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=updated_at&page=10206",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10204",
"results": [
{
"id": "mp-1220999",
"created_at": "2022-09-04T14:46:39.590617Z",
"structure_string": "Na3 Nd3 F12\n1.0\n6.185214 0.000000 0.000000\n3.080405 6.514261 0.000000\n3.087377 2.218319 6.130712\nNa Nd F\n3 3 12\ndirect\n0.666032 0.488670 0.160306 Na\n0.662848 0.006823 0.679773 Na\n0.331223 0.422484 0.913217 Na\n0.001933 0.996560 0.000514 Nd\n0.997998 0.498846 0.503453 Nd\n0.334890 0.920146 0.411031 Nd\n0.361966 0.544741 0.499285 F\n0.364363 0.005812 0.035179 F\n0.593761 0.707527 0.656337 F\n0.596246 0.163317 0.197403 F\n0.043822 0.278854 0.316004 F\n0.046376 0.821313 0.771042 F\n0.255699 0.625717 0.129870 F\n0.277444 0.128315 0.626803 F\n0.981532 0.379312 0.883439 F\n0.974871 0.887361 0.385383 F\n0.754446 0.733726 0.233142 F\n0.754550 0.242476 0.745819 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"Nd",
"F"
],
"chemical_system": "F-Na-Nd",
"density": 4.90510655739144,
"density_atomic": 0.07286881465003327,
"volume": 247.01925077893088,
"volume_molar": 8.264359436780342,
"formula_full": "Na3 Nd3 F12",
"formula_reduced": "NaNdF4",
"formula_anonymous": "ABC4",
"energy": -112.47130516,
"energy_per_atom": -6.248405842222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.92730516,
"band_gap": 7.0629,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.334000Z",
"spacegroup": 1
},
{
"id": "mp-684059",
"created_at": "2022-09-04T14:46:56.152756Z",
"structure_string": "Li2 Ti2 P10 O30\n1.0\n9.623925 0.000000 0.000000\n0.000000 5.250541 0.000000\n0.000000 4.107922 12.477003\nLi Ti P O\n2 2 10 30\ndirect\n0.583878 0.052605 0.570740 Li\n0.416122 0.052605 0.070740 Li\n0.992066 0.010114 0.992916 Ti\n0.007934 0.010114 0.492916 Ti\n0.016410 0.014735 0.744092 P\n0.813617 0.420482 0.085118 P\n0.485224 0.513239 0.862887 P\n0.186383 0.420482 0.585118 P\n0.983590 0.014735 0.244092 P\n0.485113 0.475257 0.645401 P\n0.820236 0.600031 0.407214 P\n0.179764 0.600031 0.907214 P\n0.514776 0.513239 0.362887 P\n0.514887 0.475257 0.145401 P\n0.938930 0.050667 0.839855 O\n0.584907 0.483876 0.254591 O\n0.415093 0.483876 0.754591 O\n0.121866 0.740615 0.985092 O\n0.888100 0.277320 0.200668 O\n0.594741 0.268603 0.659573 O\n0.115179 0.758416 0.789356 O\n0.597240 0.712416 0.841935 O\n0.405259 0.268603 0.159573 O\n0.866434 0.276300 0.007465 O\n0.500983 0.748301 0.570180 O\n0.133636 0.308184 0.935494 O\n0.853141 0.715668 0.053089 O\n0.499017 0.748301 0.070180 O\n0.402760 0.712416 0.341935 O\n0.339963 0.348393 0.604491 O\n0.884821 0.758416 0.289356 O\n0.111900 0.277320 0.700668 O\n0.058047 0.976084 0.148149 O\n0.335030 0.656689 0.896060 O\n0.878134 0.740615 0.485092 O\n0.146859 0.715668 0.553089 O\n0.660037 0.348393 0.104491 O\n0.061070 0.050667 0.339855 O\n0.941953 0.976084 0.648149 O\n0.512070 0.241481 0.441763 O\n0.487930 0.241481 0.941763 O\n0.664970 0.656689 0.396060 O\n0.133566 0.276300 0.507465 O\n0.866364 0.308184 0.435494 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.368668741497069,
"density_atomic": 0.06978886141767891,
"volume": 630.4731028160021,
