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{
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{
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{
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"structure_string": "Mg4 Fe4 O10\n1.0\n-2.660135 2.708557 6.879473\n2.660135 -2.708557 6.879473\n2.660135 2.708557 -6.879473\nMg Fe O\n4 4 10\ndirect\n0.340729 0.893142 0.469206 Mg\n0.576064 0.106858 0.447586 Mg\n0.840729 0.371523 0.447586 Mg\n0.076064 0.628477 0.469206 Mg\n0.013039 0.000000 0.013039 Fe\n0.513039 0.500000 0.013039 Fe\n0.693164 0.716738 0.909902 Fe\n0.193164 0.283262 0.976426 Fe\n0.311963 0.298558 0.526066 O\n0.227508 0.701442 0.013406 O\n0.811963 0.285897 0.013406 O\n0.727508 0.714103 0.526066 O\n0.940535 0.994582 0.220751 O\n0.226169 0.005418 0.945953 O\n0.440535 0.219784 0.945953 O\n0.726169 0.780216 0.220751 O\n0.334829 0.622638 0.457468 O\n0.834829 0.377362 0.712191 O\n",
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"formula_full": "Mg4 Fe4 O10",
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{
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{
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"created_at": "2022-09-04T14:40:01.087398Z",
"structure_string": "K1 Mg14 Al1\n1.0\n6.473090 0.000000 -0.000000\n-3.236545 5.605860 0.000000\n-0.000000 0.000000 10.622411\nK Mg Al\n1 14 1\ndirect\n0.166667 0.333333 0.625000 K\n0.163621 0.831810 0.125000 Mg\n0.174867 0.837433 0.625000 Mg\n0.668190 0.336379 0.125000 Mg\n0.662567 0.325133 0.625000 Mg\n0.668190 0.831810 0.125000 Mg\n0.662567 0.837433 0.625000 Mg\n0.336210 0.163790 0.359206 Mg\n0.336210 0.163790 0.890794 Mg\n0.336210 0.672421 0.359206 Mg\n0.336210 0.672421 0.890794 Mg\n0.827579 0.163790 0.359206 Mg\n0.827579 0.163790 0.890794 Mg\n0.833333 0.666667 0.380978 Mg\n0.833333 0.666667 0.869022 Mg\n0.166667 0.333333 0.125000 Al\n",
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"formula_full": "K1 Mg14 Al1",
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{
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"created_at": "2022-09-04T14:40:07.723334Z",
"structure_string": "Li4 Al4 B16\n1.0\n3.321478 0.000000 0.000000\n0.000000 5.900275 0.000000\n0.000000 0.000000 11.332801\nLi Al B\n4 4 16\ndirect\n0.000000 0.372660 0.149804 Li\n0.000000 0.627340 0.850196 Li\n0.000000 0.127340 0.649804 Li\n0.000000 0.872660 0.350196 Li\n0.000000 0.856783 0.092573 Al\n0.000000 0.143217 0.907427 Al\n0.000000 0.643217 0.592573 Al\n0.000000 0.356783 0.407427 Al\n0.500000 0.019107 0.196948 B\n0.500000 0.980893 0.803052 B\n0.500000 0.480893 0.696948 B\n0.500000 0.519107 0.303052 B\n0.500000 0.116426 0.049986 B\n0.500000 0.883574 0.950014 B\n0.500000 0.383574 0.549986 B\n0.500000 0.616426 0.450014 B\n0.500000 0.631920 0.028618 B\n0.500000 0.368080 0.971382 B\n0.500000 0.868080 0.528618 B\n0.500000 0.131920 0.471382 B\n0.500000 0.697964 0.186714 B\n0.500000 0.302036 0.813286 B\n0.500000 0.802036 0.686714 B\n0.500000 0.197964 0.313286 B\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Al-B-Li",
"density": 2.3077949143425536,
