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{
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{
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{
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"structure_string": "Ba1 Mg6 Bi1 O8\n1.0\n9.439169 -0.000000 0.000000\n-0.000000 4.798153 0.000000\n-0.000000 0.000000 4.798153\nBa Mg Bi O\n1 6 1 8\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249094 -0.000000 0.500000 Mg\n0.750906 0.000000 0.500000 Mg\n0.249094 0.500000 -0.000000 Mg\n0.750906 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Bi\n0.260652 0.000000 -0.000000 O\n0.739348 -0.000000 0.000000 O\n0.253596 0.500000 0.500000 O\n0.746404 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"created_at": "2022-09-04T14:46:07.832624Z",
"structure_string": "Li24 Mn4 O16\n1.0\n6.703711 -0.000010 4.727722\n-0.000006 6.703669 4.727716\n0.000005 -6.703677 4.727729\nLi Mn O\n24 4 16\ndirect\n0.250010 0.356472 0.106459 Li\n0.250015 0.856470 0.606455 Li\n0.250004 0.106468 0.856467 Li\n0.250002 0.606472 0.356464 Li\n0.750009 0.143535 0.393530 Li\n0.750002 0.643538 0.893534 Li\n0.750013 0.393538 0.643520 Li\n0.750015 0.893535 0.143522 Li\n0.034431 0.624995 0.090562 Li\n0.034435 0.124989 0.590552 Li\n0.034445 0.840589 0.874998 Li\n0.034441 0.340587 0.374992 Li\n0.465595 0.409419 0.874978 Li\n0.465599 0.909409 0.374971 Li\n0.465589 0.624991 0.659403 Li\n0.465585 0.124984 0.159400 Li\n0.534432 0.874989 0.840558 Li\n0.534436 0.374996 0.340560 Li\n0.534436 0.090560 0.624984 Li\n0.534431 0.590571 0.124991 Li\n0.965575 0.659431 0.625000 Li\n0.965579 0.159433 0.125007 Li\n0.965582 0.874993 0.409410 Li\n0.965578 0.374999 0.909420 Li\n0.250010 0.875011 0.125004 Mn\n0.750013 0.625010 0.374996 Mn\n0.250008 0.375003 0.624993 Mn\n0.750010 0.125012 0.875005 Mn\n0.016121 0.603322 0.353336 O\n0.016105 0.103322 0.853328 O\n0.250003 0.119447 0.103321 O\n0.249995 0.619429 0.603321 O\n0.250014 0.353317 0.869409 O\n0.250007 0.853325 0.369433 O\n0.483902 0.369424 0.119413 O\n0.483886 0.869448 0.619430 O\n0.516107 0.130576 0.380565 O\n0.516122 0.630554 0.880549 O\n0.749989 0.380567 0.396670 O\n0.749996 0.880585 0.896670 O\n0.750011 0.146672 0.630572 O\n0.750018 0.646665 0.130547 O\n0.983894 0.896673 0.146670 O\n0.983909 0.396674 0.646678 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.5101222950289057,
"density_atomic": 0.10354820297034828,
"volume": 424.92287396430913,
"volume_molar": 5.8157849071745655,
"formula_full": "Li24 Mn4 O16",
"formula_reduced": "Li6MnO4",
"formula_anonymous": "AB4C6",
"energy": -251.8651797,
"energy_per_atom": -5.724208629545455,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.2011797,
"band_gap": 2.6186,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.838000Z",
"spacegroup": 137
},
{
"id": "mp-510607",
"created_at": "2022-09-04T14:43:52.180558Z",
