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{
"id": "mp-566512",
"created_at": "2022-09-04T14:44:42.238744Z",
"structure_string": "Mn28 Si4 O48\n1.0\n-4.965450 4.965450 9.821562\n4.965450 -4.965450 9.821562\n4.965450 4.965450 -9.821562\nMn Si O\n28 4 48\ndirect\n0.625000 0.403770 0.278770 Mn\n0.716769 0.783231 0.500000 Mn\n0.096230 0.875000 0.721230 Mn\n0.375000 0.125000 0.750000 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.596230 0.875000 0.221230 Mn\n0.500000 0.000000 0.500000 Mn\n0.375000 0.625000 0.750000 Mn\n0.750000 0.750000 0.000000 Mn\n0.625000 0.903770 0.778770 Mn\n0.125000 0.346230 0.721230 Mn\n0.466769 0.033231 0.000000 Mn\n0.033231 0.466769 0.000000 Mn\n0.153770 0.375000 0.278770 Mn\n0.250000 0.250000 0.000000 Mn\n0.216769 0.716769 0.933537 Mn\n0.875000 0.625000 0.250000 Mn\n0.000000 0.500000 0.500000 Mn\n0.966769 0.966769 0.433537 Mn\n0.875000 0.125000 0.750000 Mn\n0.283231 0.216769 0.500000 Mn\n0.533231 0.533231 0.566463 Mn\n0.653770 0.375000 0.778770 Mn\n0.783231 0.283231 0.066463 Mn\n0.125000 0.846230 0.221230 Mn\n0.375000 0.125000 0.250000 Mn\n0.375000 0.625000 0.250000 Mn\n0.250000 0.750000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.672338 0.519619 0.530847 O\n0.810004 0.112638 0.525176 O\n0.738254 0.841445 0.183749 O\n0.304505 0.988254 0.396808 O\n0.980381 0.827662 0.469153 O\n0.715172 0.189996 0.302634 O\n0.445495 0.261746 0.103192 O\n0.092303 0.695495 0.683749 O\n0.387362 0.689996 0.474824 O\n0.939996 0.137362 0.974824 O\n0.087462 0.612638 0.302634 O\n0.358509 0.511228 0.530847 O\n0.488772 0.019619 0.847281 O\n0.591445 0.907697 0.603192 O\n0.577662 0.608509 0.347281 O\n0.238254 0.054505 0.896808 O\n0.858509 0.327662 0.847281 O\n0.162538 0.965172 0.025176 O\n0.657697 0.554505 0.816251 O\n0.011746 0.408554 0.316251 O\n0.658555 0.761746 0.816251 O\n0.261228 0.230381 0.652719 O\n0.511746 0.195495 0.603192 O\n0.862638 0.837462 0.802634 O\n0.034828 0.060004 0.197366 O\n0.761228 0.108509 0.030847 O\n0.310004 0.784828 0.697366 O\n0.534828 0.337462 0.974824 O\n0.158554 0.342303 0.896808 O\n0.157697 0.341445 0.103192 O\n0.891491 0.922338 0.652719 O\n0.480381 0.011228 0.152719 O\n0.988772 0.141491 0.469153 O\n0.362638 0.560004 0.025176 O\n0.172338 0.641491 0.152719 O\n0.945495 0.842303 0.183749 O\n0.215172 0.912538 0.525176 O\n0.592303 0.908554 0.396808 O\n0.077662 0.730381 0.969153 O\n0.391491 0.738772 0.969153 O\n0.804505 0.407697 0.316251 O\n0.662538 0.637362 0.197366 O\n0.269619 0.238772 0.347281 O\n0.439996 0.465172 0.802634 O\n0.091445 0.488254 0.683749 O\n0.769619 0.422338 0.030847 O\n0.587462 0.284828 0.474824 O\n0.887362 0.412538 0.697366 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 4.146211941686661,
"density_atomic": 0.08259090157367484,
"volume": 968.6296974084531,
"volume_molar": 7.291530477637391,
"formula_full": "Mn28 Si4 O48",
"formula_reduced": "Mn7SiO12",
"formula_anonymous": "AB7C12",
"energy": -667.7851725400001,
"energy_per_atom": -8.347314656750001,
