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{
"id": "mp-1224037",
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{
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{
"id": "mp-1204959",
"created_at": "2022-09-04T14:39:15.795075Z",
"structure_string": "Se8 N4 O24\n1.0\n6.171414 0.000000 0.000000\n0.000000 6.417135 0.000000\n0.000000 0.000000 19.611238\nSe N O\n8 4 24\ndirect\n0.977194 0.464499 0.680105 Se\n0.022806 0.964499 0.819895 Se\n0.522806 0.535501 0.180105 Se\n0.477194 0.035501 0.319895 Se\n0.038258 0.456976 0.988603 Se\n0.961742 0.956976 0.511397 Se\n0.461742 0.543024 0.488603 Se\n0.538258 0.043024 0.011397 Se\n0.472186 0.969168 0.671033 N\n0.527814 0.469168 0.828967 N\n0.027814 0.030832 0.171033 N\n0.972186 0.530832 0.328967 N\n0.792631 0.291266 0.697264 O\n0.207369 0.791266 0.802736 O\n0.707369 0.708734 0.197264 O\n0.292631 0.208734 0.302736 O\n0.914731 0.711041 0.677767 O\n0.085269 0.211041 0.822233 O\n0.585269 0.288959 0.177767 O\n0.414731 0.788959 0.322233 O\n0.223395 0.388917 0.662626 O\n0.776605 0.888917 0.837374 O\n0.276605 0.611083 0.162626 O\n0.723395 0.111083 0.337374 O\n0.986868 0.434815 0.074394 O\n0.013132 0.934815 0.425606 O\n0.513132 0.565185 0.574394 O\n0.486868 0.065185 0.925606 O\n0.896533 0.696911 0.520384 O\n0.103467 0.196911 0.979616 O\n0.603467 0.303089 0.020384 O\n0.396533 0.803089 0.479616 O\n0.247006 0.613633 0.971957 O\n0.752994 0.113633 0.528043 O\n0.252994 0.386367 0.471957 O\n0.747006 0.886367 0.028043 O\n",
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{
"id": "mp-1030618",
"created_at": "2022-09-04T14:48:30.678751Z",
"structure_string": "Mg3 Zr1 O4\n1.0\n4.448838 0.000000 0.000000\n0.000000 4.448838 0.000000\n0.000000 0.000000 4.448838\nMg Zr O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
"id": "mp-1203697",
"created_at": "2022-09-04T14:39:15.802188Z",
"structure_string": "Cu4 As28 P4 S28 Cl4\n1.0\n13.713168 0.000000 0.000000\n0.000000 9.694321 0.000000\n0.000000 1.523660 13.980643\nCu As P S Cl\n4 28 4 28 4\ndirect\n0.669574 0.626521 0.289491 Cu\n0.169574 0.373479 0.210509 Cu\n0.330426 0.373479 0.710509 Cu\n0.830426 0.626521 0.789491 Cu\n0.438563 0.075816 0.173028 As\n0.938563 0.924184 0.326972 As\n0.561437 0.924184 0.826972 As\n0.061437 0.075816 0.673028 As\n0.387590 0.024406 0.345525 As\n0.887590 0.975594 0.154475 As\n0.612410 0.975594 0.654475 As\n0.112410 0.024406 0.845525 As\n0.537112 0.168712 0.302242 As\n0.037112 0.831288 0.197758 As\n0.462888 0.831288 0.697758 As\n0.962888 0.168712 0.802242 As\n0.611057 0.598162 0.009604 As\n0.111057 0.401838 0.490396 As\n0.388943 0.401838 0.990396 As\n0.888943 0.598162 0.509604 As\n0.669695 0.384852 0.925394 As\n0.169695 0.615148 0.574606 As\n0.330305 0.615148 0.074606 As\n0.830305 0.384852 0.425394 As\n0.748944 0.360207 0.164628 As\n0.248944 0.639793 0.335372 As\n0.251056 0.639793 0.835372 As\n0.751056 0.360207 0.664628 As\n0.857995 0.533779 0.056957 As\n0.357995 0.466221 0.443043 As\n0.142005 0.466221 0.943043 As\n0.642005 0.533779 0.556957 As\n0.584222 0.823104 0.290623 P\n0.084222 0.176896 0.209377 P\n0.415778 0.176896 0.709377 P\n0.915778 0.823104 0.790623 P\n0.524869 0.880761 0.154890 S\n0.024869 0.119239 0.345110 S\n0.475131 0.119239 0.845110 S\n0.975131 