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{
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"results": [
{
"id": "mp-1189376",
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"structure_string": "Ba4 Sm2 Ga2 Se10\n1.0\n7.433161 0.000000 0.000000\n-2.672722 8.464723 0.000000\n-2.164147 -3.074201 8.852659\nBa Sm Ga Se\n4 2 2 10\ndirect\n0.634273 0.978408 0.292717 Ba\n0.365727 0.021592 0.707283 Ba\n0.340065 0.509601 0.705084 Ba\n0.659935 0.490399 0.294916 Ba\n0.997238 0.730718 0.997570 Sm\n0.002762 0.269282 0.002430 Sm\n0.804369 0.871089 0.686951 Ga\n0.195631 0.128911 0.313049 Ga\n0.988436 0.685652 0.681310 Se\n0.011564 0.314348 0.318690 Se\n0.982863 0.149542 0.685251 Se\n0.017137 0.850458 0.314749 Se\n0.707235 0.906059 0.922588 Se\n0.292765 0.093941 0.077412 Se\n0.702038 0.409666 0.945098 Se\n0.297962 0.590334 0.054902 Se\n0.488815 0.740426 0.492236 Se\n0.511185 0.259574 0.507764 Se\n",
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{
"id": "mp-1195344",
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"structure_string": "Ba8 Ga8 Sn2 Se24\n1.0\n13.990948 0.000000 0.000000\n0.000000 13.990948 0.000000\n0.000000 0.000000 6.565649\nBa Ga Sn Se\n8 8 2 24\ndirect\n0.193910 0.480633 0.546099 Ba\n0.693910 0.019367 0.953901 Ba\n0.806090 0.519367 0.546099 Ba\n0.306090 0.980633 0.953901 Ba\n0.519367 0.193910 0.453901 Ba\n0.980633 0.693910 0.046099 Ba\n0.480633 0.806090 0.453901 Ba\n0.019367 0.306090 0.046099 Ba\n0.141985 0.754854 0.550103 Ga\n0.641985 0.745146 0.949897 Ga\n0.858015 0.245146 0.550103 Ga\n0.358015 0.254854 0.949897 Ga\n0.245146 0.141985 0.449897 Ga\n0.254854 0.641985 0.050103 Ga\n0.754854 0.858015 0.449897 Ga\n0.745146 0.358015 0.050103 Ga\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.407056 0.394145 0.746244 Se\n0.907056 0.105855 0.753756 Se\n0.592944 0.605855 0.746244 Se\n0.092944 0.894145 0.753756 Se\n0.605855 0.407056 0.253756 Se\n0.894145 0.907056 0.246244 Se\n0.394145 0.592944 0.253756 Se\n0.105855 0.092944 0.246244 Se\n0.291494 0.696152 0.704275 Se\n0.791494 0.803848 0.795725 Se\n0.708506 0.303848 0.704275 Se\n0.208506 0.196152 0.795725 Se\n0.303848 0.291494 0.295725 Se\n0.196152 0.791494 0.204275 Se\n0.696152 0.708506 0.295725 Se\n0.803848 0.208506 0.204275 Se\n0.985060 0.359146 0.543862 Se\n0.485060 0.140854 0.956138 Se\n0.014940 0.640854 0.543862 Se\n0.514940 0.859146 0.956138 Se\n0.640854 0.985060 0.456138 Se\n0.859146 0.485060 0.043862 Se\n0.359146 0.014940 0.456138 Se\n0.140854 0.514940 0.043862 Se\n",
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"spacegroup": 114
},
{
"id": "mp-1106265",
"created_at": "2022-09-04T14:45:29.705248Z",
"structure_string": "Ba4 Y2 Ga2 Se10\n1.0\n7.403005 0.000000 0.000000\n-2.627370 8.384693 0.000000\n-2.158059 -3.014077 8.790542\nBa Y Ga Se\n4 2 2 10\ndirect\n0.633530 0.977967 0.289128 Ba\n0.366470 0.022033 0.710872 Ba\n0.343306 0.510943 0.707318 Ba\n0.656694 0.489057 0.292682 Ba\n0.997927 0.729967 0.998338 Y\n0.002073 0.270033 0.001662 Y\n0.805726 0.871792 0.687640 Ga\n0.194274 0.128208 0.312360 Ga\n0.987837 0.682563 0.685057 Se\n0.012163 0.317437 0.314943 Se\n0.983929 0.153659 0.687475 Se\n0.016071 0.846341 0.312525 Se\n0.712969 0.908756 0.927350 Se\n0.287031 0.091244 0.072650 Se\n0.705431 0.411113 0.944940 Se\n0.294569 0.588887 0.055060 Se\n0.488645 0.741626 0.492503 Se\n0.511355 0.258374 0.507497 Se\n",
