HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=152",
"results": [
{
"id": "mp-775189",
"created_at": "2022-09-04T14:47:05.982095Z",
"structure_string": "Li12 Mn6 Fe6 P12 O48\n1.0\n6.130398 0.000000 0.000000\n0.000000 10.506304 0.000000\n0.000000 0.018900 14.296164\nLi Mn Fe P O\n12 6 6 12 48\ndirect\n0.251257 0.000711 0.000059 Li\n0.748743 0.000711 0.000059 Li\n0.250971 0.499721 0.166604 Li\n0.749029 0.499721 0.166604 Li\n0.250862 0.000163 0.333392 Li\n0.749138 0.000163 0.333392 Li\n0.251077 0.499955 0.500143 Li\n0.748923 0.499955 0.500143 Li\n0.250874 0.000529 0.666723 Li\n0.749126 0.000529 0.666723 Li\n0.251271 0.499817 0.833249 Li\n0.748729 0.499817 0.833249 Li\n0.000000 0.718393 0.008275 Mn\n0.000000 0.218670 0.158223 Mn\n0.500000 0.781246 0.174885 Mn\n0.000000 0.718723 0.341837 Mn\n0.000000 0.218477 0.491601 Mn\n0.000000 0.718309 0.675092 Mn\n0.500000 0.281503 0.324397 Fe\n0.500000 0.781590 0.508948 Fe\n0.500000 0.281500 0.657872 Fe\n0.000000 0.218331 0.825451 Fe\n0.500000 0.781777 0.842020 Fe\n0.500000 0.281354 0.990673 Fe\n0.500000 0.592163 0.028409 P\n0.500000 0.094416 0.137353 P\n0.000000 0.907661 0.195816 P\n0.000000 0.406847 0.305075 P\n0.500000 0.592651 0.363117 P\n0.500000 0.093477 0.470676 P\n0.000000 0.906853 0.528131 P\n0.000000 0.405709 0.638983 P\n0.500000 0.593482 0.695831 P\n0.500000 0.093969 0.804661 P\n0.000000 0.907836 0.861002 P\n0.000000 0.406013 0.971156 P\n0.500000 0.454573 0.068948 O\n0.298664 0.661598 0.073242 O\n0.701336 0.661598 0.073242 O\n0.000000 0.404231 0.078388 O\n0.000000 0.904647 0.087935 O\n0.298768 0.163814 0.092052 O\n0.701232 0.163814 0.092052 O\n0.500000 0.956840 0.096388 O\n0.000000 0.044300 0.237072 O\n0.798608 0.837583 0.239902 O\n0.201392 0.837583 0.239902 O\n0.500000 0.097056 0.244728 O\n0.500000 0.596111 0.255484 O\n0.797180 0.336603 0.261728 O\n0.202820 0.336603 0.261728 O\n0.000000 0.543269 0.262493 O\n0.500000 0.454928 0.403332 O\n0.299102 0.662846 0.407927 O\n0.700898 0.662846 0.407927 O\n0.000000 0.404885 0.412630 O\n0.000000 0.904953 0.420892 O\n0.700953 0.162895 0.425506 O\n0.299047 0.162895 0.425506 O\n0.500000 0.955378 0.430905 O\n0.000000 0.043025 0.570683 O\n0.797108 0.836299 0.571651 O\n0.202892 0.836299 0.571651 O\n0.500000 0.097291 0.578653 O\n0.500000 0.597547 0.588253 O\n0.202979 0.336186 0.595145 O\n0.797021 0.336186 0.595145 O\n0.000000 0.542367 0.597097 O\n0.500000 0.455361 0.735872 O\n0.299127 0.663042 0.741253 O\n0.700873 0.663042 0.741253 O\n0.000000 0.402348 0.746818 O\n0.000000 0.904485 0.753681 O\n0.702686 0.163685 0.760062 O\n0.297314 0.163685 0.760062 O\n0.500000 0.956354 0.764126 O\n0.000000 0.044921 0.902356 O\n0.797428 0.837606 0.905110 O\n0.202572 0.837606 0.905110 O\n0.500000 0.097236 0.912225 O\n0.500000 0.596930 0.920675 O\n0.202598 0.335587 0.927185 O\n0.797402 0.335587 0.927185 O\n0.000000 0.542736 0.929012 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.404173098933302,
"density_atomic": 0.09122652470916176,
"volume": 920.7848294977742,
"volume_molar": 6.601304586795473,
"formula_full": "Li12 Mn6 Fe6 P12 O48",
"formula_reduced": "Li2MnFe(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -645.7265622699999,
"energy_per_atom": -7.687220979404761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -589.20656227,
"band_gap": 3.0175,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9999968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.235000Z",
"spacegroup": 6
},
{
"id": "mp-766800",
"created_at": "2022-09-04T14:43:05.042697Z",
"structure_string": "Li6 Fe12 P12 O48\n1.0\n8.179025 0.000000 0.000000\n-0.070308 8.882882 0.000000\n-0.096679 -0.074009 15.249962\nLi Fe P O\n6 12 12 48\ndirect\n0.055413 0.227180 0.904744 Li\n0.303906 0.256955 0.250705 Li\n0.566779 0.249248 0.589776 Li\n0.689142 0.745665 0.751189 Li\n0.945959 0.774632 0.097481 Li\n0.055488 0.767237 0.441080 Li\n0.267801 0.044777 0.093743 Fe\n0.205215 0.078307 0.726539 Fe\n0.263665 0.106206 0.432612 Fe\n0.780632 0.382569 0.072658 Fe\n0.726997 0.403468 0.769885 Fe\n0.783722 0.449857 0.403593 Fe\n0.220484 0.548187 0.601126 Fe\n0.284986 0.598769 0.229870 Fe\n0.220525 0.616038 0.923941 Fe\n0.733437 