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{
"id": "mp-764995",
"created_at": "2022-09-04T14:44:17.847207Z",
"structure_string": "Sr12 Mn6 O23\n1.0\n-8.677016 0.000000 0.000000\n4.334067 7.656026 0.000000\n-0.866692 -1.734912 -8.587983\nSr Mn O\n12 6 23\ndirect\n0.094317 0.416637 0.631481 Sr\n0.576466 0.242084 0.036182 Sr\n0.423534 0.757916 0.963818 Sr\n0.905683 0.583363 0.368519 Sr\n0.429712 0.248289 0.459760 Sr\n0.901256 0.080115 0.868928 Sr\n0.759767 0.084296 0.300492 Sr\n0.240233 0.915704 0.699508 Sr\n0.773402 0.586167 0.789416 Sr\n0.226598 0.413833 0.210584 Sr\n0.098744 0.919885 0.131072 Sr\n0.570288 0.751711 0.540240 Sr\n0.000000 0.500000 0.000000 Mn\n0.328741 0.328732 0.828652 Mn\n0.668044 0.168517 0.667312 Mn\n0.331956 0.831483 0.332688 Mn\n0.000000 0.000000 0.500000 Mn\n0.671259 0.671268 0.171348 Mn\n0.183066 0.429167 0.929138 O\n0.842636 0.330836 0.830365 O\n0.771368 0.350438 0.534383 O\n0.243419 0.167072 0.974208 O\n0.448537 0.525617 0.717973 O\n0.831709 0.081232 0.583358 O\n0.510572 0.264334 0.763439 O\n0.561761 0.984589 0.797455 O\n0.551463 0.474383 0.282027 O\n0.816934 0.570833 0.070862 O\n0.756581 0.832928 0.025792 O\n0.500000 0.000000 0.500000 O\n0.166573 0.166492 0.666409 O\n0.105739 0.685419 0.869030 O\n0.894261 0.314581 0.130970 O\n0.168291 0.918768 0.416642 O\n0.489428 0.735666 0.236561 O\n0.438239 0.015411 0.202545 O\n0.103067 0.182968 0.370353 O\n0.228632 0.649562 0.465617 O\n0.896933 0.817032 0.629647 O\n0.157364 0.669164 0.169635 O\n0.833427 0.833508 0.333591 O\n",
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"formula_full": "Sr12 Mn6 O23",
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"updated_at": "2021-11-28T01:36:35.920000Z",
"spacegroup": 2
},
{
"id": "mp-1021410",
"created_at": "2022-09-04T14:44:17.848031Z",
"structure_string": "Mg12 Sn2 W2\n1.0\n5.105133 0.000000 0.000000\n0.000000 5.945814 0.000000\n0.000000 0.000000 10.811238\nMg Sn W\n12 2 2\ndirect\n0.500000 0.751391 0.917689 Mg\n0.500000 0.248609 0.917689 Mg\n0.000000 0.235797 0.584840 Mg\n0.000000 0.764203 0.584840 Mg\n0.000000 0.500000 0.834928 Mg\n0.000000 0.000000 0.823665 Mg\n0.500000 0.251391 0.417689 Mg\n0.500000 0.748609 0.417689 Mg\n0.000000 0.735797 0.084840 Mg\n0.000000 0.264203 0.084840 Mg\n0.000000 0.000000 0.334928 Mg\n0.000000 0.500000 0.323665 Mg\n0.500000 0.500000 0.668161 Sn\n0.500000 0.000000 0.168161 Sn\n0.500000 0.000000 0.668183 W\n0.500000 0.500000 0.168183 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"chemical_system": "Mg-Sn-W",
"density": 4.537655463332831,
"density_atomic": 0.0487557873768085,
"volume": 328.16616981988614,
"volume_molar": 12.351642920783863,
"formula_full": "Mg12 Sn2 W2",
"formula_reduced": "Mg6SnW",
"formula_anonymous": "ABC6",
"energy": -49.37912357,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:34.372000Z",
"spacegroup": 38
},
{
"id": "mp-1095714",
"created_at": "2022-09-04T14:44:17.967872Z",
"structure_string": "La1 Sb1 Pd2\n1.0\n-4.917970 6.166212 8.707220\n4.917970 -6.166212 8.707220\n4.917970 6.166212 -8.707220\nLa Sb Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Sb\n0.000000 0.261789 0.261789 Pd\n0.000000 0.738211 0.738211 Pd\n",
"nsites": 4,
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"elements": [
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"density": 0.7444409619118395,
"density_atomic": 0.0037871818137113974,
"volume": 1056.194341005256,
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"formula_full": "La1 Sb1 Pd2",
"formula_reduced": "LaSbPd2",
"formula_anonymous": "ABC2",
"energy": -15.64870292,
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"spacegroup": 71
},
{
"id": "mp-1094045",
"created_at": "2022-09-04T14:44:17.975969Z",
