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=-is_theoretical&page=111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=109",
"results": [
{
"id": "mp-753822",
"created_at": "2022-09-04T14:47:22.873024Z",
"structure_string": "La8 Se8 O4\n1.0\n7.509105 0.000000 0.000000\n0.000000 7.494881 0.000000\n0.000000 1.545432 8.904338\nLa Se O\n8 8 4\ndirect\n0.447472 0.245060 0.142612 La\n0.052528 0.745060 0.142612 La\n0.851660 0.324907 0.426097 La\n0.648340 0.824907 0.426097 La\n0.351660 0.175093 0.573903 La\n0.148340 0.675093 0.573903 La\n0.947472 0.254940 0.857388 La\n0.552528 0.754940 0.857388 La\n0.776993 0.471418 0.078646 Se\n0.723007 0.971418 0.078646 Se\n0.129476 0.065917 0.320121 Se\n0.370524 0.565917 0.320121 Se\n0.629476 0.434083 0.679879 Se\n0.870524 0.934083 0.679879 Se\n0.276993 0.028582 0.921354 Se\n0.223007 0.528582 0.921354 Se\n0.583689 0.148791 0.385442 O\n0.916311 0.648791 0.385442 O\n0.083689 0.351209 0.614558 O\n0.416311 0.851209 0.614558 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Se",
"O"
],
"chemical_system": "La-O-Se",
"density": 5.9873382420475485,
"density_atomic": 0.03990942216079804,
"volume": 501.1347926667168,
"volume_molar": 15.089521305861922,
"formula_full": "La8 Se8 O4",
"formula_reduced": "La2Se2O",
"formula_anonymous": "AB2C2",
"energy": -145.35324602,
"energy_per_atom": -7.267662301,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.82924602,
"band_gap": 2.0543000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.109000Z",
"spacegroup": 14
},
{
"id": "mp-1213126",
"created_at": "2022-09-04T14:47:22.876115Z",
"structure_string": "Dy4 Ga4 Ge8 O28\n1.0\n6.614654 0.000000 0.000000\n0.000000 7.269357 0.000000\n0.000000 6.064280 11.336486\nDy Ga Ge O\n4 4 8 28\ndirect\n0.357280 0.744791 0.528594 Dy\n0.642720 0.255209 0.471406 Dy\n0.857280 0.255209 0.971406 Dy\n0.142720 0.744791 0.028594 Dy\n0.400969 0.711810 0.270438 Ga\n0.599031 0.288190 0.729562 Ga\n0.900969 0.288190 0.229562 Ga\n0.099031 0.711810 0.770438 Ga\n0.657047 0.717590 0.042308 Ge\n0.342953 0.282410 0.957692 Ge\n0.157047 0.282410 0.457692 Ge\n0.842953 0.717590 0.542308 Ge\n0.910968 0.800233 0.277184 Ge\n0.089032 0.199767 0.722816 Ge\n0.410968 0.199767 0.222816 Ge\n0.589032 0.800233 0.777184 Ge\n0.376082 0.926825 0.313048 O\n0.623918 0.073175 0.686952 O\n0.876082 0.073175 0.186952 O\n0.123918 0.926825 0.813048 O\n0.827974 0.912779 0.019909 O\n0.172026 0.087221 0.980091 O\n0.327974 0.087221 0.480091 O\n0.672026 0.912779 0.519909 O\n0.610742 0.281467 0.281627 O\n0.389258 0.718533 0.718373 O\n0.110742 0.718533 0.218373 O\n0.889258 0.281467 0.781627 O\n0.002482 0.756628 0.420917 O\n0.997518 0.243372 0.579083 O\n0.502482 0.243372 0.079083 O\n0.497518 0.756628 0.920917 O\n0.443853 0.710283 0.126448 O\n0.556147 0.289717 0.873552 O\n0.943853 0.289717 0.373552 O\n0.056147 0.710283 0.626448 O\n0.844452 0.517606 0.075865 O\n0.155548 0.482394 0.924135 O\n0.344452 0.482394 0.424135 O\n0.655548 0.517606 0.575865 O\n0.689370 0.648190 0.315220 O\n0.310630 0.351810 0.684780 O\n0.189370 0.351810 0.184780 O\n0.810630 0.648190 0.815220 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Dy",
"Ga",
"Ge",
"O"
],
"chemical_system": "Dy-Ga-Ge-O",
"density": 5.964569927614333,
"density_atomic": 0.08071812976519345,
"volume": 545.1067824291104,
"volume_molar": 7.460704029588176,
"formula_full": "Dy4 Ga4 Ge8 O28",
"formula_reduced": "DyGaGe2O7",
"formula_anonymous": "ABC2D7",
"energy": -320.69185412,
"energy_per_atom": -7.288451230000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.45585412,
"band_gap": 3.3061,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.974000Z",
"spacegroup": 14
},
{
"id": "mp-1209716",
"created_at": "2022-09-04T14:47:22.904473Z",
"structure_string": "Pr2 Fe1 P2 O1\n1.0\n3.373846 0.000000 0.000000\n0.000000 3.373846 0.000000\n0.000000 0.000000 14.817860\nPr Fe P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.144736 Pr\n0.500000 0.500000 0.855264 Pr\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.653850 P\n0.500000 0.500000 0.346150 P\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Pr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Pr",
"density": 4.091628429767232,