0.887644 0.570684 Fe\n0.785250 0.921704 0.272836 Fe\n0.728169 0.956872 0.907795 Fe\n0.671557 0.045800 0.095970 P\n0.826326 0.086574 0.727575 P\n0.664745 0.118667 0.427031 P\n0.161636 0.394668 0.076095 P\n0.334156 0.405049 0.774037 P\n0.164586 0.440839 0.408948 P\n0.839075 0.559291 0.591856 P\n0.675324 0.590215 0.224941 P\n0.840669 0.607459 0.923028 P\n0.332547 0.878558 0.574960 P\n0.162041 0.916247 0.272377 P\n0.326381 0.953903 0.902439 P\n0.344992 0.026025 0.633138 O\n0.496177 0.017728 0.886107 O\n0.220734 0.054256 0.963016 O\n0.248201 0.066415 0.297498 O\n0.774636 0.076461 0.504605 O\n0.765258 0.066863 0.185283 O\n0.857366 0.101776 0.828339 O\n0.993808 0.090865 0.679277 O\n0.497739 0.172193 0.462936 O\n0.659707 0.206155 0.053914 O\n0.718774 0.217568 0.693605 O\n0.744907 0.248727 0.373002 O\n0.252931 0.271957 0.127887 O\n0.223632 0.263588 0.792954 O\n0.123813 0.285997 0.446125 O\n0.997497 0.323826 0.038799 O\n0.499694 0.393608 0.817697 O\n0.351946 0.415653 0.670983 O\n0.262444 0.430398 0.323325 O\n0.260473 0.441837 0.992955 O\n0.771157 0.452689 0.189311 O\n0.736139 0.456867 0.527285 O\n0.002683 0.480362 0.614826 O\n0.879677 0.469949 0.864800 O\n0.126242 0.533205 0.133439 O\n0.001039 0.529813 0.391546 O\n0.259506 0.539712 0.478354 O\n0.240600 0.546501 0.806302 O\n0.740704 0.558115 0.004870 O\n0.739188 0.578754 0.676676 O\n0.663873 0.574546 0.326717 O\n0.508914 0.599846 0.181628 O\n0.005014 0.677664 0.959730 O\n0.879094 0.710480 0.545735 O\n0.780090 0.736049 0.206388 O\n0.748133 0.729754 0.872013 O\n0.249862 0.752588 0.631355 O\n0.262514 0.781711 0.302212 O\n0.340520 0.792631 0.943579 O\n0.502190 0.830541 0.547511 O\n0.996639 0.906212 0.326304 O\n0.121284 0.913320 0.172196 O\n0.229738 0.933199 0.813945 O\n0.217336 0.911378 0.496151 O\n0.741615 0.934896 0.704608 O\n0.779624 0.944364 0.037001 O\n0.500643 0.982225 0.110535 O\n0.642931 0.983018 0.362280 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.7748218107035423,
"density_atomic": 0.0703996358221169,
"volume": 1107.9602769123323,
"volume_molar": 8.554221466736722,
"formula_full": "Li6 Fe12 P12 O48",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -599.40737372,
"energy_per_atom": -7.6847099194871795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -539.35937372,
"band_gap": 1.4736000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9999426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.714000Z",
"spacegroup": 1
},
{
"id": "mp-1277753",
"created_at": "2022-09-04T14:40:01.718299Z",
"structure_string": "Ca2 Mn14 O24\n1.0\n-0.006081 -7.636035 -0.008382\n-0.011419 -0.008037 -7.432140\n7.436084 0.005664 0.010656\nCa Mn O\n2 14 24\ndirect\n0.999784 0.998697 0.002983 Ca\n0.500708 0.501603 0.496387 Ca\n0.998597 0.499373 0.506002 Mn\n0.497988 0.998998 0.496343 Mn\n0.499123 0.498766 0.001557 Mn\n0.750683 0.750162 0.750086 Mn\n0.749888 0.249452 0.249565 Mn\n0.250410 0.750250 0.249820 Mn\n0.249355 0.250196 0.750134 Mn\n0.501180 0.000541 0.990794 Mn\n0.001705 0.501122 0.004295 Mn\n0.001228 0.001770 0.499103 Mn\n0.250844 0.249577 0.249881 Mn\n0.250163 0.749797 0.750055 Mn\n0.749693 0.250058 0.750125 Mn\n0.749602 0.750736 0.249931 Mn\n0.983940 0.690531 0.825084 O\n0.517073 0.182223 0.314861 O\n0.515091 0.810882 0.676265 O\n0.982340 0.316789 0.184762 O\n0.483674 0.193423 0.670337 O\n0.016971 0.692679 0.178393 O\n0.017010 0.306561 0.829916 O\n0.483628 0.806923 0.322896 O\n0.175879 0.986038 0.311581 O\n0.676904 0.502021 0.808428 O\n0.324420 0.513592 0.188453 O\n0.823283 0.998333 0.692411 O\n0.323053 0.498971 0.806192 O\n0.831203 0.015113 0.306594 O\n0.176943 0.000798 0.694841 O\n0.669046 0.485039 0.193173 O\n0.694909 0.177106 0.999660 O\n0.191583 0.675328 0.498355 O\n0.805592 0.322877 0.499812 O\n0.307626 0.824380 0.001986 O\n0.179593 0.317826 0.514847 O\n0.685231 0.821307 0.985565 O\n0.318703 0.181172 0.984433 O\n0.815352 0.678990 0.514092 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.852710788119044,
"density_atomic": 0.09478413391877168,
"volume": 422.0115576967691,
"volume_molar": 6.353532506992012,
"formula_full": "Ca2 Mn14 O24",
"formula_reduced": "CaMn7O12",
"formula_anonymous": "AB7C12",
