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{
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{
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{
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{
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{
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"structure_string": "Li2 In2 P4 O14\n1.0\n8.612938 0.000000 0.000000\n0.000000 4.992702 0.000000\n0.000000 2.345068 6.753637\nLi In P O\n2 2 4 14\ndirect\n0.391209 0.809110 0.668254 Li\n0.891209 0.190890 0.331746 Li\n0.248376 0.214317 0.268135 In\n0.748376 0.785683 0.731865 In\n0.067038 0.600297 0.531096 P\n0.567038 0.399703 0.468904 P\n0.460815 0.789251 0.079254 P\n0.960815 0.210749 0.920746 P\n0.210755 0.793257 0.495947 O\n0.710755 0.206743 0.504053 O\n0.414176 0.232187 0.496205 O\n0.914176 0.767813 0.503795 O\n0.083395 0.411144 0.762465 O\n0.583395 0.588856 0.237535 O\n0.931818 0.946001 0.865603 O\n0.431818 0.053999 0.134397 O\n0.543552 0.857734 0.878991 O\n0.043552 0.142266 0.121009 O\n0.812005 0.377292 0.923546 O\n0.312005 0.622708 0.076454 O\n0.566561 0.601637 0.590665 O\n0.066561 0.398363 0.409335 O\n",
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{
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{
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.846000Z",
"spacegroup": 38
},
{
"id": "mp-849221",
"created_at": "2022-09-04T14:42:47.470772Z",
"structure_string": "Li4 Mn8 P4 O24\n1.0\n5.182524 0.000000 0.000000\n0.000000 7.777736 0.000000\n0.000000 0.000000 11.841152\nLi Mn P O\n4 8 4 24\ndirect\n0.250000 0.016040 0.060462 Li\n0.750000 0.516040 0.439538 Li\n0.250000 0.483960 0.560462 Li\n0.750000 0.983960 0.939538 Li\n0.750000 0.289756 0.075156 Mn\n0.750000 0.687549 0.090044 Mn\n0.250000 0.187549 0.409956 Mn\n0.250000 0.789756 0.424844 Mn\n0.750000 0.210244 0.575156 Mn\n0.750000 0.812451 0.590044 Mn\n0.250000 0.312451 0.909956 Mn\n0.250000 0.710244 0.924844 Mn\n0.250000 0.470409 0.204739 P\n0.750000 0.970409 0.295261 P\n0.250000 0.029591 0.704739 P\n0.750000 0.529591 0.795261 P\n0.499399 0.820325 0.015176 O\n0.000601 0.820325 0.015176 O\n0.003679 0.486334 0.124145 O\n0.496321 0.486334 0.124145 O\n0.750000 0.115001 0.210066 O\n0.250000 0.287647 0.250046 O\n0.750000 0.787647 0.249954 O\n0.250000 0.615001 0.289934 O\n0.503679 0.986334 0.375855 O\n0.996321 0.986334 0.375855 O\n0.999399 0.320325 0.484824 O\n0.500601 0.320325 0.484824 O\n0.499399 0.679675 0.515176 O\n0.000601 0.679675 0.515176 O\n0.003679 0.013666 0.624145 O\n0.496321 0.013666 0.624145 O\n0.750000 0.384999 0.710066 O\n0.250000 0.212353 0.750046 O\n0.750000 0.712353 0.749954 O\n0.250000 0.884999 0.789934 O\n0.503679 0.513666 0.875855 O\n0.996321 0.513666 0.875855 O\n0.999399 0.179675 0.984824 O\n0.500601 0.179675 0.984824 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3925917761783757,
"density_atomic": 0.08380530588377522,
"volume": 477.2967484358772,
"volume_molar": 7.1858705084279055,
"formula_full": "Li4 Mn8 P4 O24",
"formula_reduced": "LiMn2PO6",
"formula_anonymous": "ABC2D6",
"energy": -312.76132106,
"energy_per_atom": -7.8190330265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.92932106,
"band_gap": 0.6399000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0031576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.088000Z",
"spacegroup": 62
}
]
}