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{
"id": "mp-625830",
"created_at": "2022-09-04T14:39:47.676751Z",
"structure_string": "Zn4 H8 O8\n1.0\n4.871765 0.000000 0.000000\n0.000000 5.063481 0.000000\n0.000000 0.000000 8.752255\nZn H O\n4 8 8\ndirect\n0.067570 0.642226 0.123390 Zn\n0.932430 0.142226 0.376610 Zn\n0.567570 0.857774 0.876610 Zn\n0.432430 0.357774 0.623390 Zn\n0.257409 0.175215 0.158357 H\n0.742591 0.675215 0.341643 H\n0.757409 0.324785 0.841643 H\n0.242591 0.824785 0.658357 H\n0.030919 0.641940 0.847283 H\n0.969081 0.141940 0.652717 H\n0.530919 0.858060 0.152717 H\n0.469081 0.358060 0.347283 H\n0.188286 0.316113 0.228961 O\n0.811714 0.816113 0.271039 O\n0.688286 0.183887 0.771039 O\n0.311714 0.683887 0.728961 O\n0.879131 0.611773 0.922884 O\n0.120869 0.111773 0.577116 O\n0.379131 0.888227 0.077116 O\n0.620869 0.388227 0.422884 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "H-O-Zn",
"density": 3.0587462109941654,
"density_atomic": 0.0926348744991593,
"volume": 215.90140978904773,
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"formula_full": "Zn4 H8 O8",
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"updated_at": "2021-11-28T01:34:24.123000Z",
"spacegroup": 19
},
{
"id": "mp-1212726",
"created_at": "2022-09-04T14:39:14.549068Z",
"structure_string": "Ga12 Te12 Cl4\n1.0\n0.000000 -4.171043 0.000000\n-11.078224 0.000000 0.000000\n0.000000 0.000000 -19.966938\nGa Te Cl\n12 12 4\ndirect\n0.750000 0.830320 0.505719 Ga\n0.250000 0.169680 0.494281 Ga\n0.250000 0.669680 0.005719 Ga\n0.750000 0.330320 0.994281 Ga\n0.750000 0.947858 0.400105 Ga\n0.250000 0.052142 0.599895 Ga\n0.250000 0.552142 0.900105 Ga\n0.750000 0.447858 0.099895 Ga\n0.750000 0.842733 0.865909 Ga\n0.250000 0.157267 0.134091 Ga\n0.250000 0.657267 0.365909 Ga\n0.750000 0.342733 0.634091 Ga\n0.750000 0.768994 0.307916 Te\n0.250000 0.231006 0.692084 Te\n0.250000 0.731006 0.807916 Te\n0.750000 0.268994 0.192084 Te\n0.750000 0.827273 0.999145 Te\n0.250000 0.172727 0.000855 Te\n0.250000 0.672727 0.499145 Te\n0.750000 0.327273 0.500855 Te\n0.750000 0.907942 0.632751 Te\n0.250000 0.092058 0.367249 Te\n0.250000 0.592058 0.132751 Te\n0.750000 0.407942 0.867249 Te\n0.750000 0.533904 0.665897 Cl\n0.250000 0.466096 0.334103 Cl\n0.250000 0.966096 0.165897 Cl\n0.750000 0.033904 0.834103 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ga",
"Te",
"Cl"
],
"chemical_system": "Cl-Ga-Te",
"density": 4.516921602394199,
"density_atomic": 0.03034811720123302,
"volume": 922.6272527661907,
"volume_molar": 19.843539947036074,
"formula_full": "Ga12 Te12 Cl4",
"formula_reduced": "Ga3Te3Cl",
"formula_anonymous": "AB3C3",
"energy": -103.83362046,
"energy_per_atom": -3.708343587857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -96.31362046,
"band_gap": 1.3323000000000005,
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"updated_at": "2021-11-28T01:34:24.123000Z",
"spacegroup": 62
},
{
"id": "mp-1067935",
"created_at": "2022-09-04T14:39:37.198046Z",
"structure_string": "Ho2 Sb1 O2\n1.0\n-1.916981 1.916981 6.660676\n1.916981 -1.916981 6.660676\n1.916981 1.916981 -6.660676\nHo Sb O\n2 1 2\ndirect\n0.666424 0.666424 0.000000 Ho\n0.333576 0.333576 0.000000 Ho\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Ho-O-Sb",
"density": 8.202361967412838,
"density_atomic": 0.051068851108736206,
"volume": 97.90703905505843,
"volume_molar": 11.792199411687585,
"formula_full": "Ho2 Sb1 O2",
"formula_reduced": "Ho2SbO2",
"formula_anonymous": "AB2C2",
"energy": -38.429872540000005,
