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{
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"results": [
{
"id": "mp-1185816",
"created_at": "2022-09-04T14:48:04.502735Z",
"structure_string": "Mg5 Pd1\n1.0\n2.671538 -4.627239 0.000000\n2.671538 4.627239 0.000000\n0.000000 0.000000 4.816268\nMg Pd\n5 1\ndirect\n0.315007 0.000000 0.500000 Mg\n0.684993 0.684993 0.500000 Mg\n0.000000 0.315007 0.500000 Mg\n0.333333 0.666667 0.000000 Mg\n0.666667 0.333333 0.000000 Mg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
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"volume": 119.07591528956726,
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"formula_full": "Mg5 Pd1",
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{
"id": "mp-1044938",
"created_at": "2022-09-04T14:48:04.506949Z",
"structure_string": "La2 Mg2 Cr2 W2 O12\n1.0\n5.652789 0.000000 0.000000\n0.000000 5.456142 0.000000\n0.000000 5.294038 7.819109\nLa Mg Cr W O\n2 2 2 2 12\ndirect\n0.292021 0.766854 0.246052 La\n0.707979 0.766854 0.746052 La\n0.801596 0.224482 0.250244 Mg\n0.198404 0.224482 0.750244 Mg\n0.250428 0.999816 0.500659 Cr\n0.749572 0.999816 0.000659 Cr\n0.247021 0.500801 0.997692 W\n0.752979 0.500801 0.497692 W\n0.802039 0.338560 0.752247 O\n0.024267 0.142726 0.065214 O\n0.035080 0.771413 0.443807 O\n0.558359 0.253330 0.060553 O\n0.557229 0.887475 0.434384 O\n0.275929 0.614541 0.749148 O\n0.197961 0.338560 0.252247 O\n0.975733 0.142726 0.565214 O\n0.964920 0.771413 0.943807 O\n0.441641 0.253330 0.560553 O\n0.442771 0.887475 0.934384 O\n0.724071 0.614541 0.249148 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Mg",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-La-Mg-O-W",
"density": 6.817360873610734,
"density_atomic": 0.08293241050729026,
"volume": 241.16023973814046,
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"formula_full": "La2 Mg2 Cr2 W2 O12",
"formula_reduced": "LaMgCrWO6",
"formula_anonymous": "ABCDE6",
"energy": -172.05445106,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.032000Z",
"spacegroup": 7
},
{
"id": "mp-582080",
"created_at": "2022-09-04T14:48:04.514947Z",
"structure_string": "Cs12 La4 Cl24\n1.0\n4.200891 13.860541 0.000000\n-4.200891 13.860541 0.000000\n0.000000 2.367552 13.545522\nCs La Cl\n12 4 24\ndirect\n0.649443 0.024381 0.803119 Cs\n0.533250 0.162214 0.144830 Cs\n0.466750 0.837786 0.855170 Cs\n0.975619 0.350557 0.696881 Cs\n0.309220 0.787092 0.570531 Cs\n0.350557 0.975619 0.196881 Cs\n0.837786 0.466750 0.355170 Cs\n0.024381 0.649443 0.303119 Cs\n0.690780 0.212908 0.429469 Cs\n0.212908 0.690780 0.929469 Cs\n0.787092 0.309220 0.070531 Cs\n0.162214 0.533250 0.644830 Cs\n0.207773 0.792227 0.250000 La\n0.500000 0.000000 0.500000 La\n0.792227 0.207773 0.750000 La\n0.000000 0.500000 0.000000 La\n0.273232 0.387463 0.920671 Cl\n0.387463 0.273232 0.420671 Cl\n0.020866 0.099508 0.297391 Cl\n0.861426 0.635354 0.813701 Cl\n0.612537 0.726768 0.579329 Cl\n0.099508 0.020866 0.797391 Cl\n0.154372 0.206391 0.969787 Cl\n0.845628 0.793609 0.030213 Cl\n0.732846 0.151607 0.935278 Cl\n0.635354 0.861426 0.313701 Cl\n0.848393 0.267154 0.564722 Cl\n0.615411 0.496600 0.825078 Cl\n0.384589 0.503400 0.174922 Cl\n0.979134 0.900492 0.702609 Cl\n0.793609 0.845628 0.530213 Cl\n0.900492 0.979134 0.202609 Cl\n0.496600 0.615411 0.325078 Cl\n0.267154 0.848393 0.064722 Cl\n0.726768 0.612537 0.079329 Cl\n0.151607 0.732846 0.435278 Cl\n0.503400 0.384589 0.674922 Cl\n0.138574 0.364646 0.186299 Cl\n0.364646 0.138574 0.686299 Cl\n0.206391 0.154372 0.469787 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"La",
"Cl"
],
"chemical_system": "Cl-Cs-La",