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"formula_full": "Ba4 Y2 Ga2 Se10",
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{
"id": "mp-1227940",
"created_at": "2022-09-04T14:39:05.143603Z",
"structure_string": "Ba1 Ga1 Si1\n1.0\n2.136041 -3.699732 0.000000\n2.136041 3.699732 0.000000\n0.000000 0.000000 5.132480\nBa Ga Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.500000 Si\n",
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"formula_full": "Ba1 Ga1 Si1",
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"updated_at": "2021-11-28T01:34:37.774000Z",
"spacegroup": 187
},
{
"id": "mp-1214507",
"created_at": "2022-09-04T14:44:24.613859Z",
"structure_string": "Ba8 Ga6 Si40\n1.0\n10.480440 0.000000 0.000000\n0.000000 10.480440 0.000000\n0.000000 0.000000 10.480440\nBa Ga Si\n8 6 40\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.500000 0.250000 0.000000 Ba\n0.500000 0.750000 0.000000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.250000 0.500000 0.000000 Ga\n0.750000 0.500000 0.000000 Ga\n0.000000 0.250000 0.500000 Ga\n0.000000 0.750000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.500000 0.000000 0.750000 Ga\n0.000000 0.118391 0.302479 Si\n0.000000 0.881609 0.697521 Si\n0.000000 0.881609 0.302479 Si\n0.000000 0.118391 0.697521 Si\n0.302479 0.000000 0.118391 Si\n0.618391 0.500000 0.197521 Si\n0.697521 0.000000 0.881609 Si\n0.381609 0.500000 0.802479 Si\n0.302479 0.000000 0.881609 Si\n0.381609 0.500000 0.197521 Si\n0.697521 0.000000 0.118391 Si\n0.618391 0.500000 0.802479 Si\n0.118391 0.302479 0.000000 Si\n0.500000 0.802479 0.381609 Si\n0.881609 0.697521 0.000000 Si\n0.500000 0.197521 0.618391 Si\n0.118391 0.697521 0.000000 Si\n0.500000 0.197521 0.381609 Si\n0.881609 0.302479 0.000000 Si\n0.500000 0.802479 0.618391 Si\n0.197521 0.618391 0.500000 Si\n0.802479 0.381609 0.500000 Si\n0.197521 0.381609 0.500000 Si\n0.802479 0.618391 0.500000 Si\n0.185124 0.185124 0.185124 Si\n0.814876 0.814876 0.814876 Si\n0.814876 0.814876 0.185124 Si\n0.814876 0.185124 0.814876 Si\n0.685124 0.685124 0.314876 Si\n0.185124 0.185124 0.814876 Si\n0.185124 0.814876 0.185124 Si\n0.314876 0.314876 0.685124 Si\n0.185124 0.814876 0.814876 Si\n0.314876 0.314876 0.314876 Si\n0.814876 0.185124 0.185124 Si\n0.685124 0.685124 0.685124 Si\n0.685124 0.314876 0.685124 Si\n0.314876 0.685124 0.314876 Si\n0.314876 0.685124 0.685124 Si\n0.685124 0.314876 0.314876 Si\n",
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"formula_full": "Ba8 Ga6 Si40",
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"spacegroup": 223
},
{
"id": "mp-1189729",
"created_at": "2022-09-04T14:42:45.413192Z",
"structure_string": "Ba4 Sm2 Ga2 Te10\n1.0\n7.904620 0.000000 0.000000\n-2.806799 8.969408 0.000000\n-2.272619 -3.204619 9.450258\nBa Sm Ga Te\n4 2 2 10\ndirect\n0.353374 0.513928 0.710818 Ba\n0.646626 0.486072 0.289182 Ba\n0.639045 0.980957 0.292725 Ba\n0.360955 0.019043 0.707275 Ba\n0.998790 0.733807 0.998453 Sm\n0.001210 0.266193 0.001547 Sm\n0.808579 0.873761 0.688454 Ga\n0.191421 0.126239 0.311546 Ga\n0.484362 0.741134 0.491427 Te\n0.515638 0.258866 0.508573 Te\n0.986425 0.674671 0.677836 Te\n0.013575 0.325329 0.322164 Te\n0.985556 0.158294 0.680960 Te\n0.014444 0.841706 0.319040 Te\n0.695019 0.407484 0.941291 Te\n0.304981 0.592516 0.058709 Te\n0.703620 0.908216 0.928918 Te\n0.296380 0.091784 0.071082 Te\n",