"energy": -335.46503441000004,
"energy_per_atom": -8.386625860250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.62503441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9998901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.668000Z",
"spacegroup": 2
},
{
"id": "mp-531901",
"created_at": "2022-09-04T14:47:29.695230Z",
"structure_string": "Ti11 Fe13 O36\n1.0\n-5.595201 0.000000 0.000000\n-0.139999 -10.328109 0.000000\n1.627527 2.474276 11.329662\nTi Fe O\n11 13 36\ndirect\n0.827520 0.061232 0.237655 Ti\n0.670440 0.692695 0.764916 Ti\n0.670896 0.192297 0.764437 Ti\n0.994074 0.140668 0.572506 Ti\n0.343375 0.520313 0.093933 Ti\n0.661657 0.476468 0.900777 Ti\n0.009664 0.857153 0.436706 Ti\n0.326353 0.316071 0.239064 Ti\n0.333135 0.804967 0.230430 Ti\n0.985667 0.637311 0.568635 Ti\n0.652677 0.977537 0.902860 Ti\n0.337848 0.023634 0.097682 Fe\n0.015067 0.359428 0.431327 Fe\n0.498855 0.392607 0.568465 Fe\n0.505801 0.107415 0.428303 Fe\n0.163115 0.223668 0.904749 Fe\n0.158731 0.728351 0.905936 Fe\n0.172579 0.439764 0.760973 Fe\n0.835634 0.557202 0.238511 Fe\n0.834078 0.271200 0.094875 Fe\n0.840368 0.774878 0.097417 Fe\n0.492556 0.894118 0.572224 Fe\n0.503923 0.611011 0.428432 Fe\n0.169589 0.938131 0.764100 Fe\n0.862359 0.173267 0.388011 O\n0.074820 0.129401 0.171563 O\n0.234193 0.028617 0.507807 O\n0.352784 0.277556 0.390032 O\n0.527921 0.023302 0.738258 O\n0.529391 0.522147 0.739026 O\n0.659882 0.219596 0.609037 O\n0.761425 0.476988 0.497191 O\n0.898971 0.359310 0.840094 O\n0.015234 0.615778 0.725877 O\n0.015567 0.111190 0.723675 O\n0.199968 0.352680 0.072911 O\n0.185957 0.846022 0.073537 O\n0.140309 0.308977 0.593457 O\n0.318302 0.053754 0.938225 O\n0.318180 0.551587 0.940564 O\n0.434337 0.304509 0.825888 O\n0.433812 0.804705 0.828922 O\n0.561440 0.191626 0.176548 O\n0.577484 0.696691 0.173006 O\n0.676749 0.448989 0.056565 O\n0.687128 0.953615 0.061508 O\n0.857393 0.692544 0.402817 O\n0.805487 0.644729 0.927873 O\n0.803583 0.146716 0.930264 O\n0.991670 0.384888 0.266861 O\n0.980588 0.906274 0.277719 O\n0.115120 0.637787 0.163978 O\n0.228161 0.531794 0.504913 O\n0.339712 0.781247 0.387789 O\n0.478833 0.478282 0.262719 O\n0.489924 0.975125 0.259857 O\n0.648582 0.723340 0.610372 O\n0.769601 0.973158 0.494996 O\n0.890834 0.863126 0.839878 O\n0.130697 0.812564 0.593349 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.637572351669556,
"density_atomic": 0.09164268215447909,
"volume": 654.7167606777369,
"volume_molar": 6.571327484554274,
"formula_full": "Ti11 Fe13 O36",
"formula_reduced": "Ti11Fe13O36",
"formula_anonymous": "A11B13C36",
"energy": -532.53026239,
"energy_per_atom": -8.875504373166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.47026239,
"band_gap": 1.7464,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9998229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.744000Z",
"spacegroup": 1
},
{
"id": "mp-1218679",
"created_at": "2022-09-04T14:43:22.308925Z",
"structure_string": "Sr2 Cr18 Ga6 O38\n1.0\n2.956259 -5.120391 0.000000\n2.956259 5.120391 0.000000\n0.000000 0.000000 23.040825\nSr Cr Ga O\n2 18 6 38\ndirect\n0.666667 0.333333 0.249406 Sr\n0.333333 0.666667 0.749406 Sr\n0.831661 0.663321 0.392284 Cr\n0.831661 0.168339 0.392284 Cr\n0.336679 0.168339 0.392284 Cr\n0.167690 0.335379 0.608053 Cr\n0.167690 0.832310 0.608053 Cr\n0.664621 0.832310 0.608053 Cr\n0.168339 0.336679 0.892284 Cr\n0.168339 0.831661 0.892284 Cr\n0.663321 0.831661 0.892284 Cr\n0.832310 0.664621 0.108053 Cr\n0.832310 0.167690 0.108053 Cr\n0.335379 0.167690 0.108053 Cr\n0.666667 0.333333 0.691236 Cr\n0.333333 0.666667 0.308771 Cr\n0.333333 0.666667 0.191236 Cr\n0.666667 0.333333 0.808771 Cr\n0.000000 0.000000 0.500063 Cr\n0.000000 0.000000 0.000063 Cr\n0.666667 0.333333 0.527858 Ga\n0.333333 0.666667 0.472658 Ga\n0.333333 0.666667 0.027858 Ga\n0.666667 0.333333 0.972658 Ga\n0.000000 0.000000 0.754305 Ga\n0.000000 0.000000 0.254305 Ga\n0.000000 0.000000 0.651537 O\n0.000000 0.000000 0.347922 O\n0.000000 0.000000 0.151537 O\n0.000000 0.000000 0.847922 O\n0.666667 0.333333 0.444786 O\n0.333333 0.666667 0.555247 O\n0.333333 0.666667 0.944786 O\n0.666667 0.333333 0.055247 