"structure_string": "Sr2 Cu1 Ag2 S2 O2\n1.0\n-2.008654 2.008654 9.764527\n2.008654 -2.008654 9.764527\n2.008654 2.008654 -9.764527\nSr Cu Ag S O\n2 1 2 2 2\ndirect\n0.586340 0.586340 0.000000 Sr\n0.413660 0.413660 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.842753 0.842753 0.000000 S\n0.157247 0.157247 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 9,
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],
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"density_atomic": 0.05711116766247402,
"volume": 157.58739259525981,
"volume_molar": 10.544594002333737,
"formula_full": "Sr2 Cu1 Ag2 S2 O2",
"formula_reduced": "Sr2CuAg2(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -45.167840350000006,
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"updated_at": "2021-11-28T01:36:33.349000Z",
"spacegroup": 139
},
{
"id": "mp-758879",
"created_at": "2022-09-04T14:44:18.047785Z",
"structure_string": "Fe2 O4 F2\n1.0\n2.444436 4.395961 0.000000\n-2.444436 4.395961 0.000000\n0.000000 2.223001 4.331465\nFe O F\n2 4 2\ndirect\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.364680 0.059418 0.126100 O\n0.940582 0.635320 0.373900 O\n0.059418 0.364680 0.626100 O\n0.635320 0.940582 0.873900 O\n0.297159 0.702841 0.750000 F\n0.702841 0.297159 0.250000 F\n",
"nsites": 8,
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"elements": [
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"F"
],
"chemical_system": "F-Fe-O",
"density": 3.811751862315945,
"density_atomic": 0.08593947177229862,
"volume": 93.08877323794172,
"volume_molar": 7.007421195182576,
"formula_full": "Fe2 O4 F2",
"formula_reduced": "FeO2F",
"formula_anonymous": "ABC2",
"energy": -50.61316933,
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"updated_at": "2021-11-28T01:36:38.810000Z",
"spacegroup": 15
},
{
"id": "mp-1213939",
"created_at": "2022-09-04T14:44:17.835413Z",
"structure_string": "Ce2 Cu2 W4 O16\n1.0\n7.269441 0.000000 0.000000\n-0.159348 7.467234 0.000000\n-3.371704 -3.170628 6.062631\nCe Cu W O\n2 2 4 16\ndirect\n0.185004 0.288142 0.465179 Ce\n0.814996 0.711858 0.534821 Ce\n0.242445 0.676368 0.991310 Cu\n0.757555 0.323632 0.008690 Cu\n0.264227 0.293672 0.032623 W\n0.735773 0.706328 0.967377 W\n0.649664 0.104130 0.288453 W\n0.350336 0.895870 0.711547 W\n0.190196 0.356273 0.802268 O\n0.809804 0.643727 0.197732 O\n0.456977 0.537541 0.255774 O\n0.543023 0.462459 0.744226 O\n0.862088 0.010593 0.198976 O\n0.137912 0.989407 0.801024 O\n0.708075 0.006422 0.480914 O\n0.291925 0.993578 0.519086 O\n0.175198 0.636845 0.553974 O\n0.824802 0.363155 0.446026 O\n0.479166 0.826840 0.006535 O\n0.520834 0.173160 0.993465 O\n0.041664 0.307565 0.087820 O\n0.958336 0.692435 0.912180 O\n0.385720 0.175657 0.258165 O\n0.614280 0.824343 0.741835 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"W",
"O"
],
"chemical_system": "Ce-Cu-O-W",
"density": 7.057385008493042,
"density_atomic": 0.07292716463533674,
"volume": 329.0954765622526,
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"formula_full": "Ce2 Cu2 W4 O16",
"formula_reduced": "CeCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -207.49920129,
"energy_per_atom": -8.64580005375,
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"updated_at": "2021-11-28T01:36:30.228000Z",
"spacegroup": 2
},
{
"id": "mp-1080324",
"created_at": "2022-09-04T14:44:17.837783Z",
"structure_string": "Ce4 Se8\n1.0\n8.837255 0.000000 0.000000\n3.923212 8.287494 0.000000\n1.066178 0.146389 9.330225\nCe Se\n4 8\ndirect\n0.834164 0.718961 0.183846 Ce\n0.315508 0.198943 0.071140 Ce\n0.702531 0.980222 0.677902 Ce\n0.811858 0.213262 0.275581 Ce\n0.865405 0.839243 0.909953 Se\n0.374998 0.149309 0.784141 Se\n0.812570 0.746527 0.478285 Se\n0.134075 0.033050 0.173001 Se\n0.166256 0.503665 0.163167 Se\n0.602706 0.067734 0.222877 Se\n0.807553 0.206234 0.564564 Se\n0.699855 0.506471 0.148164 Se\n",
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],
