.165490 0.554437 O\n0.454619 0.055883 0.397354 O\n0.760992 0.352037 0.119053 O\n0.727920 0.505592 0.294773 O\n0.666554 0.593201 0.712948 O\n0.675970 0.660137 0.015174 O\n0.735358 0.396780 0.682011 O\n0.936687 0.456022 0.197314 O\n0.045424 0.207836 0.618118 O\n0.806121 0.927762 0.973237 O\n0.360296 0.689136 0.291014 O\n0.923838 0.075884 0.253129 O\n0.323974 0.345807 0.286057 O\n0.909918 0.979233 0.658497 O\n0.987584 0.846593 0.073866 O\n0.433484 0.650939 0.543418 O\n0.375752 0.326767 0.539357 O\n0.265095 0.915139 0.439504 O\n0.482151 0.856472 0.445698 O\n0.107962 0.878512 0.270073 O\n0.502304 0.095729 0.814600 O\n0.984525 0.876515 0.830774 O\n0.766822 0.706427 0.415120 O\n0.864685 0.147990 0.469335 O\n0.530695 0.318873 0.176253 O\n0.418298 0.886640 0.841816 O\n0.536941 0.269316 0.398275 O\n0.339846 0.513785 0.660417 O\n0.252297 0.146923 0.557485 O\n0.585379 0.300150 0.907732 O\n0.016223 0.230920 0.150239 O\n0.190052 0.918177 0.903211 O\n0.690414 0.103564 0.340649 O\n0.406839 0.979972 0.625621 O\n0.552050 0.451460 0.553467 O\n0.604202 0.921573 0.707435 O\n0.610573 0.876396 0.043088 O\n0.009634 0.550965 0.008431 O\n0.342613 0.514839 0.895078 O\n0.140195 0.839076 0.687116 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.3593760785951066,
"density_atomic": 0.054684112597265765,
"volume": 1920.1189342377672,
"volume_molar": 11.012596664686681,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -833.57297422,
"energy_per_atom": -7.938790230666666,
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"band_gap": 0.9146,
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"total_magnetization": 3e-07,
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"updated_at": "2021-11-28T01:36:21.900000Z",
"spacegroup": 1
},
{
"id": "mp-1183156",
"created_at": "2022-09-04T14:43:52.264673Z",
"structure_string": "Ag3 Rh1\n1.0\n0.000000 3.247903 3.247903\n3.247903 0.000000 3.247903\n3.247903 3.247903 0.000000\nAg Rh\n3 1\ndirect\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
"Ag",
"Rh"
],
"chemical_system": "Ag-Rh",
"density": 10.335685136954602,
"density_atomic": 0.05837418693464968,
"volume": 68.52343835603276,
"volume_molar": 10.316444778480305,
"formula_full": "Ag3 Rh1",
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"formula_anonymous": "AB3",
"energy": -14.94627643,
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"updated_at": "2021-11-28T01:36:23.002000Z",
"spacegroup": 225
},
{
"id": "mp-1224812",
"created_at": "2022-09-04T14:43:52.128836Z",
"structure_string": "Ga1 Co4\n1.0\n10.068144 -1.292679 0.000000\n10.068144 1.292679 0.000000\n9.902173 0.000000 2.232826\nGa Co\n1 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.597937 0.597937 0.597937 Co\n0.200188 0.200188 0.200188 Co\n0.799812 0.799812 0.799812 Co\n0.402063 0.402063 0.402063 Co\n",
"nsites": 5,
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"elements": [
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"Co"
],
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"density": 8.727150322827569,
