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{
"id": "mp-1105348",
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{
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{
"id": "mp-757806",
"created_at": "2022-09-04T14:41:13.300433Z",
"structure_string": "Li2 Sn2 P8 O24\n1.0\n6.048548 4.308279 -0.023711\n-6.061440 4.326350 0.019586\n1.142981 4.311445 8.991074\nLi Sn P O\n2 2 8 24\ndirect\n0.995319 0.495958 0.002061 Li\n0.006351 0.002431 0.498268 Li\n0.200029 0.948629 0.749917 Sn\n0.799149 0.049244 0.251711 Sn\n0.998087 0.688500 0.300846 P\n0.256429 0.717350 0.478074 P\n0.697272 0.734509 0.022106 P\n0.511306 0.702521 0.802126 P\n0.488775 0.297483 0.198596 P\n0.304511 0.266660 0.977863 P\n0.743702 0.283532 0.519602 P\n0.002389 0.312282 0.698491 P\n0.037074 0.652719 0.155668 O\n0.121870 0.802470 0.575951 O\n0.189985 0.686179 0.344275 O\n0.490399 0.826382 0.416255 O\n0.299964 0.710064 0.826047 O\n0.206253 0.495831 0.565363 O\n0.120460 0.299793 0.078226 O\n0.748597 0.905524 0.083970 O\n0.560808 0.773183 0.936070 O\n0.692645 0.808674 0.656548 O\n0.533736 0.533381 0.155195 O\n0.040967 0.128837 0.671927 O\n0.964809 0.874773 0.325182 O\n0.467554 0.468068 0.845917 O\n0.308411 0.189439 0.343452 O\n0.442277 0.229883 0.063459 O\n0.259986 0.098546 0.912285 O\n0.880710 0.698931 0.923273 O\n0.793248 0.506585 0.434969 O\n0.699031 0.287053 0.175682 O\n0.510297 0.170688 0.580995 O\n0.810879 0.310664 0.653434 O\n0.879119 0.200960 0.419424 O\n0.958937 0.346300 0.844310 O\n",
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{
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"created_at": "2022-09-04T14:41:13.299822Z",
"structure_string": "Nb2 Tc1 Os1\n1.0\n0.000000 3.197619 3.197619\n3.197619 0.000000 3.197619\n3.197619 3.197619 0.000000\nNb Tc Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Os\n",
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"spacegroup": 225
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{
"id": "mp-1027935",
"created_at": "2022-09-04T14:41:13.290414Z",
"structure_string": "La1 Mg14 Zr1\n1.0\n6.616117 -0.000000 -0.000000\n-3.308058 5.729725 0.000000\n-0.000000 0.000000 10.207172\nLa Mg Zr\n1 14 1\ndirect\n0.166667 0.333333 0.625000 La\n0.168954 0.834477 0.125000 Mg\n0.173684 0.836841 0.625000 Mg\n0.665523 0.331046 0.125000 Mg\n0.663159 0.326316 0.625000 Mg\n0.665523 0.834477 0.125000 Mg\n0.663159 0.836841 0.625000 Mg\n0.335154 0.164846 0.368156 Mg\n0.335154 0.164846 0.881844 Mg\n0.335154 0.670308 0.368156 Mg\n0.335154 0.670308 0.881844 Mg\n0.829692 0.164846 0.368156 Mg\n0.829692 0.164846 0.881844 Mg\n0.833333 0.666667 0.377486 Mg\n0.833333 0.666667 0.872514 Mg\n0.166667 0.333333 0.125000 Zr\n",
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{
"id": "mp-80",
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"structure_string": "Sb2\n1.0\n1.697055 -2.939385 0.000000\n1.697055 2.939385 0.000000\n0.000000 0.000000 5.494676\nSb\n2\ndirect\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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{
"id": "mp-1232309",
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{
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{
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"id": "mp-1037542",
"created_at": "2022-09-04T14:41:02.620514Z",
"structure_string": "Mg30 Fe1 B1 O32\n1.0\n8.572022 0.000000 0.000000\n0.000000 8.572022 0.000000\n0.000000 0.000000 8.467999\nMg Fe B O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253824 0.000000 0.256136 Mg\n0.253824 0.000000 0.743864 Mg\n0.746176 0.000000 0.256136 Mg\n0.746176 0.000000 0.743864 Mg\n0.249931 0.500000 0.250211 Mg\n0.249931 0.500000 0.749789 Mg\n0.750069 0.500000 0.250211 Mg\n0.750069 0.500000 0.749789 Mg\n0.000000 0.253824 0.256136 Mg\n0.000000 0.253824 0.743864 Mg\n0.500000 0.249931 0.250211 Mg\n0.500000 0.249931 0.749789 Mg\n0.000000 0.746176 0.256136 Mg\n0.000000 0.746176 0.743864 Mg\n0.500000 0.750069 0.250211 Mg\n0.500000 0.750069 0.749789 Mg\n0.248602 0.248602 0.000000 Mg\n0.248759 0.248759 0.500000 Mg\n0.751398 0.248602 0.000000 Mg\n0.751241 0.248759 0.500000 Mg\n0.248602 0.751398 0.000000 Mg\n0.248759 0.751241 0.500000 Mg\n0.751398 0.751398 0.000000 Mg\n0.751241 0.751241 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 B\n0.000000 0.247589 0.000000 O\n0.000000 0.263968 0.500000 O\n0.500000 0.249486 0.000000 O\n0.500000 0.251948 0.500000 O\n0.000000 0.752411 0.000000 O\n0.000000 0.736032 0.500000 O\n0.500000 0.750514 0.000000 O\n0.500000 0.748052 0.500000 O\n0.247214 0.247214 0.249630 O\n0.247214 0.247214 0.750370 O\n0.752786 0.247214 0.249630 O\n0.752786 0.247214 0.750370 O\n0.247214 0.752786 0.249630 O\n0.247214 0.752786 0.750370 O\n0.752786 0.752786 0.249630 O\n0.752786 0.752786 0.750370 O\n0.000000 0.000000 0.338966 O\n0.000000 0.000000 0.661034 O\n0.500000 0.000000 0.246831 O\n0.500000 0.000000 0.753169 O\n0.000000 0.500000 0.246831 O\n0.000000 0.500000 0.753169 O\n0.500000 0.500000 0.248688 O\n0.500000 0.500000 0.751312 O\n0.247589 0.000000 0.000000 O\n0.263968 0.000000 0.500000 O\n0.752411 0.000000 0.000000 O\n0.736032 0.000000 0.500000 O\n0.249486 0.500000 0.000000 O\n0.251948 0.500000 0.500000 O\n0.750514 0.500000 0.000000 O\n0.748052 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Mg-O",
"density": 3.4901066237641176,
"density_atomic": 0.10285670838936972,
"volume": 622.2248504951615,
"volume_molar": 5.854883803205966,
"formula_full": "Mg30 Fe1 B1 O32",
"formula_reduced": "Mg30FeBO32",
"formula_anonymous": "ABC30D32",
"energy": -406.76839457,
"energy_per_atom": -6.35575616515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.52839457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1598014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.479000Z",
"spacegroup": 123
}
]
}