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"volume": 683.3335290780927,
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"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -69.10640815,
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"spacegroup": 1
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{
"id": "mp-777446",
"created_at": "2022-09-04T14:44:17.837656Z",
"structure_string": "Li3 Mn2 Fe1 O6\n1.0\n1.502620 6.283015 0.000000\n-1.502620 6.283015 0.000000\n0.000000 1.517276 5.807081\nLi Mn Fe O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.666877 0.666877 0.664322 Li\n0.333123 0.333123 0.335678 Li\n0.667390 0.667390 0.173587 Mn\n0.332610 0.332610 0.826413 Mn\n0.000000 0.000000 0.500000 Fe\n0.158848 0.158848 0.416881 O\n0.826406 0.826406 0.080711 O\n0.841152 0.841152 0.583119 O\n0.492278 0.492278 0.729743 O\n0.507722 0.507722 0.270257 O\n0.173594 0.173594 0.919289 O\n",
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"formula_full": "Li3 Mn2 Fe1 O6",
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"formula_anonymous": "AB2C3D6",
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{
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"structure_string": "Zr1 Sn1 Pd1\n1.0\n0.000000 3.202693 3.202693\n3.202693 0.000000 3.202693\n3.202693 3.202693 0.000000\nZr Sn Pd\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Zr\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 Pd\n",
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"formula_full": "Zr1 Sn1 Pd1",
"formula_reduced": "ZrSnPd",
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"updated_at": "2021-11-28T01:36:25.910000Z",
"spacegroup": 216
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{
"id": "mp-38220",
"created_at": "2022-09-04T14:44:17.856500Z",
"structure_string": "Rb2 N2 O6\n1.0\n6.022549 -3.079057 0.000000\n6.022549 3.079057 0.000000\n4.448366 0.000000 5.095461\nRb N O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.750000 0.956063 0.543937 O\n0.956063 0.543937 0.750000 O\n0.043937 0.456063 0.250000 O\n0.250000 0.043937 0.456063 O\n0.456063 0.250000 0.043937 O\n0.543937 0.750000 0.956063 O\n",
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"formula_full": "Rb2 N2 O6",
"formula_reduced": "RbNO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-1185144",
"created_at": "2022-09-04T14:44:17.866143Z",
"structure_string": "K2 Th6\n1.0\n3.706709 -6.420208 0.000000\n3.706709 6.420208 0.000000\n0.000000 0.000000 6.011811\nK Th\n2 6\ndirect\n0.666667 0.333333 0.250000 K\n0.333333 0.666667 0.750000 K\n0.844176 0.155824 0.750000 Th\n0.311648 0.155824 0.750000 Th\n0.844176 0.688352 0.750000 Th\n0.155824 0.844176 0.250000 Th\n0.688352 0.844176 0.250000 Th\n0.155824 0.311648 0.250000 Th\n",
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{
"id": "mp-1029250",
"created_at": "2022-09-04T14:44:17.871854Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n1.670239 -2.892939 0.000000\n1.670239 2.892939 0.000000\n0.000000 0.000000 38.076647\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333333 0.666667 0.044090 Te\n0.333333 0.666667 0.143695 Te\n0.000000 0.000000 0.093878 Mo\n0.000000 0.000000 0.469653 W\n0.333333 0.666667 0.281826 W\n0.333333 0.666667 0.657538 W\n0.000000 0.000000 0.325814 Se\n0.000000 0.000000 0.701503 Se\n0.000000 0.000000 0.237866 Se\n0.000000 0.000000 0.613555 Se\n0.333333 0.666667 0.429668 S\n0.333333 0.666667 0.509664 S\n",
"nsites": 12,
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"volume_molar": 18.466145206824805,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -87.27894674000001,
"energy_per_atom": -7.273245561666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.38494674,
"band_gap": 0.6839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.836000Z",
"spacegroup": 156
}
]
}