"energy_per_atom": -7.685974508000001,
"energy_above_hull": null,
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"energy_uncorrected": -36.86387254,
"band_gap": 0.0,
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"total_magnetization": 0.001175,
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"updated_at": "2021-11-28T01:34:24.123000Z",
"spacegroup": 139
},
{
"id": "mp-850907",
"created_at": "2022-09-04T14:39:21.728725Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.791399 0.000000 0.000000\n1.531159 9.674713 0.000000\n1.679964 3.884772 8.845677\nLi Mn B O\n4 8 8 24\ndirect\n0.937982 0.197683 0.537372 Li\n0.559961 0.805262 0.974704 Li\n0.060743 0.299099 0.969023 Li\n0.057984 0.805975 0.468484 Li\n0.827073 0.613292 0.809952 Mn\n0.656964 0.393864 0.692155 Mn\n0.670637 0.881450 0.200601 Mn\n0.817395 0.123869 0.307117 Mn\n0.179369 0.872121 0.705932 Mn\n0.336612 0.120030 0.799363 Mn\n0.339664 0.599990 0.318419 Mn\n0.178978 0.386854 0.191041 Mn\n0.669781 0.951628 0.635578 B\n0.836198 0.045248 0.859787 B\n0.845149 0.535311 0.369237 B\n0.667111 0.462391 0.126770 B\n0.332829 0.538433 0.866141 B\n0.155857 0.462832 0.635641 B\n0.164282 0.957528 0.132553 B\n0.324891 0.046812 0.370719 B\n0.815893 0.912820 0.979549 O\n0.969621 0.440045 0.753655 O\n0.980191 0.942114 0.252519 O\n0.839938 0.832808 0.645792 O\n0.839535 0.402145 0.490596 O\n0.487572 0.933252 0.756097 O\n0.840373 0.342959 0.137443 O\n0.649901 0.159343 0.821426 O\n0.651225 0.644826 0.337114 O\n0.536700 0.576461 0.762201 O\n0.686871 0.090654 0.518033 O\n0.673238 0.600771 0.007830 O\n0.318201 0.401003 0.980209 O\n0.305594 0.911112 0.486418 O\n0.484754 0.442429 0.243836 O\n0.332739 0.346262 0.657297 O\n0.340132 0.838596 0.151138 O\n0.139550 0.647924 0.835892 O\n0.529372 0.075983 0.266013 O\n0.166325 0.598230 0.512356 O\n0.131835 0.161368 0.344917 O\n0.041442 0.074342 0.749694 O\n0.048838 0.567699 0.263768 O\n0.168395 0.091183 0.006881 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1418090933692575,
"density_atomic": 0.08877690945445911,
"volume": 495.6243720397946,
"volume_molar": 6.7834539375233,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -360.05030604,
"energy_per_atom": -8.18296150090909,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -330.21830604,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.124000Z",
"spacegroup": 1
},
{
"id": "mp-685250",
"created_at": "2022-09-04T14:39:47.508846Z",
"structure_string": "Li1 Mn16 O32\n1.0\n2.893361 5.129505 0.000000\n-2.893361 5.129505 0.000000\n0.000000 2.806512 18.974424\nLi Mn O\n1 16 32\ndirect\n0.154470 0.154470 0.027139 Li\n0.495510 0.495510 0.994848 Mn\n0.870493 0.376010 0.876120 Mn\n0.376010 0.870493 0.876120 Mn\n0.620186 0.127596 0.622985 Mn\n0.241065 0.241065 0.744739 Mn\n0.127596 0.620186 0.622985 Mn\n0.877455 0.877455 0.377331 Mn\n0.625704 0.625704 0.623487 Mn\n0.011804 0.011804 0.504721 Mn\n0.376475 0.876778 0.376234 Mn\n0.893780 0.893780 0.780897 Mn\n0.876778 0.376475 0.376234 Mn\n0.623987 0.623987 0.125611 Mn\n0.750271 0.750271 0.251435 Mn\n0.123860 0.625096 0.125551 Mn\n0.625096 0.123860 0.125551 Mn\n0.700811 0.224244 0.938557 O\n0.570668 0.570668 0.823417 O\n0.224244 0.700811 0.938557 O\n0.667029 0.667029 0.936467 O\n0.456967 0.955357 0.679378 O\n0.071894 0.071894 0.813871 O\n0.522163 0.057709 0.810800 O\n0.323993 0.323993 0.569834 O\n0.179230 0.179230 0.926589 O\n0.955357 0.456967 0.679378 O\n0.057709 0.522163 0.810800 O\n0.422801 0.422801 0.682317 O\n0.176291 0.735475 0.434738 O\n0.829651 0.829651 0.565272 O\n0.932219 0.932219 0.679836 