"volume_molar": 8.629085842163446,
"formula_full": "Li2 Ti2 P10 O30",
"formula_reduced": "LiTi(PO3)5",
"formula_anonymous": "ABC5D15",
"energy": -339.27250737,
"energy_per_atom": -7.710738803863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.66250737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.335000Z",
"spacegroup": 7
},
{
"id": "mp-554631",
"created_at": "2022-09-04T14:46:54.585336Z",
"structure_string": "Sb8 P12 O48\n1.0\n8.871309 0.000000 0.000000\n0.000000 8.544703 0.000000\n0.000000 8.300693 12.103892\nSb P O\n8 12 48\ndirect\n0.033265 0.637176 0.614161 Sb\n0.030525 0.865119 0.883517 Sb\n0.466735 0.637176 0.114161 Sb\n0.969475 0.134881 0.116483 Sb\n0.530525 0.134881 0.616483 Sb\n0.966735 0.362824 0.385839 Sb\n0.533265 0.362824 0.885839 Sb\n0.469475 0.865119 0.383517 Sb\n0.116526 0.750294 0.353113 P\n0.618022 0.526850 0.353202 P\n0.381978 0.473150 0.646798 P\n0.257005 0.042090 0.995611 P\n0.883474 0.249706 0.646887 P\n0.757005 0.957910 0.504389 P\n0.881978 0.526850 0.853202 P\n0.742995 0.957910 0.004389 P\n0.242995 0.042090 0.495611 P\n0.616526 0.249706 0.146887 P\n0.118022 0.473150 0.146798 P\n0.383474 0.750294 0.853113 P\n0.223448 0.493980 0.686065 O\n0.904984 0.349070 0.520304 O\n0.065718 0.610269 0.322675 O\n0.664790 0.762763 0.048385 O\n0.807158 0.957917 0.101680 O\n0.861141 0.992243 0.918345 O\n0.480046 0.931309 0.789100 O\n0.934282 0.389731 0.677325 O\n0.011991 0.379302 0.249224 O\n0.374628 0.337664 0.609070 O\n0.213982 0.781466 0.826485 O\n0.556964 0.329057 0.442765 O\n0.404984 0.650930 0.979696 O\n0.192842 0.042083 0.898320 O\n0.519954 0.068691 0.210900 O\n0.835210 0.762763 0.548385 O\n0.488009 0.379302 0.749224 O\n0.307158 0.042083 0.398320 O\n0.164790 0.237237 0.451615 O\n0.565718 0.389731 0.177325 O\n0.335210 0.237237 0.951615 O\n0.786018 0.218534 0.173515 O\n0.713982 0.218534 0.673515 O\n0.361141 0.007757 0.581655 O\n0.276552 0.493980 0.186065 O\n0.511991 0.620698 0.250776 O\n0.980046 0.068691 0.710900 O\n0.138859 0.007757 0.081655 O\n0.776552 0.506020 0.313935 O\n0.443036 0.670943 0.557235 O\n0.286018 0.781466 0.326485 O\n0.625372 0.662336 0.390930 O\n0.638859 0.992243 0.418345 O\n0.988009 0.620698 0.750776 O\n0.019954 0.931309 0.289100 O\n0.943036 0.329057 0.942765 O\n0.723448 0.506020 0.813935 O\n0.095016 0.650930 0.479696 O\n0.378772 0.885898 0.061147 O\n0.692842 0.957917 0.601680 O\n0.434282 0.610269 0.822675 O\n0.595016 0.349070 0.020304 O\n0.874628 0.662336 0.890930 O\n0.621228 0.114102 0.938853 O\n0.125372 0.337664 0.109070 O\n0.056964 0.670943 0.057235 O\n0.121228 0.885898 0.561147 O\n0.878772 0.114102 0.438853 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 3.8255175070967558,
"density_atomic": 0.0741138192898896,
"volume": 917.507701688184,
"volume_molar": 8.125530188162257,
"formula_full": "Sb8 P12 O48",
"formula_reduced": "Sb2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -492.55449278,
"energy_per_atom": -7.243448423235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.57849278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9979691,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.340000Z",
"spacegroup": 14
},
{
"id": "mp-1190612",
