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{
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"structure_string": "Al4 P2 O14\n1.0\n1.936070 0.000000 -4.851273\n6.663409 4.168535 0.000000\n6.663409 -4.168535 0.000000\nAl P O\n4 2 14\ndirect\n0.000000 0.781162 0.218838 Al\n0.000000 0.218838 0.781162 Al\n0.436854 0.802657 0.802657 Al\n0.563146 0.197343 0.197343 Al\n0.082489 0.649113 0.649113 P\n0.917511 0.350887 0.350887 P\n0.795142 0.739382 0.739382 O\n0.204858 0.260618 0.260618 O\n0.302516 0.699751 0.699751 O\n0.697484 0.300249 0.300249 O\n0.125067 0.428346 0.728883 O\n0.125067 0.728883 0.428346 O\n0.874933 0.571654 0.271117 O\n0.874933 0.271117 0.571654 O\n0.975817 0.924645 0.924645 O\n0.024183 0.075355 0.075355 O\n0.328875 0.728794 0.058456 O\n0.328875 0.058456 0.728794 O\n0.671125 0.271206 0.941544 O\n0.671125 0.941544 0.271206 O\n",
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{
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"spacegroup": 123
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{
"id": "mp-1185732",
"created_at": "2022-09-04T14:44:41.482084Z",
"structure_string": "Mg16 Ta1 Al12\n1.0\n-5.215653 5.215653 5.215653\n5.215653 -5.215653 5.215653\n5.215653 5.215653 -5.215653\nMg Ta Al\n16 1 12\ndirect\n0.602153 0.316695 0.000000 Mg\n0.343739 0.000000 0.000000 Mg\n0.316695 0.602153 0.000000 Mg\n0.000000 0.343739 0.000000 Mg\n0.397847 0.397847 0.714542 Mg\n0.285458 0.683305 0.683305 Mg\n0.683305 0.285458 0.683305 Mg\n0.656261 0.656261 0.656261 Mg\n0.316695 0.000000 0.602153 Mg\n0.000000 0.316695 0.602153 Mg\n0.397847 0.714542 0.397847 Mg\n0.714542 0.397847 0.397847 Mg\n0.000000 0.000000 0.343739 Mg\n0.602153 0.000000 0.316695 Mg\n0.000000 0.602153 0.316695 Mg\n0.683305 0.683305 0.285458 Mg\n0.000000 0.000000 0.000000 Ta\n0.637297 0.815857 0.000000 Al\n0.815857 0.637297 0.000000 Al\n0.184143 0.184143 0.821440 Al\n0.637297 0.000000 0.815857 Al\n0.000000 0.637297 0.815857 Al\n0.815857 0.000000 0.637297 Al\n0.000000 0.815857 0.637297 Al\n0.362703 0.178560 0.362703 Al\n0.178560 0.362703 0.362703 Al\n0.184143 0.821440 0.184143 Al\n0.821440 0.184143 0.184143 Al\n0.362703 0.362703 0.178560 Al\n",
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"formula_full": "Mg16 Ta1 Al12",
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"energy": -82.21386405,
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"spacegroup": 217
},
{
"id": "mp-1206147",
"created_at": "2022-09-04T14:44:54.231641Z",
"structure_string": "Lu2 Ga1 Ni2\n1.0\n-4.121557 0.000000 0.000000\n-2.060778 -2.648688 4.034245\n-2.060778 2.648688 4.034245\nLu Ga Ni\n2 1 2\ndirect\n0.202825 0.297175 0.297175 Lu\n0.797175 0.702825 0.702825 Lu\n0.000000 0.000000 0.000000 Ga\n0.500000 0.270638 0.729362 Ni\n0.500000 0.729362 0.270638 Ni\n",
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"volume": 88.08143459239663,
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"formula_full": "Lu2 Ga1 Ni2",
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"formula_anonymous": "AB2C2",
"energy": -26.74960892,
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"updated_at": "2021-11-28T01:36:40.551000Z",
"spacegroup": 71
},
{
"id": "mp-1208510",
"created_at": "2022-09-04T14:44:54.818997Z",
