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{
"id": "mp-1017447",
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{
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"structure_string": "Pu8 Ni2\n1.0\n0.000000 5.110898 5.110898\n5.110898 0.000000 5.110898\n5.110898 5.110898 0.000000\nPu Ni\n8 2\ndirect\n0.392581 0.392581 0.392581 Pu\n0.392581 0.392581 0.822258 Pu\n0.392581 0.822258 0.392581 Pu\n0.857419 0.857419 0.427742 Pu\n0.857419 0.857419 0.857419 Pu\n0.822258 0.392581 0.392581 Pu\n0.857419 0.427742 0.857419 Pu\n0.427742 0.857419 0.857419 Pu\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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{
"id": "mp-1025774",
"created_at": "2022-09-04T14:41:11.781798Z",
"structure_string": "Te2 Mo2 W1 Se4\n1.0\n1.701585 -2.947232 0.000000\n1.701585 2.947232 0.000000\n0.000000 0.000000 31.417398\nTe Mo W Se\n2 2 1 4\ndirect\n0.333333 0.666667 0.059895 Te\n0.333333 0.666667 0.940105 Te\n0.333333 0.666667 0.768655 Mo\n0.333333 0.666667 0.231345 Mo\n0.666667 0.333333 0.000000 W\n0.666667 0.333333 0.716189 Se\n0.666667 0.333333 0.178827 Se\n0.666667 0.333333 0.821173 Se\n0.666667 0.333333 0.283811 Se\n",
"nsites": 9,
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"density_atomic": 0.028561060394446777,
"volume": 315.1143506474956,
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"formula_full": "Te2 Mo2 W1 Se4",
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"formula_anonymous": "AB2C2D4",
"energy": -61.69416973,
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"updated_at": "2021-11-28T01:35:17.624000Z",
"spacegroup": 187
},
{
"id": "mp-1219134",
"created_at": "2022-09-04T14:41:11.790465Z",
"structure_string": "Sm3 Ni9 Sn6\n1.0\n0.000000 0.000000 -4.265179\n-9.338097 0.002137 0.000000\n-4.670899 8.085961 0.000000\nSm Ni Sn\n3 9 6\ndirect\n0.500000 0.333455 0.333558 Sm\n0.500000 0.666442 0.666545 Sm\n0.000000 0.999865 0.000135 Sm\n0.000000 0.205977 0.166720 Ni\n0.000000 0.166579 0.627829 Ni\n0.000000 0.627474 0.206023 Ni\n0.000000 0.833280 0.794023 Ni\n0.000000 0.372171 0.833421 Ni\n0.000000 0.793977 0.372526 Ni\n0.500000 0.294562 0.705438 Ni\n0.500000 0.705754 0.999915 Ni\n0.500000 0.000085 0.294246 Ni\n0.500000 0.744095 0.255905 Sn\n0.500000 0.256098 0.999880 Sn\n0.500000 0.000120 0.743902 Sn\n0.000000 0.470479 0.529521 Sn\n0.000000 0.529442 0.999955 Sn\n0.000000 0.000045 0.470558 Sn\n",
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"volume": 322.0103790418089,
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"formula_full": "Sm3 Ni9 Sn6",
"formula_reduced": "SmNi3Sn2",
"formula_anonymous": "AB2C3",
"energy": -98.38335598,
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},
{
"id": "mp-1113908",
"created_at": "2022-09-04T14:41:11.849212Z",
"structure_string": "Rb2 Tl1 Hg1 F6\n1.0\n0.000000 4.676959 4.676959\n4.676959 0.000000 4.676959\n4.676959 4.676959 0.000000\nRb Tl Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.749462 0.250538 0.250538 F\n0.250538 0.250538 0.749462 F\n0.250538 0.749462 0.749462 F\n0.250538 0.749462 0.250538 F\n0.749462 0.250538 0.749462 F\n0.749462 0.749462 0.250538 F\n",
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"elements": [
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"F"
],
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"density": 5.599047217554991,
"density_atomic": 0.04887416111202158,
"volume": 204.6070924282381,
"volume_molar": 12.321727110971802,
"formula_full": "Rb2 Tl1 Hg1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -39.39735385,
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"updated_at": "2021-11-28T01:35:16.096000Z",
