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{
"id": "mp-626449",
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"structure_string": "P4 H12 O16\n1.0\n4.959821 0.000000 0.000000\n0.000000 5.896020 0.000000\n0.000000 1.284350 11.028837\nP H O\n4 12 16\ndirect\n0.785791 0.796354 0.640573 P\n0.285791 0.203646 0.859427 P\n0.214209 0.203646 0.359427 P\n0.714209 0.796354 0.140573 P\n0.454840 0.762720 0.510281 H\n0.954840 0.237280 0.989719 H\n0.545160 0.237280 0.489719 H\n0.045160 0.762720 0.010281 H\n0.944517 0.141685 0.673427 H\n0.444517 0.858315 0.826573 H\n0.055483 0.858315 0.326573 H\n0.555483 0.141685 0.173427 H\n0.102955 0.533743 0.681912 H\n0.602955 0.466257 0.818088 H\n0.897045 0.466257 0.318088 H\n0.397045 0.533743 0.181912 H\n0.648050 0.728852 0.522024 O\n0.148050 0.271148 0.977976 O\n0.351950 0.271148 0.477976 O\n0.851950 0.728852 0.022024 O\n0.813463 0.062202 0.619672 O\n0.313463 0.937798 0.880328 O\n0.186537 0.937798 0.380328 O\n0.686537 0.062202 0.119672 O\n0.633003 0.712914 0.755620 O\n0.133003 0.287086 0.744380 O\n0.366997 0.287086 0.244380 O\n0.866997 0.712914 0.255620 O\n0.075326 0.693743 0.636576 O\n0.575326 0.306257 0.863424 O\n0.924674 0.306257 0.363424 O\n0.424674 0.693743 0.136576 O\n",
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{
"id": "mp-862485",
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{
"id": "mp-1366002",
"created_at": "2022-09-04T14:41:20.784988Z",
"structure_string": "Ba12 Y16 Co12 O60\n1.0\n5.689027 0.000000 0.000000\n0.000000 12.059629 0.000000\n0.000000 0.000000 21.454470\nBa Y Co O\n12 16 12 60\ndirect\n0.750000 0.107232 0.977077 Ba\n0.750000 0.110244 0.311916 Ba\n0.750000 0.103889 0.641071 Ba\n0.250000 0.889756 0.688084 Ba\n0.250000 0.892768 0.022923 Ba\n0.250000 0.896111 0.358929 Ba\n0.250000 0.389756 0.811916 Ba\n0.250000 0.396111 0.141071 Ba\n0.250000 0.392768 0.477077 Ba\n0.750000 0.603889 0.858929 Ba\n0.750000 0.610244 0.188084 Ba\n0.750000 0.607232 0.522923 Ba\n0.750000 0.701619 0.709164 Y\n0.750000 0.693178 0.369327 Y\n0.250000 0.298381 0.290836 Y\n0.250000 0.306822 0.630673 Y\n0.250000 0.806822 0.869327 Y\n0.250000 0.798381 0.209164 Y\n0.750000 0.201619 0.790836 Y\n0.750000 0.193178 0.130673 Y\n0.750000 0.911870 0.125778 Y\n0.750000 0.934614 0.465612 Y\n0.250000 0.088130 0.874222 Y\n0.250000 0.065386 0.534388 Y\n0.250000 0.565386 0.965612 Y\n0.250000 0.588130 0.625778 Y\n0.750000 0.434614 0.034388 Y\n0.750000 0.411870 0.374222 Y\n0.750000 0.344902 0.899161 Co\n0.750000 0.351487 0.230604 Co\n0.750000 0.343131 0.560691 Co\n0.250000 0.648513 0.769396 Co\n0.250000 0.655098 0.100839 Co\n0.250000 0.656869 0.439309 Co\n0.250000 0.148513 0.730604 Co\n0.250000 0.156869 0.060691 Co\n0.250000 0.155098 0.399161 Co\n0.750000 0.843131 0.939309 Co\n0.750000 0.851487 0.269396 Co\n0.750000 0.844902 0.600839 Co\n0.034582 0.573077 0.721621 O\n0.031580 0.562244 0.058037 O\n0.004729 0.560081 0.405183 O\n0.531580 0.437756 0.941963 O\n0.534582 0.426923 0.278379 O\n0.504729 0.439919 0.594817 O\n0.995271 0.939919 0.905183 O\n0.965418 0.926923 0.221621 O\n0.968420 0.937756 0.558037 O\n0.465418 0.073077 0.778379 O\n0.495271 0.060081 0.094817 O\n0.468420 0.062244 0.441963 O\n0.968420 0.437756 0.941963 