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{
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{
"id": "mp-1096341",
"created_at": "2022-09-04T14:40:40.627360Z",
"structure_string": "Cd1 In2 Ga1\n1.0\n-5.819324 5.899212 8.355359\n5.819324 -5.899212 8.355359\n5.819324 5.899212 -8.355359\nCd In Ga\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Cd\n0.000000 0.234774 0.234774 In\n0.000000 0.765226 0.765226 In\n0.000000 0.000000 0.000000 Ga\n",
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"volume": 1147.3387130629299,
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{
"id": "mp-1173897",
"created_at": "2022-09-04T14:40:40.628403Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n3.059849 0.000000 0.000000\n-0.208757 5.029314 0.000000\n-0.107159 -1.457738 4.880494\nLi Mn Co O\n2 1 1 4\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.512780 0.247698 0.226680 O\n0.962970 0.755788 0.231667 O\n0.487220 0.752302 0.773320 O\n0.037030 0.244212 0.768333 O\n",
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{
"id": "mp-1200078",
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"structure_string": "H4 Os16 C52 O60\n1.0\n0.000000 9.590132 0.000000\n-0.044789 0.000000 15.610937\n14.728157 -4.795066 -4.052819\nH Os C O\n4 16 52 60\ndirect\n0.395993 0.485191 0.220030 H\n0.175963 0.014809 0.779970 H\n0.604007 0.514809 0.779970 H\n0.824037 0.985191 0.220030 H\n0.378048 0.548696 0.137640 Os\n0.240408 0.951304 0.862360 Os\n0.621952 0.451304 0.862360 Os\n0.759592 0.048696 0.137640 Os\n0.420184 0.552975 0.334077 Os\n0.086107 0.947025 0.665923 Os\n0.579816 0.447025 0.665923 Os\n0.913893 0.052975 0.334077 Os\n0.431724 0.713131 0.278115 Os\n0.153609 0.786869 0.721885 Os\n0.568276 0.286869 0.721885 Os\n0.846391 0.213131 0.278115 Os\n0.147565 0.629398 0.260247 Os\n0.887318 0.870602 0.739753 Os\n0.852435 0.370602 0.739753 Os\n0.112682 0.129398 0.260247 Os\n0.333975 0.430281 0.055568 C\n0.278408 0.069719 0.944432 C\n0.666025 0.569719 0.944432 C\n0.721592 0.930281 0.055568 C\n0.580648 0.539763 0.149858 C\n0.430790 0.960237 0.850143 C\n0.419352 0.460237 0.850143 C\n0.569210 0.039763 0.149858 C\n0.355340 0.611955 0.047027 C\n0.308313 0.888045 0.952973 C\n0.644660 0.388045 0.952973 C\n0.691687 0.111955 0.047027 C\n0.313697 0.453275 0.338635 C\n0.975061 0.046725 0.661365 C\n0.686303 0.546725 0.661365 C\n0.024939 0.953275 0.338635 C\n0.603761 0.502566 0.365809 C\n0.237952 0.997434 0.634191 C\n0.396239 0.497434 0.634191 C\n0.762048 0.002566 0.365809 C\n0.435123 0.615028 0.456363 C\n0.978760 0.884972 0.543637 C\n0.564877 0.384972 0.543637 C\n0.021240 0.115028 0.456363 C\n0.623616 0.672352 0.330602 C\n0.293014 0.827648 0.669398 C\n0.376384 0.327648 0.669398 C\n0.706986 0.172352 0.330602 C\n0.442431 0.806503 0.386084 C\n0.056347 0.693497 0.613916 C\n0.557569 0.193497 0.613916 C\n0.943653 0.306503 0.386084 C\n0.523545 0.781175 0.221771 C\n0.301775 0.718825 0.778229 C\n0.476455 0.218825 0.778229 C\n0.698225 0.281175 0.221771 C\n0.161792 0.699923 0.380232 C\n0.781560 0.800077 0.619768 C\n0.838208 0.300077 0.619768 C\n0.218440 0.199923 0.380232 C\n0.974634 0.686415 0.214251 C\n0.760382 0.813585 0.785749 C\n0.025366 0.313585 0.785749 C\n0.239618 0.186415 0.214251 C\n0.038980 0.537311 0.276701 C\n0.762279 0.962689 0.723299 C\n0.961020 0.462689 0.723299 C\n0.237721 0.037311 0.276701 