O\n0.842889 0.685777 0.552684 O\n0.842889 0.157111 0.552684 O\n0.314223 0.157111 0.552684 O\n0.157110 0.314221 0.447177 O\n0.157110 0.842890 0.447177 O\n0.685779 0.842890 0.447177 O\n0.157111 0.314223 0.052684 O\n0.157111 0.842889 0.052684 O\n0.685777 0.842889 0.052684 O\n0.842890 0.685779 0.947177 O\n0.842890 0.157110 0.947177 O\n0.314221 0.157110 0.947177 O\n0.818406 0.636813 0.750337 O\n0.818406 0.181594 0.750337 O\n0.363187 0.181594 0.750337 O\n0.181594 0.363187 0.250337 O\n0.181594 0.818406 0.250337 O\n0.636813 0.818406 0.250337 O\n0.492896 0.985792 0.651540 O\n0.492896 0.507104 0.651540 O\n0.014208 0.507104 0.651540 O\n0.507660 0.015321 0.348557 O\n0.507660 0.492340 0.348557 O\n0.984679 0.492340 0.348557 O\n0.507104 0.014208 0.151540 O\n0.507104 0.492896 0.151540 O\n0.985792 0.492896 0.151540 O\n0.492340 0.984679 0.848557 O\n0.492340 0.507660 0.848557 O\n0.015321 0.507660 0.848557 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-O-Sr",
"density": 5.088368393491875,
"density_atomic": 0.09175005793049729,
"volume": 697.5472434958181,
"volume_molar": 6.56363701106533,
"formula_full": "Sr2 Cr18 Ga6 O38",
"formula_reduced": "SrCr9Ga3O19",
"formula_anonymous": "AB3C9D19",
"energy": -538.22202738,
"energy_per_atom": -8.4097191778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.13402738,
"band_gap": 1.9673,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9997864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.424000Z",
"spacegroup": 186
},
{
"id": "mp-1196239",
"created_at": "2022-09-04T14:39:07.051346Z",
"structure_string": "Lu6 Fe12 O24\n1.0\n-2.994087 -5.201923 0.349770\n-2.994087 5.201923 0.349770\n0.015102 0.000000 -16.906500\nLu Fe O\n6 12 24\ndirect\n0.745173 0.745173 0.239199 Lu\n0.254827 0.254827 0.760801 Lu\n0.085889 0.416300 0.253082 Lu\n0.416300 0.085889 0.253082 Lu\n0.914111 0.583700 0.746918 Lu\n0.583700 0.914111 0.746918 Lu\n0.690700 0.026061 0.070860 Fe\n0.026061 0.690700 0.070860 Fe\n0.309300 0.973939 0.929140 Fe\n0.973939 0.309300 0.929140 Fe\n0.138634 0.138634 0.426146 Fe\n0.861366 0.861366 0.573854 Fe\n0.354324 0.354324 0.070586 Fe\n0.645676 0.645676 0.929414 Fe\n0.478760 0.808839 0.428205 Fe\n0.808839 0.478760 0.428205 Fe\n0.521240 0.191161 0.571795 Fe\n0.191161 0.521240 0.571795 Fe\n0.202578 0.202578 0.552635 O\n0.797422 0.797422 0.447365 O\n0.387511 0.387511 0.190759 O\n0.612489 0.612489 0.809241 O\n0.694607 0.694607 0.065190 O\n0.305393 0.305393 0.934810 O\n0.014694 0.353314 0.055420 O\n0.353314 0.014694 0.055420 O\n0.985306 0.646686 0.944580 O\n0.646686 0.985306 0.944580 O\n0.769868 0.446581 0.310944 O\n0.446581 0.769868 0.310944 O\n0.230132 0.553419 0.689056 O\n0.553419 0.230132 0.689056 O\n0.090295 0.090295 0.308343 O\n0.909705 0.909705 0.691657 O\n0.144699 0.496770 0.440240 O\n0.496770 0.144699 0.440240 O\n0.855301 0.503230 0.559760 O\n0.503230 0.855301 0.559760 O\n0.073846 0.728399 0.188983 O\n0.728399 0.073846 0.188983 O\n0.926154 0.271601 0.811017 O\n0.271601 0.926154 0.811017 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"O"
],
"chemical_system": "Fe-Lu-O",
"density": 6.6345759564968185,
"density_atomic": 0.07975952750860817,
"volume": 526.5828586492954,
"volume_molar": 7.550371658545811,
"formula_full": "Lu6 Fe12 O24",
"formula_reduced": "Lu(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -350.84359887,
"energy_per_atom": -8.353419020714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.28359887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9996659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.493000Z",
"spacegroup": 12
},
{
"id": "mp-1180377",
"created_at": "2022-09-04T14:46:24.001102Z",