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"formula_full": "Li4 Al4 B16",
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{
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{
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"structure_string": "Li4 V3 Ni1 O8\n1.0\n5.161986 -2.902796 0.000000\n5.161986 2.902796 0.000000\n3.529625 0.000000 4.755425\nLi V Ni O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Ni\n0.745426 0.745426 0.745426 O\n0.248991 0.732439 0.248991 O\n0.248991 0.248991 0.732439 O\n0.254574 0.254574 0.254574 O\n0.732439 0.248991 0.248991 O\n0.751009 0.267561 0.751009 O\n0.751009 0.751009 0.267561 O\n0.267561 0.751009 0.751009 O\n",
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"formula_full": "Li4 V3 Ni1 O8",
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{
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{
"id": "mp-556473",
"created_at": "2022-09-04T14:40:33.712257Z",
"structure_string": "Cr8 P4 Br4 O16\n1.0\n6.337053 0.024280 -0.000003\n-0.093659 6.509020 0.000022\n-0.000006 0.000041 11.861566\nCr P Br O\n8 4 4 16\ndirect\n0.994287 0.857555 0.886657 Cr\n0.494345 0.857570 0.613389 Cr\n0.152160 0.532157 0.394887 Cr\n0.652186 0.532187 0.105083 Cr\n0.005394 0.142351 0.113413 Cr\n0.505349 0.142367 0.386633 Cr\n0.347921 0.468131 0.894773 Cr\n0.847904 0.468156 0.605203 Cr\n0.134317 0.642516 0.127083 P\n0.365739 0.357406 0.627095 P\n0.634304 0.642535 0.372909 P\n0.865754 0.357387 0.872897 P\n0.989915 0.871909 0.666244 Br\n0.489916 0.871914 0.833764 Br\n0.510155 0.128081 0.166221 Br\n0.010147 0.128080 0.333782 Br\n0.317895 0.309686 0.748961 O\n0.817895 0.309703 0.751024 O\n0.182154 0.690261 0.248940 O\n0.682153 0.690244 0.251047 O\n0.162275 0.417905 0.560552 O\n0.837742 0.582076 0.439453 O\n0.662274 0.417905 0.939434 O\n0.337745 0.582075 0.060529 O\n0.532459 0.833037 0.434430 O\n0.467563 0.166892 0.565587 O\n0.967564 0.166890 0.934428 O\n0.032462 0.833038 0.065583 O\n0.470995 0.459151 0.383235 O\n0.971003 0.459142 0.116762 O\n0.529011 0.540848 0.616787 O\n0.029016 0.540846 0.883212 O\n",
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{
"id": "mp-1196271",
"created_at": "2022-09-04T14:40:10.265413Z",
"structure_string": "Fe8 As8 O48\n1.0\n9.716151 0.000000 0.000000\n0.000000 9.762652 0.000000\n0.000000 0.000000 11.100629\nFe As O\n8 8 48\ndirect\n0.095097 0.282164 0.894610 Fe\n0.404903 0.717836 0.394610 Fe\n0.595097 0.217836 0.105390 Fe\n0.904903 0.782164 0.605390 Fe\n0.904903 0.717836 0.105390 Fe\n0.595097 0.282164 0.605390 Fe\n0.404903 0.782164 0.894610 Fe\n0.095097 0.217836 0.394610 Fe\n0.068309 0.643948 0.851451 As\n0.431691 0.356052 0.351451 As\n0.568309 0.856052 0.148549 As\n0.931691 0.143948 0.648549 As\n0.931691 0.356052 0.148549 As\n0.568309 0.643948 0.648549 As\n0.431691 0.143948 0.851451 As\n0.068309 0.856052 0.351451 As\n0.031698 0.684493 0.704477 O\n0.468302 0.315507 0.204477 O\n0.531698 0.815507 0.295523 O\n0.968302 0.184493 0.795523 O\n0.968302 0.315507 0.295523 O\n0.531698 0.684493 0.795523 O\n0.468302 0.184493 0.704477 O\n0.031698 0.815507 0.204477 O\n0.057056 0.470421 0.869356 O\n0.442944 0.529579 0.369356 O\n0.557056 