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"updated_at": "2021-11-28T01:36:41.590000Z",
"spacegroup": 142
},
{
"id": "mp-759023",
"created_at": "2022-09-04T14:44:27.108381Z",
"structure_string": "Li16 Mn16 F48\n1.0\n-6.139209 6.139209 6.196351\n6.139209 -6.139209 6.196351\n6.139209 6.139209 -6.196351\nLi Mn F\n16 16 48\ndirect\n0.748643 0.871965 0.371365 Li\n0.375000 0.625000 0.250000 Li\n0.621965 0.750600 0.623322 Li\n0.875000 0.625000 0.250000 Li\n0.750000 0.250000 0.500000 Li\n0.375000 0.625000 0.750000 Li\n0.250000 0.750000 0.500000 Li\n0.127278 0.998643 0.376678 Li\n0.249400 0.872722 0.871365 Li\n0.375000 0.125000 0.750000 Li\n0.500600 0.377278 0.628635 Li\n0.622722 0.251357 0.123322 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.128035 0.499400 0.876678 Li\n0.001357 0.378035 0.128635 Li\n0.744669 0.744669 0.000000 Mn\n0.375000 0.125000 0.250000 Mn\n0.494669 0.994669 0.500000 Mn\n0.633392 0.521681 0.365914 Mn\n0.594233 0.982521 0.865914 Mn\n0.732521 0.366608 0.888289 Mn\n0.271681 0.405767 0.388289 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.478319 0.844233 0.111711 Mn\n0.017479 0.883392 0.611711 Mn\n0.155767 0.267479 0.634086 Mn\n0.116608 0.728319 0.134086 Mn\n0.005331 0.505331 0.500000 Mn\n0.875000 0.125000 0.750000 Mn\n0.255331 0.255331 0.000000 Mn\n0.799743 0.726829 0.385114 F\n0.782543 0.715336 0.618231 F\n0.290583 0.757261 0.344921 F\n0.556640 0.082587 0.345511 F\n0.579746 0.760972 0.779342 F\n0.650977 0.941026 0.647510 F\n0.293517 0.003467 0.352490 F\n0.054339 0.709417 0.466678 F\n0.507261 0.662340 0.966678 F\n0.981630 0.800404 0.220658 F\n0.737076 0.211129 0.654489 F\n0.832587 0.987076 0.025946 F\n0.788871 0.443360 0.525946 F\n0.412340 0.945661 0.655079 F\n0.408284 0.835370 0.885114 F\n0.465336 0.347105 0.432793 F\n0.835689 0.217457 0.932793 F\n0.753467 0.900977 0.209951 F\n0.058974 0.706483 0.709951 F\n0.550404 0.829746 0.318774 F\n0.239028 0.018370 0.818774 F\n0.097105 0.164311 0.381769 F\n0.164630 0.049743 0.572914 F\n0.273171 0.658284 0.072914 F\n0.476829 0.591716 0.427086 F\n0.585370 0.200257 0.927086 F\n0.652895 0.085689 0.118231 F\n0.199596 0.420254 0.181226 F\n0.510972 0.231630 0.681226 F\n0.691026 0.543517 0.790049 F\n0.996532 0.349023 0.290049 F\n0.284664 0.902895 0.067207 F\n0.914311 0.032543 0.567207 F\n0.341716 0.414630 0.614886 F\n0.337660 0.304339 0.844921 F\n0.917413 0.262924 0.474054 F\n0.961129 0.806640 0.974054 F\n0.012924 0.038871 0.845511 F\n0.768370 0.449596 0.279342 F\n0.695661 0.540583 0.033322 F\n0.242739 0.587660 0.533322 F\n0.456483 0.246533 0.147510 F\n0.099023 0.308974 0.852490 F\n0.170254 0.489028 0.720658 F\n0.193360 0.167413 0.154489 F\n0.459417 0.492739 0.155079 F\n0.967457 0.534664 0.881769 F\n0.950257 0.523171 0.114886 F\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.380928975934651,
"density_atomic": 0.0856385189046529,
"volume": 934.1590796201106,
"volume_molar": 7.032046837130442,
"formula_full": "Li16 Mn16 F48",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -508.61501001,