"structure_string": "Mn14 P4 O32\n1.0\n11.224155 0.000000 -0.662235\n0.000000 5.241755 0.000000\n0.559325 0.000000 10.311415\nMn P O\n14 4 32\ndirect\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.044376 0.966994 0.857349 Mn\n0.955624 0.466994 0.642651 Mn\n0.955624 0.033006 0.142651 Mn\n0.044376 0.533006 0.357349 Mn\n0.220254 0.955227 0.626234 Mn\n0.779746 0.455227 0.873766 Mn\n0.779746 0.044773 0.373766 Mn\n0.220254 0.544773 0.126234 Mn\n0.443635 0.533028 0.666312 Mn\n0.556365 0.033028 0.833688 Mn\n0.556365 0.466972 0.333688 Mn\n0.443635 0.966972 0.166312 Mn\n0.293088 0.207726 0.864697 P\n0.706912 0.707726 0.635303 P\n0.706912 0.792274 0.135303 P\n0.293088 0.292274 0.364697 P\n0.302377 0.354813 0.733270 O\n0.697623 0.854813 0.766730 O\n0.697623 0.645187 0.266730 O\n0.302377 0.145187 0.233270 O\n0.203637 0.338184 0.957884 O\n0.796363 0.838184 0.542116 O\n0.796363 0.661816 0.042116 O\n0.203637 0.161816 0.457884 O\n0.414242 0.162480 0.930885 O\n0.585758 0.662480 0.569115 O\n0.585758 0.837520 0.069115 O\n0.414242 0.337520 0.430885 O\n0.230155 0.948690 0.820848 O\n0.769845 0.448690 0.679152 O\n0.769845 0.051310 0.179152 O\n0.230155 0.551310 0.320848 O\n0.348096 0.768356 0.579591 O\n0.651904 0.268356 0.920409 O\n0.651904 0.231644 0.420409 O\n0.348096 0.731644 0.079591 O\n0.525400 0.221908 0.691133 O\n0.474600 0.721908 0.808867 O\n0.474600 0.778092 0.308867 O\n0.525400 0.278092 0.191133 O\n0.046621 0.116486 0.672869 O\n0.953379 0.616486 0.827131 O\n0.953379 0.883514 0.327131 O\n0.046621 0.383514 0.172869 O\n0.076030 0.812390 0.040142 O\n0.923970 0.312390 0.459858 O\n0.923970 0.187610 0.959858 O\n0.076030 0.687610 0.540142 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.8334667913400025,
"density_atomic": 0.0821549370900414,
"volume": 608.6061504155283,
"volume_molar": 7.3302238104080875,
"formula_full": "Mn14 P4 O32",
"formula_reduced": "Mn7(PO8)2",
"formula_anonymous": "A2B7C16",
"energy": -409.14547239,
"energy_per_atom": -8.1829094478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.80947239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9996251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.797000Z",
"spacegroup": 14
},
{
"id": "mp-1213654",
"created_at": "2022-09-04T14:41:28.928321Z",
"structure_string": "Fe12 P8 H46 O42\n1.0\n2.691029 10.745221 0.000000\n-2.691029 10.745221 0.000000\n0.000000 0.933934 20.128432\nFe P H O\n12 8 46 42\ndirect\n0.313349 0.727438 0.160703 Fe\n0.686651 0.272562 0.839297 Fe\n0.272562 0.686651 0.339297 Fe\n0.727438 0.313349 0.660703 Fe\n0.159994 0.074362 0.422054 Fe\n0.840006 0.925638 0.577946 Fe\n0.925638 0.840006 0.077946 Fe\n0.074362 0.159994 0.922054 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.578861 0.619177 0.026669 P\n0.421139 0.380823 0.973331 P\n0.380823 0.421139 0.473331 P\n0.619177 0.578861 0.526669 P\n0.472853 0.317618 0.174055 P\n0.527147 0.682382 0.825945 P\n0.682382 0.527147 0.325945 P\n0.317618 0.472853 0.674055 P\n0.573187 0.753002 0.228306 H\n0.426813 0.246998 0.771694 H\n0.246998 0.426813 0.271694 H\n0.753002 0.573187 0.728306 H\n0.351739 0.070956 0.143347 H\n0.648261 0.929044 0.856653 H\n0.929044 0.648261 0.356653 H\n0.070956 0.351739 0.643347 H\n0.848524 0.129640 0.121380 H\n0.151476 0.870360 0.878620 H\n0.870360 0.151476 0.378620 H\n0.129640 0.848524 0.621380 H\n0.848506 0.936975 0.319746 H\n0.151494 0.063025 0.680254 H\n0.063025 0.151494 0.180254 H\n0.936975 0.848506 0.819746 H\n0.294075 0.200530 0.121335 H\n0.705925 0.799470 0.878665 H\n0.799470 0.705925 0.378665 H\n0.200530 0.294075 0.621335 H\n0.954593 0.045407 0.250000 H\n0.045407 0.954593 0.750000 H\n0.543088 0.935015 0.267795 H\n0.456912 0.064985 0.732205 H\n0.064985 0.456912 0.232205 H\n0.935015 0.543088 0.767795 H\n0.387542 0.012136 0.490353 H\n0.612458 0.987864 0.509647 H\n0.987864 0.612458 0.009647 H\n0.012136 0.387542 0.990353 H\n0.119261 0.159120 0.163616 H\n0.880739 0.840880 0.836384 H\n0.840880 0.880739 0.336384 H\n0.159120 0.119261 0.663616 H\n0.518406 0.232738 0.298670 H\n0.481594 0.767262 0.701330 H\n0.767262 0.481594 0.201330 H\n0.232738 0.518406 0.798670 H\n0.248818 0.309820 0.101923 H\n0.751182 0.690180 0.898077 H\n0.690180 0.751182 0.398077 H\n0.309820 0.248818 0.601923 H\n0.477402 0.997228 0.234521 H\n0.522598 0.002772 0.765479 H\n0.002772 0.522598 0.265479 H\n0.997228 0.477402 0.734521 H\n0.222992 0.172393 0.468157 O\n0.777008 0.827607 0.531843 O\n0.827607 0.777008 0.031843 O\n0.172393 0.222992 0.968157 O\n0.572384 0.358349 0.179580 O\n0.427616 0.641651 0.820420 O\n0.641651 0.427616 0.320420 O\n0.358349 0.572384 0.679580 O\n0.037018 0.991214 0.400345 O\n0.962982 0.008786 0.599655 O\n0.008786 