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{
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{
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"created_at": "2022-09-04T14:47:00.529409Z",
"structure_string": "Li4 Fe2 F8\n1.0\n4.872269 0.000000 0.000000\n0.000000 5.783649 0.000000\n0.000000 1.731595 5.585104\nLi Fe F\n4 2 8\ndirect\n0.730448 0.399045 0.436298 Li\n0.230448 0.100955 0.563702 Li\n0.769552 0.899045 0.436298 Li\n0.269552 0.600955 0.563702 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.820635 0.093820 0.647254 F\n0.756777 0.706988 0.159323 F\n0.320635 0.406180 0.352746 F\n0.256777 0.793012 0.840677 F\n0.743223 0.206988 0.159323 F\n0.679365 0.593820 0.647254 F\n0.243223 0.293012 0.840677 F\n0.179365 0.906180 0.352746 F\n",
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{
"id": "mp-754458",
"created_at": "2022-09-04T14:44:12.027129Z",
"structure_string": "Li3 Cu1 Ni2 O6\n1.0\n1.468321 6.193944 0.000000\n-1.468321 6.193944 0.000000\n0.000000 1.472318 5.687671\nLi Cu Ni O\n3 1 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.168387 0.168387 0.164076 Li\n0.831613 0.831613 0.835924 Li\n0.500000 0.500000 0.000000 Cu\n0.168077 0.168077 0.668133 Ni\n0.831923 0.831923 0.331867 Ni\n0.662471 0.662471 0.904553 O\n0.324801 0.324801 0.576510 O\n0.337529 0.337529 0.095447 O\n0.989240 0.989240 0.243607 O\n0.010760 0.010760 0.756393 O\n0.675199 0.675199 0.423490 O\n",
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],
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{
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"created_at": "2022-09-04T14:41:10.475861Z",
"structure_string": "B2 Cl2 O4 F8\n1.0\n4.458438 2.634276 0.000000\n-4.458438 2.634276 0.000000\n0.000000 1.607379 9.835187\nB Cl O F\n2 2 4 8\ndirect\n0.582301 0.446918 0.520084 B\n0.446918 0.582301 0.020084 B\n0.144867 0.673989 0.752861 Cl\n0.673989 0.144867 0.252861 Cl\n0.915582 0.380337 0.806139 O\n0.135636 0.918194 0.805377 O\n0.380337 0.915582 0.306139 O\n0.918194 0.135636 0.305377 O\n0.812250 0.691649 0.568760 F\n0.502722 0.638963 0.870604 F\n0.691649 0.812250 0.068760 F\n0.638963 0.502722 0.370604 F\n0.585876 0.182626 0.561046 F\n0.305325 0.422546 0.560559 F\n0.182626 0.585876 0.061046 F\n0.422546 0.305325 0.060559 F\n",
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{
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"created_at": "2022-09-04T14:40:17.698274Z",
"structure_string": "Fe6 O11 F1\n1.0\n3.252048 -9.920376 0.000000\n3.252048 9.920376 0.000000\n0.000000 0.000000 2.983701\nFe O F\n6 11 1\ndirect\n0.007720 0.992280 0.000000 Fe\n0.498815 0.501185 0.500000 Fe\n0.664281 0.335719 0.000000 Fe\n0.827746 0.172254 0.500000 Fe\n0.167595 0.832405 0.500000 Fe\n0.333843 0.666157 0.000000 Fe\n0.306850 0.307588 0.000000 O\n0.360058 0.023396 0.000000 O\n0.692412 0.693150 0.000000 O\n0.600498 0.399502 0.500000 O\n0.725293 0.274707 0.500000 O\n0.069522 0.930478 0.500000 O\n0.976604 0.639942 0.000000 O\n0.023854 0.358637 0.000000 O\n0.270033 0.729967 0.500000 O\n0.396944 0.603056 0.500000 O\n0.641363 0.976146 0.000000 O\n0.935351 0.064649 0.500000 F\n",
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{
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{
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{