"spacegroup": 225
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{
"id": "mp-560231",
"created_at": "2022-09-04T14:40:12.451131Z",
"structure_string": "Cu1 Sb2 Xe6 F24\n1.0\n8.244798 -5.150413 0.000000\n8.244798 5.150413 0.000000\n5.027405 0.000000 8.320375\nCu Sb Xe F\n1 2 6 24\ndirect\n0.500000 0.500000 0.500000 Cu\n0.247284 0.247284 0.247284 Sb\n0.752716 0.752716 0.752716 Sb\n0.278870 0.203593 0.764465 Xe\n0.764465 0.278870 0.203593 Xe\n0.796407 0.235535 0.721130 Xe\n0.203593 0.764465 0.278870 Xe\n0.235535 0.721130 0.796407 Xe\n0.721130 0.796407 0.235535 Xe\n0.867410 0.628303 0.909321 F\n0.120254 0.399642 0.365946 F\n0.707346 0.556401 0.384318 F\n0.600358 0.634054 0.879746 F\n0.980726 0.905809 0.262243 F\n0.132590 0.371697 0.090679 F\n0.384318 0.707346 0.556401 F\n0.292654 0.443599 0.615682 F\n0.019274 0.094191 0.737757 F\n0.879746 0.600358 0.634054 F\n0.556401 0.384318 0.707346 F\n0.615682 0.292654 0.443599 F\n0.094191 0.737757 0.019274 F\n0.262243 0.980726 0.905809 F\n0.371697 0.090679 0.132590 F\n0.365946 0.120254 0.399642 F\n0.399642 0.365946 0.120254 F\n0.737757 0.019274 0.094191 F\n0.634054 0.879746 0.600358 F\n0.909321 0.867410 0.628303 F\n0.443599 0.615682 0.292654 F\n0.628303 0.909321 0.867410 F\n0.090679 0.132590 0.371697 F\n0.905809 0.262243 0.980726 F\n",
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"elements": [
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],
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"density": 3.644231076189028,
"density_atomic": 0.046700224516924245,
"volume": 706.6347183842926,
"volume_molar": 12.89531436367627,
"formula_full": "Cu1 Sb2 Xe6 F24",
"formula_reduced": "CuSb2(XeF4)6",
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"energy": -110.331908,
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"updated_at": "2021-11-28T01:34:52.109000Z",
"spacegroup": 148
},
{
"id": "mp-776667",
"created_at": "2022-09-04T14:40:12.474418Z",
"structure_string": "Cr12 Fe8 O48\n1.0\n9.151716 0.000000 0.000000\n0.000000 8.768396 0.000000\n0.000000 8.634710 12.403891\nCr Fe O\n12 8 48\ndirect\n0.752519 0.545951 0.491226 Cr\n0.621822 0.257554 0.850886 Cr\n0.886870 0.970981 0.142339 Cr\n0.121822 0.742446 0.649114 Cr\n0.386870 0.029019 0.357661 Cr\n0.252519 0.454049 0.008774 Cr\n0.747481 0.545951 0.991226 Cr\n0.613130 0.970981 0.642339 Cr\n0.878178 0.257554 0.350886 Cr\n0.113130 0.029019 0.857661 Cr\n0.378178 0.742446 0.149114 Cr\n0.247481 0.454049 0.508774 Cr\n0.973649 0.368349 0.884287 Fe\n0.473649 0.631651 0.615713 Fe\n0.031614 0.871674 0.380374 Fe\n0.531614 0.128326 0.119626 Fe\n0.468386 0.871674 0.880374 Fe\n0.968386 0.128326 0.619626 Fe\n0.526351 0.368349 0.384287 Fe\n0.026351 0.631651 0.115713 Fe\n0.124007 0.623169 0.446195 O\n0.109246 0.167100 0.900262 O\n0.330400 0.462241 0.604384 O\n0.427875 0.885091 0.183050 O\n0.633090 0.517460 0.582823 O\n0.803422 0.287308 0.838507 O\n0.576434 0.160417 0.978751 O\n0.000102 0.884507 0.246759 O\n0.718687 0.985620 0.179506 O\n0.835305 0.750339 0.436038 O\n0.534115 0.459854 0.771510 O\n0.034115 0.540146 0.728490 O\n0.939194 0.185225 0.043773 O\n0.439194 0.814775 0.456227 O\n0.335305 0.249661 0.063962 O\n0.218687 0.014380 0.320494 O\n0.076434 0.839583 0.521249 O\n0.500102 0.115493 0.253241 O\n0.303422 0.712692 0.661493 O\n0.133090 0.482540 0.917177 O\n0.830400 0.537759 0.895616 O\n0.609246 0.832900 0.599738 O\n0.927875 0.114909 0.316950 O\n0.624007 0.376831 0.053805 O\n0.375993 0.623169 0.946195 O\n0.072125 0.885091 0.683050 O\n0.390754 0.167100 0.400262 O\n0.169600 0.462241 0.104384 O\n0.866910 0.517460 0.082823 O\n0.696578 0.287308 0.338507 O\n0.499898 0.884507 0.746759 O\n0.923566 0.160417 0.478751 O\n0.781313 0.985620 0.679506 O\n0.664695 0.750339 0.936038 O\n0.560806 0.185225 0.543773 O\n0.060806 0.814775 0.956227 O\n0.965885 0.459854 0.271510 O\n0.465885 0.540146 0.228490 O\n0.164695 0.249661 0.563962 O\n0.281313 0.014380 0.820494 O\n0.999898 0.115493 0.753241 O\n0.423566 0.839583 0.021249 O\n0.196578 0.712692 0.161493 O\n0.366910 0.482540 0.417177 O\n0.572125 0.114909 0.816950 O\n0.669600 0.537759 0.395616 O\n0.890754 0.832900 0.099738 O\n0.875993 0.376831 0.553805 O\n",
