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{
"id": "mp-753556",
"created_at": "2022-09-04T14:41:09.661712Z",
"structure_string": "Cr2 P4 O16\n1.0\n2.472821 4.551318 0.000000\n-2.472821 4.551318 0.000000\n0.000000 3.497917 12.879636\nCr P O\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.664410 0.601179 0.612505 P\n0.601179 0.664410 0.112505 P\n0.398821 0.335590 0.887495 P\n0.335590 0.398821 0.387495 P\n0.843666 0.247871 0.610315 O\n0.771542 0.411036 0.042389 O\n0.660197 0.510604 0.232940 O\n0.885904 0.716951 0.596477 O\n0.716951 0.885904 0.096477 O\n0.510604 0.660197 0.732940 O\n0.411036 0.771542 0.542389 O\n0.752129 0.156334 0.889685 O\n0.247871 0.843666 0.110315 O\n0.588964 0.228458 0.457611 O\n0.489396 0.339803 0.267060 O\n0.283049 0.114096 0.903523 O\n0.114096 0.283049 0.403523 O\n0.339803 0.489396 0.767060 O\n0.228458 0.588964 0.957611 O\n0.156334 0.752129 0.389685 O\n",
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"elements": [
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"density_atomic": 0.0758855760010583,
"volume": 289.91016685032724,
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"formula_full": "Cr2 P4 O16",
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"updated_at": "2021-11-28T01:35:12.900000Z",
"spacegroup": 15
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{
"id": "mp-1303805",
"created_at": "2022-09-04T14:41:09.669495Z",
"structure_string": "Li8 Cr6 Co2 O16\n1.0\n1.450834 0.853202 4.846201\n7.415591 4.223810 -4.887982\n-2.986390 5.131079 0.023659\nLi Cr Co O\n8 6 2 16\ndirect\n0.506171 0.497906 0.995756 Li\n0.006905 0.000446 0.495886 Li\n0.993827 0.002090 0.004243 Li\n0.493092 0.499551 0.504115 Li\n0.249917 0.250713 0.249865 Li\n0.746165 0.747982 0.749656 Li\n0.250075 0.249284 0.750132 Li\n0.753834 0.752015 0.250347 Li\n0.750000 0.250000 0.500000 Cr\n0.250007 0.749998 0.000000 Cr\n0.500375 0.998777 0.747019 Cr\n0.999623 0.501224 0.252984 Cr\n0.496173 0.999024 0.248202 Cr\n0.003826 0.500976 0.751799 Cr\n0.250000 0.750001 0.500001 Co\n0.749999 0.250000 0.000000 Co\n0.394257 0.119347 0.500935 O\n0.895552 0.619716 0.003900 O\n0.105740 0.380654 0.499065 O\n0.604454 0.880287 0.996101 O\n0.401153 0.123077 0.999614 O\n0.907124 0.624931 0.503623 O\n0.098846 0.376925 0.000386 O\n0.592876 0.875071 0.496378 O\n0.857865 0.126892 0.743919 O\n0.353299 0.634380 0.258376 O\n0.855454 0.128078 0.250915 O\n0.361252 0.624116 0.762258 O\n0.642134 0.373109 0.256079 O\n0.146703 0.865620 0.741626 O\n0.644545 0.371924 0.749084 O\n0.138752 0.875884 0.237742 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.182082000091698,
"density_atomic": 0.10870848931851912,
"volume": 294.36523495638914,
"volume_molar": 5.539715249243275,
"formula_full": "Li8 Cr6 Co2 O16",
"formula_reduced": "Li4Cr3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -237.50914971,
"energy_per_atom": -7.4221609284375,
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"band_gap": 0.3054999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.951000Z",
"spacegroup": 14
},
{
"id": "mp-558258",
"created_at": "2022-09-04T14:41:09.670287Z",