"structure_string": "Sr2 Y1 Fe3 O8\n1.0\n3.909310 0.000000 0.000000\n0.000000 3.909310 0.000000\n0.000000 0.000000 11.948726\nSr Y Fe O\n2 1 3 8\ndirect\n0.500000 0.500000 0.151324 Sr\n0.500000 0.500000 0.848676 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.336037 Fe\n0.000000 0.000000 0.663963 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.180072 O\n0.000000 0.000000 0.819928 O\n0.000000 0.500000 0.382076 O\n0.000000 0.500000 0.617924 O\n0.500000 0.000000 0.382076 O\n0.500000 0.000000 0.617924 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Fe-O-Sr-Y",
"density": 5.089369666549068,
"density_atomic": 0.0766666015655201,
"volume": 182.60885071363765,
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"formula_full": "Sr2 Y1 Fe3 O8",
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"formula_anonymous": "AB2C3D8",
"energy": -110.15777691,
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"updated_at": "2021-11-28T01:36:42.488000Z",
"spacegroup": 123
},
{
"id": "mp-2812",
"created_at": "2022-09-04T14:44:53.680009Z",
"structure_string": "Ho1 Fe5\n1.0\n4.985817 0.000000 0.000000\n-2.492908 4.317844 0.000000\n0.000000 0.000000 3.947159\nHo Fe\n1 5\ndirect\n0.000000 0.000000 0.000000 Ho\n0.333333 0.666667 0.000000 Fe\n0.666667 0.333333 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n",
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"density": 8.679527092480908,
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"formula_full": "Ho1 Fe5",
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"updated_at": "2021-11-28T01:36:41.763000Z",
"spacegroup": 191
},
{
"id": "mp-1044533",
"created_at": "2022-09-04T14:44:53.691881Z",
"structure_string": "Ba1 Mg1 Co4 O8\n1.0\n2.655294 -4.599103 0.000000\n2.655294 4.599103 0.000000\n0.000000 0.000000 7.339320\nBa Mg Co O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.747033 Co\n0.666667 0.333333 0.747033 Co\n0.333333 0.666667 0.252967 Co\n0.666667 0.333333 0.252967 Co\n0.317119 0.317119 0.678084 O\n0.682881 0.000000 0.678084 O\n0.000000 0.682881 0.678084 O\n0.682881 0.682881 0.321916 O\n0.000000 0.317119 0.321916 O\n0.317119 0.000000 0.321916 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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],
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"density_atomic": 0.07810097691231703,
"volume": 179.25512014680203,
"volume_molar": 7.710711181962526,
"formula_full": "Ba1 Mg1 Co4 O8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 162
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{
"id": "mp-12360",
"created_at": "2022-09-04T14:44:41.428318Z",
"structure_string": "Ag1 Sb1 Te2\n1.0\n7.075848 -2.187259 0.000000\n7.075848 2.187259 0.000000\n6.399731 0.000000 3.727623\nAg Sb Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.753683 0.753683 0.753683 Te\n0.246317 0.246317 0.246317 Te\n",
"nsites": 4,
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"formula_full": "Ag1 Sb1 Te2",
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{
"id": "mp-771992",
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"structure_string": "Na4 Fe4 C8 S2 O32\n1.0\n0.000000 7.012411 7.024925\n6.941472 0.000000 7.024925\n6.941472 7.012411 0.000000\nNa Fe C S O\n4 4 8 2 32\ndirect\n0.960832 0.539168 0.960832 Na\n0.539167 0.960833 0.539167 Na\n0.710832 0.289167 0.710833 Na\n0.289167 0.710832 0.289168 Na\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n0.336357 0.334144 0.987704 C\n0.334144 0.336357 0.341795 C\n0.341795 0.987704 0.334144 C\n0.987704 0.341795 0.336357 C\n0.262296 0.908205 0.913643 C\n0.908205 0.262296 0.915856 C\n0.915856 0.913643 0.908205 C\n0.913643 0.915856 0.262296 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.218701 0.475658 0.991236 O\n0.309299 0.218176 