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"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n-0.160750 5.281253 6.527385\n-0.343390 -5.324299 6.571808\n8.909265 0.064955 -0.131003\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.527070 0.757188 0.083581 Na\n0.027075 0.257187 0.083583 Na\n0.472924 0.242813 0.916416 Na\n0.972928 0.742812 0.916420 Na\n0.130287 0.878950 0.264099 Na\n0.630289 0.378943 0.264098 Na\n0.869710 0.121055 0.735901 Na\n0.369715 0.621051 0.735902 Na\n0.256637 0.477432 0.344635 Fe\n0.243363 0.022569 0.655362 Fe\n0.756634 0.977429 0.344612 Fe\n0.743366 0.522571 0.655387 Fe\n0.481881 0.759576 0.426829 P\n0.981900 0.259580 0.426834 P\n0.518100 0.240420 0.573166 P\n0.018119 0.740423 0.573171 P\n0.735637 0.022197 0.066597 C\n0.235636 0.522202 0.066595 C\n0.264364 0.977798 0.933405 C\n0.764362 0.477803 0.933404 C\n0.267875 0.944695 0.070213 O\n0.767873 0.444695 0.070213 O\n0.732127 0.055305 0.929787 O\n0.232125 0.555305 0.929787 O\n0.837587 0.897932 0.121170 O\n0.337587 0.397936 0.121171 O\n0.162413 0.102064 0.878830 O\n0.662414 0.602068 0.878831 O\n0.635186 0.107516 0.165994 O\n0.135185 0.607522 0.165994 O\n0.364815 0.892478 0.834006 O\n0.864814 0.392483 0.834006 O\n0.423441 0.632511 0.317305 O\n0.923439 0.132510 0.317301 O\n0.576561 0.367491 0.682698 O\n0.076559 0.867489 0.682696 O\n0.600382 0.831589 0.334350 O\n0.100378 0.331589 0.334360 O\n0.399623 0.168411 0.665641 O\n0.899617 0.668411 0.665650 O\n0.437709 0.319539 0.430578 O\n0.937706 0.819540 0.430567 O\n0.562294 0.680461 0.569434 O\n0.062290 0.180461 0.569422 O\n0.331404 0.893181 0.474009 O\n0.831398 0.393192 0.474021 O\n0.668602 0.106808 0.525979 O\n0.168596 0.606818 0.525991 O\n",
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"created_at": "2022-09-04T14:48:26.049885Z",
"structure_string": "Li3 Co4 Ni1 O8\n1.0\n-0.040093 2.977503 -4.943900\n1.602314 -2.509924 -4.943900\n-5.034279 1.482724 -2.516288\nLi Co Ni O\n3 4 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Ni\n0.479211 0.253543 0.774333 O\n0.003126 0.255960 0.769735 O\n0.486224 0.772862 0.769735 O\n0.977032 0.761768 0.784737 O\n0.022968 0.238232 0.215263 O\n0.513776 0.227138 0.230265 O\n0.996874 0.744040 0.230265 O\n0.520789 0.746457 0.225667 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 5.400486211907776,
"density_atomic": 0.11739794883097902,
"volume": 136.28858220543214,
"volume_molar": 5.129681412637148,
"formula_full": "Li3 Co4 Ni1 O8",
"formula_reduced": "Li3Co4NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -102.92732693,
"energy_per_atom": -6.432957933125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.33832693,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9957814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.197000Z",
"spacegroup": 12
},
{
"id": "mp-754465",
"created_at": "2022-09-04T14:47:04.192612Z",
"structure_string": "Co6 O5 F7\n1.0\n3.413986 4.355246 0.000000\n-3.413986 4.355246 0.000000\n0.000000 2.421351 6.509033\nCo O F\n6 5 7\ndirect\n0.334190 0.665810 0.000000 Co\n0.296682 0.703318 0.500000 Co\n0.007802 0.330220 0.844317 Co\n0.989689 0.308439 0.332316 Co\n0.691561 0.010311 0.667684 Co\n0.669780 0.992198 0.155683 Co\n0.226892 0.571507 0.804473 O\n0.898055 0.218622 0.132919 O\n0.428493 0.773108 0.195527 O\n0.781378 0.101945 0.867081 O\n0.013738 0.986262 0.500000 O\n0.642425 0.357575 0.500000 F\n0.332245 0.033382 0.819786 F\n0.579110 0.908140 0.463942 F\n0.091860 0.420890 0.536058 F\n0.704963 0.655480 0.822515 F\n0.344520 0.295037 0.177485 F\n0.966618 0.667755 0.180214 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.860637899539939,
"density_atomic": 0.09299328932272036,
"volume": 193.56235413432347,
"volume_molar": 6.475887457965911,
"formula_full": "Co6 O5 F7",
"formula_reduced": "Co6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -111.24824889,
"energy_per_atom": -6.180458271666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.75124889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1347441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.126000Z",
"spacegroup": 5
}
]
}