"density": 3.1595101164320365,
"density_atomic": 0.025357863209010047,
"volume": 1577.4199770029272,
"volume_molar": 23.74861284786898,
"formula_full": "Cs12 La4 Cl24",
"formula_reduced": "Cs3LaCl6",
"formula_anonymous": "AB3C6",
"energy": -176.90810711,
"energy_per_atom": -4.42270267775,
"energy_above_hull": null,
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"band_gap": 4.5468,
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"updated_at": "2021-11-28T01:38:25.143000Z",
"spacegroup": 15
},
{
"id": "mp-759549",
"created_at": "2022-09-04T14:48:04.527362Z",
"structure_string": "Mn2 P8 O24\n1.0\n8.773979 0.000000 0.000000\n0.000000 7.132297 0.000000\n0.000000 4.560215 7.115811\nMn P O\n2 8 24\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.570873 0.466340 0.726575 P\n0.209431 0.777000 0.382452 P\n0.070873 0.533660 0.773425 P\n0.709431 0.223000 0.117548 P\n0.290569 0.777000 0.882452 P\n0.929127 0.466340 0.226575 P\n0.790569 0.223000 0.617548 P\n0.429127 0.533660 0.273425 P\n0.721640 0.380756 0.675637 O\n0.428708 0.365626 0.716169 O\n0.094189 0.281920 0.882084 O\n0.111132 0.609349 0.559556 O\n0.611132 0.390651 0.940444 O\n0.594189 0.718080 0.617916 O\n0.097865 0.932041 0.229630 O\n0.928708 0.634374 0.783831 O\n0.823975 0.103759 0.070604 O\n0.221640 0.619244 0.824363 O\n0.323975 0.896241 0.429396 O\n0.597865 0.067959 0.270370 O\n0.402135 0.932041 0.729630 O\n0.676025 0.103759 0.570604 O\n0.778360 0.380756 0.175637 O\n0.176025 0.896241 0.929396 O\n0.071292 0.365626 0.216169 O\n0.902135 0.067959 0.770370 O\n0.405811 0.281920 0.382084 O\n0.388868 0.609349 0.059556 O\n0.888868 0.390651 0.440444 O\n0.905811 0.718080 0.117916 O\n0.571292 0.634374 0.283831 O\n0.278360 0.619244 0.324363 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.7656596256785253,
"density_atomic": 0.07635342136674673,
"volume": 445.2976617339587,
"volume_molar": 7.887191761943427,
"formula_full": "Mn2 P8 O24",
"formula_reduced": "Mn(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -260.74700481,
"energy_per_atom": -7.669029553235295,
"energy_above_hull": null,
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"energy_uncorrected": -240.92300481,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:21.630000Z",
"spacegroup": 14
},
{
"id": "mp-1185224",
"created_at": "2022-09-04T14:48:04.529530Z",
"structure_string": "Li1 Ce2 Os1\n1.0\n0.000000 3.512668 3.512668\n3.512668 0.000000 3.512668\n3.512668 3.512668 0.000000\nLi Ce Os\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
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"Ce",
"Os"
],
"chemical_system": "Ce-Li-Os",
"density": 9.145194205244186,
"density_atomic": 0.0461443659135356,
"volume": 86.6844721085803,
"volume_molar": 13.050652318604113,
"formula_full": "Li1 Ce2 Os1",
"formula_reduced": "LiCe2Os",
"formula_anonymous": "ABC2",
"energy": -25.25085282,
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"energy_uncorrected": -25.25085282,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:32.372000Z",
"spacegroup": 225
},
{
"id": "mp-1354740",
"created_at": "2022-09-04T14:48:04.471983Z",
