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{
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{
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{
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{
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{
"id": "mp-1408935",
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"structure_string": "V4 Zn1 O8\n1.0\n1.509730 7.216918 0.000000\n-1.509730 7.216918 0.000000\n0.000000 6.195801 7.274589\nV Zn O\n4 1 8\ndirect\n0.373505 0.373505 0.433321 V\n0.858177 0.858177 0.798318 V\n0.160030 0.160030 0.164760 V\n0.648593 0.648593 0.507149 V\n0.667999 0.667999 0.798032 Zn\n0.144784 0.144784 0.379254 O\n0.536251 0.536251 0.253531 O\n0.464728 0.464728 0.713190 O\n0.863003 0.863003 0.586210 O\n0.830603 0.830603 0.357201 O\n0.214593 0.214593 0.900360 O\n0.166849 0.166849 0.653436 O\n0.785424 0.785424 0.038806 O\n",
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{
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"structure_string": "Eu2\n1.0\n1.911456 -3.378716 0.000000\n1.911456 3.378716 0.000000\n0.000000 0.000000 6.419474\nEu\n2\ndirect\n0.849570 0.150430 0.750000 Eu\n0.150430 0.849570 0.250000 Eu\n",
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{
"id": "mp-1183436",
"created_at": "2022-09-04T14:48:11.957620Z",
"structure_string": "Be1 In1 O3\n1.0\n3.556543 0.000000 0.000000\n0.000000 3.556543 0.000000\n0.000000 0.000000 3.556543\nBe In O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-706836",
"created_at": "2022-09-04T14:48:11.995822Z",
"structure_string": "Mn27 Nb13 O60\n1.0\n4.759707 0.005748 3.173440\n1.701345 4.429151 3.166452\n0.452717 0.221026 56.891841\nMn Nb O\n27 13 60\ndirect\n0.283029 0.281717 0.027673 Mn\n0.282662 0.286454 0.128094 Mn\n0.784866 0.778924 0.077902 Mn\n0.283137 0.284358 0.228559 Mn\n0.786042 0.784650 0.178274 Mn\n0.280696 0.289408 0.328465 Mn\n0.783062 0.783814 0.278477 Mn\n0.269231 0.275263 0.431532 Mn\n0.483882 0.491580 0.454273 Mn\n0.785045 0.770654 0.379677 Mn\n0.283991 0.284207 0.531305 Mn\n0.495455 0.497589 0.552872 Mn\n0.784002 0.773155 0.481882 Mn\n0.276154 0.286631 0.632013 Mn\n0.493086 0.495620 0.651808 Mn\n0.784917 0.782485 0.580709 Mn\n-0.001101 0.985621 0.699690 Mn\n0.313901 0.300510 0.728069 Mn\n0.512623 0.511209 0.747960 Mn\n0.799791 0.780347 0.680251 Mn\n0.293313 0.292800 0.826092 Mn\n0.507966 0.507820 0.848361 Mn\n0.800117 0.808446 0.776434 Mn\n0.303604 0.298703 0.923958 Mn\n0.518377 0.506861 0.946845 Mn\n0.791482 0.794323 0.877491 Mn\n0.786005 0.809027 0.974477 Mn\n0.001202 0.024338 0.995717 Nb\n0.505608 0.496282 0.048105 Nb\n0.495251 0.493203 0.149423 Nb\n0.993232 0.995507 0.099176 Nb\n0.494036 0.493331 0.249800 Nb\n0.991960 0.993714 0.300018 Nb\n0.994522 0.994206 0.199582 Nb\n0.493307 0.491372 0.350910 Nb\n-0.007430 0.977021 0.403546 Nb\n0.990015 0.985267 0.502521 Nb\n0.984979 -0.005612 0.602064 Nb\n0.010355 0.003618 0.798655 Nb\n0.010030 0.006825 0.896998 Nb\n0.117274 0.359949 0.072795 O\n0.356319 0.717821 0.012991 O\n0.712993 0.114907 0.037545 O\n0.225152 0.852759 0.062292 O\n0.614464 0.220739 0.086163 O\n0.115306 0.364057 0.172380 O\n0.860034 0.601369 0.024804 O\n0.362966 0.721181 0.111683 O\n0.719675 0.119592 0.136322 O\n0.219643 0.867538 0.161378 O\n0.616312 0.219422 0.186680 O\n0.117582 0.363835 0.272532 O\n0.861834 0.618275 0.122471 O\n0.365746 0.721644 0.211436 O\n0.719540 0.117204 0.236552 O\n0.218688 0.865993 0.261739 O\n0.620503 0.220721 0.286447 O\n0.119470 0.358138 0.371262 O\n0.864809 0.615101 0.222346 O\n0.370471 0.712191 0.311108 O\n0.725024 0.119796 0.336705 O\n0.228838 0.867876 0.358962 O\n0.614182 0.233868 0.385850 O\n0.091611 0.360130 0.472224 O\n0.855635 0.617706 0.322602 O\n0.365202 0.736311 0.409217 O\n0.727061 0.104393 0.436314 O\n0.183741 0.891665 0.461843 O\n0.596242 0.184828 0.492403 O\n0.092631 0.359251 0.571917 O\n0.883461 0.636846 0.418036 O\n0.365562 0.702094 0.510558 O\n0.725815 0.092708 0.538061 O\n0.179203 0.912173 0.560557 O\n0.579533 0.192318 0.593761 O\n0.097744 0.372134 0.670575 O\n0.889241 0.611256 0.521121 O\n0.360591 0.709930 0.610403 O\n0.724386 0.094507 0.637915 O\n0.198280 0.894241 0.661242 O\n0.608613 0.176141 0.690716 O\n0.095409 0.379107 0.770782 O\n0.887341 0.609885 0.619745 O\n0.392631 0.690719 0.710373 O\n0.705019 0.103867 0.736856 O\n0.210916 0.918076 0.757083 O\n0.613905 0.207265 0.786097 O\n0.100240 0.374721 0.871614 O\n0.923678 0.594748 0.720166 O\n0.369668 0.733180 0.808003 O\n0.722504 0.100693 0.834747 O\n0.206949 0.895943 0.860328 O\n0.632070 0.193733 0.886691 O\n0.094273 0.371659 0.975514 O\n0.901707 0.626556 0.815655 O\n0.359528 0.731425 0.909981 O\n0.710320 0.109219 0.935713 O\n0.202035 0.880582 0.963520 O\n0.623166 0.190411 0.989625 O\n0.895860 0.615360 0.920041 O\n",
