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{
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{
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{
"id": "mp-1228618",
"created_at": "2022-09-04T14:43:43.530062Z",
"structure_string": "Ba3 Mn4 Pt1 O12\n1.0\n5.974362 0.000000 0.000000\n0.000000 5.153796 0.000000\n0.000000 0.062492 10.291028\nBa Mn Pt O\n3 4 1 12\ndirect\n0.000000 0.232843 0.170239 Ba\n0.500000 0.193532 0.662920 Ba\n0.500000 0.739915 0.334005 Ba\n0.500000 0.630018 0.002881 Mn\n0.000000 0.602539 0.496036 Mn\n0.500000 0.109809 0.007830 Mn\n0.000000 0.093589 0.492335 Mn\n0.000000 0.387534 0.835232 Pt\n0.292495 0.871928 0.084829 O\n0.781850 0.851963 0.557411 O\n0.000000 0.848924 0.348259 O\n0.500000 0.877681 0.866830 O\n0.707505 0.871928 0.084829 O\n0.218150 0.851963 0.557411 O\n0.214009 0.351126 0.430381 O\n0.710297 0.372442 0.925640 O\n0.500000 0.371479 0.142141 O\n0.000000 0.350415 0.644761 O\n0.785991 0.351126 0.430381 O\n0.289703 0.372442 0.925640 O\n",
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"formula_full": "Ba3 Mn4 Pt1 O12",
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},
{
"id": "mp-1094219",
"created_at": "2022-09-04T14:43:41.028699Z",
"structure_string": "Mg3 Sn3\n1.0\n1.667747 -2.888623 0.000000\n1.667747 2.888623 0.000000\n0.000000 0.000000 15.481375\nMg Sn\n3 3\ndirect\n0.000000 0.000000 0.165645 Mg\n0.333333 0.666667 0.324807 Mg\n0.000000 0.000000 0.841420 Mg\n0.333333 0.666667 0.001792 Sn\n0.000000 0.000000 0.489227 Sn\n0.333333 0.666667 0.677108 Sn\n",
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{
"id": "mp-1519455",
"created_at": "2022-09-04T14:43:43.675040Z",
"structure_string": "Ba4 Sr4 Pr4 Sb4 O24\n1.0\n8.605540 0.000000 0.000000\n0.000000 8.610120 0.000000\n0.000000 0.000000 8.619196\nBa Sr Pr Sb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.748970 0.747847 0.749492 Pr\n0.251030 0.252153 0.749492 Pr\n0.251030 0.747847 0.250508 Pr\n0.748970 0.252153 0.250508 Pr\n0.249566 0.253833 0.250804 Sb\n0.750434 0.746167 0.250804 Sb\n0.750434 0.253833 0.749196 Sb\n0.249566 0.746167 0.749196 Sb\n0.018601 0.225502 0.277957 O\n0.981399 0.774498 0.277957 O\n0.981399 0.225502 0.722043 O\n0.018601 0.774498 0.722043 O\n0.273782 0.021034 0.221459 O\n0.273782 0.978966 0.778541 O\n0.726218 0.978966 0.221459 O\n0.726218 0.021034 0.778541 O\n0.216549 0.285344 0.019758 O\n0.783451 0.285344 0.980242 O\n0.216549 0.714656 0.980242 O\n0.783451 0.714656 0.019758 O\n0.479282 0.288205 0.215156 O\n0.520718 0.711795 0.215156 O\n0.520718 0.288205 0.784844 O\n0.479282 0.711795 0.784844 O\n0.217847 0.481632 0.290590 O\n0.217847 0.518368 0.709410 O\n0.782153 0.518368 0.290590 O\n0.782153 0.481632 0.709410 O\n0.289519 0.219210 0.480095 O\n0.710481 0.219210 0.519905 O\n0.289519 0.780790 0.519905 O\n0.710481 0.780790 0.480095 O\n",
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"volume": 638.637018233996,
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"formula_full": "Ba4 Sr4 Pr4 Sb4 O24",
"formula_reduced": "BaSrPrSbO6",
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{
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"created_at": "2022-09-04T14:43:43.743602Z",
