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{
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"results": [
{
"id": "mp-1022455",
"created_at": "2022-09-04T14:40:26.238996Z",
"structure_string": "Mg12 Zr2 Sb2\n1.0\n5.306435 0.000000 0.000000\n0.000000 6.073911 0.000000\n0.000000 0.000000 11.244756\nMg Zr Sb\n12 2 2\ndirect\n0.500000 0.247884 0.417649 Mg\n0.500000 0.752116 0.417649 Mg\n0.000000 0.756004 0.080332 Mg\n0.000000 0.243996 0.080332 Mg\n0.000000 0.000000 0.331254 Mg\n0.000000 0.500000 0.335299 Mg\n0.500000 0.747884 0.917649 Mg\n0.500000 0.252116 0.917649 Mg\n0.000000 0.256004 0.580332 Mg\n0.000000 0.743996 0.580332 Mg\n0.000000 0.500000 0.831254 Mg\n0.000000 0.000000 0.835299 Mg\n0.500000 0.000000 0.170191 Zr\n0.500000 0.500000 0.670191 Zr\n0.500000 0.500000 0.167291 Sb\n0.500000 0.000000 0.667291 Sb\n",
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{
"id": "mp-9257",
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"structure_string": "Yb1 Cd2 Sb2\n1.0\n2.358833 -4.085619 0.000000\n2.358833 4.085619 0.000000\n0.000000 0.000000 7.604114\nYb Cd Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.368070 Cd\n0.333333 0.666667 0.631930 Cd\n0.666667 0.333333 0.766446 Sb\n0.333333 0.666667 0.233554 Sb\n",
"nsites": 5,
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"elements": [
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"Cd",
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],
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"density": 7.266615665608318,
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"volume": 146.5661480700978,
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"formula_full": "Yb1 Cd2 Sb2",
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"formula_anonymous": "AB2C2",
"energy": -14.336862030000002,
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"total_magnetization": 3.03e-05,
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"updated_at": "2021-11-28T01:37:18.685000Z",
"spacegroup": 164
},
{
"id": "mp-1061823",
"created_at": "2022-09-04T14:42:46.317702Z",
"structure_string": "Ca1 C2\n1.0\n8.017719 12.671810 0.000000\n-8.017719 12.671810 0.000000\n0.000000 4.075561 13.234203\nCa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.999998 0.999998 0.838498 C\n0.000002 0.000002 0.161502 C\n",
"nsites": 3,
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"elements": [
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"chemical_system": "C-Ca",
"density": 0.03958091141287482,
"density_atomic": 0.001115588383135234,
"volume": 2689.163893557982,
"volume_molar": 539.8174497905276,
"formula_full": "Ca1 C2",
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"formula_anonymous": "AB2",
"energy": -8.60198553,
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"is_gap_direct": true,
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"total_magnetization": 3.8e-06,
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"updated_at": "2021-11-28T01:35:51.480000Z",
"spacegroup": 12
},
{
"id": "mp-1197547",
"created_at": "2022-09-04T14:42:53.817198Z",