0.989962 O\n0.475658 0.218701 0.314405 O\n0.218176 0.309299 0.482562 O\n0.939911 0.768564 0.018997 O\n0.482562 0.989962 0.218176 O\n0.768564 0.939911 0.272528 O\n0.231003 0.977472 0.310089 O\n0.314405 0.991236 0.475658 O\n0.689158 0.934246 0.689477 O\n0.272528 0.018997 0.768564 O\n0.562881 0.560523 0.315754 O\n0.989962 0.482562 0.309299 O\n0.991236 0.314405 0.218701 O\n0.934246 0.689158 0.687119 O\n0.689477 0.687119 0.689158 O\n0.560523 0.562881 0.560842 O\n0.315754 0.560842 0.562881 O\n0.258764 0.935595 0.031299 O\n0.260038 0.767438 0.940701 O\n0.687119 0.689477 0.934246 O\n0.977472 0.231003 0.481436 O\n0.560842 0.315754 0.560523 O\n0.935595 0.258764 0.774342 O\n0.018997 0.272528 0.939911 O\n0.481436 0.310089 0.977472 O\n0.767438 0.260038 0.031824 O\n0.310089 0.481436 0.231003 O\n0.031824 0.940701 0.767438 O\n0.774342 0.031299 0.935595 O\n0.940701 0.031824 0.260038 O\n0.031299 0.774342 0.258764 O\n",
"nsites": 50,
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"formula_full": "Na4 Fe4 C8 S2 O32",
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{
"id": "mp-1229079",
"created_at": "2022-09-04T14:44:53.501339Z",
"structure_string": "Ag2 Sb2 W2 O14\n1.0\n-3.638080 3.710954 5.240639\n3.638080 -3.710954 5.240639\n3.638080 3.710954 -5.240639\nAg Sb W O\n2 2 2 14\ndirect\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.418952 0.668952 0.750000 O\n0.581048 0.331048 0.250000 O\n0.326320 0.076320 0.250000 O\n0.943082 0.693082 0.250000 O\n0.310566 0.680745 0.244825 O\n0.935921 0.065741 0.255175 O\n0.310566 0.065741 0.629821 O\n0.935921 0.680745 0.870179 O\n0.673680 0.923680 0.750000 O\n0.056918 0.306918 0.750000 O\n0.689434 0.319255 0.755175 O\n0.064079 0.934259 0.744825 O\n0.689434 0.934259 0.370179 O\n0.064079 0.319255 0.129821 O\n",
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{
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"structure_string": "Mg5 Cd1\n1.0\n1.605247 -8.201824 0.000000\n1.605247 8.201824 0.000000\n0.000000 0.000000 5.113424\nMg Cd\n5 1\ndirect\n0.000416 0.999584 0.000000 Mg\n0.332731 0.667269 0.000000 Mg\n0.666752 0.333248 0.000000 Mg\n0.112410 0.887590 0.500000 Mg\n0.443599 0.556401 0.500000 Mg\n0.777425 0.222575 0.500000 Cd\n",
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{
"id": "mp-1217785",
"created_at": "2022-09-04T14:44:53.908518Z",
"structure_string": "Ta4 Si6 Mo6\n1.0\n0.000000 0.000000 5.041317\n-4.872600 4.926364 2.520658\n-4.872600 -4.926364 -2.520658\nTa Si Mo\n4 6 6\ndirect\n0.421119 0.852445 0.694682 Ta\n0.578881 0.147555 0.305318 Ta\n0.921119 0.305318 0.147555 Ta\n0.078881 0.694682 0.852445 Ta\n0.250000 0.000000 0.000000 Si\n0.750000 0.000000 0.000000 Si\n0.334712 0.501539 0.170964 Si\n0.665288 0.498461 0.829036 Si\n0.834712 0.829036 0.498461 Si\n0.165288 0.170964 0.501539 Si\n0.718945 0.705307 0.143196 Mo\n0.281055 0.294693 0.856804 Mo\n0.781055 0.143196 0.705307 Mo\n0.218945 0.856804 0.294693 Mo\n0.250000 0.500000 0.500000 Mo\n0.750000 0.500000 0.500000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ta",
"Si",
"Mo"
],
"chemical_system": "Mo-Si-Ta",
"density": 10.071577017219424,
"density_atomic": 0.06610871587308927,
"volume": 242.0255754281424,
"volume_molar": 9.109450517176692,
"formula_full": "Ta4 Si6 Mo6",
"formula_reduced": "Ta2(SiMo)3",
"formula_anonymous": "A2B3C3",
"energy": -152.40074336,
"energy_per_atom": -9.52504646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.82674336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.860000Z",
"spacegroup": 72
}
]
}