"structure_string": "Mg4 Ti2 Ir2 O12\n1.0\n5.327523 0.000000 0.000000\n0.000000 5.150979 0.000000\n0.000000 5.104868 7.523798\nMg Ti Ir O\n4 2 2 12\ndirect\n0.942407 0.239994 0.750070 Mg\n0.442407 0.760006 0.749930 Mg\n0.557593 0.239994 0.250070 Mg\n0.057593 0.760006 0.249930 Mg\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.435720 0.621246 0.248162 O\n0.189589 0.892012 0.930230 O\n0.183549 0.249023 0.566563 O\n0.683549 0.750977 0.933437 O\n0.689589 0.107988 0.569770 O\n0.935720 0.378754 0.251838 O\n0.064280 0.621246 0.748162 O\n0.310411 0.892012 0.430230 O\n0.316451 0.249023 0.066563 O\n0.810411 0.107988 0.069770 O\n0.816451 0.750977 0.433437 O\n0.564280 0.378754 0.751838 O\n",
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{
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"structure_string": "Ba6 Bi4 N8\n1.0\n8.646176 -1.343821 -0.501240\n-7.872019 10.059490 0.000000\n-0.530596 -0.415216 6.278155\nBa Bi N\n6 4 8\ndirect\n0.223597 0.005282 0.043581 Ba\n0.776403 0.781685 0.456419 Ba\n0.776403 0.994718 0.956419 Ba\n0.223597 0.218315 0.543581 Ba\n0.000000 0.605012 0.750000 Ba\n0.000000 0.394988 0.250000 Ba\n0.578659 0.179057 0.634222 Bi\n0.421341 0.600398 0.865778 Bi\n0.421341 0.820943 0.365778 Bi\n0.578659 0.399602 0.134222 Bi\n0.213971 0.007409 0.585902 N\n0.786029 0.793438 0.914098 N\n0.786029 0.992591 0.414098 N\n0.213971 0.206562 0.085902 N\n0.688151 0.322199 0.939147 N\n0.311849 0.634048 0.560853 N\n0.311849 0.677801 0.060853 N\n0.688151 0.365952 0.439147 N\n",
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{
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{
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{
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"structure_string": "Tb2 Co1 Ge6\n1.0\n4.069809 0.000000 0.000000\n0.000000 3.995671 0.000000\n0.000000 -1.997835 10.763470\nTb Co Ge\n2 1 6\ndirect\n0.500000 0.222358 0.444716 Tb\n0.500000 0.886819 0.773638 Tb\n0.000000 0.445208 0.890416 Co\n0.500000 0.499863 0.999726 Ge\n0.500000 0.616052 0.232103 Ge\n0.000000 0.000842 0.001685 Ge\n0.000000 0.117864 0.235728 Ge\n0.000000 0.338853 0.677705 Ge\n0.000000 0.765142 0.530283 Ge\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.43955306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.730000Z",
"spacegroup": 38
},
{
"id": "mp-1045982",
"created_at": "2022-09-04T14:43:49.293880Z",
"structure_string": "Mg2 Fe9 O13\n1.0\n1.490475 5.072216 0.000000\n-1.490475 5.072216 0.000000\n0.000000 2.569092 16.926088\nMg Fe O\n2 9 13\ndirect\n0.786768 0.786768 0.229393 Mg\n0.213232 0.213232 0.770607 Mg\n0.500000 0.500000 0.500000 Fe\n0.350935 0.350935 0.044228 Fe\n0.649065 0.649065 0.955772 Fe\n0.251726 0.251726 0.415472 Fe\n0.748274 0.748274 0.584528 Fe\n0.063956 0.063956 0.131995 Fe\n0.936044 0.936044 0.868005 Fe\n0.012027 0.012027 0.324548 Fe\n0.987973 0.987973 0.675452 Fe\n0.000000 0.000000 0.000000 O\n0.147303 0.147303 0.228826 O\n0.852697 0.852697 0.771174 O\n0.712343 0.712343 0.066388 O\n0.287657 0.287657 0.933612 O\n0.408756 0.408756 0.146459 O\n0.591244 0.591244 0.853541 O\n0.364116 0.364116 0.313117 O\n0.635884 0.635884 0.686883 O\n0.622605 0.622605 0.393137 O\n0.377395 0.377395 0.606863 O\n0.858823 0.858823 0.461769 O\n0.141177 0.141177 0.538231 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.926067855189797,
"density_atomic": 0.09377826983995727,
"volume": 255.9228277612563,
"volume_molar": 6.421680385314671,
"formula_full": "Mg2 Fe9 O13",
"formula_reduced": "Mg2Fe9O13",
"formula_anonymous": "A2B9C13",
"energy": -185.88676264,
"energy_per_atom": -7.745281776666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.65176264,
"band_gap": 0.4310999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0006832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.857000Z",
"spacegroup": 12
}
]
}