"structure_string": "Eu4 I4 O2\n1.0\n-3.219451 3.736905 6.467376\n3.219451 -3.736905 6.467376\n3.219451 3.736905 -6.467376\nEu I O\n4 4 2\ndirect\n0.582060 0.910352 0.671708 Eu\n0.761356 0.589648 0.171708 Eu\n0.238644 0.410352 0.828292 Eu\n0.417940 0.089648 0.328292 Eu\n0.998550 0.150103 0.848447 I\n0.301656 0.650103 0.651553 I\n0.698344 0.349897 0.348447 I\n0.001450 0.849897 0.151553 I\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"I",
"O"
],
"chemical_system": "Eu-I-O",
"density": 6.122227628426443,
"density_atomic": 0.03213053974922185,
"volume": 311.2303770198004,
"volume_molar": 18.742731392011073,
"formula_full": "Eu4 I4 O2",
"formula_reduced": "Eu2I2O",
"formula_anonymous": "AB2C2",
"energy": -81.09345202,
"energy_per_atom": -8.109345202,
"energy_above_hull": null,
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"energy_uncorrected": -78.20345202,
"band_gap": 0.048,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:13.930000Z",
"spacegroup": 72
},
{
"id": "mp-1223448",
"created_at": "2022-09-04T14:41:09.674901Z",
"structure_string": "La3 Ce3 Si6 B6 O30\n1.0\n6.855291 0.000000 0.000000\n-0.010167 6.857969 0.000000\n-0.009809 -0.038166 11.904578\nLa Ce Si B O\n3 3 6 6 30\ndirect\n0.999975 0.597622 0.000058 La\n0.666487 0.200691 0.201069 La\n0.666930 0.700783 0.700631 La\n0.333171 0.701344 0.298943 Ce\n0.333469 0.201500 0.798345 Ce\n0.999930 0.096758 0.500092 Ce\n0.833246 0.709030 0.291416 Si\n0.833562 0.208196 0.790725 Si\n0.499932 0.081900 0.499812 Si\n0.499713 0.581872 0.999695 Si\n0.166626 0.209126 0.209698 Si\n0.167017 0.709949 0.708900 Si\n0.333315 0.946117 0.054065 B\n0.333044 0.445932 0.553934 B\n0.000388 0.107869 0.999961 B\n0.000375 0.608349 0.499933 B\n0.666638 0.446045 0.446011 B\n0.666398 0.946093 0.945906 B\n0.004638 0.162540 0.304969 O\n0.003722 0.663324 0.803511 O\n0.669438 0.872872 0.266738 O\n0.669930 0.372822 0.766752 O\n0.337006 0.962089 0.429212 O\n0.337948 0.461575 0.928906 O\n0.328774 0.375956 0.233773 O\n0.329186 0.876018 0.733541 O\n0.996956 0.663446 0.196953 O\n0.996122 0.162771 0.695582 O\n0.662919 0.463175 0.070236 O\n0.663720 0.963916 0.569749 O\n0.833228 0.981287 0.018915 O\n0.833325 0.481420 0.519009 O\n0.499978 0.038141 0.000218 O\n0.500104 0.537875 0.500205 O\n0.166730 0.481081 0.480853 O\n0.166869 0.980829 0.981112 O\n0.640432 0.231422 0.423801 O\n0.640143 0.731330 0.923870 O\n0.307326 0.020369 0.172641 O\n0.307180 0.520569 0.672362 O\n0.973935 0.748848 0.404013 O\n0.974567 0.247639 0.903465 O\n0.692573 0.520081 0.327951 O\n0.692666 0.019720 0.827765 O\n0.359126 0.731164 0.075930 O\n0.358742 0.231089 0.575845 O\n0.026456 0.248096 0.096811 O\n0.026845 0.749358 0.596121 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"La",
"Ce",
"Si",
"B",
"O"
],
"chemical_system": "B-Ce-La-O-Si",
"density": 4.600071239523578,
"density_atomic": 0.08576415636535362,
"volume": 559.6743678736948,
"volume_molar": 7.021745464790442,
"formula_full": "La3 Ce3 Si6 B6 O30",
"formula_reduced": "LaCeSi2(BO5)2",
"formula_anonymous": "ABC2D2E10",
"energy": -417.72895385,
"energy_per_atom": -8.702686538541666,
"energy_above_hull": null,
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"energy_uncorrected": -397.11895385,
"band_gap": 0.3406000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.335000Z",
"spacegroup": 1
},
{
"id": "mp-770387",
"created_at": "2022-09-04T14:41:09.682574Z",