"structure_string": "Mg6 Sn12 O24\n1.0\n3.188484 5.547071 0.000000\n-3.188484 5.547071 0.000000\n0.000000 0.386485 17.076024\nMg Sn O\n6 12 24\ndirect\n0.841824 0.841824 0.949446 Mg\n0.167495 0.167495 0.664693 Mg\n0.334533 0.334533 0.828283 Mg\n0.831569 0.831569 0.334687 Mg\n0.000022 0.000022 0.498728 Mg\n0.661949 0.661949 0.172738 Mg\n0.842003 0.334923 0.831385 Sn\n0.504290 0.504290 0.625481 Sn\n0.497703 0.497703 0.992174 Sn\n0.334923 0.842003 0.831385 Sn\n0.500130 0.000425 0.499088 Sn\n0.166927 0.166927 0.290089 Sn\n0.000425 0.500130 0.499088 Sn\n0.157201 0.665406 0.168872 Sn\n0.832930 0.832930 0.705183 Sn\n0.665406 0.157201 0.168872 Sn\n0.496408 0.496408 0.372757 Sn\n0.156683 0.156683 0.048759 Sn\n0.674090 0.183508 0.904425 O\n0.506380 0.506380 0.779282 O\n0.183508 0.674090 0.904425 O\n0.668951 0.668951 0.901406 O\n0.324392 0.870042 0.574147 O\n0.022559 0.022559 0.758525 O\n0.169153 0.169153 0.440678 O\n0.462295 0.012555 0.753115 O\n0.870042 0.324392 0.574147 O\n0.171173 0.171173 0.887918 O\n0.315396 0.315396 0.571213 O\n0.012555 0.462295 0.753115 O\n0.977888 0.543156 0.243708 O\n0.686447 0.686447 0.427718 O\n0.128629 0.676015 0.423881 O\n0.543156 0.977888 0.243708 O\n0.840615 0.840615 0.093657 O\n0.831271 0.831271 0.557590 O\n0.971760 0.971760 0.243150 O\n0.676015 0.128629 0.423881 O\n0.333086 0.333086 0.106536 O\n0.824750 0.331464 0.111976 O\n0.486737 0.486737 0.228126 O\n0.331464 0.824750 0.111976 O\n",
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"volume": 604.0386369600535,
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"formula_full": "Mg6 Sn12 O24",
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"energy": -265.92816219,
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"updated_at": "2021-11-28T01:38:22.123000Z",
"spacegroup": 8
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{
"id": "mp-1213535",
"created_at": "2022-09-04T14:48:04.547383Z",
"structure_string": "Fe4 Ru4 N24 F24\n1.0\n8.868441 0.000000 0.000000\n0.000000 8.868441 0.000000\n0.000000 0.000000 8.868441\nFe Ru N F\n4 4 24 24\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.176034 0.386714 0.431537 N\n0.823966 0.613286 0.568463 N\n0.323966 0.613286 0.931537 N\n0.823966 0.886714 0.068463 N\n0.431537 0.176034 0.386714 N\n0.676034 0.386714 0.068463 N\n0.176034 0.113286 0.931537 N\n0.568463 0.823966 0.613286 N\n0.676034 0.113286 0.568463 N\n0.931537 0.323966 0.613286 N\n0.323966 0.886714 0.431537 N\n0.068463 0.676034 0.386714 N\n0.068463 0.823966 0.886714 N\n0.931537 0.176034 0.113286 N\n0.568463 0.676034 0.113286 N\n0.431537 0.323966 0.886714 N\n0.386714 0.431537 0.176034 N\n0.613286 0.568463 0.823966 N\n0.886714 0.068463 0.823966 N\n0.113286 0.931537 0.176034 N\n0.113286 0.568463 0.676034 N\n0.886714 0.431537 0.323966 N\n0.613286 0.931537 0.323966 N\n0.386714 0.068463 0.676034 N\n0.050082 0.304634 0.111160 F\n0.949918 0.695366 0.888840 F\n0.449918 0.695366 0.611160 F\n0.949918 0.804634 0.388840 F\n0.111160 0.050082 0.304634 F\n0.550082 0.304634 0.388840 F\n0.050082 0.195366 0.611160 F\n0.888840 0.949918 0.695366 F\n0.550082 0.195366 0.888840 F\n0.611160 0.449918 0.695366 F\n0.449918 0.804634 0.111160 F\n0.388840 0.550082 0.304634 F\n0.388840 0.949918 0.804634 F\n0.611160 0.050082 0.195366 F\n0.888840 0.550082 0.195366 F\n0.111160 0.449918 0.804634 F\n0.304634 0.111160 0.050082 F\n0.695366 0.888840 0.949918 F\n0.804634 0.388840 0.949918 F\n0.195366 0.611160 0.050082 F\n0.195366 0.888840 0.550082 F\n0.804634 0.111160 0.449918 F\n0.695366 0.611160 0.449918 F\n0.304634 0.388840 0.550082 F\n",
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"elements": [
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"N",
"F"
],
"chemical_system": "F-Fe-N-Ru",
"density": 3.3800962398979033,
"density_atomic": 0.08028717624039017,
"volume": 697.4961958100105,
"volume_molar": 7.500750483450724,
"formula_full": "Fe4 Ru4 N24 F24",
"formula_reduced": "FeRu(NF)6",
"formula_anonymous": "ABC6D6",
"energy": -291.74030493000004,
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"updated_at": "2021-11-28T01:38:23.082000Z",
"spacegroup": 205
},
{
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}