C\n0.245442 0.745396 0.201065 C\n0.044377 0.754604 0.798935 C\n0.754558 0.254604 0.798935 C\n0.955623 0.245396 0.201065 C\n0.322655 0.359627 0.007357 O\n0.315298 0.140373 0.992643 O\n0.677345 0.640373 0.992643 O\n0.684702 0.859627 0.007357 O\n0.705035 0.534631 0.158219 O\n0.546816 0.965369 0.841781 O\n0.294965 0.465369 0.841781 O\n0.453184 0.034631 0.158219 O\n0.348045 0.651789 0.994250 O\n0.353795 0.848211 0.005750 O\n0.651955 0.348211 0.005750 O\n0.646205 0.151789 0.994250 O\n0.250385 0.392955 0.345073 O\n0.905311 0.107045 0.654927 O\n0.749615 0.607045 0.654927 O\n0.094689 0.892955 0.345073 O\n0.715823 0.472977 0.387409 O\n0.328414 0.027023 0.612591 O\n0.284177 0.527023 0.612591 O\n0.671586 0.972977 0.387409 O\n0.444443 0.648991 0.531523 O\n0.912920 0.851009 0.468477 O\n0.555557 0.351009 0.468477 O\n0.087080 0.148991 0.531523 O\n0.749374 0.663870 0.354398 O\n0.394977 0.836130 0.645602 O\n0.250626 0.336130 0.645602 O\n0.605023 0.163870 0.354398 O\n0.451311 0.864656 0.449728 O\n0.001584 0.635344 0.550272 O\n0.548689 0.135344 0.550272 O\n0.998416 0.364656 0.449728 O\n0.577660 0.823798 0.188633 O\n0.389027 0.676202 0.811367 O\n0.422340 0.176202 0.811367 O\n0.610973 0.323798 0.188633 O\n0.170591 0.741809 0.453134 O\n0.717457 0.758191 0.546866 O\n0.829409 0.258191 0.546866 O\n0.282543 0.241809 0.453134 O\n0.873633 0.725604 0.192574 O\n0.681059 0.774396 0.807426 O\n0.126367 0.274396 0.807426 O\n0.318941 0.225604 0.192574 O\n0.972361 0.482529 0.289358 O\n0.683003 0.017471 0.710642 O\n0.027639 0.517471 0.710642 O\n0.316997 0.982529 0.289358 O\n0.166917 0.778652 0.149416 O\n0.017501 0.721348 0.850584 O\n0.833083 0.221348 0.850584 O\n0.982499 0.278652 0.149416 O\n0.167012 0.562840 0.140570 O\n0.026441 0.937160 0.859430 O\n0.832988 0.437160 0.859430 O\n0.973559 0.062840 0.140570 O\n0.001776 0.404443 0.032515 O\n0.969260 0.095557 0.967485 O\n0.998224 0.595557 0.967485 O\n0.030740 0.904443 0.032515 O\n",
"nsites": 132,
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"elements": [
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],
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"density": 3.491246103668591,
"density_atomic": 0.059912160409064136,
"volume": 2203.2255071214167,
"volume_molar": 10.05161676508148,
"formula_full": "H4 Os16 C52 O60",
"formula_reduced": "HOs4C13O15",
"formula_anonymous": "AB4C13D15",
"energy": -1079.20373181,
"energy_per_atom": -8.175785847045454,
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"updated_at": "2021-11-28T01:35:04.280000Z",
"spacegroup": 15
},
{
"id": "mp-1218603",
"created_at": "2022-09-04T14:40:40.553765Z",
"structure_string": "Sr3 Ti1 Ga10 O20\n1.0\n5.912598 7.857277 0.000000\n-5.912598 7.857277 0.000000\n0.000000 1.651610 4.882295\nSr Ti Ga O\n3 1 10 20\ndirect\n0.277580 0.277580 0.713294 Sr\n0.722420 0.722420 0.286706 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Ti\n0.007299 0.278108 0.345793 Ga\n0.278108 0.007299 0.345793 Ga\n0.992701 0.721892 0.654207 Ga\n0.721892 0.992701 0.654207 Ga\n0.635035 0.364965 0.500000 Ga\n0.364965 0.635035 0.500000 Ga\n0.856628 0.423029 0.834130 Ga\n0.423029 0.856628 0.834130 Ga\n0.143372 0.576971 0.165870 Ga\n0.576971 0.143372 0.165870 Ga\n0.906538 0.906538 0.496196 O\n0.093462 0.093462 0.503804 O\n0.307530 0.542900 0.892943 O\n0.542900 0.307530 0.892943 O\n0.692470 0.457100 0.107057 O\n0.457100 0.692470 0.107057 O\n0.828160 0.333587 0.574961 O\n0.333587 0.828160 0.574961 O\n0.171840 0.666413 0.425039 O\n0.666413 0.171840 0.425039 O\n0.605378 0.875382 0.651024 O\n0.875382 0.605378 0.651024 O\n0.394622 0.124618 0.348976 O\n0.124618 0.394622 0.348976 O\n0.566639 0.566639 0.611102 O\n0.433361 0.433361 0.388898 O\n0.002014 0.280674 0.985417 O\n0.280674 0.002014 0.985417 O\n0.997986 0.719326 0.014583 O\n0.719326 0.997986 0.014583 O\n",
