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{
"id": "mp-571066",
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"structure_string": "K24 Sn100\n1.0\n16.612281 0.000000 0.000000\n0.000000 16.612281 0.000000\n0.000000 0.000000 16.612281\nK Sn\n24 100\ndirect\n0.625000 0.189652 0.060348 K\n0.060348 0.625000 0.189652 K\n0.875000 0.810348 0.560348 K\n0.810348 0.560348 0.875000 K\n0.189652 0.060348 0.625000 K\n0.125000 0.875000 0.375000 K\n0.190386 0.690386 0.809614 K\n0.440386 0.559614 0.059614 K\n0.059614 0.440386 0.559614 K\n0.375000 0.125000 0.875000 K\n0.439652 0.375000 0.689652 K\n0.375000 0.689652 0.439652 K\n0.559614 0.059614 0.440386 K\n0.939652 0.125000 0.310348 K\n0.940386 0.940386 0.940386 K\n0.875000 0.375000 0.125000 K\n0.809614 0.190386 0.690386 K\n0.560348 0.875000 0.810348 K\n0.690386 0.809614 0.190386 K\n0.625000 0.625000 0.625000 K\n0.689652 0.439652 0.375000 K\n0.309614 0.309614 0.309614 K\n0.310348 0.939652 0.125000 K\n0.125000 0.310348 0.939652 K\n0.219795 0.280205 0.719795 Sn\n0.294027 0.546291 0.247568 Sn\n0.796291 0.044027 0.502432 Sn\n0.530205 0.969795 0.030205 Sn\n0.760846 0.932742 0.374395 Sn\n0.339192 0.902150 0.833289 Sn\n0.160808 0.097850 0.333289 Sn\n0.280205 0.719795 0.219795 Sn\n0.916711 0.152150 0.089192 Sn\n0.719795 0.219795 0.280205 Sn\n0.875000 0.170244 0.920244 Sn\n0.089192 0.916711 0.152150 Sn\n0.839192 0.597850 0.166711 Sn\n0.203709 0.544027 0.997568 Sn\n0.847850 0.589192 0.583289 Sn\n0.652150 0.410808 0.083289 Sn\n0.546291 0.247568 0.294027 Sn\n0.375000 0.329756 0.079756 Sn\n0.175599 0.175599 0.175599 Sn\n0.747568 0.205973 0.453709 Sn\n0.002432 0.703709 0.955973 Sn\n0.420244 0.625000 0.829756 Sn\n0.682742 0.989154 0.624395 Sn\n0.402150 0.666711 0.660808 Sn\n0.624395 0.682742 0.989154 Sn\n0.046291 0.252432 0.705973 Sn\n0.497568 0.296291 0.455973 Sn\n0.902150 0.833289 0.339192 Sn\n0.239154 0.432742 0.125605 Sn\n0.030205 0.530205 0.969795 Sn\n0.079756 0.375000 0.329756 Sn\n0.252432 0.705973 0.046291 Sn\n0.453709 0.747568 0.205973 Sn\n0.010846 0.124395 0.817258 Sn\n0.953709 0.752432 0.794027 Sn\n0.752432 0.794027 0.953709 Sn\n0.510846 0.375605 0.182742 Sn\n0.347850 0.910808 0.416711 Sn\n0.416711 0.347850 0.910808 Sn\n0.247568 0.294027 0.546291 Sn\n0.260846 0.567258 0.625605 Sn\n0.920244 0.875000 0.170244 Sn\n0.875605 0.317258 0.489154 Sn\n0.083289 0.652150 0.410808 Sn\n0.567258 0.625605 0.260846 Sn\n0.833289 0.339192 0.902150 Sn\n0.170244 0.920244 0.875000 Sn\n0.166711 0.839192 0.597850 Sn\n0.074401 0.074401 0.074401 Sn\n0.375605 0.182742 0.510846 Sn\n0.182742 0.510846 0.375605 Sn\n0.574401 0.425599 0.925599 Sn\n0.703709 0.955973 0.002432 Sn\n0.425599 0.925599 0.574401 Sn\n0.469795 0.469795 0.469795 Sn\n0.955973 0.002432 0.703709 Sn\n0.125000 0.670244 0.579756 Sn\n0.579756 0.125000 0.670244 Sn\n0.705973 0.046291 0.252432 Sn\n0.910808 0.416711 0.347850 Sn\n0.997568 0.203709 0.544027 Sn\n0.829756 0.420244 0.625000 Sn\n0.670244 0.579756 0.125000 Sn\n0.932742 0.374395 0.760846 Sn\n0.544027 0.997568 0.203709 Sn\n0.874395 0.739154 0.067258 Sn\n0.489154 0.875605 0.317258 Sn\n0.125605 0.239154 0.432742 Sn\n0.625605 0.260846 0.567258 Sn\n0.660808 0.402150 0.666711 Sn\n0.044027 0.502432 0.796291 Sn\n0.675599 0.324401 0.824401 Sn\n0.925599 0.574401 0.425599 Sn\n0.739154 0.067258 0.874395 Sn\n0.666711 0.660808 0.402150 Sn\n0.780205 0.780205 0.780205 Sn\n0.455973 0.497568 0.296291 Sn\n0.152150 0.089192 0.916711 Sn\n0.824401 0.675599 0.324401 