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{
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{
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{
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{
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"id": "mp-1094540",
"created_at": "2022-09-04T14:39:33.796941Z",
"structure_string": "Mg5 Sb1\n1.0\n2.852592 -4.940835 0.000000\n2.852592 4.940835 0.000000\n0.000000 0.000000 5.003436\nMg Sb\n5 1\ndirect\n0.000000 0.660973 0.000000 Mg\n0.660973 0.000000 0.000000 Mg\n0.339027 0.339027 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 2.8643499397320418,
"density_atomic": 0.042541509412232406,
"volume": 141.03871919210175,
"volume_molar": 14.155916993082505,
"formula_full": "Mg5 Sb1",
"formula_reduced": "Mg5Sb",
"formula_anonymous": "AB5",
"energy": -12.57336342,
"energy_per_atom": -2.09556057,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.38136342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.028000Z",
"spacegroup": 189
},
{
"id": "mp-569851",
"created_at": "2022-09-04T14:39:33.939174Z",
"structure_string": "Ho10 Si17\n1.0\n-3.339764 4.116318 9.565360\n3.339764 -4.116318 9.565360\n3.339764 4.116318 -9.565360\nHo Si\n10 17\ndirect\n0.052241 0.563846 0.015706 Ho\n0.352622 0.368847 0.520645 Ho\n0.151798 0.168022 0.520645 Ho\n0.451860 0.963466 0.015706 Ho\n0.647378 0.168022 0.016225 Ho\n0.947759 0.963466 0.511605 Ho\n0.848202 0.368847 0.016225 Ho\n0.548140 0.563846 0.511605 Ho\n0.244591 0.761066 0.005657 Ho\n0.755409 0.761066 0.516475 Ho\n0.895561 0.506197 0.610636 Si\n0.121523 0.088445 0.966921 Si\n0.800890 0.178765 0.377875 Si\n0.300575 0.897598 0.597023 Si\n0.399816 0.501860 0.102044 Si\n0.878477 0.845398 0.966921 Si\n0.104439 0.715075 0.610636 Si\n0.199110 0.576986 0.377875 Si\n0.699425 0.296447 0.597023 Si\n0.000000 0.431795 0.431795 Si\n0.715153 0.671842 0.956689 Si\n0.600184 0.702229 0.102044 Si\n0.000000 0.081086 0.081086 Si\n0.500000 0.388224 0.888224 Si\n0.284847 0.241536 0.956689 Si\n0.581836 0.039308 0.457471 Si\n0.418164 0.875635 0.457471 Si\n",
"nsites": 27,
"nelements": 2,
"elements": [
"Ho",
"Si"
],
"chemical_system": "Ho-Si",
"density": 6.713993228348551,
"density_atomic": 0.0513307672670273,
"volume": 526.0003198382668,
"volume_molar": 11.73202950322616,
"formula_full": "Ho10 Si17",
"formula_reduced": "Ho10Si17",
"formula_anonymous": "A10B17",
"energy": -154.68433396,
"energy_per_atom": -5.7290494059259265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.89133396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0191147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.597000Z",
"spacegroup": 44
}
]
}