"structure_string": "Li30 Pd8\n1.0\n-5.311651 5.311651 5.311651\n5.311651 -5.311651 5.311651\n5.311651 5.311651 -5.311651\nLi Pd\n30 8\ndirect\n0.875000 0.250000 0.125000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.750000 0.375000 0.625000 Li\n0.125000 0.875000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.776500 0.695656 0.156395 Li\n0.460740 0.804344 0.580844 Li\n0.039260 0.620105 0.343605 Li\n0.723500 0.879895 0.919156 Li\n0.656395 0.195656 0.276500 Li\n0.080844 0.304344 0.960740 Li\n0.843605 0.120105 0.539260 Li\n0.419156 0.379895 0.223500 Li\n0.695656 0.156395 0.776500 Li\n0.804344 0.580844 0.460740 Li\n0.620105 0.343605 0.039260 Li\n0.879895 0.919156 0.723500 Li\n0.195656 0.276500 0.656395 Li\n0.304344 0.960740 0.080844 Li\n0.120105 0.539260 0.843605 Li\n0.379895 0.223500 0.419156 Li\n0.156395 0.776500 0.695656 Li\n0.580844 0.460740 0.804344 Li\n0.343605 0.039260 0.620105 Li\n0.919156 0.723500 0.879895 Li\n0.276500 0.656395 0.195656 Li\n0.960740 0.080844 0.304344 Li\n0.539260 0.843605 0.120105 Li\n0.223500 0.419156 0.379895 Li\n0.914932 0.500000 0.000000 Pd\n0.500000 0.000000 0.914932 Pd\n0.000000 0.914932 0.500000 Pd\n0.585068 0.585068 0.585068 Pd\n0.500000 0.000000 0.414932 Pd\n0.414932 0.500000 0.000000 Pd\n0.000000 0.414932 0.500000 Pd\n0.085068 0.085068 0.085068 Pd\n",
"nsites": 38,
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"elements": [
"Li",
"Pd"
],
"chemical_system": "Li-Pd",
"density": 2.9352044734686435,
"density_atomic": 0.06339208101051336,
"volume": 599.443958839241,
"volume_molar": 9.499831310161989,
"formula_full": "Li30 Pd8",
"formula_reduced": "Li15Pd4",
"formula_anonymous": "A4B15",
"energy": -108.95785875,
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"updated_at": "2021-11-28T01:35:59.181000Z",
"spacegroup": 220
},
{
"id": "mp-1074632",
"created_at": "2022-09-04T14:44:03.969685Z",
"structure_string": "Mg8 Si4\n1.0\n5.746677 0.000000 0.000000\n-1.284257 5.726855 0.000000\n-2.566014 -2.109358 7.274573\nMg Si\n8 4\ndirect\n0.397058 0.751636 0.548936 Mg\n0.451704 0.625981 0.165792 Mg\n0.075126 0.638934 0.784152 Mg\n0.602942 0.248364 0.451064 Mg\n0.548296 0.374019 0.834208 Mg\n0.924874 0.361066 0.215848 Mg\n0.034265 0.869797 0.187962 Mg\n0.965735 0.130203 0.812038 Mg\n0.397901 0.120776 0.074194 Si\n0.125869 0.209353 0.517720 Si\n0.874131 0.790647 0.482280 Si\n0.602099 0.879224 0.925806 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "Mg-Si",
"density": 2.127837657678936,
"density_atomic": 0.05012342794583596,
"volume": 239.40900476654068,
"volume_molar": 12.014622715963492,
"formula_full": "Mg8 Si4",
"formula_reduced": "Mg2Si",
"formula_anonymous": "AB2",
"energy": -34.40660021,
"energy_per_atom": -2.867216684166667,
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"updated_at": "2021-11-28T01:36:28.740000Z",
"spacegroup": 2
},
{
"id": "mp-1213763",
"created_at": "2022-09-04T14:45:43.465170Z",
"structure_string": "Cl2 F10\n1.0\n3.077778 -3.596488 0.000000\n3.077778 3.596488 0.000000\n0.000000 0.000000 7.604927\nCl F\n2 10\ndirect\n0.820447 0.179553 0.688460 Cl\n0.179553 0.820447 0.188460 Cl\n0.088573 0.467375 0.683512 F\n0.911427 0.532625 0.183512 F\n0.467375 0.088573 0.183512 F\n0.532625 0.911427 0.683512 F\n0.656277 0.343723 0.848085 F\n0.343723 0.656277 0.348085 F\n0.651492 0.348508 0.545070 F\n0.348508 0.651492 0.045070 F\n0.970292 0.029708 0.507361 F\n0.029708 0.970292 0.007361 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cl",
"F"
],
"chemical_system": "Cl-F",
"density": 2.5731531273705097,
"density_atomic": 0.07127550355199987,
"volume": 168.36078879814943,
"volume_molar": 8.449103071725725,
"formula_full": "Cl2 F10",
"formula_reduced": "ClF5",
"formula_anonymous": "AB5",
"energy": -34.4057154,
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"updated_at": "2021-11-28T01:37:10.682000Z",
"spacegroup": 36
},
{
"id": "mp-1214688",