Sn\n0.589192 0.583289 0.847850 Sn\n0.374395 0.760846 0.932742 Sn\n0.097850 0.333289 0.160808 Sn\n0.597850 0.166711 0.839192 Sn\n0.969795 0.030205 0.530205 Sn\n0.329756 0.079756 0.375000 Sn\n0.502432 0.796291 0.044027 Sn\n0.410808 0.083289 0.652150 Sn\n0.583289 0.847850 0.589192 Sn\n0.432742 0.125605 0.239154 Sn\n0.989154 0.624395 0.682742 Sn\n0.317258 0.489154 0.875605 Sn\n0.296291 0.455973 0.497568 Sn\n0.324401 0.824401 0.675599 Sn\n0.124395 0.817258 0.010846 Sn\n0.794027 0.953709 0.752432 Sn\n0.333289 0.160808 0.097850 Sn\n0.067258 0.874395 0.739154 Sn\n0.625000 0.829756 0.420244 Sn\n0.817258 0.010846 0.124395 Sn\n0.205973 0.453709 0.747568 Sn\n",
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"formula_full": "K24 Sn100",
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"updated_at": "2021-11-28T01:36:41.099000Z",
"spacegroup": 212
},
{
"id": "mp-706455",
"created_at": "2022-09-04T14:45:38.297111Z",
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0.608101 N\n0.711084 0.864740 0.891899 N\n0.788916 0.364740 0.608101 N\n0.288916 0.135260 0.891899 N\n0.635260 0.788916 0.391899 N\n0.864740 0.288916 0.108101 N\n0.364740 0.211084 0.391899 N\n0.135260 0.711084 0.108101 N\n0.147902 0.730072 0.713341 N\n0.647902 0.769928 0.786659 N\n0.852098 0.269928 0.713341 N\n0.352098 0.230072 0.786659 N\n0.730072 0.852098 0.286659 N\n0.769928 0.352098 0.213341 N\n0.269928 0.147902 0.286659 N\n0.230072 0.647902 0.213341 N\n0.071731 0.770096 0.843366 N\n0.571731 0.729904 0.656634 N\n0.928269 0.229904 0.843366 N\n0.428269 0.270096 0.656634 N\n0.770096 0.928269 0.156634 N\n0.729904 0.428269 0.343366 N\n0.229904 0.071731 0.156634 N\n0.270096 0.571731 0.343366 N\n0.067228 0.607048 0.861411 N\n0.567228 0.892952 0.638589 N\n0.932772 0.392952 0.861411 N\n0.432772 0.107048 0.638589 N\n0.607048 0.932772 0.138589 N\n0.892952 0.432772 0.361411 N\n0.392952 0.067228 0.138589 N\n0.107048 0.567228 0.361411 N\n0.149195 0.555717 0.732785 N\n0.649195 0.944283 0.767215 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Cl\n0.885320 0.991811 0.413507 Cl\n0.491811 0.385320 0.913507 Cl\n0.008189 0.885320 0.586493 Cl\n0.508189 0.614680 0.913507 Cl\n0.991811 0.114680 0.586493 Cl\n",
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{
"id": "mp-1206980",
"created_at": "2022-09-04T14:48:18.515724Z",
"structure_string": "La2 Sb3 Au1\n1.0\n10.439884 0.000000 0.000000\n0.000000 10.439884 0.000000\n0.000000 0.000000 41.974057\nLa Sb Au\n2 3 1\ndirect\n0.500000 0.500000 0.243698 La\n0.500000 0.500000 0.756302 La\n0.500000 0.500000 0.691625 Sb\n0.500000 0.500000 0.308375 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n",
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{
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{
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"nsites": 380,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9168823035689219,
"density_atomic": 0.08397318647213704,
"volume": 4525.254024105504,
"volume_molar": 7.171504396820995,
"formula_full": "Si44 H252 C84",
"formula_reduced": "Si11(H3C)21",
"formula_anonymous": "A11B21C63",
"energy": -1937.94044367,
"energy_per_atom": -5.099843272815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1937.94044367,
"band_gap": 3.4006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.943000Z",
"spacegroup": 14
},
{
"id": "mp-1214812",
"created_at": "2022-09-04T14:42:02.475946Z",
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