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"updated_at": "2021-11-28T01:36:42.626000Z",
"spacegroup": 88
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{
"id": "mp-1041250",
"created_at": "2022-09-04T14:44:42.288683Z",
"structure_string": "Be12 Si12 Sb8 O48\n1.0\n8.264293 0.000000 0.000000\n0.000000 8.281207 0.000000\n0.000000 8.061887 14.366208\nBe Si Sb O\n12 12 8 48\ndirect\n0.151521 0.328509 0.242749 Be\n0.336385 0.985841 0.596562 Be\n0.836385 0.014159 0.903438 Be\n0.663615 0.014159 0.403438 Be\n0.163615 0.985841 0.096562 Be\n0.835284 0.307628 0.579324 Be\n0.335284 0.692372 0.920676 Be\n0.164716 0.692372 0.420676 Be\n0.664716 0.307628 0.079324 Be\n0.348479 0.328509 0.742749 Be\n0.848479 0.671491 0.757251 Be\n0.651521 0.671491 0.257251 Be\n0.772336 0.326265 0.240563 Si\n0.272336 0.673735 0.259437 Si\n0.227664 0.673735 0.759437 Si\n0.727664 0.326265 0.740563 Si\n0.282898 0.307448 0.084871 Si\n0.782898 0.692552 0.415129 Si\n0.717102 0.692552 0.915129 Si\n0.217102 0.307448 0.584871 Si\n0.789682 0.976355 0.093508 Si\n0.289682 0.023645 0.406492 Si\n0.210318 0.023645 0.906492 Si\n0.710318 0.976355 0.593508 Si\n0.503880 0.353088 0.907707 Sb\n0.996120 0.353088 0.407707 Sb\n0.496120 0.646912 0.092293 Sb\n0.003880 0.646912 0.592293 Sb\n0.447393 0.671402 0.582328 Sb\n0.947393 0.328598 0.917672 Sb\n0.552607 0.328598 0.417672 Sb\n0.052607 0.671402 0.082328 Sb\n0.836626 0.792631 0.956277 O\n0.959898 0.391035 0.207618 O\n0.459898 0.608965 0.292382 O\n0.040102 0.608965 0.792382 O\n0.540102 0.391035 0.707618 O\n0.469537 0.278317 0.049080 O\n0.969537 0.721683 0.450920 O\n0.530463 0.721683 0.950920 O\n0.030463 0.278317 0.549080 O\n0.975753 0.887537 0.111200 O\n0.475753 0.112463 0.388800 O\n0.024247 0.112463 0.888800 O\n0.832880 0.791730 0.640791 O\n0.332880 0.208270 0.859209 O\n0.167120 0.208270 0.359209 O\n0.667120 0.791730 0.140791 O\n0.336626 0.207369 0.543723 O\n0.524247 0.887537 0.611200 O\n0.663374 0.792631 0.456277 O\n0.163374 0.207369 0.043723 O\n0.264384 0.908685 0.523223 O\n0.344346 0.585165 0.857449 O\n0.155654 0.585165 0.357449 O\n0.655654 0.414835 0.142551 O\n0.258618 0.887447 0.188656 O\n0.758618 0.112553 0.311344 O\n0.741382 0.112553 0.811344 O\n0.241382 0.887447 0.688656 O\n0.263054 0.257313 0.190876 O\n0.763054 0.742687 0.309124 O\n0.736946 0.742687 0.809124 O\n0.236946 0.257313 0.690876 O\n0.765211 0.128230 0.124775 O\n0.265211 0.871770 0.375225 O\n0.234789 0.871770 0.875225 O\n0.734789 0.128230 0.624775 O\n0.206329 0.557314 0.205732 O\n0.706329 0.442686 0.294268 O\n0.793671 0.442686 0.794268 O\n0.293671 0.557314 0.705732 O\n0.269389 0.540086 0.025645 O\n0.769389 0.459914 0.474355 O\n0.730611 0.459914 0.974355 O\n0.230611 0.540086 0.525645 O\n0.235616 0.908685 0.023223 O\n0.735616 0.091315 0.476777 O\n0.764384 0.091315 0.976777 O\n0.844346 0.414835 0.642551 O\n",
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"elements": [
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"volume_molar": 7.4012046350743965,