"created_at": "2022-09-04T14:43:54.528834Z",
"structure_string": "Ba2 H1 Br2\n1.0\n6.288942 0.000000 0.000000\n0.000000 6.288942 0.000000\n0.000000 0.000000 15.096980\nBa H Br\n2 1 2\ndirect\n0.500000 0.500000 0.165858 Ba\n0.500000 0.500000 0.834142 Ba\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.643926 Br\n0.500000 0.500000 0.356074 Br\n",
"nsites": 5,
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"elements": [
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"H",
"Br"
],
"chemical_system": "Ba-Br-H",
"density": 1.2110498504421439,
"density_atomic": 0.008373841681540501,
"volume": 597.0975079481286,
"volume_molar": 71.91610480617697,
"formula_full": "Ba2 H1 Br2",
"formula_reduced": "Ba2HBr2",
"formula_anonymous": "AB2C2",
"energy": -14.334653799999998,
"energy_per_atom": -2.86693076,
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"updated_at": "2021-11-28T01:36:19.830000Z",
"spacegroup": 123
},
{
"id": "mp-1209055",
"created_at": "2022-09-04T14:47:09.119429Z",
"structure_string": "Sb1 Br6 N2\n1.0\n0.000000 5.400482 5.400482\n5.400482 0.000000 5.400482\n5.400482 5.400482 0.000000\nSb Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Sb\n0.760440 0.239560 0.239560 Br\n0.239560 0.760440 0.760440 Br\n0.239560 0.760440 0.239560 Br\n0.760440 0.239560 0.760440 Br\n0.239560 0.239560 0.760440 Br\n0.760440 0.760440 0.239560 Br\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
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"Br",
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"density": 3.3167172724586664,
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"volume": 315.0123382475216,
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"formula_full": "Sb1 Br6 N2",
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"spacegroup": 225
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{
"id": "mp-669496",
"created_at": "2022-09-04T14:41:00.851348Z",
"structure_string": "Pt8 I32\n1.0\n6.990140 0.000000 0.000000\n0.000000 13.428386 0.000000\n0.000000 0.000000 16.008090\nPt I\n8 32\ndirect\n0.594712 0.661569 0.688641 Pt\n0.094712 0.838431 0.311359 Pt\n0.905288 0.161569 0.688641 Pt\n0.405288 0.338431 0.311359 Pt\n0.405288 0.161569 0.811359 Pt\n0.594712 0.838431 0.188641 Pt\n0.905288 0.338431 0.188641 Pt\n0.094712 0.661569 0.811359 Pt\n0.218330 0.452945 0.187041 I\n0.746659 0.451611 0.068575 I\n0.585741 0.271672 0.692851 I\n0.753341 0.548389 0.568575 I\n0.281670 0.952945 0.187041 I\n0.058566 0.216973 0.070239 I\n0.441434 0.783027 0.570239 I\n0.253341 0.548389 0.931425 I\n0.058566 0.283027 0.570239 I\n0.914259 0.728328 0.192851 I\n0.558566 0.283027 0.929761 I\n0.441434 0.716973 0.070239 I\n0.246659 0.451611 0.431425 I\n0.414259 0.728328 0.307149 I\n0.246659 0.048389 0.931425 I\n0.914259 0.771672 0.692851 I\n0.585741 0.228328 0.192851 I\n0.558566 0.216973 0.429761 I\n0.085741 0.228328 0.307149 I\n0.218330 0.047055 0.687041 I\n0.718330 0.452945 0.312959 I\n0.746659 0.048389 0.568575 I\n0.781670 0.547055 0.812959 I\n0.941434 0.783027 0.929761 I\n0.281670 0.547055 0.687041 I\n0.253341 0.951611 0.431425 I\n0.414259 0.771672 0.807149 I\n0.718330 0.047055 0.812959 I\n0.941434 0.716973 0.429761 I\n0.085741 0.271672 0.807149 I\n0.753341 0.951611 0.068575 I\n0.781670 0.952945 0.312959 I\n",
"nsites": 40,
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"elements": [
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"density": 6.212422615679155,
"density_atomic": 0.026620167477818663,