"created_at": "2022-09-04T14:47:00.190469Z",
"structure_string": "U4 Mn4 B16\n1.0\n3.432765 0.000000 0.000000\n0.000000 5.849136 0.000000\n0.000000 0.000000 11.356088\nU Mn B\n4 4 16\ndirect\n0.000000 0.626235 0.349662 U\n0.000000 0.373765 0.650338 U\n0.000000 0.126235 0.150338 U\n0.000000 0.873765 0.849662 U\n0.000000 0.635038 0.090894 Mn\n0.000000 0.364962 0.909106 Mn\n0.000000 0.135038 0.409106 Mn\n0.000000 0.864962 0.590894 Mn\n0.500000 0.783121 0.187170 B\n0.500000 0.216879 0.812830 B\n0.500000 0.283121 0.312830 B\n0.500000 0.716879 0.687170 B\n0.500000 0.864119 0.033528 B\n0.500000 0.135881 0.966472 B\n0.500000 0.364119 0.466472 B\n0.500000 0.635881 0.533528 B\n0.500000 0.885850 0.454218 B\n0.500000 0.114150 0.545782 B\n0.500000 0.385850 0.045782 B\n0.500000 0.614150 0.954218 B\n0.500000 0.973260 0.308660 B\n0.500000 0.026740 0.691340 B\n0.500000 0.473260 0.191340 B\n0.500000 0.526740 0.808660 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"U",
"Mn",
"B"
],
"chemical_system": "B-Mn-U",
"density": 9.793916721197645,
"density_atomic": 0.10525596069375952,
"volume": 228.01559020327224,
"volume_molar": 5.721424915327427,
"formula_full": "U4 Mn4 B16",
"formula_reduced": "UMnB4",
"formula_anonymous": "ABC4",
"energy": -202.80442437,
"energy_per_atom": -8.45018434875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.80442437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9626097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.343000Z",
"spacegroup": 55
},
{
"id": "mp-1113919",
"created_at": "2022-09-04T14:46:58.075695Z",
"structure_string": "Na2 Li1 Gd1 Cl6\n1.0\n0.000000 5.165385 5.165385\n5.165385 0.000000 5.165385\n5.165385 5.165385 0.000000\nNa Li Gd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Gd\n0.744135 0.255865 0.255865 Cl\n0.255865 0.255865 0.744135 Cl\n0.255865 0.744135 0.744135 Cl\n0.255865 0.744135 0.255865 Cl\n0.744135 0.255865 0.744135 Cl\n0.744135 0.744135 0.255865 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Gd",
"Cl"
],
"chemical_system": "Cl-Gd-Li-Na",
"density": 2.5476333500613006,
"density_atomic": 0.03627955180928762,
"volume": 275.63736323335684,
"volume_molar": 16.59927000106524,
"formula_full": "Na2 Li1 Gd1 Cl6",
"formula_reduced": "Na2LiGdCl6",
"formula_anonymous": "ABC2D6",
"energy": -52.08871432,
"energy_per_atom": -5.2088714320000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.40471432,
"band_gap": 2.9065000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.345000Z",
"spacegroup": 225
},
{
"id": "mp-3022",
"created_at": "2022-09-04T14:46:55.097568Z",
"structure_string": "Tb1 B1 Pd3\n1.0\n4.327708 0.000000 0.000000\n0.000000 4.327708 0.000000\n0.000000 0.000000 4.327708\nTb B Pd\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tb",
"B",
"Pd"
],
"chemical_system": "B-Pd-Tb",
"density": 10.017996233431402,
"density_atomic": 0.06168735561290223,
"volume": 81.0538877914589,
"volume_molar": 9.762358428508222,
"formula_full": "Tb1 B1 Pd3",
"formula_reduced": "TbBPd3",
"formula_anonymous": "ABC3",
"energy": -29.9543884,