0.962982 0.099655 O\n0.991214 0.037018 0.900345 O\n0.654620 0.685194 0.012353 O\n0.345380 0.314806 0.987647 O\n0.314806 0.345380 0.487647 O\n0.685194 0.654620 0.512353 O\n0.632701 0.616472 0.234689 O\n0.367299 0.383528 0.765311 O\n0.383528 0.367299 0.265311 O\n0.616472 0.632701 0.734689 O\n0.680113 0.178921 0.009285 O\n0.319887 0.821079 0.990715 O\n0.821079 0.319887 0.490715 O\n0.178921 0.680113 0.509285 O\n0.135593 0.864407 0.250000 O\n0.864407 0.135593 0.750000 O\n0.345980 0.793264 0.498549 O\n0.654020 0.206736 0.501451 O\n0.206736 0.654020 0.001451 O\n0.793264 0.345980 0.998549 O\n0.671126 0.047632 0.163719 O\n0.328874 0.952368 0.836282 O\n0.952368 0.328874 0.336282 O\n0.047632 0.671126 0.663719 O\n0.546775 0.619358 0.102410 O\n0.453225 0.380642 0.897590 O\n0.380642 0.453225 0.397590 O\n0.619358 0.546775 0.602410 O\n0.464469 0.791790 0.351707 O\n0.535531 0.208210 0.648293 O\n0.208210 0.535531 0.148293 O\n0.791790 0.464469 0.851707 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.3341589709198525,
"density_atomic": 0.09277908494853855,
"volume": 1164.0554556008392,
"volume_molar": 6.4908387093279485,
"formula_full": "Fe12 P8 H46 O42",
"formula_reduced": "Fe6P4H23O21",
"formula_anonymous": "A4B6C21D23",
"energy": -643.41133976,
"energy_per_atom": -5.957512405185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.48533976,
"band_gap": 1.5143,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9995881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.499000Z",
"spacegroup": 15
},
{
"id": "mp-768389",
"created_at": "2022-09-04T14:47:43.973742Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n12.345305 0.000000 0.000000\n0.000000 6.714170 0.000000\n0.000000 1.111721 10.860638\nLi Mn P O\n6 12 12 48\ndirect\n0.250220 0.251481 0.250928 Li\n0.749780 0.251481 0.750928 Li\n0.761431 0.000000 0.250000 Li\n0.238569 0.000000 0.750000 Li\n0.250220 0.748519 0.249072 Li\n0.749780 0.748519 0.749072 Li\n0.408218 0.663537 0.971928 Mn\n0.591782 0.663537 0.471928 Mn\n0.014470 0.500000 0.250000 Mn\n0.985530 0.500000 0.750000 Mn\n0.591782 0.336463 0.028072 Mn\n0.408218 0.336463 0.528072 Mn\n0.091105 0.173081 0.974878 Mn\n0.908895 0.173081 0.474878 Mn\n0.480153 0.000000 0.250000 Mn\n0.519847 0.000000 0.750000 Mn\n0.908895 0.826919 0.025122 Mn\n0.091105 0.826919 0.525122 Mn\n0.141660 0.642501 0.987917 P\n0.858340 0.642501 0.487917 P\n0.459260 0.500000 0.250000 P\n0.540740 0.500000 0.750000 P\n0.858340 0.357499 0.012083 P\n0.141660 0.357499 0.512083 P\n0.357395 0.140327 0.986060 P\n0.642605 0.140327 0.486060 P\n0.040193 0.000000 0.250000 P\n0.959807 0.000000 0.750000 P\n0.642605 0.859673 0.013940 P\n0.357395 0.859673 0.513940 P\n0.249653 0.705305 0.926108 O\n0.750347 0.705305 0.426108 O\n0.469965 0.666945 0.797514 O\n0.530035 0.666945 0.297514 O\n0.573107 0.664075 0.026977 O\n0.426893 0.664075 0.526977 O\n0.379731 0.608640 0.154372 O\n0.620269 0.608640 0.654372 O\n0.153181 0.566771 0.125335 O\n0.846819 0.566771 0.625335 O\n0.914755 0.515361 0.085193 O\n0.085245 0.515361 0.585193 O\n0.085245 0.484639 0.914807 O\n0.914755 0.484639 0.414807 O\n0.846819 0.433229 0.874665 O\n0.153181 0.433229 0.374665 O\n0.620269 0.391360 0.845628 O\n0.379731 0.391360 0.345628 O\n0.426893 0.335925 0.973023 O\n0.573107 0.335925 0.473023 O\n0.530035 0.333055 0.202486 O\n0.469965 0.333055 0.702486 O\n0.750347 0.294695 0.073892 O\n0.249653 0.294695 0.573892 O\n0.244552 0.177243 0.921971 O\n0.755448 0.177243 0.421971 O\n0.033916 0.163746 0.797087 O\n0.966084 0.163746 0.297087 O\n0.933595 0.164689 0.024693 O\n0.066405 0.164689 0.524693 O\n0.119831 0.109220 0.155047 O\n0.880169 0.109220 0.655047 O\n0.344716 0.066533 0.123477 O\n0.655284 0.066533 0.623477 O\n0.585405 0.013563 0.089376 O\n0.414595 0.013563 0.589376 O\n0.414595 0.986437 0.910624 O\n0.585405 0.986437 0.410624 O\n0.655284 0.933467 0.876523 O\n0.344716 0.933467 0.376523 O\n0.880169 0.890780 0.844953 O\n0.119831 0.890780 0.344953 O\n0.066405 0.835311 0.975307 O\n0.933595 0.835311 0.475307 O\n0.966084 0.836254 0.202913 O\n0.033916 0.836254 0.702913 O\n0.755448 0.822757 0.078029 O\n0.244552 0.822757 0.578029 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3950745738675514,