O\n0.292499 0.794559 0.568128 O\n0.735475 0.176291 0.434738 O\n0.056425 0.056425 0.325045 O\n0.794559 0.292499 0.568128 O\n0.172443 0.172443 0.435985 O\n0.584290 0.584290 0.315486 O\n0.925155 0.478667 0.183228 O\n0.021191 0.577682 0.317970 O\n0.696103 0.696103 0.427573 O\n0.804424 0.804424 0.074253 O\n0.478667 0.925155 0.183228 O\n0.916900 0.916900 0.185502 O\n0.577682 0.021191 0.317970 O\n0.328870 0.328870 0.064858 O\n0.443839 0.443839 0.176437 O\n0.774535 0.322877 0.068586 O\n0.322877 0.774535 0.068586 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.1215256467955035,
"density_atomic": 0.0870000300427641,
"volume": 563.2181963145815,
"volume_molar": 6.9219984832647405,
"formula_full": "Li1 Mn16 O32",
"formula_reduced": "LiMn16O32",
"formula_anonymous": "AB16C32",
"energy": -391.86715224,
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"updated_at": "2021-11-28T01:34:24.125000Z",
"spacegroup": 8
},
{
"id": "mp-1247834",
"created_at": "2022-09-04T14:39:26.941385Z",
"structure_string": "Al4 B2 O9\n1.0\n2.883699 0.000000 0.000000\n0.000000 7.843651 -0.710759\n0.000000 -0.498706 6.793653\nAl B O\n4 2 9\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.333610 0.818173 Al\n0.500000 0.666390 0.181827 Al\n0.500000 0.220233 0.235388 B\n0.500000 0.779767 0.764612 B\n0.000000 0.133202 0.249967 O\n0.000000 0.676311 0.330083 O\n0.000000 0.323689 0.669917 O\n0.500000 0.500000 0.000000 O\n0.500000 0.381036 0.350812 O\n0.500000 0.159524 0.982111 O\n0.500000 0.618964 0.649188 O\n0.500000 0.840476 0.017889 O\n0.000000 0.866798 0.750033 O\n",
"nsites": 15,
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"elements": [
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"B",
"O"
],
"chemical_system": "Al-B-O",
"density": 2.97578325824867,
"density_atomic": 0.09826938588407678,
"volume": 152.64163772932,
"volume_molar": 6.128196188285945,
"formula_full": "Al4 B2 O9",
"formula_reduced": "Al4B2O9",
"formula_anonymous": "A2B4C9",
"energy": -117.61552239,
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"updated_at": "2021-11-28T01:34:24.125000Z",
"spacegroup": 10
},
{
"id": "mp-1221620",
"created_at": "2022-09-04T14:39:28.596821Z",
"structure_string": "Mn1 Al1 Fe2\n1.0\n0.000000 2.908042 2.908042\n2.908042 0.000000 2.908042\n2.908042 2.908042 0.000000\nMn Al Fe\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 4,
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"elements": [
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"Al",
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],
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"density": 6.536479882137167,
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"volume": 49.184925683706425,
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"formula_full": "Mn1 Al1 Fe2",
"formula_reduced": "MnAlFe2",
"formula_anonymous": "ABC2",
"energy": -30.38269676,
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"updated_at": "2021-11-28T01:34:24.127000Z",
"spacegroup": 216
},
{
"id": "mp-1199558",
"created_at": "2022-09-04T14:39:40.222940Z",
