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{
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"results": [
{
"id": "mp-1210524",
"created_at": "2022-09-04T14:48:08.655968Z",
"structure_string": "Lu10 Sb2 Pt4\n1.0\n-3.785530 3.785530 6.775953\n3.785530 -3.785530 6.775953\n3.785530 3.785530 -6.775953\nLu Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.798557 0.298557 0.820431 Lu\n0.201443 0.701443 0.179569 Lu\n0.478126 0.978126 0.179569 Lu\n0.298557 0.478126 0.500000 Lu\n0.021874 0.201443 0.500000 Lu\n0.521874 0.021874 0.820431 Lu\n0.701443 0.521874 0.500000 Lu\n0.978126 0.798557 0.500000 Lu\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.136927 0.636927 0.773853 Pt\n0.863073 0.363073 0.226147 Pt\n0.636927 0.863073 0.500000 Pt\n0.363073 0.136927 0.500000 Pt\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Sb",
"Pt"
],
"chemical_system": "Lu-Pt-Sb",
"density": 11.857621355882198,
"density_atomic": 0.04119421409921195,
"volume": 388.404059887286,
"volume_molar": 14.618899502479413,
"formula_full": "Lu10 Sb2 Pt4",
"formula_reduced": "Lu5SbPt2",
"formula_anonymous": "AB2C5",
"energy": -94.07005287,
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"updated_at": "2021-11-28T01:38:26.376000Z",
"spacegroup": 140
},
{
"id": "mp-1078140",
"created_at": "2022-09-04T14:48:08.656518Z",
"structure_string": "Mn1 In2 Se4\n1.0\n13.468544 -2.105984 0.000000\n13.468544 2.105984 0.000000\n13.139245 0.000000 3.632777\nMn In Se\n1 2 4\ndirect\n0.232517 0.232517 0.232517 Mn\n0.997112 0.997112 0.997112 In\n0.766359 0.766359 0.766359 In\n0.883094 0.883094 0.883094 Se\n0.126854 0.126854 0.126854 Se\n0.296875 0.296875 0.296875 Se\n0.701189 0.701189 0.701189 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mn",
"In",
"Se"
],
"chemical_system": "In-Mn-Se",
"density": 4.837884419632604,
"density_atomic": 0.03396671821025552,
"volume": 206.0840837395501,
"volume_molar": 17.7295337239314,
"formula_full": "Mn1 In2 Se4",
"formula_reduced": "Mn(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -33.62325837,
"energy_per_atom": -4.803322624285714,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.009000Z",
"spacegroup": 160
},
{
"id": "mp-1200936",
"created_at": "2022-09-04T14:48:08.657089Z",
"structure_string": "Er2 Co2 H16 C12 N12 O8\n1.0\n3.653266 -6.370625 0.000000\n3.653266 6.370625 0.000000\n0.000000 0.000000 13.604927\nEr Co H C N O\n2 2 16 12 12 8\ndirect\n0.675332 0.324668 0.750000 Er\n0.324668 0.675332 0.250000 Er\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.448327 0.871277 0.808565 H\n0.871277 0.448327 0.191435 H\n0.448327 0.871277 0.691435 H\n0.871277 0.448327 0.308565 H\n0.551673 0.128723 0.191435 H\n0.128723 0.551673 0.808565 H\n0.551673 0.128723 0.308565 H\n0.128723 0.551673 0.691435 H\n0.313014 0.686986 0.963055 H\n0.686986 0.313014 0.036945 H\n0.313014 0.686986 0.536945 H\n0.686986 0.313014 0.463055 H\n0.415980 0.584020 0.898651 H\n0.584020 0.415980 0.101349 H\n0.415980 0.584020 0.601349 H\n0.584020 0.415980 0.398651 H\n0.868222 0.131778 0.939149 C\n0.131778 0.868222 0.060851 C\n0.868222 0.131778 0.560851 C\n0.131778 0.868222 0.439149 C\n0.228636 0.135611 0.913135 C\n0.135611 0.228636 0.086865 C\n0.228636 0.135611 0.586865 C\n0.135611 0.228636 0.413135 C\n0.771364 0.864389 0.086865 C\n0.864389 0.771364 0.913135 C\n0.771364 0.864389 0.413135 C\n0.864389 0.771364 