0.029579 0.130644 O\n0.942944 0.970421 0.630644 O\n0.942944 0.529579 0.130644 O\n0.557056 0.470421 0.630644 O\n0.442944 0.970421 0.869356 O\n0.057056 0.029579 0.369356 O\n0.231617 0.693198 0.891071 O\n0.268383 0.306802 0.391071 O\n0.731617 0.806802 0.108929 O\n0.768383 0.193198 0.608929 O\n0.768383 0.306802 0.108929 O\n0.731617 0.693198 0.608929 O\n0.268383 0.193198 0.891071 O\n0.231617 0.806802 0.391071 O\n0.949516 0.729353 0.938178 O\n0.550484 0.270647 0.438178 O\n0.449516 0.770647 0.061822 O\n0.050484 0.229353 0.561822 O\n0.050484 0.270647 0.061822 O\n0.449516 0.729353 0.561822 O\n0.550484 0.229353 0.938178 O\n0.949516 0.770647 0.438178 O\n0.292594 0.433271 0.731128 O\n0.207406 0.566729 0.231128 O\n0.792594 0.066729 0.268872 O\n0.707406 0.933271 0.768872 O\n0.707406 0.566729 0.268872 O\n0.792594 0.433271 0.768872 O\n0.207406 0.933271 0.731128 O\n0.292594 0.066729 0.231128 O\n0.365829 0.447546 0.821391 O\n0.134171 0.552454 0.321391 O\n0.865829 0.052454 0.178609 O\n0.634171 0.947546 0.678609 O\n0.634171 0.552454 0.178609 O\n0.865829 0.447546 0.678609 O\n0.134171 0.947546 0.821391 O\n0.365829 0.052454 0.321391 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-O",
"density": 2.860893071534548,
"density_atomic": 0.060781347158200126,
"volume": 1052.9546150634412,
"volume_molar": 9.907876415318217,
"formula_full": "Fe8 As8 O48",
"formula_reduced": "FeAsO6",
"formula_anonymous": "ABC6",
"energy": -403.07154692,
"energy_per_atom": -6.297992920625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.29554692,
"band_gap": 1.886,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 55.9967952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.038000Z",
"spacegroup": 61
},
{
"id": "mp-1175078",
"created_at": "2022-09-04T14:40:32.993768Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.930527 0.000000 0.000000\n-1.274716 4.898745 0.000000\n-1.133252 -2.001828 14.817814\nLi Mn Co O\n7 2 3 12\ndirect\n0.334398 0.578372 0.086286 Li\n0.001517 0.754048 0.250815 Li\n0.665000 0.909145 0.418015 Li\n0.348225 0.086587 0.587748 Li\n0.971227 0.240569 0.739392 Li\n0.678375 0.430256 0.916721 Li\n0.672352 0.671128 0.663966 Li\n0.991842 0.996520 0.001320 Mn\n0.323591 0.833125 0.826388 Mn\n0.674837 0.166405 0.168436 Co\n0.343060 0.339070 0.333985 Co\n0.992254 0.498942 0.504722 Co\n0.693727 0.279185 0.047404 O\n0.369060 0.439186 0.211723 O\n0.994665 0.603733 0.379987 O\n0.632308 0.744593 0.534530 O\n0.339934 0.961753 0.717909 O\n0.964323 0.092916 0.875621 O\n0.980013 0.892360 0.124804 O\n0.682344 0.061080 0.289167 O\n0.358121 0.246411 0.459022 O\n0.996957 0.374218 0.611855 O\n0.695476 0.580064 0.795646 O\n0.296394 0.720336 0.954539 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1158116897158745,
"density_atomic": 0.11282271394081038,
"volume": 212.7231225140622,
"volume_molar": 5.337702444526698,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.34466616,
"energy_per_atom": -6.5560277566666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.85066616,
"band_gap": 0.5476000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.037000Z",
"spacegroup": 1
}
]
}