"structure_string": "Li4 Mn4 Al4 O16\n1.0\n5.748438 0.000000 0.000014\n0.000000 5.748442 -0.000014\n0.000020 -0.000019 8.052242\nLi Mn Al O\n4 4 4 16\ndirect\n0.000000 0.227514 0.999999 Li\n0.000000 0.772488 0.500000 Li\n0.227514 0.000000 0.250000 Li\n0.772488 0.000000 0.749999 Li\n0.233788 0.500002 0.249998 Mn\n0.499998 0.233788 0.000003 Mn\n0.500000 0.766210 0.500000 Mn\n0.766208 0.499999 0.750003 Mn\n0.256204 0.256205 0.625000 Al\n0.256207 0.743793 0.874997 Al\n0.743794 0.256207 0.375002 Al\n0.743792 0.743791 0.125000 Al\n0.007335 0.267630 0.259973 O\n0.007335 0.732371 0.240027 O\n0.267630 0.007335 0.990027 O\n0.267631 0.992666 0.509974 O\n0.263921 0.488488 0.010465 O\n0.263922 0.511512 0.489535 O\n0.488488 0.263921 0.239535 O\n0.488489 0.736079 0.260465 O\n0.511512 0.263922 0.760465 O\n0.511512 0.736077 0.739535 O\n0.736078 0.511511 0.510465 O\n0.736079 0.488489 0.989535 O\n0.732370 0.992667 0.490026 O\n0.732370 0.007336 0.009973 O\n0.992667 0.267630 0.740026 O\n0.992667 0.732370 0.759974 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 3.8157591943962084,
"density_atomic": 0.10523039662759319,
"volume": 266.0828134962852,
"volume_molar": 5.722814845326634,
"formula_full": "Li4 Mn4 Al4 O16",
"formula_reduced": "LiMnAlO4",
"formula_anonymous": "ABCD4",
"energy": -208.72994102,
"energy_per_atom": -7.454640750714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.098000Z",
"spacegroup": 95
},
{
"id": "mp-1225901",
"created_at": "2022-09-04T14:41:09.691958Z",
"structure_string": "Eu2 Mn3 Sb3 O14\n1.0\n3.638652 6.264913 0.000000\n-3.638652 6.264913 0.000000\n0.000000 4.184390 6.044891\nEu Mn Sb O\n2 3 3 14\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.860315 0.860315 0.889101 O\n0.139685 0.139685 0.110899 O\n0.574758 0.574758 0.173975 O\n0.169823 0.169823 0.579000 O\n0.178278 0.574250 0.572387 O\n0.576699 0.169669 0.174661 O\n0.169669 0.576699 0.174661 O\n0.574250 0.178278 0.572387 O\n0.425242 0.425242 0.826025 O\n0.830177 0.830177 0.421000 O\n0.821722 0.425750 0.427613 O\n0.423301 0.830331 0.825339 O\n0.830332 0.423301 0.825339 O\n0.425750 0.821722 0.427613 O\n",
"nsites": 22,
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"O"
],
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"density_atomic": 0.07982678616322379,
"volume": 275.5967145541355,
"volume_molar": 7.544010036538838,
"formula_full": "Eu2 Mn3 Sb3 O14",
"formula_reduced": "Eu2Mn3Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -180.11952805,
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"updated_at": "2021-11-28T01:35:08.513000Z",
"spacegroup": 12
},
{
"id": "mp-1221626",
"created_at": "2022-09-04T14:41:09.706369Z",
"structure_string": "Mn2 Fe2 P4\n1.0\n3.116149 0.000000 0.000000\n0.000000 5.147452 0.000000\n0.000000 0.000000 5.791777\nMn Fe P\n2 2 4\ndirect\n0.000000 0.500868 0.452247 Mn\n0.000000 0.000868 0.547753 Mn\n0.500000 0.497973 0.052801 Fe\n0.500000 0.997973 0.947199 Fe\n0.500000 0.313350 0.686017 P\n0.500000 0.813350 0.313983 P\n0.000000 0.687809 0.822679 P\n0.000000 0.187809 0.177321 P\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.174843342048349,
"density_atomic": 0.08611278479517911,
"volume": 92.9014201436889,
"volume_molar": 6.9933178613649245,
"formula_full": "Mn2 Fe2 P4",
"formula_reduced": "MnFeP2",
"formula_anonymous": "ABC2",
"energy": -61.67499794,