0.586865 C\n0.786623 0.213377 0.899005 N\n0.213377 0.786623 0.100995 N\n0.786623 0.213377 0.600995 N\n0.213377 0.786623 0.399005 N\n0.374438 0.219619 0.860554 N\n0.219619 0.374438 0.139446 N\n0.374438 0.219619 0.639446 N\n0.219619 0.374438 0.360554 N\n0.625562 0.780381 0.139446 N\n0.780381 0.625562 0.860554 N\n0.625562 0.780381 0.360554 N\n0.780381 0.625562 0.639446 N\n0.510093 0.961702 0.750000 O\n0.961702 0.510093 0.250000 O\n0.489907 0.038298 0.250000 O\n0.038298 0.489907 0.750000 O\n0.339269 0.660731 0.895348 O\n0.660731 0.339269 0.104652 O\n0.339269 0.660731 0.604652 O\n0.660731 0.339269 0.395348 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Er",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Er-H-N-O",
"density": 2.382799234125843,
"density_atomic": 0.08211335473588426,
"volume": 633.2709236793067,
"volume_molar": 7.333935849253851,
"formula_full": "Er2 Co2 H16 C12 N12 O8",
"formula_reduced": "ErCoH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -362.99887817,
"energy_per_atom": -6.980747657115385,
"energy_above_hull": null,
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"energy_uncorrected": -349.89487817,
"band_gap": 4.7946,
"is_gap_direct": true,
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"total_magnetization": 0.0005081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.579000Z",
"spacegroup": 63
},
{
"id": "mp-1209498",
"created_at": "2022-09-04T14:48:08.658184Z",
"structure_string": "Rb4 P44\n1.0\n9.796475 0.000000 0.000000\n0.000000 6.868002 0.000000\n0.000000 1.260552 18.721642\nRb P\n4 44\ndirect\n0.474779 0.930053 0.672427 Rb\n0.525221 0.069947 0.327573 Rb\n0.974779 0.069947 0.327573 Rb\n0.025221 0.930053 0.672427 Rb\n0.403946 0.844342 0.086430 P\n0.596054 0.155658 0.913570 P\n0.903946 0.155658 0.913570 P\n0.096054 0.844342 0.086430 P\n0.750000 0.796286 0.220437 P\n0.250000 0.203714 0.779563 P\n0.910671 0.681433 0.060936 P\n0.089329 0.318567 0.939064 P\n0.410671 0.318567 0.939064 P\n0.589329 0.681433 0.060936 P\n0.750000 0.751055 0.464200 P\n0.250000 0.248945 0.535800 P\n0.750000 0.352629 0.956943 P\n0.250000 0.647371 0.043057 P\n0.367335 0.776648 0.203037 P\n0.632665 0.223352 0.796963 P\n0.867335 0.223352 0.796963 P\n0.132665 0.776648 0.203037 P\n0.750000 0.737585 0.579623 P\n0.250000 0.262415 0.420377 P\n0.750000 0.869932 0.106755 P\n0.250000 0.130068 0.893245 P\n0.909575 0.543534 0.430113 P\n0.090425 0.456466 0.569887 P\n0.409575 0.456466 0.569887 P\n0.590425 0.543534 0.430113 P\n0.750000 0.482270 0.217049 P\n0.250000 0.517730 0.782951 P\n0.750000 0.623106 0.875718 P\n0.250000 0.376894 0.124282 P\n0.404509 0.454326 0.203350 P\n0.595491 0.545674 0.796650 P\n0.904509 0.545674 0.796650 P\n0.095491 0.454326 0.203350 P\n0.409925 0.686717 0.477045 P\n0.590075 0.313283 0.522955 P\n0.909925 0.313283 0.522955 P\n0.090075 0.686717 0.477045 P\n0.912590 0.414585 0.137848 P\n0.087410 0.585415 0.862152 P\n0.412590 0.585415 0.862152 P\n0.587410 0.414585 0.137848 P\n0.750000 0.422791 0.594910 P\n0.250000 0.577209 0.405090 P\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Rb",
"P"
],
"chemical_system": "P-Rb",
"density": 2.247279739995578,
"density_atomic": 0.03810632381201511,
"volume": 1259.633446584668,
"volume_molar": 15.803520669451693,
"formula_full": "Rb4 P44",
"formula_reduced": "RbP11",
"formula_anonymous": "AB11",
"energy": -248.08365414,