0.880761 0.654890 S\n0.461978 0.815927 0.382281 S\n0.961978 0.184073 0.117719 S\n0.538022 0.184073 0.617719 S\n0.038022 0.815927 0.882281 S\n0.654755 0.003879 0.324701 S\n0.154755 0.996121 0.175299 S\n0.345245 0.996121 0.675299 S\n0.845245 0.003879 0.824701 S\n0.612837 0.495820 0.165046 S\n0.112837 0.504180 0.334954 S\n0.387163 0.504180 0.834954 S\n0.887163 0.495820 0.665046 S\n0.753044 0.709779 0.019550 S\n0.253044 0.290221 0.480450 S\n0.246956 0.290221 0.980450 S\n0.746956 0.709779 0.519550 S\n0.832370 0.442192 0.913500 S\n0.332370 0.557808 0.586500 S\n0.167630 0.557808 0.086500 S\n0.667630 0.442192 0.413500 S\n0.691819 0.228083 0.054328 S\n0.191819 0.771917 0.445672 S\n0.308181 0.771917 0.945672 S\n0.808181 0.228083 0.554328 S\n0.840733 0.648412 0.264182 Cl\n0.340733 0.351588 0.235818 Cl\n0.159267 0.351588 0.735818 Cl\n0.659267 0.648412 0.764182 Cl\n",
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{
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"structure_string": "Mo4 Ru4 N12\n1.0\n8.388581 0.042728 -0.339403\n-2.112033 5.152714 -0.236088\n-1.565475 -2.827266 7.209023\nMo Ru N\n4 4 12\ndirect\n0.979758 0.707276 0.647418 Mo\n0.020242 0.292724 0.352582 Mo\n0.615524 0.960368 0.160591 Mo\n0.384476 0.039632 0.839409 Mo\n0.688600 0.640704 0.340760 Ru\n0.311400 0.359296 0.659240 Ru\n0.698914 0.674685 0.782724 Ru\n0.301086 0.325315 0.217276 Ru\n0.732245 0.791922 0.597780 N\n0.267755 0.208078 0.402220 N\n0.810554 0.387306 0.369739 N\n0.189446 0.612694 0.630261 N\n0.928022 0.635168 0.840226 N\n0.071978 0.364832 0.159774 N\n0.530919 0.804134 0.884499 N\n0.469081 0.195866 0.115501 N\n0.837720 0.889565 0.246489 N\n0.162280 0.110435 0.753511 N\n0.533489 0.294236 0.764362 N\n0.466511 0.705764 0.235638 N\n",
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{
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{
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"energy_uncorrected": -1330.4076205,
"band_gap": 2.3067,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.554000Z",
"spacegroup": 138
},
{
"id": "mp-1030903",
"created_at": "2022-09-04T14:39:18.703006Z",
"structure_string": "Li1 Mg6 Si1 O8\n1.0\n8.550164 -0.000000 0.000000\n-0.000000 4.211168 0.000000\n0.000000 0.000000 4.211168\nLi Mg Si O\n1 6 1 8\ndirect\n-0.000000 0.000000 -0.000000 Li\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246164 -0.000000 0.500000 Mg\n0.753836 0.000000 0.500000 Mg\n0.246164 0.500000 -0.000000 Mg\n0.753836 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 Si\n0.256922 0.000000 0.000000 O\n0.743078 -0.000000 -0.000000 O\n0.237724 0.500000 0.500000 O\n0.762276 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Si",
"O"
],
"chemical_system": "Li-Mg-O-Si",
"density": 3.3823575391328755,
"density_atomic": 0.10552136554000247,
"volume": 151.62806051760677,
"volume_molar": 5.707034522517665,
"formula_full": "Li1 Mg6 Si1 O8",
"formula_reduced": "LiMg6SiO8",
"formula_anonymous": "ABC6D8",
"energy": -100.77040653,
"energy_per_atom": -6.298150408125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.27440653,
"band_gap": 1.3845999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.75e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.943000Z",
"spacegroup": 123
}
]
}