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"updated_at": "2021-11-28T01:35:21.228000Z",
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},
{
"id": "mp-759912",
"created_at": "2022-09-04T14:41:09.716461Z",
"structure_string": "Li10 Co1 Ni9 O20\n1.0\n2.910707 0.000000 0.000000\n-1.435878 10.940678 0.000000\n-0.091544 -4.729740 10.604330\nLi Co Ni O\n10 1 9 20\ndirect\n0.010964 0.998655 0.749876 Li\n0.788994 0.600135 0.350986 Li\n0.585990 0.199114 0.451366 Li\n0.800111 0.600009 0.851906 Li\n0.599036 0.199210 0.949420 Li\n0.393918 0.800769 0.049290 Li\n0.405066 0.800353 0.549480 Li\n0.200602 0.401203 0.147724 Li\n0.995614 0.000335 0.248882 Li\n0.208364 0.400857 0.650707 Li\n0.622330 0.199683 0.700388 Co\n0.999795 0.000693 0.999620 Ni\n0.199503 0.400594 0.898522 Ni\n0.992171 0.999343 0.502046 Ni\n0.797443 0.601042 0.099480 Ni\n0.569144 0.200558 0.199749 Ni\n0.824212 0.599814 0.599853 Ni\n0.393275 0.800620 0.300409 Ni\n0.173276 0.398718 0.400418 Ni\n0.430551 0.799827 0.799841 Ni\n0.852145 0.806858 0.420837 O\n0.934282 0.792606 0.178863 O\n0.467902 0.009681 0.122158 O\n0.661236 0.408711 0.019974 O\n0.967619 0.790728 0.678258 O\n0.726861 0.407634 0.522738 O\n0.625083 0.390435 0.278780 O\n0.887067 0.809548 0.922655 O\n0.738382 0.391518 0.778037 O\n0.546010 0.007785 0.622331 O\n0.348104 0.609257 0.220363 O\n0.437613 0.992609 0.381287 O\n0.377250 0.608989 0.721474 O\n0.109389 0.191898 0.076515 O\n0.032220 0.208053 0.321930 O\n0.267058 0.590249 0.477433 O\n0.534196 0.991819 0.877020 O\n0.247397 0.593624 0.979051 O\n0.119230 0.192922 0.586228 O\n0.133256 0.206750 0.814627 O\n",
"nsites": 40,
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"elements": [
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"volume": 337.6960345348779,
"volume_molar": 5.08413263515714,
"formula_full": "Li10 Co1 Ni9 O20",
"formula_reduced": "Li10CoNi9O20",
"formula_anonymous": "AB9C10D20",
"energy": -238.29627338,
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"spacegroup": 1
},
{
"id": "mp-1212558",
"created_at": "2022-09-04T14:41:09.739350Z",
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"formula_full": "Ho4 Mn34 C6",
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},
{
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"created_at": "2022-09-04T14:41:09.720834Z",
"structure_string": "Li4 Mn4 Sb4 O16\n1.0\n0.000001 -3.604389 5.097376\n6.271827 -0.000002 -0.000001\n-0.000002 7.386364 5.222948\nLi Mn Sb O\n4 4 4 16\ndirect\n0.000000 0.250002 0.097587 Li\n0.500000 0.749996 0.597589 Li\n0.000001 0.749996 0.902413 Li\n0.500001 0.250001 0.402411 Li\n0.499987 0.000009 0.000004 Mn\n0.999992 0.000007 0.499999 Mn\n0.999989 0.500009 0.500001 Mn\n0.500018 0.500002 0.999999 Mn\n0.250001 0.749992 0.249999 Sb\n0.750001 0.250003 0.749999 Sb\n0.750000 0.749993 0.250000 Sb\n0.250000 0.250004 0.750000 Sb\n0.000001 0.530713 0.249237 O\n0.500000 0.030722 0.749235 O\n0.000001 0.969276 0.249234 O\n0.500000 0.469284 0.749237 O\n0.000000 0.030721 0.750765 O\n0.500000 0.530713 0.250762 O\n0.000001 0.469284 0.750762 O\n0.500001 0.969276 0.250765 O\n0.237873 0.749992 0.467659 O\n0.737872 0.250007 0.967659 O\n0.762129 0.749990 0.467658 O\n0.262128 0.250009 0.967659 O\n0.762130 0.250006 0.532341 O\n0.262129 0.749990 0.032341 O\n0.237873 0.250005 0.532341 O\n0.737871 0.749993 0.032341 O\n",