"structure_string": "Sr4 Cr4 O16\n1.0\n7.503895 0.000000 0.000000\n0.000000 6.841669 0.000000\n0.000000 5.195125 7.014956\nSr Cr O\n4 4 16\ndirect\n0.343998 0.326111 0.774201 Sr\n0.843998 0.673889 0.725799 Sr\n0.656002 0.673889 0.225799 Sr\n0.156002 0.326111 0.274201 Sr\n0.337155 0.812537 0.803308 Cr\n0.837155 0.187463 0.696692 Cr\n0.662845 0.187463 0.196692 Cr\n0.162845 0.812537 0.303308 Cr\n0.285108 0.094078 0.620060 O\n0.785108 0.905922 0.879940 O\n0.714892 0.905922 0.379940 O\n0.214892 0.094078 0.120060 O\n0.496499 0.694826 0.747203 O\n0.996499 0.305174 0.752797 O\n0.503501 0.305174 0.252797 O\n0.003501 0.694826 0.247203 O\n0.401480 0.833989 0.974606 O\n0.901480 0.166011 0.525394 O\n0.598520 0.166011 0.025394 O\n0.098520 0.833989 0.474606 O\n0.161787 0.624652 0.881158 O\n0.661787 0.375348 0.618842 O\n0.838213 0.375348 0.118842 O\n0.338213 0.624652 0.381158 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-Sr",
"density": 3.755280011921196,
"density_atomic": 0.06664038274286785,
"volume": 360.1419891690011,
"volume_molar": 9.036773968175499,
"formula_full": "Sr4 Cr4 O16",
"formula_reduced": "SrCrO4",
"formula_anonymous": "ABC4",
"energy": -183.32082213,
"energy_per_atom": -7.63836758875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.33282213,
"band_gap": 2.6186000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0006396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.073000Z",
"spacegroup": 14
},
{
"id": "mp-1264854",
"created_at": "2022-09-04T14:45:05.939922Z",
"structure_string": "Mg6 Si8 Bi4 O28\n1.0\n4.198239 8.717607 0.000000\n-4.198239 8.717607 0.000000\n0.000000 6.070006 8.430980\nMg Si Bi O\n6 8 4 28\ndirect\n0.067734 0.298801 0.075358 Mg\n0.701199 0.932266 0.424642 Mg\n0.298801 0.067734 0.575358 Mg\n0.388206 0.611794 0.750000 Mg\n0.932266 0.701199 0.924642 Mg\n0.611794 0.388206 0.250000 Mg\n0.515632 0.089921 0.718930 Si\n0.089921 0.515632 0.218930 Si\n0.491714 0.263938 0.117737 Si\n0.263938 0.491714 0.617737 Si\n0.910079 0.484368 0.781070 Si\n0.508286 0.736062 0.882263 Si\n0.736062 0.508286 0.382263 Si\n0.484368 0.910079 0.281070 Si\n0.775354 0.224646 0.750000 Bi\n0.224646 0.775354 0.250000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.810449 0.341767 0.314976 O\n0.934605 0.886221 0.408148 O\n0.507923 0.598073 0.063031 O\n0.886221 0.934605 0.908148 O\n0.286802 0.934906 0.313088 O\n0.079383 0.509388 0.622904 O\n0.598073 0.507923 0.563031 O\n0.065094 0.713198 0.186912 O\n0.920617 0.490612 0.377096 O\n0.649730 0.707182 0.244181 O\n0.065395 0.113779 0.591852 O\n0.713198 0.065094 0.686912 O\n0.490612 0.920617 0.877096 O\n0.341767 0.810449 0.814976 O\n0.707182 0.649730 0.744181 O\n0.934906 0.286802 0.813088 O\n0.915484 0.502974 0.925790 O\n0.350270 0.292818 0.755819 O\n0.497026 0.084516 0.574210 O\n0.292818 0.350270 0.255819 O\n0.509388 0.079383 0.122904 O\n0.113779 0.065395 0.091852 O\n0.502974 0.915484 0.425790 O\n0.492077 0.401927 0.936969 O\n0.084516 0.497026 0.074210 O\n0.401927 0.492077 0.436969 O\n0.658233 0.189551 0.185024 O\n0.189551 0.658233 0.685024 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
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"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Si",
"density": 4.451660683436566,
"density_atomic": 0.07453930371143956,
"volume": 617.1240903735511,
"volume_molar": 8.079148127427143,
"formula_full": "Mg6 Si8 Bi4 O28",
"formula_reduced": "Mg3Si4(BiO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -332.83615144,
"energy_per_atom": -7.235568509565217,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -313.60015144,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.824000Z",
"spacegroup": 15
}
]
}