"formula_full": "Be12 Si12 Sb8 O48",
"formula_reduced": "Be3Si3(SbO6)2",
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"energy": -595.78643944,
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"spacegroup": 14
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{
"id": "mp-1209643",
"created_at": "2022-09-04T14:44:31.436840Z",
"structure_string": "Sm12 Sc8 Fe12 O48\n1.0\n-6.398715 6.398715 6.398715\n6.398715 -6.398715 6.398715\n6.398715 6.398715 -6.398715\nSm Sc Fe O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Sm\n0.750000 0.625000 0.875000 Sm\n0.750000 0.125000 0.375000 Sm\n0.125000 0.250000 0.375000 Sm\n0.375000 0.750000 0.125000 Sm\n0.250000 0.875000 0.625000 Sm\n0.875000 0.750000 0.625000 Sm\n0.625000 0.250000 0.875000 Sm\n0.375000 0.125000 0.250000 Sm\n0.625000 0.875000 0.750000 Sm\n0.125000 0.375000 0.750000 Sm\n0.875000 0.625000 0.250000 Sm\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Fe\n0.750000 0.375000 0.625000 Fe\n0.750000 0.875000 0.125000 Fe\n0.375000 0.250000 0.625000 Fe\n0.625000 0.750000 0.375000 Fe\n0.250000 0.125000 0.875000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.250000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.875000 0.125000 0.750000 Fe\n0.125000 0.875000 0.250000 Fe\n0.470756 0.374665 0.289967 O\n0.529244 0.625335 0.710033 O\n0.584698 0.180789 0.210033 O\n0.915302 0.125335 0.596091 O\n0.289967 0.470756 0.374665 O\n0.319211 0.915302 0.289967 O\n0.415302 0.819211 0.789967 O\n0.084698 0.874665 0.403909 O\n0.710033 0.529244 0.625335 O\n0.680789 0.084698 0.710033 O\n0.029244 0.319211 0.903909 O\n0.210033 0.584698 0.180789 O\n0.125335 0.029244 0.210033 O\n0.970756 0.680789 0.096091 O\n0.789967 0.415302 0.819211 O\n0.874665 0.970756 0.789967 O\n0.596091 0.915302 0.125335 O\n0.180789 0.470756 0.596091 O\n0.403909 0.084698 0.874665 O\n0.819211 0.529244 0.403909 O\n0.903909 0.029244 0.319211 O\n0.374665 0.584698 0.903909 O\n0.096091 0.970756 0.680789 O\n0.625335 0.415302 0.096091 O\n0.374665 0.289967 0.470756 O\n0.584698 0.903909 0.374665 O\n0.625335 0.710033 0.529244 O\n0.415302 0.096091 0.625335 O\n0.125335 0.596091 0.915302 O\n0.029244 0.210033 0.125335 O\n0.874665 0.403909 0.084698 O\n0.970756 0.789967 0.874665 O\n0.319211 0.903909 0.029244 O\n0.915302 0.289967 0.319211 O\n0.680789 0.096091 0.970756 O\n0.084698 0.710033 0.680789 O\n0.180789 0.210033 0.584698 O\n0.470756 0.596091 0.180789 O\n0.819211 0.789967 0.415302 O\n0.529244 0.403909 0.819211 O\n0.289967 0.319211 0.915302 O\n0.710033 0.680789 0.084698 O\n0.210033 0.125335 0.029244 O\n0.789967 0.874665 0.970756 O\n0.903909 0.374665 0.584698 O\n0.096091 0.625335 0.415302 O\n0.596091 0.180789 0.470756 O\n0.403909 0.819211 0.529244 O\n",
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"elements": [
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"formula_full": "Sm12 Sc8 Fe12 O48",
"formula_reduced": "Sm3Sc2(FeO4)3",
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{
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