O\n0.965418 0.426923 0.278379 O\n0.995271 0.439919 0.594817 O\n0.465418 0.573077 0.721621 O\n0.468420 0.562244 0.058037 O\n0.495271 0.560081 0.405183 O\n0.034582 0.073077 0.778379 O\n0.004729 0.060081 0.094817 O\n0.031580 0.062244 0.441963 O\n0.504729 0.939919 0.905183 O\n0.534582 0.926923 0.221621 O\n0.531580 0.937756 0.558037 O\n0.475670 0.758734 0.782148 O\n0.475171 0.769324 0.119890 O\n0.491992 0.768481 0.438728 O\n0.975171 0.230676 0.880110 O\n0.975670 0.241266 0.217852 O\n0.991992 0.231519 0.561272 O\n0.508008 0.731519 0.938728 O\n0.524330 0.741266 0.282148 O\n0.524829 0.730676 0.619890 O\n0.024330 0.258734 0.717852 O\n0.008008 0.268481 0.061272 O\n0.024829 0.269324 0.380110 O\n0.524829 0.230676 0.880110 O\n0.524330 0.241266 0.217852 O\n0.508008 0.231519 0.561272 O\n0.024330 0.758734 0.782148 O\n0.024829 0.769324 0.119890 O\n0.008008 0.768481 0.438728 O\n0.475670 0.258734 0.717852 O\n0.491992 0.268481 0.061272 O\n0.475171 0.269324 0.380110 O\n0.991992 0.731519 0.938728 O\n0.975670 0.741266 0.282148 O\n0.975171 0.730676 0.619890 O\n0.750000 0.896021 0.680160 O\n0.750000 0.894811 0.018241 O\n0.750000 0.902971 0.352552 O\n0.250000 0.105189 0.981759 O\n0.250000 0.103979 0.319840 O\n0.250000 0.097029 0.647448 O\n0.250000 0.597029 0.852552 O\n0.250000 0.603979 0.180160 O\n0.250000 0.605189 0.518241 O\n0.750000 0.396021 0.819840 O\n0.750000 0.402971 0.147448 O\n0.750000 0.394811 0.481759 O\n",
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"formula_full": "Ba12 Y16 Co12 O60",
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{
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"structure_string": "Gd8 Mg4 S16\n1.0\n3.884538 0.000000 0.000000\n0.000000 12.728385 0.000000\n0.000000 0.000000 13.619775\nGd Mg S\n8 4 16\ndirect\n0.250000 0.118951 0.074989 Gd\n0.750000 0.881049 0.925011 Gd\n0.750000 0.381049 0.574989 Gd\n0.250000 0.618951 0.425011 Gd\n0.250000 0.135376 0.706417 Gd\n0.750000 0.864624 0.293583 Gd\n0.750000 0.364624 0.206417 Gd\n0.250000 0.635376 0.793583 Gd\n0.750000 0.110148 0.455854 Mg\n0.250000 0.889852 0.544146 Mg\n0.250000 0.389852 0.955854 Mg\n0.750000 0.610148 0.044146 Mg\n0.750000 0.005890 0.615017 S\n0.250000 0.994110 0.384983 S\n0.250000 0.494110 0.115017 S\n0.750000 0.505890 0.884983 S\n0.250000 0.026664 0.884742 S\n0.750000 0.973336 0.115258 S\n0.750000 0.473336 0.384742 S\n0.250000 0.526664 0.615258 S\n0.250000 0.228005 0.246939 S\n0.750000 0.771995 0.753061 S\n0.750000 0.271995 0.746939 S\n0.250000 0.728005 0.253061 S\n0.750000 0.265074 0.016873 S\n0.250000 0.734926 0.983127 S\n0.250000 0.234926 0.516873 S\n0.750000 0.765074 0.483127 S\n",
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{
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"structure_string": "Eu1 Zr2 Sn1 O6\n1.0\n0.000000 0.000000 4.228250\n4.087796 -4.117583 0.000000\n4.087796 4.117583 0.000000\nEu Zr Sn O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Eu\n-0.000000 -0.000000 0.500000 Zr\n-0.000000 0.500000 0.000000 Zr\n0.500000 -0.000000 0.000000 Sn\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n-0.000000 0.316695 0.683305 O\n-0.000000 0.683305 0.316695 O\n-0.000000 0.813499 0.813499 O\n0.000000 0.186501 0.186501 O\n",