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"formula_full": "Sr3 Ti1 Ga10 O20",
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"energy": -230.74096661,
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"spacegroup": 12
},
{
"id": "mp-25385",
"created_at": "2022-09-04T14:40:40.562763Z",
"structure_string": "Li2 Cu4 O8\n1.0\n0.000000 4.150358 4.150358\n4.150358 0.000000 4.150358\n4.150358 4.150358 0.000000\nLi Cu O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.125000 0.125000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.125000 0.625000 0.125000 Cu\n0.625000 0.125000 0.125000 Cu\n0.914433 0.361856 0.361856 O\n0.361856 0.361856 0.361856 O\n0.335568 0.888144 0.888144 O\n0.888144 0.888144 0.335567 O\n0.888144 0.888144 0.888144 O\n0.888144 0.335567 0.888144 O\n0.361856 0.361856 0.914433 O\n0.361856 0.914433 0.361856 O\n",
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"formula_full": "Li2 Cu4 O8",
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{
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"structure_string": "Ti20 O22\n1.0\n6.705412 0.000000 0.000000\n-2.235642 6.426032 0.000000\n-2.800567 -1.895537 9.862361\nTi O\n20 22\ndirect\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.126166 0.183235 0.945052 Ti\n0.335074 0.090067 0.739812 Ti\n0.975317 0.279829 0.702950 Ti\n0.129263 0.191967 0.433014 Ti\n0.758630 0.361570 0.388907 Ti\n0.976317 0.283227 0.196590 Ti\n0.609387 0.469276 0.154309 Ti\n0.757143 0.340999 0.889217 Ti\n0.390613 0.530724 0.845691 Ti\n0.598077 0.468826 0.636209 Ti\n0.241370 0.638430 0.611093 Ti\n0.401923 0.531174 0.363791 Ti\n0.024683 0.720171 0.297050 Ti\n0.242857 0.659001 0.110783 Ti\n0.873834 0.816765 0.054948 Ti\n0.023683 0.716773 0.803410 Ti\n0.870737 0.808033 0.566986 Ti\n0.664926 0.909933 0.260188 Ti\n0.098072 0.485030 0.402354 O\n0.901034 0.522418 0.095116 O\n0.098966 0.477582 0.904884 O\n0.722993 0.629014 0.848070 O\n0.901928 0.514970 0.597646 O\n0.542861 0.734564 0.566370 O\n0.732405 0.662936 0.356560 O\n0.364399 0.821995 0.307840 O\n0.538604 0.714457 0.055583 O\n0.171420 0.901160 0.009054 O\n0.368931 0.817872 0.803877 O\n0.998873 0.998678 0.753743 O\n0.176751 0.906841 0.519505 O\n0.823249 0.093159 0.480495 O\n0.001127 0.001322 0.246257 O\n0.631069 0.182128 0.196123 O\n0.828580 0.098840 0.990946 O\n0.461396 0.285543 0.944417 O\n0.635601 0.178005 0.692160 O\n0.267595 0.337064 0.643440 O\n0.457139 0.265436 0.433630 O\n0.277007 0.370986 0.151930 O\n",
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"formula_full": "Ti20 O22",
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{
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"structure_string": "Np1 Sb1 Pd2\n1.0\n0.000000 3.388886 3.388886\n3.388886 0.000000 3.388886\n3.388886 3.388886 0.000000\nNp Sb Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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