"energy_per_atom": -5.99087768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.9543884,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.77e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.349000Z",
"spacegroup": 221
},
{
"id": "mp-975577",
"created_at": "2022-09-04T14:46:56.234367Z",
"structure_string": "K6 La2 As4 O16\n1.0\n5.927271 0.000000 0.000000\n0.000000 7.688818 0.000000\n0.000000 0.290989 10.078185\nK La As O\n6 2 4 16\ndirect\n0.509166 0.010662 0.808782 K\n0.009166 0.989338 0.191218 K\n0.511228 0.859569 0.404195 K\n0.011228 0.140431 0.595805 K\n0.497495 0.315335 0.082505 K\n0.997495 0.684665 0.917495 K\n0.992022 0.490263 0.292499 La\n0.492022 0.509737 0.707501 La\n0.998048 0.253075 0.915637 As\n0.498048 0.746925 0.084363 As\n0.518509 0.298187 0.426660 As\n0.018509 0.701813 0.573340 As\n0.486604 0.966814 0.097872 O\n0.986604 0.033186 0.902128 O\n0.071920 0.483593 0.555711 O\n0.571920 0.516407 0.444289 O\n0.998371 0.788009 0.413998 O\n0.498371 0.211991 0.586002 O\n0.776562 0.747221 0.661759 O\n0.276562 0.252779 0.338241 O\n0.251526 0.782639 0.654292 O\n0.751526 0.217361 0.345708 O\n0.744915 0.667164 0.155567 O\n0.244915 0.332836 0.844433 O\n0.271817 0.652039 0.168505 O\n0.771817 0.347961 0.831495 O\n0.490427 0.680669 0.921942 O\n0.990427 0.319331 0.078058 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"La",
"As",
"O"
],
"chemical_system": "As-K-La-O",
"density": 3.8614924399625554,
"density_atomic": 0.060962299488543197,
"volume": 459.30025991329467,
"volume_molar": 9.878467201080165,
"formula_full": "K6 La2 As4 O16",
"formula_reduced": "K3La(AsO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -182.07609836,
"energy_per_atom": -6.502717798571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.08409836,
"band_gap": 3.8821,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.350000Z",
"spacegroup": 4
},
{
"id": "mp-1216264",
"created_at": "2022-09-04T14:46:37.341608Z",
"structure_string": "V1 Ru3\n1.0\n1.362910 -2.360629 0.000000\n1.362910 2.360629 0.000000\n0.000000 0.000000 8.652211\nV Ru\n1 3\ndirect\n0.333333 0.666667 0.500000 V\n0.333333 0.666667 0.000000 Ru\n0.666667 0.333333 0.749571 Ru\n0.666667 0.333333 0.250429 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
"V",
"Ru"
],
"chemical_system": "Ru-V",
"density": 10.562972990053895,
"density_atomic": 0.07184689062411481,
"volume": 55.673947268323865,
"volume_molar": 8.381908677866594,
"formula_full": "V1 Ru3",
"formula_reduced": "VRu3",
"formula_anonymous": "AB3",
"energy": -36.96566202,
"energy_per_atom": -9.241415505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.96566202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.350000Z",
"spacegroup": 187
},
{
"id": "mp-627029",
"created_at": "2022-09-04T14:46:56.859163Z",
"structure_string": "Ba8 H16 O16\n1.0\n8.227623 0.000000 0.000000\n0.000000 7.086551 0.000000\n0.000000 5.229606 9.063282\nBa H O\n8 16 16\ndirect\n0.880087 0.325172 0.925661 Ba\n0.619913 0.325172 0.425661 Ba\n0.119913 0.674828 0.074339 Ba\n0.380087 0.674828 0.574339 Ba\n0.963194 0.928040 0.345808 Ba\n0.536806 0.928040 0.845808 Ba\n0.036806 0.071960 0.654192 Ba\n0.463194 0.071960 0.154192 Ba\n0.103640 0.652880 0.716645 H\n0.396360 0.652880 0.216645 H\n0.896360 0.347120 