"energy_per_atom": -5.16840946125,
"energy_above_hull": null,
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"energy_uncorrected": -248.08365414,
"band_gap": 0.6557000000000004,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.033000Z",
"spacegroup": 11
},
{
"id": "mp-780400",
"created_at": "2022-09-04T14:48:08.661869Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.701026 0.000000 0.000000\n-0.005567 5.714295 0.000000\n-0.106589 -0.182632 15.627342\nMn O F\n12 10 14\ndirect\n0.998501 0.844964 0.410498 Mn\n0.012522 0.155117 0.246429 Mn\n0.998981 0.829893 0.071456 Mn\n0.950753 0.842508 0.749645 Mn\n0.953895 0.160390 0.583312 Mn\n0.972522 0.138236 0.911820 Mn\n0.508994 0.660952 0.591278 Mn\n0.506819 0.654682 0.917724 Mn\n0.496215 0.658560 0.259630 Mn\n0.468025 0.365087 0.089071 Mn\n0.515468 0.342001 0.419110 Mn\n0.519466 0.346899 0.751148 Mn\n0.797391 0.886871 0.301623 O\n0.763514 0.893417 0.641776 O\n0.781005 0.878600 0.967094 O\n0.776650 0.106713 0.467622 O\n0.771455 0.104242 0.805725 O\n0.707761 0.402829 0.644460 O\n0.709043 0.601060 0.810409 O\n0.284016 0.625926 0.024352 O\n0.276134 0.394611 0.199813 O\n0.299569 0.612607 0.366990 O\n0.765558 0.113324 0.130370 F\n0.731467 0.627433 0.150018 F\n0.767700 0.382606 0.309020 F\n0.750171 0.593932 0.477511 F\n0.729567 0.381220 0.983049 F\n0.261810 0.392170 0.533730 F\n0.269059 0.366242 0.861728 F\n0.229540 0.621894 0.699195 F\n0.235278 0.899194 0.180854 F\n0.235080 0.879971 0.526845 F\n0.269999 0.113626 0.357275 F\n0.225267 0.126230 0.015597 F\n0.224167 0.866806 0.850283 F\n0.236638 0.129186 0.693542 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.292692059331824,
"density_atomic": 0.08575551786243182,
"volume": 419.7980596158355,
"volume_molar": 7.022452793837314,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.90601011,
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"updated_at": "2021-11-28T01:38:28.862000Z",
"spacegroup": 1
},
{
"id": "mp-7600",
"created_at": "2022-09-04T14:48:08.665464Z",
"structure_string": "Th1 Fe2 Si2\n1.0\n-2.017484 2.017484 4.797695\n2.017484 -2.017484 4.797695\n2.017484 2.017484 -4.797695\nTh Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.637926 0.637926 0.000000 Si\n0.362074 0.362074 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Si-Th",
"density": 8.501325711724732,
"density_atomic": 0.0640113783967207,
"volume": 78.11111282453105,
"volume_molar": 9.407922326991343,
"formula_full": "Th1 Fe2 Si2",
"formula_reduced": "Th(FeSi)2",
"formula_anonymous": "AB2C2",
"energy": -38.6054579,
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"updated_at": "2021-11-28T01:38:26.464000Z",
"spacegroup": 139
},
{
"id": "mp-651997",
"created_at": "2022-09-04T14:48:08.668324Z",
"structure_string": "Fe12 Ge8 O32\n1.0\n8.471589 0.000000 0.000000\n0.000000 8.627237 0.000000\n0.000000 4.337333 8.272970\nFe Ge O\n12 8 32\ndirect\n0.883442 0.657400 0.636905 Fe\n0.359297 0.928151 0.109884 Fe\n0.114860 0.194892 0.127056 Fe\n0.383442 0.342600 0.863095 Fe\n0.116558 0.342600 0.363095 Fe\n0.640703 0.071849 0.890116 Fe\n0.614860 0.805108 0.372944 Fe\n0.140703 0.928151 0.609884 Fe\n0.616558 0.657400 0.136905 Fe\n0.885140 0.805108 0.872944 Fe\n0.385140 0.194892 0.627056 Fe\n0.859297 0.071849 0.390116 Fe\n0.248347 0.629330 0.988286 Ge\n0.748347 0.370670 0.511714 Ge\n0.751653 0.370670 0.011714 Ge\n0.251653 0.629330 0.488286 