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{
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{
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{
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{
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"structure_string": "Ce3 Y1 In4 Au8\n1.0\n16.005302 -2.541657 0.000000\n16.005302 2.541657 0.000000\n15.601684 0.000000 4.383738\nCe Y In Au\n3 1 4 8\ndirect\n0.250340 0.250340 0.250340 Ce\n0.500000 0.500000 0.500000 Ce\n0.749660 0.749660 0.749660 Ce\n0.000000 0.000000 0.000000 Y\n0.875491 0.875491 0.875491 In\n0.124509 0.124509 0.124509 In\n0.375082 0.375082 0.375082 In\n0.624918 0.624918 0.624918 In\n0.186303 0.186303 0.186303 Au\n0.435751 0.435751 0.435751 Au\n0.684639 0.684639 0.684639 Au\n0.936665 0.936665 0.936665 Au\n0.813697 0.813697 0.813697 Au\n0.063335 0.063335 0.063335 Au\n0.315361 0.315361 0.315361 Au\n0.564249 0.564249 0.564249 Au\n",
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{
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{
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"total_magnetization": 2.9999659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.017000Z",
"spacegroup": 71
},
{
"id": "mp-18559",
"created_at": "2022-09-04T14:41:30.183437Z",
"structure_string": "La6 Si6 N6 O12\n1.0\n3.715710 -6.435798 0.000000\n3.715710 6.435798 0.000000\n0.000000 0.000000 9.749937\nLa Si N O\n6 6 6 12\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.500000 La\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.500000 La\n0.333333 0.666667 0.000000 La\n0.000000 0.449463 0.750000 Si\n0.550537 0.550537 0.750000 Si\n0.449463 0.000000 0.750000 Si\n0.449463 0.449463 0.250000 Si\n0.550537 0.000000 0.250000 Si\n0.000000 0.550537 0.250000 Si\n0.000000 0.888866 0.750000 N\n0.111134 0.111134 0.750000 N\n0.888866 0.000000 0.750000 N\n0.888866 0.888866 0.250000 N\n0.111134 0.000000 0.250000 N\n0.000000 0.111134 0.250000 N\n0.354481 0.000000 0.595720 O\n0.000000 0.645519 0.404280 O\n0.000000 0.354481 0.595720 O\n0.645519 0.645519 0.595720 O\n0.000000 0.354481 0.904280 O\n0.645519 0.645519 0.904280 O\n0.000000 0.645519 0.095720 O\n0.645519 0.000000 0.404280 O\n0.354481 0.354481 0.404280 O\n0.354481 0.354481 0.095720 O\n0.645519 0.000000 0.095720 O\n0.354481 0.000000 0.904280 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"La",
"Si",
"N",
"O"
],
"chemical_system": "La-N-O-Si",
"density": 4.550894135266549,
"density_atomic": 0.06433469314281266,
"volume": 466.31138712987763,
"volume_molar": 9.36064270428992,
"formula_full": "La6 Si6 N6 O12",
"formula_reduced": "LaSiNO2",
"formula_anonymous": "ABCD2",
"energy": -228.57995756,
"energy_per_atom": -7.619331918666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.16995756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0987821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.682000Z",
"spacegroup": 193
}
]
}