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{
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{
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"structure_string": "Ge3 Te6 As2\n1.0\n20.479641 -2.089788 0.000000\n20.479641 2.089788 0.000000\n20.266394 0.000000 3.613332\nGe Te As\n3 6 2\ndirect\n0.000000 0.000000 0.000000 Ge\n0.274749 0.274749 0.274749 Ge\n0.725251 0.725251 0.725251 Ge\n0.086049 0.086049 0.086049 Te\n0.913951 0.913951 0.913951 Te\n0.191842 0.191842 0.191842 Te\n0.808158 0.808158 0.808158 Te\n0.361945 0.361945 0.361945 Te\n0.638055 0.638055 0.638055 Te\n0.450399 0.450399 0.450399 As\n0.549601 0.549601 0.549601 As\n",
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{
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{
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{
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"created_at": "2022-09-04T14:40:58.190435Z",
"structure_string": "La8 Te16\n1.0\n9.144266 0.000000 0.000000\n0.000000 9.144266 0.000000\n0.000000 0.000000 9.293205\nLa Te\n8 16\ndirect\n0.256359 0.756359 0.273941 La\n0.000000 0.500000 0.726986 La\n0.000000 0.000000 0.725947 La\n0.500000 0.000000 0.726986 La\n0.243641 0.256359 0.273941 La\n0.743641 0.243641 0.273941 La\n0.500000 0.500000 0.725947 La\n0.756359 0.743641 0.273941 La\n0.513163 0.751540 0.000216 Te\n0.248460 0.513163 0.000216 Te\n0.749928 0.750072 0.633780 Te\n0.500000 0.500000 0.366402 Te\n0.750072 0.250072 0.633780 Te\n0.748460 0.986837 0.000216 Te\n0.500000 0.000000 0.366772 Te\n0.000000 0.500000 0.366772 Te\n0.251540 0.013163 0.000216 Te\n0.751540 0.486837 0.000216 Te\n0.000000 0.000000 0.366402 Te\n0.013163 0.748460 0.000216 Te\n0.986837 0.251540 0.000216 Te\n0.486837 0.248460 0.000216 Te\n0.250072 0.249928 0.633780 Te\n0.249928 0.749928 0.633780 Te\n",
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{
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"formula_full": "Dy1 Np3",
"formula_reduced": "DyNp3",
"formula_anonymous": "AB3",
"energy": -40.6764693,
"energy_per_atom": -10.169117325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.6764693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.3426775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.784000Z",
"spacegroup": 139
},
{
"id": "mp-1075111",
"created_at": "2022-09-04T14:40:58.594395Z",
"structure_string": "Mg6 Si8\n1.0\n5.957500 -0.031864 -0.967051\n-3.935516 6.196862 -2.874572\n0.225712 -0.358349 6.870349\nMg Si\n6 8\ndirect\n0.795643 0.523219 0.541572 Mg\n0.179672 0.608414 0.930508 Mg\n0.728883 0.060932 0.277163 Mg\n0.812396 0.971798 0.785181 Mg\n0.418954 0.419728 0.118530 Mg\n0.231231 0.063628 0.228707 Mg\n0.942642 0.793276 0.377376 Si\n0.347982 0.791128 0.404471 Si\n0.172508 0.211932 0.646236 Si\n0.618077 0.279908 0.752500 Si\n0.704740 0.678090 0.952951 Si\n0.936178 0.390692 0.153760 Si\n0.292008 0.503449 0.530314 Si\n0.319057 0.950448 0.800963 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.494444330324518,
"density_atomic": 0.056760750828700676,
"volume": 246.6493095246548,
"volume_molar": 10.609691859387715,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.222516940000006,
"energy_per_atom": -3.587322638571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.79051694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.484000Z",
"spacegroup": 1
}
]
}