0.283355 H\n0.603640 0.347120 0.783355 H\n0.191090 0.228998 0.197893 H\n0.308910 0.228998 0.697893 H\n0.808910 0.771002 0.802107 H\n0.691090 0.771002 0.302107 H\n0.196833 0.178279 0.928578 H\n0.303167 0.178279 0.428578 H\n0.803167 0.821721 0.071422 H\n0.696833 0.821721 0.571422 H\n0.176142 0.558721 0.375941 H\n0.323858 0.558721 0.875941 H\n0.823858 0.441279 0.624059 H\n0.676142 0.441279 0.124059 H\n0.040816 0.688691 0.627092 O\n0.459184 0.688691 0.127092 O\n0.959184 0.311309 0.372908 O\n0.540816 0.311309 0.872908 O\n0.140009 0.257753 0.104102 O\n0.359991 0.257753 0.604102 O\n0.859991 0.742247 0.895898 O\n0.640009 0.742247 0.395898 O\n0.169310 0.106374 0.872831 O\n0.330690 0.106374 0.372831 O\n0.830690 0.893626 0.127169 O\n0.669310 0.893626 0.627169 O\n0.218129 0.707637 0.320442 O\n0.281871 0.707637 0.820442 O\n0.781871 0.292363 0.679558 O\n0.718129 0.292363 0.179558 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 4.3073217261708905,
"density_atomic": 0.075694652178534,
"volume": 528.4389167368877,
"volume_molar": 7.955833849128645,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
"energy": -229.27852029,
"energy_per_atom": -5.73196300725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.28652029,
"band_gap": 4.1979,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.350000Z",
"spacegroup": 14
},
{
"id": "mp-772632",
"created_at": "2022-09-04T14:46:55.996895Z",
"structure_string": "Li4 Co5 Ni3 O16\n1.0\n2.814223 4.869034 0.000000\n-2.814223 4.869034 0.000000\n0.000000 0.030130 9.097037\nLi Co Ni O\n4 5 3 16\ndirect\n0.665706 0.665706 0.895846 Li\n0.998348 0.998348 0.998071 Li\n0.000873 0.000873 0.495885 Li\n0.334067 0.334067 0.395619 Li\n0.827348 0.338416 0.214709 Co\n0.662776 0.662776 0.485058 Co\n0.338416 0.827348 0.214709 Co\n0.168346 0.168346 0.714436 Co\n0.330178 0.330178 0.983576 Co\n0.828099 0.828099 0.214065 Ni\n0.660452 0.166965 0.714335 Ni\n0.166965 0.660452 0.714335 Ni\n0.834691 0.323180 0.598370 O\n0.520123 0.520123 0.338479 O\n0.667207 0.667207 0.109665 O\n0.995786 0.995786 0.306230 O\n0.996263 0.996263 0.806944 O\n0.323180 0.834691 0.598370 O\n0.958146 0.518708 0.340679 O\n0.518708 0.958146 0.340679 O\n0.163275 0.163275 0.103493 O\n0.836053 0.836053 0.598621 O\n0.480322 0.038017 0.839956 O\n0.038017 0.480322 0.839956 O\n0.333843 0.333843 0.612097 O\n0.672717 0.159192 0.097579 O\n0.477127 0.477127 0.839961 O\n0.159192 0.672717 0.097579 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 5.025478281918718,
"density_atomic": 0.11231215471159733,
"volume": 249.30516266828175,
"volume_molar": 5.36196707779675,
"formula_full": "Li4 Co5 Ni3 O16",
"formula_reduced": "Li4Co5Ni3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -176.45434989,
"energy_per_atom": -6.3019410675000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.64934989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7832317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.352000Z",
"spacegroup": 8
},
{
"id": "mp-758777",