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{
"id": "mp-568967",
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"structure_string": "Ba5 Ga5 Sn1\n1.0\n3.037870 -5.261744 0.000000\n3.037870 5.261744 0.000000\n0.000000 0.000000 11.009601\nBa Ga Sn\n5 5 1\ndirect\n0.000000 0.000000 0.669038 Ba\n0.666667 0.333333 0.797878 Ba\n0.666667 0.333333 0.202122 Ba\n0.333333 0.666667 0.000000 Ba\n0.000000 0.000000 0.330962 Ba\n0.514602 0.485398 0.500000 Ga\n0.970796 0.485398 0.500000 Ga\n0.514602 0.029204 0.500000 Ga\n0.333333 0.666667 0.674314 Ga\n0.333333 0.666667 0.325686 Ga\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "mp-1228005",
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{
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"structure_string": "Ba4 Ga1 Sn3\n1.0\n4.723158 0.000000 0.000000\n0.000000 5.290940 0.000000\n0.000000 0.000000 12.738754\nBa Ga Sn\n4 1 3\ndirect\n0.000000 0.000000 0.362309 Ba\n0.000000 0.500000 0.863170 Ba\n0.500000 0.500000 0.135925 Ba\n0.500000 0.000000 0.637150 Ba\n0.000000 0.000000 0.069122 Ga\n0.000000 0.500000 0.571870 Sn\n0.500000 0.500000 0.427800 Sn\n0.500000 0.000000 0.932654 Sn\n",
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{
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{
"id": "mp-1227967",
"created_at": "2022-09-04T14:41:32.106171Z",
"structure_string": "Ba1 Ga3 Sn1\n1.0\n-2.446057 2.446057 5.393816\n2.446057 -2.446057 5.393816\n2.446057 2.446057 -5.393816\nBa Ga Sn\n1 3 1\ndirect\n0.998209 0.998209 0.000000 Ba\n0.362742 0.362742 0.000000 Ga\n0.758605 0.258605 0.500000 Ga\n0.258605 0.758605 0.500000 Ga\n0.621839 0.621839 0.000000 Sn\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Sn"
],
"chemical_system": "Ba-Ga-Sn",
"density": 5.984186776506256,
"density_atomic": 0.03873296465942525,
"volume": 129.08900839283686,
"volume_molar": 15.547843582209698,
"formula_full": "Ba1 Ga3 Sn1",
"formula_reduced": "BaGa3Sn",
"formula_anonymous": "ABC3",
"energy": -17.05061501,
"energy_per_atom": -3.410123002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.05061501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.499000Z",
"spacegroup": 107
},
{
"id": "mp-1227665",
"created_at": "2022-09-04T14:40:12.144267Z",
"structure_string": "Ba1 Sr1 Ga4\n1.0\n2.205114 -3.819370 0.000000\n2.205114 3.819370 0.000000\n0.000000 0.000000 9.922445\nBa Sr Ga\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.754330 Ga\n0.666667 0.333333 0.245670 Ga\n0.333333 0.666667 0.754330 Ga\n0.333333 0.666667 0.245670 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"Ga"
],
"chemical_system": "Ba-Ga-Sr",
"density": 5.005752855355889,
"density_atomic": 0.035898787090887375,
"volume": 167.1365660574937,
"volume_molar": 16.775332115687753,
"formula_full": "Ba1 Sr1 Ga4",
"formula_reduced": "BaSrGa4",
"formula_anonymous": "ABC4",
"energy": -18.60782993,
"energy_per_atom": -3.1013049883333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.60782993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.683000Z",
"spacegroup": 191
}
]
}