"density_atomic": 0.08664531944223593,
"volume": 900.22173733228,
"volume_molar": 6.950335919777869,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -620.45486855,
"energy_per_atom": -7.954549596794872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.46286855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.999377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.936000Z",
"spacegroup": 13
},
{
"id": "mp-777405",
"created_at": "2022-09-04T14:45:15.416288Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.299380 0.000000 0.000000\n-0.307750 10.379675 0.000000\n-2.541186 -0.143966 13.747408\nLi Mn B O\n6 12 12 36\ndirect\n0.838674 0.342280 0.001507 Li\n0.532293 0.319273 0.338216 Li\n0.535238 0.831659 0.326831 Li\n0.207271 0.337727 0.668599 Li\n0.174886 0.825798 0.661368 Li\n0.141593 0.657806 0.990712 Li\n0.959177 0.363320 0.214441 Mn\n0.939573 0.114447 0.567024 Mn\n0.720504 0.617620 0.112288 Mn\n0.636824 0.369765 0.545797 Mn\n0.712647 0.876515 0.773038 Mn\n0.411164 0.865768 0.111084 Mn\n0.568975 0.134702 0.872425 Mn\n0.258611 0.106908 0.225211 Mn\n0.381250 0.612233 0.433551 Mn\n0.283651 0.384412 0.901196 Mn\n0.094378 0.868353 0.456947 Mn\n0.033813 0.624954 0.781667 Mn\n0.956497 0.863265 0.232072 B\n0.701396 0.129155 0.106336 B\n0.941082 0.624802 0.551110 B\n0.726422 0.380198 0.771543 B\n0.384217 0.369858 0.119633 B\n0.613058 0.865541 0.553165 B\n0.393091 0.124887 0.454641 B\n0.606881 0.622918 0.889618 B\n0.272708 0.624285 0.211572 B\n0.066393 0.363735 0.441204 B\n0.268477 0.871956 0.881866 B\n0.056106 0.140757 0.792398 B\n0.874017 0.177907 0.189630 O\n0.725736 0.164791 0.016509 O\n0.001382 0.328595 0.531597 O\n0.893864 0.360893 0.357190 O\n0.886453 0.873383 0.320327 O\n0.785236 0.815869 0.150649 O\n0.978349 0.435811 0.782911 O\n0.638821 0.411189 0.120548 O\n0.872407 0.905146 0.558943 O\n0.833730 0.073606 0.803677 O\n0.501494 0.047961 0.127528 O\n0.713208 0.551643 0.527401 O\n0.784038 0.603185 0.971425 O\n0.556784 0.183893 0.535743 O\n0.436026 0.142588 0.364160 O\n0.677035 0.672089 0.806029 O\n0.430838 0.650303 0.296062 O\n0.655326 0.327603 0.856496 O\n0.329937 0.676158 0.123024 O\n0.566796 0.377556 0.684917 O\n0.324604 0.320262 0.206464 O\n0.470775 0.827568 0.461994 O\n0.201765 0.382143 0.039027 O\n0.505206 0.867299 0.633495 O\n0.322968 0.405023 0.442633 O\n0.206292 0.902717 0.220796 O\n0.460851 0.952535 0.859000 O\n0.187656 0.050517 0.477198 O\n0.047233 0.548921 0.202398 O\n0.345939 0.587141 0.888019 O\n0.219962 0.185648 0.877253 O\n0.116871 0.163902 0.704200 O\n0.035739 0.681483 0.472508 O\n0.067904 0.644531 0.642976 O\n0.110603 0.813771 0.797671 O\n0.233673 0.841604 0.972025 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.0888304218932614,
"density_atomic": 0.08727991120253852,
"volume": 756.1877537528981,
"volume_molar": 6.899801657709348,
"formula_full": "Li6 Mn12 B12 O36",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -539.8538148700001,
"energy_per_atom": -8.179603255606061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.10581487,
"band_gap": 0.2489999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9993523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.555000Z",
"spacegroup": 1
},
{
"id": "mp-645717",
"created_at": "2022-09-04T14:39:25.382365Z",
"structure_string": "Co18 Te6 O36\n1.0\n4.467486 7.460947 0.000000\n-4.467486 7.460947 0.000000\n0.000000 0.944078 10.448880\nCo Te O\n18 6 36\ndirect\n0.867705 0.178592 0.961875 Co\n0.214674 0.505831 0.269136 Co\n0.435650 0.156556 0.427533 Co\n0.821408 0.132295 0.538125 Co\n0.494169 0.785326 0.230864 Co\n0.368057 0.959975 0.947920 Co\n0.132295 0.821408 0.038125 Co\n0.631943 0.040025 0.052080 Co\n0.505831 0.214674 0.769136 Co\n0.564350 0.843444 0.572467 Co\n0.686647 0.313353 0.250000 Co\n0.785326 0.494169 0.730864 Co\n0.959975 0.368057 0.447920 Co\n0.040025 0.631943 0.552080 Co\n0.178592 0.867705 0.461875 Co\n0.156556 0.435650 0.927533 Co\n0.843444 0.564350 0.072467 Co\n0.313353 0.686647 0.750000 Co\n0.837568 0.838678 0.299394 Te\n0.838678 0.837568 0.799394 Te\n0.162432 0.161322 0.700606 Te\n0.500000 0.500000 0.500000 Te\n0.161322 