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"elements": [
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],
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"density": 4.643669501500359,
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"volume": 354.21153310880067,
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"formula_full": "Li4 Mn4 Sb4 O16",
"formula_reduced": "LiMnSbO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:35:15.999000Z",
"spacegroup": 74
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{
"id": "mp-759341",
"created_at": "2022-09-04T14:41:09.725759Z",
"structure_string": "Li8 Cu2 P12 O36\n1.0\n3.964612 6.026990 0.000000\n-3.964612 6.026990 0.000000\n0.000000 1.394812 14.150798\nLi Cu P O\n8 2 12 36\ndirect\n0.962020 0.701510 0.928190 Li\n0.701510 0.962020 0.428190 Li\n0.774956 0.561131 0.546822 Li\n0.561131 0.774956 0.046822 Li\n0.438869 0.225044 0.953178 Li\n0.225044 0.438869 0.453178 Li\n0.298490 0.037980 0.571810 Li\n0.037980 0.298490 0.071810 Li\n0.364297 0.635703 0.750000 Cu\n0.635703 0.364297 0.250000 Cu\n0.961209 0.856295 0.612937 P\n0.856295 0.961209 0.112937 P\n0.628199 0.902844 0.754329 P\n0.902844 0.628199 0.254329 P\n0.770599 0.397026 0.890214 P\n0.397026 0.770599 0.390214 P\n0.602974 0.229401 0.609786 P\n0.229401 0.602974 0.109786 P\n0.097156 0.371801 0.745671 P\n0.371801 0.097156 0.245671 P\n0.143705 0.038791 0.887063 P\n0.038791 0.143705 0.387063 P\n0.861002 0.814565 0.713787 O\n0.905703 0.758090 0.536729 O\n0.814565 0.861002 0.213787 O\n0.758090 0.905703 0.036729 O\n0.628161 0.899319 0.858589 O\n0.899319 0.628161 0.358589 O\n0.816895 0.503011 0.966628 O\n0.516255 0.799244 0.706567 O\n0.866366 0.449441 0.789378 O\n0.503011 0.816895 0.466628 O\n0.799244 0.516255 0.206567 O\n0.449441 0.866366 0.289378 O\n0.900552 0.155177 0.903037 O\n0.183296 0.822826 0.871297 O\n0.557887 0.424348 0.875555 O\n0.155177 0.900552 0.403037 O\n0.575652 0.442113 0.624445 O\n0.822826 0.183296 0.371297 O\n0.177174 0.816704 0.628703 O\n0.424348 0.557887 0.375555 O\n0.844823 0.099448 0.596963 O\n0.442113 0.575652 0.124445 O\n0.816704 0.177174 0.128703 O\n0.099448 0.844823 0.096963 O\n0.550559 0.133634 0.710622 O\n0.200756 0.483745 0.793433 O\n0.496989 0.183105 0.533372 O\n0.133634 0.550559 0.210622 O\n0.483745 0.200756 0.293433 O\n0.183105 0.496989 0.033372 O\n0.100681 0.371839 0.641411 O\n0.371839 0.100681 0.141411 O\n0.241910 0.094297 0.963271 O\n0.185435 0.138998 0.786213 O\n0.094297 0.241910 0.463271 O\n0.138998 0.185435 0.286213 O\n",
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},
{
"id": "mp-1273655",
"created_at": "2022-09-04T14:41:09.735223Z",
"structure_string": "Mn4 O4 F4\n1.0\n-3.652026 -2.051578 -3.601916\n-0.161953 4.818456 -3.225750\n5.327997 -0.275082 -1.448066\nMn O F\n4 4 4\ndirect\n0.509789 0.874111 0.741297 Mn\n0.490210 0.125888 0.258700 Mn\n0.009738 0.374105 0.241285 Mn\n0.990261 0.625895 0.758715 Mn\n0.787712 0.625059 0.962032 O\n0.287735 0.125085 0.462078 O\n0.212289 0.374942 0.037969 O\n0.712265 0.874915 0.537921 O\n0.698714 0.126536 0.049549 F\n0.198716 0.626595 0.549531 F\n0.301285 0.873465 0.950451 F\n0.801285 0.373404 0.450473 F\n",
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],
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]
}