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{
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{
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{
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{
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{
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{
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{
"id": "mp-1191521",
"created_at": "2022-09-04T14:44:24.088700Z",
"structure_string": "Pr6 Mn2 Ga2 S14\n1.0\n5.079523 -8.797991 0.000000\n5.079523 8.797991 0.000000\n0.000000 0.000000 6.069651\nPr Mn Ga S\n6 2 2 14\ndirect\n0.625345 0.859781 0.250896 Pr\n0.140219 0.765564 0.250896 Pr\n0.234436 0.374655 0.250896 Pr\n0.374655 0.140219 0.750896 Pr\n0.859781 0.234436 0.750896 Pr\n0.765564 0.625345 0.750896 Pr\n0.000000 0.000000 0.476111 Mn\n0.000000 0.000000 0.976111 Mn\n0.333333 0.666667 0.829188 Ga\n0.666667 0.333333 0.329188 Ga\n0.763113 0.910545 0.716462 S\n0.089455 0.852568 0.716462 S\n0.147432 0.236887 0.716462 S\n0.236887 0.089455 0.216462 S\n0.910545 0.147432 0.216462 S\n0.852568 0.763113 0.216462 S\n0.483212 0.580480 0.981856 S\n0.419520 0.902732 0.981856 S\n0.097268 0.516788 0.981856 S\n0.516788 0.419520 0.481856 S\n0.580480 0.097268 0.481856 S\n0.902732 0.483212 0.481856 S\n0.333333 0.666667 0.459020 S\n0.666667 0.333333 0.959020 S\n",
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{
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{
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{
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"structure_string": "Mg12 Si4 O24\n1.0\n4.802603 0.000000 0.000000\n0.000000 8.965904 0.000000\n0.000000 0.000000 10.464344\nMg Si O\n12 4 24\ndirect\n0.499517 0.750000 0.593879 Mg\n0.500483 0.250000 0.406121 Mg\n0.999517 0.250000 0.906121 Mg\n0.000483 0.750000 0.093879 Mg\n0.512186 0.570256 0.865836 Mg\n0.487814 0.429744 0.134164 Mg\n0.012186 0.429744 0.634164 Mg\n0.487814 0.070256 0.134164 Mg\n0.987814 0.570256 0.365836 Mg\n0.512186 0.929744 0.865836 Mg\n0.987814 0.929744 0.365836 Mg\n0.012186 0.070256 0.634164 Mg\n0.075821 0.750000 0.779870 Si\n0.924179 0.250000 0.220130 Si\n0.575821 0.250000 0.720130 Si\n0.424179 0.750000 0.279870 Si\n0.725774 0.105517 0.791863 O\n0.274226 0.894483 0.208137 O\n0.225774 0.894483 0.708137 O\n0.274226 0.605517 0.208137 O\n0.774226 0.105517 0.291863 O\n0.725774 0.394483 0.791863 O\n0.774226 0.394483 0.291863 O\n0.225774 0.605517 0.708137 O\n0.768233 0.584686 0.535826 O\n0.231767 0.415314 0.464174 O\n0.268233 0.415314 0.964174 O\n0.231767 0.084686 0.464174 O\n0.731767 0.584686 0.035826 O\n0.768233 0.915314 0.535826 O\n0.731767 0.915314 0.035826 O\n0.268233 0.084686 0.964174 O\n0.737423 0.750000 0.778584 O\n0.262577 0.250000 0.221416 O\n0.237423 0.250000 0.721416 O\n0.762577 0.750000 0.278584 O\n0.223265 0.750000 0.923758 O\n0.776735 0.250000 0.076242 O\n0.723265 0.250000 0.576242 O\n0.276735 0.750000 0.423758 O\n",
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"energy": -268.08601868,
"energy_per_atom": -6.702150467,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.59801868,
"band_gap": 0.0961000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9981151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.277000Z",
"spacegroup": 62
},
{
"id": "mp-767719",
"created_at": "2022-09-04T14:44:24.044000Z",
"structure_string": "Li4 Ti2 Mn3 Ni3 O16\n1.0\n5.869618 0.057491 -0.094242\n-2.885024 4.996352 0.000370\n-0.152119 -0.087126 9.466100\nLi Ti Mn Ni O\n4 2 3 3 16\ndirect\n0.321021 0.660514 0.894687 Li\n0.990001 0.995043 0.992632 Li\n0.004891 0.002448 0.496274 Li\n0.664681 0.332335 0.394586 Li\n0.343962 0.672051 0.497039 Ti\n0.663357 0.331684 0.994288 Ti\n0.174563 0.831869 0.215716 Mn\n0.174591 0.342712 0.215725 Mn\n0.345330 0.172678 0.717779 Mn\n0.659853 0.829958 0.213049 Ni\n0.830028 0.661404 0.714150 Ni\n0.830045 0.168697 0.714148 Ni\n0.187359 0.844433 0.595267 O\n0.038414 0.519147 0.332795 O\n0.313383 0.656778 0.106367 O\n0.015219 0.007540 0.307597 O\n0.010961 0.005637 0.804182 O\n0.187563 0.343003 0.595227 O\n0.467477 0.961061 0.342352 O\n0.467562 0.506534 0.342295 O\n0.326443 0.163250 0.102651 O\n0.679892 0.840121 0.595365 O\n0.502345 0.468870 0.844935 O\n0.502253 0.033401 0.844925 O\n0.659489 0.329616 0.613277 O\n0.844504 0.665274 0.091641 O\n0.950380 0.475122 0.837208 O\n0.844437 0.179120 0.091679 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O-Ti",
"density": 4.286246378730251,
"density_atomic": 0.10032814194844264,
"volume": 279.08420764324376,
"volume_molar": 6.002444222573864,
"formula_full": "Li4 Ti2 Mn3 Ni3 O16",
"formula_reduced": "Li4Ti2Mn3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -206.89160095,
"energy_per_atom": -7.388985748214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.27260095,
"band_gap": 0.0146999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0012747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.340000Z",
"spacegroup": 8
}
]
}