0.162432 0.200606 Te\n0.500000 0.500000 0.000000 Te\n0.444078 0.415236 0.164171 O\n0.390639 0.063133 0.110780 O\n0.724585 0.776407 0.167283 O\n0.609012 0.910651 0.392823 O\n0.089349 0.390988 0.107177 O\n0.062834 0.750408 0.700754 O\n0.063133 0.390639 0.610780 O\n0.261604 0.592603 0.937738 O\n0.260608 0.944182 0.304070 O\n0.750408 0.062834 0.200754 O\n0.910651 0.609012 0.892823 O\n0.265411 0.588822 0.433774 O\n0.776407 0.724585 0.667283 O\n0.068900 0.094584 0.560437 O\n0.931100 0.905416 0.439563 O\n0.588822 0.265411 0.933774 O\n0.609361 0.936867 0.889220 O\n0.094584 0.068900 0.060437 O\n0.738396 0.407397 0.062262 O\n0.411178 0.734589 0.066226 O\n0.734589 0.411178 0.566226 O\n0.223593 0.275415 0.332717 O\n0.415236 0.444078 0.664171 O\n0.944182 0.260608 0.804070 O\n0.249592 0.937166 0.799246 O\n0.555922 0.584764 0.835829 O\n0.937166 0.249592 0.299246 O\n0.739392 0.055818 0.695930 O\n0.584764 0.555922 0.335829 O\n0.407397 0.738396 0.562262 O\n0.592603 0.261604 0.437738 O\n0.905416 0.931100 0.939563 O\n0.275415 0.223593 0.832717 O\n0.055818 0.739392 0.195930 O\n0.390988 0.089349 0.607177 O\n0.936867 0.609361 0.389220 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Co",
"Te",
"O"
],
"chemical_system": "Co-O-Te",
"density": 5.72707894121125,
"density_atomic": 0.08613791554259635,
"volume": 696.5573710723148,
"volume_molar": 6.99127756002172,
"formula_full": "Co18 Te6 O36",
"formula_reduced": "Co3TeO6",
"formula_anonymous": "AB3C6",
"energy": -410.44734492,
"energy_per_atom": -6.840789082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.23134492,
"band_gap": 1.0655000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9993212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.020000Z",
"spacegroup": 15
},
{
"id": "mp-766059",
"created_at": "2022-09-04T14:43:40.878933Z",
"structure_string": "Na6 Mn16 O32\n1.0\n0.002040 -4.361343 -4.361161\n0.000175 8.749646 -8.749279\n8.432086 -0.001840 -0.002102\nNa Mn O\n6 16 32\ndirect\n0.750141 0.000011 0.121490 Na\n0.749907 0.749156 0.373207 Na\n0.749903 0.250813 0.373159 Na\n0.250066 0.750836 0.626809 Na\n0.250071 0.249170 0.626845 Na\n0.249868 0.499973 0.878522 Na\n0.499809 0.249877 0.000113 Mn\n0.499858 0.750130 0.999975 Mn\n0.000129 0.750128 0.000000 Mn\n0.000118 0.249854 0.000122 Mn\n0.249992 0.623174 0.247929 Mn\n0.250069 0.377109 0.247735 Mn\n0.249948 0.875553 0.247716 Mn\n0.249950 0.124366 0.247732 Mn\n0.001633 0.999998 0.502541 Mn\n0.498223 0.000001 0.502554 Mn\n0.501766 0.499980 0.496966 Mn\n0.998473 0.499981 0.497007 Mn\n0.750054 0.624384 0.752740 Mn\n0.749981 0.877501 0.752144 Mn\n0.750097 0.375512 0.752744 Mn\n0.750038 0.122620 0.752109 Mn\n0.250288 0.855856 0.016799 O\n0.250302 0.647404 0.014112 O\n0.250289 0.144116 0.016823 O\n0.250326 0.352601 0.014191 O\n0.459697 0.747104 0.228940 O\n0.040303 0.747128 0.228918 O\n0.459696 0.252872 0.228933 O\n0.040277 0.252863 0.228904 O\n0.038721 0.500050 0.263259 O\n0.461332 0.500043 0.263288 O\n0.033709 0.999960 0.272781 O\n0.466267 0.999955 0.272765 O\n0.249455 0.393688 0.476010 O\n0.249642 0.893154 0.478665 O\n0.249470 0.606303 0.476031 O\n0.249645 0.106832 0.478668 O\n0.750616 0.606842 0.521286 O\n0.750300 0.893704 0.523974 O\n0.750609 0.393119 0.521290 O\n0.750318 0.106284 0.523972 O\n0.538691 0.999960 0.736682 O\n0.961221 0.999950 0.736682 O\n0.533681 0.499938 0.727240 O\n0.966386 0.499927 0.727219 O\n0.540273 0.752962 0.771051 O\n0.959681 0.752936 0.771072 O\n0.540313 0.247152 0.771072 O\n0.959678 0.247158 0.771104 O\n0.749694 0.355866 0.983202 O\n0.749688 0.644157 0.983195 O\n0.749678 0.852613 0.985878 O\n0.749661 0.147378 0.985835 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.945287343574923,
"density_atomic": 0.08391434884819544,
"volume": 643.5133054263252,
"volume_molar": 7.176532789278153,
"formula_full": "Na6 Mn16 O32",
"formula_reduced": "Na3Mn8O16",
"formula_anonymous": "A3B8C16",
"energy": -414.28513373,
"energy_per_atom": -7.671946920925926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.61313373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9989067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.230000Z",
"spacegroup": 59
}
]
}