"density_atomic": 0.08602902799205395,
"volume": 58.11991738953303,
"volume_molar": 7.000126469586792,
"formula_full": "Ga1 Co4",
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"energy": -31.24471259,
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"spacegroup": 166
},
{
"id": "mp-19816",
"created_at": "2022-09-04T14:43:52.213442Z",
"structure_string": "Sm4 In2\n1.0\n2.773845 -4.804440 0.000000\n2.773845 4.804440 0.000000\n0.000000 0.000000 6.911947\nSm In\n4 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.250000 Sm\n0.333333 0.666667 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n",
"nsites": 6,
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],
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"density": 7.49090828404851,
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"volume": 184.22788171794477,
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"updated_at": "2021-11-28T01:36:18.769000Z",
"spacegroup": 194
},
{
"id": "mp-582709",
"created_at": "2022-09-04T14:43:44.617085Z",
"structure_string": "Y26 Cd116\n1.0\n7.895366 -13.675175 0.000000\n7.895366 13.675175 0.000000\n0.000000 0.000000 15.567654\nY Cd\n26 116\ndirect\n0.412148 0.206074 0.552809 Y\n0.871338 0.742676 0.250000 Y\n0.206074 0.412148 0.052809 Y\n0.088834 0.544417 0.750000 Y\n0.793926 0.587852 0.947191 Y\n0.793926 0.206074 0.552809 Y\n0.911166 0.455583 0.250000 Y\n0.793926 0.206074 0.947191 Y\n0.793926 0.587852 0.552809 Y\n0.455583 0.911166 0.750000 Y\n0.128662 0.871338 0.750000 Y\n0.871338 0.128662 0.250000 Y\n0.587852 0.793926 0.052809 Y\n0.587852 0.793926 0.447191 Y\n0.206074 0.793926 0.447191 Y\n0.000000 0.000000 0.000000 Y\n0.455583 0.544417 0.750000 Y\n0.544417 0.088834 0.250000 Y\n0.128662 0.257324 0.750000 Y\n0.742676 0.871338 0.750000 Y\n0.206074 0.412148 0.447191 Y\n0.412148 0.206074 0.947191 Y\n0.000000 0.000000 0.500000 Y\n0.257324 0.128662 0.250000 Y\n0.206074 0.793926 0.052809 Y\n0.544417 0.455583 0.250000 Y\n0.907857 0.092143 0.655769 Cd\n0.000000 0.197466 0.000000 Cd\n0.635444 0.964118 0.601537 Cd\n0.364556 0.328674 0.398463 Cd\n0.671326 0.635444 0.101537 Cd\n0.600318 0.399682 0.051477 Cd\n0.635444 0.671326 0.898463 Cd\n0.964118 0.635444 0.101537 Cd\n0.200636 0.600318 0.948523 Cd\n0.092143 0.907857 0.344231 Cd\n0.559674 0.119348 0.647418 Cd\n0.815715 0.907857 0.344231 Cd\n0.733725 0.266275 0.750000 Cd\n0.440326 0.880652 0.352582 Cd\n0.328674 0.364556 0.898463 Cd\n0.035882 0.671326 0.898463 Cd\n0.531740 0.765870 0.841460 Cd\n0.802534 0.802534 0.000000 Cd\n0.364556 0.035882 0.398463 Cd\n0.000000 0.197466 0.500000 Cd\n0.920132 0.644950 0.750000 Cd\n0.197466 0.197466 0.500000 Cd\n0.671326 0.035882 0.101537 Cd\n0.600318 0.399682 0.448523 Cd\n0.765870 0.531740 0.341460 Cd\n0.765870 0.531740 0.158540 Cd\n0.964118 0.328674 0.101537 Cd\n0.666667 0.333333 0.596721 Cd\n0.275182 0.920132 0.250000 Cd\n0.468260 0.234130 0.341460 Cd\n0.035882 0.364556 0.601537 Cd\n0.333333 0.666667 0.750000 Cd\n0.724818 0.079868 0.750000 Cd\n0.035882 0.364556 0.898463 Cd\n0.802534 0.000000 0.500000 Cd\n0.600318 0.200636 