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{
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{
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"structure_string": "Li2 Pr1 P2\n1.0\n2.100306 -3.637837 0.000000\n2.100306 3.637837 0.000000\n0.000000 0.000000 6.850041\nLi Pr P\n2 1 2\ndirect\n0.666667 0.333333 0.375648 Li\n0.333333 0.666667 0.624352 Li\n0.000000 0.000000 0.000000 Pr\n0.666667 0.333333 0.754580 P\n0.333333 0.666667 0.245420 P\n",
"nsites": 5,
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"elements": [
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],
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"formula_full": "Li2 Pr1 P2",
"formula_reduced": "Li2PrP2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:08.976000Z",
"spacegroup": 164
},
{
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"created_at": "2022-09-04T14:41:20.823139Z",
"structure_string": "Er3 Ga6 Ni9\n1.0\n4.351027 -7.536199 0.000000\n4.351027 7.536199 0.000000\n0.000000 0.000000 4.072803\nEr Ga Ni\n3 6 9\ndirect\n0.666667 0.333333 0.500000 Er\n0.333333 0.666667 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.484388 0.484388 0.000000 Ga\n0.515612 0.000000 0.000000 Ga\n0.000000 0.515612 0.000000 Ga\n0.727742 0.727742 0.500000 Ga\n0.272258 0.000000 0.500000 Ga\n0.000000 0.272258 0.500000 Ga\n0.822415 0.194706 0.000000 Ni\n0.805294 0.627709 0.000000 Ni\n0.372291 0.177585 0.000000 Ni\n0.194706 0.822415 0.000000 Ni\n0.627709 0.805294 0.000000 Ni\n0.177585 0.372291 0.000000 Ni\n0.295149 0.295149 0.500000 Ni\n0.704851 0.000000 0.500000 Ni\n0.000000 0.704851 0.500000 Ni\n",
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"elements": [
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],
"chemical_system": "Er-Ga-Ni",
"density": 9.004441161549149,
"density_atomic": 0.06739147615800098,
"volume": 267.0960932477359,
"volume_molar": 8.936057055466396,
"formula_full": "Er3 Ga6 Ni9",
"formula_reduced": "ErGa2Ni3",
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"spacegroup": 189
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{
"id": "mp-1218380",
"created_at": "2022-09-04T14:41:20.825358Z",
"structure_string": "Sr1 Ca3 Ag4\n1.0\n-4.131155 0.000000 0.000000\n0.000000 0.000000 -4.822903\n0.000000 -11.498535 0.000000\nSr Ca Ag\n1 3 4\ndirect\n0.500000 0.750000 0.355539 Sr\n0.000000 0.750000 0.860862 Ca\n0.000000 0.250000 0.132146 Ca\n0.500000 0.250000 0.645079 Ca\n0.500000 0.750000 0.067031 Ag\n0.000000 0.750000 0.582358 Ag\n0.000000 0.250000 0.432101 Ag\n0.500000 0.250000 0.924884 Ag\n",
"nsites": 8,
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"elements": [
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"Ca",
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],
"chemical_system": "Ag-Ca-Sr",
"density": 4.633930103771679,
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"volume": 229.09864929992756,
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"formula_full": "Sr1 Ca3 Ag4",
"formula_reduced": "SrCa3Ag4",
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"energy": -21.57874078,
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"updated_at": "2021-11-28T01:35:16.125000Z",
"spacegroup": 25
}
]
}