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{
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"structure_string": "Li1 Yb2 Tl1\n1.0\n0.000000 3.846519 3.846519\n3.846519 0.000000 3.846519\n3.846519 3.846519 0.000000\nLi Yb Tl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Yb\n0.250000 0.250000 0.250000 Yb\n0.000000 0.000000 0.000000 Tl\n",
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{
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"structure_string": "Sr22 Ga8 Sn6\n1.0\n0.000000 8.658129 8.658129\n8.658129 0.000000 8.658129\n8.658129 8.658129 0.000000\nSr Ga Sn\n22 8 6\ndirect\n0.869293 0.869293 0.392120 Sr\n0.607880 0.130707 0.130707 Sr\n0.869293 0.392120 0.869293 Sr\n0.130707 0.130707 0.130707 Sr\n0.392120 0.869293 0.869293 Sr\n0.869293 0.869293 0.869293 Sr\n0.165527 0.834473 0.500000 Sr\n0.834473 0.500000 0.500000 Sr\n0.130707 0.130707 0.607880 Sr\n0.834473 0.165527 0.500000 Sr\n0.165527 0.500000 0.500000 Sr\n0.130707 0.607880 0.130707 Sr\n0.500000 0.500000 0.165527 Sr\n0.500000 0.165527 0.834473 Sr\n0.500000 0.834473 0.165527 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.500000 0.834473 Sr\n0.500000 0.165527 0.500000 Sr\n0.165527 0.500000 0.834473 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.834473 0.500000 Sr\n0.834473 0.500000 0.165527 Sr\n0.693697 0.918910 0.693697 Ga\n0.693697 0.693697 0.918910 Ga\n0.693697 0.693697 0.693697 Ga\n0.306303 0.081090 0.306303 Ga\n0.918910 0.693697 0.693697 Ga\n0.306303 0.306303 0.081090 Ga\n0.081090 0.306303 0.306303 Ga\n0.306303 0.306303 0.306303 Ga\n0.783155 0.216845 0.783155 Sn\n0.783155 0.216845 0.216845 Sn\n0.216845 0.783155 0.216845 Sn\n0.216845 0.783155 0.783155 Sn\n0.783155 0.783155 0.216845 Sn\n0.216845 0.216845 0.783155 Sn\n",
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -103.40079972,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:31.072000Z",
"spacegroup": 225
},
{
"id": "mp-1078965",
"created_at": "2022-09-04T14:48:12.119200Z",
"structure_string": "Cs4 Sb4 Pd2\n1.0\n3.939120 -7.698773 0.000000\n3.939120 7.698773 0.000000\n0.000000 0.000000 6.892333\nCs Sb Pd\n4 4 2\ndirect\n0.588809 0.411191 0.750000 Cs\n0.411191 0.588809 0.250000 Cs\n0.201963 0.798037 0.750000 Cs\n0.798037 0.201963 0.250000 Cs\n0.722165 0.922027 0.750000 Sb\n0.922027 0.722165 0.250000 Sb\n0.277835 0.077973 0.250000 Sb\n0.077973 0.277835 0.750000 Sb\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"Pd"
],
"chemical_system": "Cs-Pd-Sb",
"density": 4.891782934722485,
"density_atomic": 0.02392120354890586,
"volume": 418.0391667816979,
"volume_molar": 25.174907055525008,
"formula_full": "Cs4 Sb4 Pd2",
"formula_reduced": "Cs2Sb2Pd",
"formula_anonymous": "AB2C2",
"energy": -36.14015653,
"energy_per_atom": -3.614015653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -35.37215653,
"band_gap": 0.8965999999999998,
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"total_magnetization": 0.0003359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:43.083000Z",
"spacegroup": 63
},
{
"id": "mp-1186826",
"created_at": "2022-09-04T14:48:12.229061Z",
"structure_string": "Pu3 Ta1\n1.0\n-2.262418 2.262418 4.345358\n2.262418 -2.262418 4.345358\n2.262418 2.262418 -4.345358\nPu Ta\n3 1\ndirect\n0.750000 0.250000 0.500000 Pu\n0.250000 0.750000 0.500000 Pu\n0.500000 0.500000 0.000000 Pu\n0.000000 0.000000 0.000000 Ta\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Ta"
],
"chemical_system": "Pu-Ta",
"density": 17.0397741179429,
"density_atomic": 0.04496025262354248,
"volume": 88.96747163527914,
"volume_molar": 13.394365931223959,
"formula_full": "Pu3 Ta1",
"formula_reduced": "Pu3Ta",
"formula_anonymous": "AB3",
"energy": -53.8384863,
"energy_per_atom": -13.459621575,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -53.8384863,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.1241555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.824000Z",
"spacegroup": 139
}
]
}