0.448523 Cd\n0.671326 0.035882 0.398463 Cd\n0.355050 0.079868 0.750000 Cd\n0.920132 0.275182 0.750000 Cd\n0.000000 0.802534 0.000000 Cd\n0.440326 0.559674 0.147418 Cd\n0.119348 0.559674 0.352582 Cd\n0.500000 0.000000 0.500000 Cd\n0.907857 0.815715 0.844231 Cd\n0.092143 0.184285 0.155769 Cd\n0.035882 0.671326 0.601537 Cd\n0.328674 0.364556 0.601537 Cd\n0.559674 0.119348 0.852582 Cd\n0.200636 0.600318 0.551477 Cd\n0.635444 0.671326 0.601537 Cd\n0.440326 0.559674 0.352582 Cd\n0.000000 0.000000 0.250000 Cd\n0.600318 0.200636 0.051477 Cd\n0.799364 0.399682 0.448523 Cd\n0.733725 0.467450 0.750000 Cd\n0.399682 0.799364 0.948523 Cd\n0.666667 0.333333 0.903279 Cd\n0.234130 0.468260 0.841460 Cd\n0.765870 0.234130 0.158540 Cd\n0.275182 0.355050 0.250000 Cd\n0.399682 0.600318 0.551477 Cd\n0.364556 0.035882 0.101537 Cd\n0.765870 0.234130 0.341460 Cd\n0.815715 0.907857 0.155769 Cd\n0.328674 0.964118 0.898463 Cd\n0.880652 0.440326 0.852582 Cd\n0.907857 0.815715 0.655769 Cd\n0.119348 0.559674 0.147418 Cd\n0.964118 0.328674 0.398463 Cd\n0.644950 0.724818 0.250000 Cd\n0.559674 0.440326 0.852582 Cd\n0.468260 0.234130 0.158540 Cd\n0.802534 0.802534 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.184285 0.092143 0.655769 Cd\n0.197466 0.197466 0.000000 Cd\n0.197466 0.000000 0.500000 Cd\n0.079868 0.355050 0.250000 Cd\n0.671326 0.635444 0.398463 Cd\n0.531740 0.765870 0.658540 Cd\n0.799364 0.399682 0.051477 Cd\n0.364556 0.328674 0.101537 Cd\n0.234130 0.765870 0.841460 Cd\n0.666667 0.333333 0.250000 Cd\n0.440326 0.880652 0.147418 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234130 0.765870 0.658540 Cd\n0.333333 0.666667 0.403279 Cd\n0.197466 0.000000 0.000000 Cd\n0.079868 0.724818 0.250000 Cd\n0.000000 0.802534 0.500000 Cd\n0.635444 0.964118 0.898463 Cd\n0.500000 0.500000 0.500000 Cd\n0.184285 0.092143 0.844231 Cd\n0.532550 0.266275 0.750000 Cd\n0.092143 0.907857 0.155769 Cd\n0.907857 0.092143 0.844231 Cd\n0.559674 0.440326 0.647418 Cd\n0.355050 0.275182 0.750000 Cd\n0.266275 0.733725 0.250000 Cd\n0.964118 0.635444 0.398463 Cd\n0.333333 0.666667 0.096721 Cd\n0.266275 0.532550 0.250000 Cd\n0.802534 0.000000 0.000000 Cd\n0.644950 0.920132 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.880652 0.440326 0.647418 Cd\n0.328674 0.964118 0.601537 Cd\n0.000000 0.500000 0.000000 Cd\n0.092143 0.184285 0.344231 Cd\n0.399682 0.600318 0.948523 Cd\n0.234130 0.468260 0.658540 Cd\n0.724818 0.644950 0.750000 Cd\n0.399682 0.799364 0.551477 Cd\n0.467450 0.733725 0.250000 Cd\n",
"nsites": 142,
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"elements": [
"Y",
"Cd"
],
"chemical_system": "Cd-Y",
"density": 7.582874988528443,
"density_atomic": 0.042240594156958196,
"volume": 3361.6951379129373,
"volume_molar": 14.256761487830508,
"formula_full": "Y26 Cd116",
"formula_reduced": "Y13Cd58",
"formula_anonymous": "A13B58",
"energy": -303.92116917,
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"updated_at": "2021-11-28T01:36:17.396000Z",
"spacegroup": 194
},
{
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