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"structure_string": "Mn6 O2 F16\n1.0\n5.226173 0.000000 0.000000\n2.613086 4.386690 -0.006953\n0.000000 0.584731 13.418010\nMn O F\n6 2 16\ndirect\n0.007658 0.982212 0.004815 Mn\n0.010131 0.982212 0.504815 Mn\n0.324068 0.351297 0.661840 Mn\n0.324635 0.351297 0.161840 Mn\n0.665107 0.666288 0.833289 Mn\n0.668604 0.666288 0.333289 Mn\n0.044405 0.669009 0.084460 O\n0.286586 0.669009 0.584460 O\n0.060918 0.277586 0.581305 F\n0.007222 0.399676 0.251722 F\n0.270918 0.060462 0.084561 F\n0.395008 0.999816 0.751095 F\n0.605177 0.999816 0.251095 F\n0.668620 0.060462 0.584561 F\n0.335545 0.728229 0.920024 F\n0.401535 0.603701 0.246474 F\n0.593102 0.399676 0.751722 F\n0.661498 0.277586 0.081305 F\n0.331903 0.930101 0.415580 F\n0.732400 0.331625 0.414834 F\n0.935975 0.331625 0.914834 F\n0.737997 0.930101 0.915580 F\n0.994764 0.603701 0.746474 F\n0.936226 0.728229 0.420024 F\n",
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"elements": [
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],
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"formula_full": "Mn6 O2 F16",
"formula_reduced": "Mn3OF8",
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"energy_per_atom": -6.51404128,
"energy_above_hull": null,
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"energy_uncorrected": -137.56299072,
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"updated_at": "2021-11-28T01:37:01.304000Z",
"spacegroup": 15
},
{
"id": "mp-1104244",
"created_at": "2022-09-04T14:45:32.486185Z",
"structure_string": "Ba1 Co2 P2 O8\n1.0\n-2.702202 -4.680383 0.000005\n-2.702209 4.680388 0.000001\n-0.000006 0.000002 -8.151774\nBa Co P O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333329 0.666666 0.689887 Co\n0.666671 0.333334 0.310113 Co\n0.333320 0.666659 0.269144 P\n0.666680 0.333341 0.730856 P\n0.561263 0.964886 0.198921 O\n0.035137 0.596381 0.198924 O\n0.403630 0.438748 0.198922 O\n0.438737 0.035114 0.801079 O\n0.964863 0.403619 0.801076 O\n0.596370 0.561252 0.801078 O\n0.333338 0.666669 0.455184 O\n0.666662 0.333331 0.544816 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Ba-Co-O-P",
"density": 3.584757667494965,
"density_atomic": 0.06304653558863023,
"volume": 206.1968969210802,
"volume_molar": 9.551897981030427,
"formula_full": "Ba1 Co2 P2 O8",
"formula_reduced": "BaCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
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"energy_uncorrected": -91.12668078,
"band_gap": 3.1084,
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"updated_at": "2021-11-28T01:37:09.303000Z",
"spacegroup": 147
},
{
"id": "mp-1208718",
"created_at": "2022-09-04T14:45:32.519880Z",
"structure_string": "Sr8 Mn6 B2 O20\n1.0\n-7.647236 -0.000015 0.000116\n-3.823733 3.860970 8.045422\n0.000015 7.722258 -0.000149\nSr Mn B O\n8 6 2 20\ndirect\n0.220048 0.059913 0.225286 Sr\n0.720045 0.059914 0.225288 Sr\n0.220053 0.059923 0.714790 Sr\n0.720054 0.059922 0.714789 Sr\n0.978181 0.543674 0.960100 Sr\n0.478188 0.543678 0.960100 Sr\n0.978164 0.543677 0.496236 Sr\n0.478175 0.543678 0.496235 Sr\n0.351700 0.296728 0.851658 Mn\n0.850702 0.298486 0.350737 Mn\n0.100607 0.798746 0.600621 Mn\n0.851656 0.296667 0.851722 Mn\n0.350829 0.298441 0.350757 Mn\n0.600633 0.798750 0.600619 Mn\n0.087355 0.825234 0.087384 B\n0.587355 0.825236 0.087381 B\n0.219354 0.561376 0.719348 O\n0.719357 0.561366 0.719353 O\n0.848125 0.803729 0.598121 O\n0.348127 0.803729 0.598121 O\n0.109568 0.280899 0.859526 O\n0.609567 0.280897 0.859527 O\n0.075232 0.349530 0.325230 O\n0.575234 0.349528 0.325231 O\n0.480032 0.039878 0.480031 O\n0.980023 0.039895 0.480021 O\n0.499742 0.000532 0.999727 O\n0.999741 0.000533 0.999727 O\n0.351115 0.297847 0.103541 O\n0.851115 0.297846 0.103538 O\n0.351068 0.297855 0.598608 O\n0.851068 0.297854 0.598606 O\n0.128652 0.742599 0.970075 O\n0.628654 0.742597 0.970075 O\n0.128641 0.742624 0.287349 O\n0.628643 0.742618 0.287348 O\n",
"nsites": 36,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Mn-O-Sr",
"density": 4.795870476010233,
"density_atomic": 0.0757711678937428,
"volume": 475.1147567170188,
"volume_molar": 7.947799839175119,
"formula_full": "Sr8 Mn6 B2 O20",
"formula_reduced": "Sr4Mn3BO10",
"formula_anonymous": "AB3C4D10",
"energy": -279.130787,
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"energy_above_hull": null,
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"energy_uncorrected": -255.382787,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.789000Z",
"spacegroup": 38
},
{
"id": "mp-1206948",
"created_at": "2022-09-04T14:45:32.547451Z",
"structure_string": "Ho2 Cu1 Sb3\n1.0\n10.238273 0.000000 0.000000\n0.000000 10.238273 0.000000\n0.000000 0.000000 40.888291\nHo Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243911 Ho\n0.500000 0.500000 0.756089 Ho\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.691911 Sb\n0.500000 0.500000 0.308089 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"elements": [
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],
"chemical_system": "Cu-Ho-Sb",
"density": 0.2939403207653395,
"density_atomic": 0.0013999060170350314,
"volume": 4286.002007983266,
"volume_molar": 430.18178982863117,
"formula_full": "Ho2 Cu1 Sb3",
"formula_reduced": "Ho2CuSb3",
"formula_anonymous": "AB2C3",
"energy": -11.44398653,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:03.348000Z",
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]
}