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"volume": 995.3610242774901,
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"formula_full": "Cr12 Fe8 O48",
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"energy": -532.49630198,
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.454351 10.706247 0.000000\n-1.454351 10.706247 0.000000\n0.000000 3.027508 9.377881\nLi Mn Co O\n9 2 5 16\ndirect\n0.428578 0.428578 0.804997 Li\n0.315107 0.315107 0.444447 Li\n0.189038 0.189038 0.064288 Li\n0.814148 0.814148 0.934779 Li\n0.692297 0.692297 0.558705 Li\n0.562158 0.562158 0.197906 Li\n0.060737 0.060737 0.678334 Li\n0.937820 0.937820 0.318806 Li\n0.876776 0.876776 0.624011 Li\n0.998946 0.998946 0.999177 Mn\n0.628965 0.628965 0.872218 Mn\n0.748177 0.748177 0.255764 Co\n0.492840 0.492840 0.502374 Co\n0.372050 0.372050 0.125097 Co\n0.262671 0.262671 0.743235 Co\n0.122283 0.122283 0.376626 Co\n0.536339 0.536339 0.859905 O\n0.416130 0.416130 0.467567 O\n0.278314 0.278314 0.111028 O\n0.902683 0.902683 0.977129 O\n0.779338 0.779338 0.603181 O\n0.654710 0.654710 0.231654 O\n0.152100 0.152100 0.735381 O\n0.031977 0.031977 0.350786 O\n0.337532 0.337532 0.785276 O\n0.216594 0.216594 0.399752 O\n0.101823 0.101823 0.010471 O\n0.714799 0.714799 0.891138 O\n0.589211 0.589211 0.519442 O\n0.470509 0.470509 0.138258 O\n0.971975 0.971975 0.644945 O\n0.843376 0.843376 0.273325 O\n",
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{
"id": "mp-1226924",
"created_at": "2022-09-04T14:40:12.495068Z",
"structure_string": "Ce3 U1 O8\n1.0\n12.593330 -1.939187 0.000000\n12.593330 1.939187 0.000000\n12.294724 0.000000 3.345471\nCe U O\n3 1 8\ndirect\n0.249986 0.249986 0.249986 Ce\n0.500000 0.500000 0.500000 Ce\n0.750014 0.750014 0.750014 Ce\n0.000000 0.000000 0.000000 U\n0.811613 0.811613 0.811613 O\n0.057083 0.057083 0.057083 O\n0.315935 0.315935 0.315935 O\n0.564810 0.564810 0.564810 O\n0.435190 0.435190 0.435190 O\n0.684065 0.684065 0.684065 O\n0.942917 0.942917 0.942917 O\n0.188387 0.188387 0.188387 O\n",
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"formula_full": "Ce3 U1 O8",
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{
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"structure_string": "Fe4 Br16 N4\n1.0\n0.000000 -7.706949 0.000000\n-9.897911 0.000000 4.165646\n2.858583 0.000000 -12.795376\nFe Br N\n4 16 4\ndirect\n0.820030 0.700865 0.918177 Fe\n0.179970 0.299135 0.081823 Fe\n0.820030 0.299135 0.581823 Fe\n0.179970 0.700865 0.418177 Fe\n0.169210 0.823577 0.652779 Br\n0.830790 0.176423 0.347221 Br\n0.169210 0.176423 0.847221 Br\n0.830790 0.823577 0.152779 Br\n0.713929 0.892767 0.907841 Br\n0.286071 0.107233 0.092159 Br\n0.713929 0.107233 0.592159 Br\n0.286071 0.892767 0.407841 Br\n0.705391 0.491327 0.902344 Br\n0.294609 0.508673 0.097656 Br\n0.705391 0.508673 0.597656 Br\n0.294609 0.491327 0.402344 Br\n0.869447 0.681711 0.363331 Br\n0.130553 0.318289 0.636669 Br\n0.869447 0.318289 0.136669 Br\n0.130553 0.681711 0.863331 Br\n0.027943 0.000000 0.750000 N\n0.972057 0.000000 0.250000 N\n0.257699 0.500000 0.750000 N\n0.742301 0.500000 0.250000 N\n",
