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{
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{
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"structure_string": "Ti34 N12 O48\n1.0\n7.643430 0.000000 0.000000\n3.822016 10.035736 0.000000\n1.910461 0.004973 14.523993\nTi N O\n34 12 48\ndirect\n0.929322 0.070185 0.423987 Ti\n0.088575 0.056841 0.759330 Ti\n0.272402 0.425672 0.761714 Ti\n0.592723 0.750016 0.130475 Ti\n0.258959 0.076125 0.093456 Ti\n0.239115 0.249649 0.536104 Ti\n0.567832 0.576195 0.906569 Ti\n0.407277 0.249984 0.869525 Ti\n0.432168 0.423805 0.093431 Ti\n0.911425 0.943159 0.240670 Ti\n0.760885 0.750351 0.463896 Ti\n0.607975 0.427881 0.425101 Ti\n0.727598 0.574328 0.238286 Ti\n0.781563 0.442901 0.759300 Ti\n0.429543 0.072169 0.425112 Ti\n0.596785 0.074498 0.761698 Ti\n0.575023 0.250047 0.199946 Ti\n0.891336 0.570215 0.576040 Ti\n0.055134 0.576186 0.906556 Ti\n0.944866 0.423814 0.093444 Ti\n0.742923 0.250385 0.536082 Ti\n0.092092 0.749986 0.130469 Ti\n0.229511 0.923832 0.906537 Ti\n0.070678 0.929815 0.576013 Ti\n0.770489 0.076168 0.093463 Ti\n0.907908 0.250014 0.869531 Ti\n0.218437 0.557099 0.240700 Ti\n0.257077 0.749615 0.463918 Ti\n0.403215 0.925502 0.238302 Ti\n0.424977 0.749953 0.800054 Ti\n0.108664 0.429785 0.423960 Ti\n0.392025 0.572119 0.574899 Ti\n0.570457 0.927831 0.574888 Ti\n0.741041 0.923875 0.906544 Ti\n0.169632 0.249750 0.820847 N\n0.357065 0.249979 0.144905 N\n0.642935 0.750021 0.855095 N\n0.669774 0.250058 0.820981 N\n0.830368 0.750250 0.179153 N\n0.503290 0.250012 0.487099 N\n0.179494 0.749967 0.855056 N\n0.997217 0.750035 0.511114 N\n0.820506 0.250033 0.144944 N\n0.002783 0.249965 0.488886 N\n0.330226 0.749942 0.179019 N\n0.496710 0.749988 0.512901 N\n0.995151 0.049313 0.118065 O\n0.977843 0.108975 0.304334 O\n0.333506 0.064484 0.791863 O\n0.320857 0.119717 0.968105 O\n0.353367 0.435629 0.459291 O\n0.152783 0.122882 0.634107 O\n0.169323 0.066770 0.457782 O\n0.479561 0.564556 0.208128 O\n0.556911 0.619747 0.031923 O\n0.520439 0.435444 0.791872 O\n0.443089 0.380253 0.968077 O\n0.282572 0.382436 0.634770 O\n0.646633 0.564371 0.540709 O\n0.688161 0.440405 0.128026 O\n0.004849 0.950687 0.881935 O\n0.022157 0.891025 0.695666 O\n0.484376 0.118920 0.302141 O\n0.497665 0.059362 0.128230 O\n0.847218 0.877118 0.365893 O\n0.830677 0.933230 0.542218 O\n0.804026 0.548826 0.881642 O\n0.717428 0.617564 0.365230 O\n0.880080 0.608900 0.695670 O\n0.614517 0.381149 0.302101 O\n0.650008 0.117587 0.634743 O\n0.814883 0.119724 0.968101 O\n0.780131 0.377153 0.634018 O\n0.851858 0.433297 0.457727 O\n0.667006 0.064355 0.459304 O\n0.165020 0.935568 0.208181 O\n0.046946 0.619778 0.031916 O\n0.834980 0.064432 0.791819 O\n0.980911 0.564498 0.208177 O\n0.953054 0.380222 0.968084 O\n0.019089 0.435502 0.791823 O\n0.185117 0.880276 0.031899 O\n0.119920 0.391100 0.304330 O\n0.515624 0.881080 0.697859 O\n0.148142 0.566703 0.542273 O\n0.332994 0.935645 0.540696 O\n0.195974 0.451174 0.118358 O\n0.502335 0.940638 0.871770 O\n0.385483 0.618851 0.697899 O\n0.311839 0.559595 0.871974 O\n0.349992 0.882413 0.365257 O\n0.219869 0.622847 0.365982 O\n0.679143 0.880283 0.031895 O\n0.666494 0.935516 0.208137 O\n",
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"formula_full": "Ti34 N12 O48",
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{
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{
"id": "mp-861932",
"created_at": "2022-09-04T14:39:46.387834Z",
"structure_string": "Li1 Zn1 Au2\n1.0\n0.000000 3.156112 3.156112\n3.156112 0.000000 3.156112\n3.156112 3.156112 0.000000\nLi Zn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
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"created_at": "2022-09-04T14:39:34.244793Z",
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{
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"structure_string": "Li1 Ca2 Al1\n1.0\n0.000000 3.801174 3.801174\n3.801174 0.000000 3.801174\n3.801174 3.801174 0.000000\nLi Ca Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Al\n",
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{
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{
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{
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{
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{
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"total_magnetization": 29.0003672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.662000Z",
"spacegroup": 12
},
{
"id": "mp-16857",
"created_at": "2022-09-04T14:39:35.078787Z",
"structure_string": "La3 Mn9 Ni6\n1.0\n4.563376 -7.904000 0.000000\n4.563376 7.904000 0.000000\n0.000000 0.000000 4.161008\nLa Mn Ni\n3 9 6\ndirect\n0.666667 0.333333 0.500000 La\n0.333333 0.666667 0.500000 La\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.695723 0.000000 0.500000 Mn\n0.695723 0.695723 0.500000 Mn\n0.000000 0.304277 0.500000 Mn\n0.000000 0.695723 0.500000 Mn\n0.304277 0.000000 0.500000 Mn\n0.304277 0.304277 0.500000 Mn\n0.820134 0.179866 0.000000 Ni\n0.179866 0.820134 0.000000 Ni\n0.640269 0.820134 0.000000 Ni\n0.359731 0.179866 0.000000 Ni\n0.179866 0.359731 0.000000 Ni\n0.820134 0.640269 0.000000 Ni\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Mn",
"Ni"
],
"chemical_system": "La-Mn-Ni",
"density": 6.988765480064214,
"density_atomic": 0.05996678602993961,
"volume": 300.16616183187045,
"volume_molar": 10.042460433002574,
"formula_full": "La3 Mn9 Ni6",
"formula_reduced": "LaMn3Ni2",
"formula_anonymous": "AB2C3",
"energy": -132.28013808,
"energy_per_atom": -7.34889656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.28013808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.6265315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.228000Z",
"spacegroup": 191
}
]
}