"created_at": "2022-09-04T14:47:02.725595Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n3.763535 8.165220 0.000000\n-3.763535 8.165220 0.000000\n0.000000 5.653814 8.205474\nLi Fe P O\n2 2 8 24\ndirect\n0.834689 0.165311 0.250000 Li\n0.165311 0.834689 0.750000 Li\n0.281780 0.718220 0.250000 Fe\n0.718220 0.281780 0.750000 Fe\n0.679610 0.040156 0.111085 P\n0.270101 0.435770 0.161631 P\n0.564230 0.729899 0.338369 P\n0.959844 0.320390 0.388915 P\n0.040156 0.679610 0.611085 P\n0.435770 0.270101 0.661631 P\n0.729899 0.564230 0.838369 P\n0.320390 0.959844 0.888915 P\n0.155824 0.595850 0.039280 O\n0.453031 0.234513 0.101300 O\n0.760355 0.023859 0.217774 O\n0.650581 0.857008 0.166496 O\n0.200432 0.946333 0.070290 O\n0.142992 0.349419 0.333504 O\n0.976141 0.239645 0.282226 O\n0.515583 0.636638 0.284234 O\n0.363362 0.484417 0.215766 O\n0.765487 0.546969 0.398700 O\n0.404150 0.844176 0.460720 O\n0.053667 0.799568 0.429710 O\n0.946333 0.200432 0.570290 O\n0.595850 0.155824 0.539280 O\n0.234513 0.453031 0.601300 O\n0.636638 0.515583 0.784234 O\n0.484417 0.363362 0.715766 O\n0.023859 0.760355 0.717774 O\n0.857008 0.650582 0.666496 O\n0.799568 0.053667 0.929710 O\n0.349419 0.142992 0.833504 O\n0.239645 0.976141 0.782226 O\n0.546969 0.765487 0.898700 O\n0.844176 0.404150 0.960720 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.493715396892136,
"density_atomic": 0.07138467416206726,
"volume": 504.3099295833146,
"volume_molar": 8.436181618378914,
"formula_full": "Li2 Fe2 P8 O24",
"formula_reduced": "LiFe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -271.70462256,
"energy_per_atom": -7.547350626666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.70462256,
"band_gap": 2.6649,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0021361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.352000Z",
"spacegroup": 15
},
{
"id": "mp-1317444",
"created_at": "2022-09-04T14:46:57.204207Z",
"structure_string": "Li6 Mn4 Sn2 O12\n1.0\n-3.493624 -4.252153 -2.598143\n6.273907 -1.471650 -2.687811\n0.010398 -3.222291 5.250622\nLi Mn Sn O\n6 4 2 12\ndirect\n0.833241 0.332992 0.833210 Li\n0.833044 0.332865 0.333068 Li\n0.521154 0.997800 0.999552 Li\n0.508471 0.001368 0.497423 Li\n0.158399 0.665534 0.169428 Li\n0.146319 0.669318 0.668233 Li\n0.988456 0.988952 0.002574 Mn\n0.678281 0.677366 0.663529 Mn\n0.985490 0.996180 0.500405 Mn\n0.681301 0.670393 0.166075 Mn\n0.333198 0.333370 0.833352 Sn\n0.333117 0.333434 0.333411 Sn\n0.231322 0.016511 0.734312 O\n0.232921 0.022611 0.280653 O\n0.435281 0.650254 0.932259 O\n0.433681 0.644266 0.385991 O\n0.903575 0.663618 0.934737 O\n0.905872 0.663015 0.393137 O\n0.760948 0.003819 0.273430 O\n0.763135 0.002937 0.731693 O\n0.563304 0.309046 0.076264 O\n0.569099 0.334630 0.584585 O\n0.097244 0.331951 0.082103 O\n0.103146 0.357773 0.590579 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.589730526031103,
"density_atomic": 0.09602627898397312,
"volume": 249.93158387409372,
"volume_molar": 6.271346576914744,
"formula_full": "Li6 Mn4 Sn2 O12",
"formula_reduced": "Li3Mn2SnO6",
"formula_anonymous": "AB2C3D6",
"energy": -166.33576648,
"energy_per_atom": -6.930656936666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.41976648,
"band_gap": 0.7559999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.356000Z",
"spacegroup": 2
}
]
}