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"elements": [
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],
"chemical_system": "Br-Fe-N",
"density": 2.9253951447455586,
"density_atomic": 0.027140337460127912,
"volume": 884.292615567459,
"volume_molar": 22.188894183232524,
"formula_full": "Fe4 Br16 N4",
"formula_reduced": "FeBr4N",
"formula_anonymous": "ABC4",
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"energy_above_hull": null,
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"energy_uncorrected": -85.31476035,
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"updated_at": "2021-11-28T01:34:48.678000Z",
"spacegroup": 13
},
{
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"created_at": "2022-09-04T14:40:12.509320Z",
"structure_string": "La12 S6 O4 F16\n1.0\n3.971138 0.000000 0.000000\n0.000000 13.801955 0.000000\n0.000000 6.897651 12.069410\nLa S O F\n12 6 4 16\ndirect\n0.000000 0.720159 0.226481 La\n0.000000 0.225425 0.054815 La\n0.000000 0.049571 0.712727 La\n0.500000 0.289019 0.761854 La\n0.500000 0.762035 0.947207 La\n0.500000 0.945377 0.293063 La\n0.000000 0.473434 0.138265 La\n0.000000 0.129945 0.396825 La\n0.000000 0.386154 0.476199 La\n0.500000 0.537437 0.861213 La\n0.500000 0.873446 0.601628 La\n0.500000 0.604550 0.536734 La\n0.000000 0.803187 0.470046 S\n0.000000 0.473636 0.721509 S\n0.000000 0.717150 0.811215 S\n0.500000 0.192019 0.531334 S\n0.500000 0.533753 0.280404 S\n0.500000 0.282636 0.182674 S\n0.000000 0.979429 0.587002 O\n0.500000 0.417908 0.564749 O\n0.500000 0.563058 0.020559 O\n0.500000 0.020501 0.411788 O\n0.000000 0.904550 0.200803 F\n0.000000 0.203180 0.893159 F\n0.000000 0.890846 0.905007 F\n0.500000 0.096781 0.797292 F\n0.500000 0.800542 0.104749 F\n0.500000 0.103508 0.095609 F\n0.000000 0.681329 0.072483 F\n0.000000 0.070406 0.246810 F\n0.000000 0.248017 0.681176 F\n0.500000 0.322698 0.928511 F\n0.500000 0.925882 0.754140 F\n0.500000 0.746915 0.321782 F\n0.000000 0.333501 0.333288 F\n0.500000 0.669323 0.666907 F\n0.000000 0.588475 0.434202 F\n0.000000 0.434219 0.975793 F\n",
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"elements": [
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],
"chemical_system": "F-La-O-S",
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"density_atomic": 0.057443642344826545,
"volume": 661.5179408696101,
"volume_molar": 10.483563566268815,
"formula_full": "La12 S6 O4 F16",
"formula_reduced": "La6S3(OF4)2",
"formula_anonymous": "A2B3C6D8",
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.89029231,
"band_gap": 2.6035000000000004,
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"total_magnetization": 0.0013708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.136000Z",
"spacegroup": 6
},
{
"id": "mp-1225298",
"created_at": "2022-09-04T14:40:12.839711Z",
"structure_string": "Eu2 P3 Pt4\n1.0\n-2.085639 2.085639 9.635181\n2.085639 -2.085639 9.635181\n2.085639 2.085639 -9.635181\nEu P Pt\n2 3 4\ndirect\n0.129155 0.129155 0.000000 Eu\n0.870845 0.870845 0.000000 Eu\n0.426918 0.426918 0.000000 P\n0.573082 0.573082 0.000000 P\n0.250000 0.750000 0.500000 P\n0.500150 0.000150 0.500000 Pt\n0.999850 0.499850 0.500000 Pt\n0.304851 0.304851 0.000000 Pt\n0.695149 0.695149 0.000000 Pt\n",
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"density": 11.659925493479301,
"density_atomic": 0.053683937515168284,
"volume": 167.6479113972791,
"volume_molar": 11.217770228382477,
"formula_full": "Eu2 P3 Pt4",
"formula_reduced": "Eu2P3Pt4",
"formula_anonymous": "A2B3C4",
"energy": -70.05512467,
"energy_per_atom": -7.783902741111111,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:58.780000Z",
"spacegroup": 119
}
]
}