"structure_string": "Sm20 Ir12\n1.0\n11.142383 0.000000 0.000000\n0.000000 11.142383 0.000000\n0.000000 0.000000 6.484295\nSm Ir\n20 12\ndirect\n0.290422 0.087983 0.379923 Sm\n0.290422 0.912017 0.879923 Sm\n0.709578 0.087983 0.879923 Sm\n0.709578 0.912017 0.379923 Sm\n0.587983 0.790422 0.879923 Sm\n0.587983 0.209578 0.379923 Sm\n0.412017 0.790422 0.379923 Sm\n0.412017 0.209578 0.879923 Sm\n0.209578 0.412017 0.620077 Sm\n0.209578 0.587983 0.120077 Sm\n0.790422 0.412017 0.120077 Sm\n0.790422 0.587983 0.620077 Sm\n0.912017 0.709578 0.120077 Sm\n0.912017 0.290422 0.620077 Sm\n0.087983 0.709578 0.620077 Sm\n0.087983 0.290422 0.120077 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.846392 0.153608 0.250000 Ir\n0.846392 0.846392 0.750000 Ir\n0.153608 0.153608 0.750000 Ir\n0.153608 0.846392 0.250000 Ir\n0.653608 0.346392 0.750000 Ir\n0.653608 0.653608 0.250000 Ir\n0.346392 0.346392 0.250000 Ir\n0.346392 0.653608 0.750000 Ir\n0.500000 0.000000 0.114433 Ir\n0.500000 0.000000 0.614433 Ir\n0.000000 0.500000 0.885567 Ir\n0.000000 0.500000 0.385567 Ir\n",
"nsites": 32,
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"elements": [
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"Ir"
],
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"density": 10.960634587517427,
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"volume": 805.0427248349606,
"volume_molar": 15.150251896156501,
"formula_full": "Sm20 Ir12",
"formula_reduced": "Sm5Ir3",
"formula_anonymous": "A3B5",
"energy": -222.49934638,
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"updated_at": "2021-11-28T01:34:24.128000Z",
"spacegroup": 130
},
{
"id": "mp-22102",
"created_at": "2022-09-04T14:39:36.192979Z",
"structure_string": "Na3 Ir1 N6 O12\n1.0\n5.528013 -4.043959 0.000000\n5.528013 4.043959 0.000000\n2.569698 0.000000 6.348952\nNa Ir N O\n3 1 6 12\ndirect\n0.734097 0.734097 0.734097 Na\n0.265903 0.265903 0.265903 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ir\n0.173376 0.799070 0.799070 N\n0.799070 0.799070 0.173376 N\n0.799070 0.173376 0.799070 N\n0.200930 0.826624 0.200930 N\n0.826624 0.200930 0.200930 N\n0.200930 0.200930 0.826624 N\n0.282239 0.912449 0.282239 O\n0.717761 0.087551 0.717761 O\n0.717761 0.717761 0.087551 O\n0.087551 0.717761 0.717761 O\n0.629237 0.240980 0.240980 O\n0.240980 0.240980 0.629237 O\n0.240980 0.629237 0.240980 O\n0.759020 0.370763 0.759020 O\n0.370763 0.759020 0.759020 O\n0.759020 0.759020 0.370763 O\n0.912449 0.282239 0.282239 O\n0.282239 0.282239 0.912449 O\n",
"nsites": 22,
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"elements": [
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"Ir",
"N",
"O"
],
"chemical_system": "Ir-N-Na-O",
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"density_atomic": 0.07750234477861435,
"volume": 283.86237942662325,
"volume_molar": 7.770269115343879,
"formula_full": "Na3 Ir1 N6 O12",
"formula_reduced": "Na3Ir(NO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -146.25333157,
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"updated_at": "2021-11-28T01:34:24.131000Z",
"spacegroup": 166
},
{
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{
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"formula_full": "Ca6 Sn6 As8 O32",
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},
{
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"created_at": "2022-09-04T14:39:18.522191Z",
"structure_string": "Na4 U2 O8\n1.0\n3.525533 0.000000 0.000000\n0.000000 5.768030 0.000000\n0.000000 0.000000 9.909688\nNa U O\n4 2 8\ndirect\n0.500000 0.443034 0.182867 Na\n0.500000 0.056966 0.682867 Na\n0.500000 0.943034 0.317133 Na\n0.500000 0.556966 0.817133 Na\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.355422 0.677014 O\n0.500000 0.291374 0.446917 O\n0.000000 0.855422 0.822986 O\n0.500000 0.708626 0.553083 O\n0.000000 0.644578 0.322986 O\n0.500000 0.208626 0.946917 O\n0.000000 0.144578 0.177014 O\n0.500000 0.791374 0.053083 O\n",
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]
}