"volume": 1502.6201481763826,
"volume_molar": 22.622475102825586,
"formula_full": "Pt8 I32",
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"formula_anonymous": "AB4",
"energy": -114.65747291,
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"updated_at": "2021-11-28T01:35:22.699000Z",
"spacegroup": 61
},
{
"id": "mp-861735",
"created_at": "2022-09-04T14:40:00.775526Z",
"structure_string": "Ac1 Mg1 Tl2\n1.0\n0.000000 3.930004 3.930004\n3.930004 0.000000 3.930004\n3.930004 3.930004 0.000000\nAc Mg Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
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"Mg",
"Tl"
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"density": 9.028823679711246,
"density_atomic": 0.03294966613635998,
"volume": 121.39728467797727,
"volume_molar": 18.27678840531426,
"formula_full": "Ac1 Mg1 Tl2",
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"formula_anonymous": "ABC2",
"energy": -11.46481933,
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"spacegroup": 225
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{
"id": "mp-571020",
"created_at": "2022-09-04T14:47:37.566753Z",
"structure_string": "Cs6 Mg6 H18\n1.0\n6.157607 0.000000 0.000000\n0.000000 8.611196 0.000000\n0.000000 0.000000 10.019454\nCs Mg H\n6 6 18\ndirect\n0.500000 0.666059 0.279151 Cs\n0.500000 0.181810 0.500000 Cs\n0.000000 0.333941 0.779151 Cs\n0.000000 0.818190 0.000000 Cs\n0.000000 0.333941 0.220849 Cs\n0.500000 0.666059 0.720849 Cs\n0.500000 0.073388 0.139482 Mg\n0.500000 0.364778 0.000000 Mg\n0.000000 0.926612 0.639482 Mg\n0.500000 0.073388 0.860518 Mg\n0.000000 0.635222 0.500000 Mg\n0.000000 0.926612 0.360518 Mg\n0.799289 0.833205 0.500000 H\n0.700711 0.166795 0.000000 H\n0.735459 0.502048 0.000000 H\n0.235459 0.497952 0.500000 H\n0.764541 0.497952 0.500000 H\n0.264541 0.502048 0.000000 H\n0.500000 0.906456 0.000000 H\n0.000000 0.708424 0.698532 H\n0.000000 0.093544 0.500000 H\n0.500000 0.291576 0.198532 H\n0.000000 0.708424 0.301468 H\n0.299289 0.166795 0.000000 H\n0.750000 0.000000 0.250000 H\n0.500000 0.291576 0.801468 H\n0.200711 0.833205 0.500000 H\n0.250000 0.000000 0.250000 H\n0.750000 0.000000 0.750000 H\n0.250000 0.000000 0.750000 H\n",
"nsites": 30,
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"elements": [
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"volume": 531.2751435941,
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"formula_full": "Cs6 Mg6 H18",
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{
"id": "mp-989594",
"created_at": "2022-09-04T14:43:13.922870Z",
"structure_string": "Cs2 Na1 Ga1 H6\n1.0\n0.000000 4.305440 4.305440\n4.305440 0.000000 4.305440\n4.305440 4.305440 0.000000\nCs Na Ga H\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.209875 0.790125 0.790125 H\n0.209875 0.790125 0.209875 H\n0.790125 0.209875 0.790125 H\n0.790125 0.790125 0.209875 H\n0.209875 0.209875 0.790125 H\n0.790125 0.209875 0.209875 H\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Ga",
"H"
],
"chemical_system": "Cs-Ga-H-Na",
"density": 3.792704179322304,
"density_atomic": 0.06264946696944397,
"volume": 159.61827743685834,
"volume_molar": 9.61243734593493,
"formula_full": "Cs2 Na1 Ga1 H6",
"formula_reduced": "Cs2NaGaH6",
"formula_anonymous": "ABC2D6",
"energy": -28.65800009,
"energy_per_atom": -2.865800009,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.58400009,
"band_gap": 1.0896,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.416000Z",
"spacegroup": 225
}
]
}