Ge\n0.480288 0.219988 0.266601 Ge\n0.519712 0.780012 0.733399 Ge\n0.980288 0.780012 0.233399 Ge\n0.019712 0.219988 0.766601 Ge\n0.621907 0.051856 0.364551 O\n0.650894 0.565996 0.385082 O\n0.849106 0.565996 0.885082 O\n0.878093 0.051856 0.864551 O\n0.108731 0.591600 0.360170 O\n0.627075 0.707169 0.615288 O\n0.902769 0.912970 0.627145 O\n0.097231 0.087030 0.372855 O\n0.119293 0.796902 0.860127 O\n0.349106 0.434004 0.614918 O\n0.880707 0.203098 0.139873 O\n0.608731 0.408400 0.139830 O\n0.372925 0.292831 0.384712 O\n0.872925 0.707169 0.115288 O\n0.368730 0.702976 0.098483 O\n0.131270 0.702976 0.598483 O\n0.402769 0.087030 0.872855 O\n0.631270 0.297024 0.901517 O\n0.380707 0.796902 0.360127 O\n0.378093 0.948144 0.635449 O\n0.139643 0.172940 0.631841 O\n0.639643 0.827060 0.868159 O\n0.868730 0.297024 0.401517 O\n0.860357 0.827060 0.368159 O\n0.121907 0.948144 0.135449 O\n0.150894 0.434004 0.114918 O\n0.619293 0.203098 0.639873 O\n0.891269 0.408400 0.639830 O\n0.127075 0.292831 0.884712 O\n0.360357 0.172940 0.131841 O\n0.597231 0.912970 0.127145 O\n0.391269 0.591600 0.860170 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Ge",
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],
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"density": 4.84242237910542,
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"volume": 604.6416448215608,
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"formula_full": "Fe12 Ge8 O32",
"formula_reduced": "Fe3(GeO4)2",
"formula_anonymous": "A2B3C8",
"energy": -394.03009246,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:28.344000Z",
"spacegroup": 14
},
{
"id": "mp-1216345",
"created_at": "2022-09-04T14:48:08.669351Z",
"structure_string": "U2 Al2 Au2\n1.0\n-2.422866 2.798406 4.249506\n2.422866 -2.798406 4.249506\n2.422866 2.798406 -4.249506\nU Al Au\n2 2 2\ndirect\n0.245335 0.500000 0.745335 U\n0.754665 0.500000 0.254665 U\n0.337533 0.837533 0.500000 Al\n0.662467 0.162467 0.500000 Al\n0.174350 0.174350 0.000000 Au\n0.825650 0.825650 0.000000 Au\n",
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"elements": [
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],
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"volume": 115.24936917553484,
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"formula_full": "U2 Al2 Au2",
"formula_reduced": "UAlAu",
"formula_anonymous": "ABC",
"energy": -38.48704786,
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},
{
"id": "mp-1113650",
"created_at": "2022-09-04T14:48:08.670222Z",
"structure_string": "Rb2 Tl1 Co1 F6\n1.0\n6.446665 0.000000 0.000000\n3.223333 5.582976 0.000000\n3.223333 1.860992 5.263680\nRb Tl Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Co\n0.214985 0.785015 0.214985 F\n0.785015 0.785015 0.214985 F\n0.785015 0.214985 0.785015 F\n0.785015 0.214985 0.214985 F\n0.214985 0.785015 0.785015 F\n0.214985 0.214985 0.785015 F\n",
"nsites": 10,
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"Tl",
"Co",
"F"
],
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"density": 4.80542125877672,
"density_atomic": 0.0527848944434351,
"volume": 189.44813862829858,
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"formula_full": "Rb2 Tl1 Co1 F6",
"formula_reduced": "Rb2TlCoF6",
"formula_anonymous": "ABC2D6",
"energy": -47.6884491,
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