"density_atomic": 0.035572570822577275,
"volume": 168.6692825752112,
"volume_molar": 16.92916935926895,
"formula_full": "Pr2 Fe1 P2 O1",
"formula_reduced": "Pr2FeP2O",
"formula_anonymous": "ABC2D2",
"energy": -33.36679871,
"energy_per_atom": -5.561133118333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.42379871,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5035331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.654000Z",
"spacegroup": 123
},
{
"id": "mp-1306027",
"created_at": "2022-09-04T14:47:22.965343Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n0.051961 -3.451166 4.898859\n5.971380 -0.032726 0.040233\n-0.003995 6.940115 4.925669\nLi Ti Fe O\n4 2 6 16\ndirect\n0.005534 0.249097 0.126030 Li\n0.503151 0.755022 0.626589 Li\n0.997178 0.745331 0.872998 Li\n0.494589 0.250654 0.374392 Li\n0.003285 0.992397 0.510632 Ti\n0.497821 0.507859 0.989000 Ti\n0.750272 0.249960 0.749613 Fe\n0.749548 0.750182 0.250742 Fe\n0.250009 0.249832 0.749598 Fe\n0.001196 0.494807 0.499706 Fe\n0.498603 0.005468 0.000553 Fe\n0.249508 0.749526 0.249832 Fe\n0.006980 0.525294 0.264593 O\n0.503646 0.024560 0.768681 O\n0.996649 0.475011 0.732304 O\n0.492097 0.974890 0.234846 O\n0.228266 0.753087 0.489834 O\n0.722806 0.262074 0.994568 O\n0.778713 0.754104 0.488508 O\n0.277113 0.257573 0.990086 O\n0.014436 0.967573 0.262196 O\n0.497749 0.485118 0.765507 O\n0.002424 0.014589 0.734468 O\n0.485360 0.532289 0.237526 O\n0.223772 0.240748 0.510026 O\n0.720442 0.748092 0.011466 O\n0.777127 0.238801 0.505864 O\n0.271726 0.746064 0.009841 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.896657102620252,
"density_atomic": 0.09195246911367717,
"volume": 304.5051456463308,
"volume_molar": 6.549188747237518,
"formula_full": "Li4 Ti2 Fe6 O16",
"formula_reduced": "Li2TiFe3O8",
"formula_anonymous": "AB2C3D8",
"energy": -213.09170153,
"energy_per_atom": -7.6104179117857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.56370153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0114618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.653000Z",
"spacegroup": 2
},
{
"id": "mp-755019",
"created_at": "2022-09-04T14:47:23.038325Z",
"structure_string": "V8 O12 F4\n1.0\n3.421676 4.413211 0.000000\n-3.421676 4.413211 0.000000\n0.000000 0.509148 8.808028\nV O F\n8 12 4\ndirect\n0.629165 0.620988 0.874755 V\n0.883732 0.866674 0.624895 V\n0.212029 0.287199 0.750774 V\n0.465465 0.534535 0.500000 V\n0.712801 0.787971 0.249226 V\n0.133326 0.116268 0.375105 V\n0.379012 0.370835 0.125245 V\n0.046251 0.953749 0.000000 V\n0.950138 0.552001 0.750817 O\n0.971867 0.971377 0.220791 O\n0.224219 0.217052 0.971692 O\n0.722526 0.722167 0.471201 O\n0.475055 0.466881 0.721399 O\n0.028623 0.028133 0.779209 O\n0.782948 0.775781 0.028308 O\n0.277833 0.277474 0.528799 O\n0.533119 0.524945 0.278601 O\n0.203130 0.796870 0.500000 O\n0.447999 0.049862 0.249183 O\n0.308758 0.691242 0.000000 O\n0.803269 0.196731 0.500000 F\n0.551633 0.947802 0.748821 F\n0.704903 0.295097 0.000000 F\n0.052198 0.448367 0.251179 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.216809977919374,
"density_atomic": 0.09022127991586378,
"volume": 266.01263052775687,
"volume_molar": 6.6748562707334385,
"formula_full": "V8 O12 F4",
"formula_reduced": "V2O3F",
"formula_anonymous": "AB2C3",
"energy": -203.67614087000004,
"energy_per_atom": -8.486505869583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.98414087,
"band_gap": 1.2125,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.116000Z",
"spacegroup": 5
},
{
"id": "mp-1216757",
"created_at": "2022-09-04T14:47:22.528010Z",
"structure_string": "Tm1 Al6 Fe6\n1.0\n-2.497345 4.247362 4.321919\n2.497345 -4.247362 4.321919\n2.497345 4.247362 -4.321919\nTm Al Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.654065 0.654065 0.000000 Al\n0.345935 0.345935 0.000000 Al\n0.335979 0.000000 0.335979 Al\n0.664021 0.000000 0.664021 Al\n0.189127 0.689127 0.500000 Al\n0.810873 0.310873 0.500000 Al\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.759314 0.500000 0.259314 Fe\n0.240686 0.500000 0.740686 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Tm",
"density": 6.030028994577915,
"density_atomic": 0.07089390805949684,
"volume": 183.3725965436961,
"volume_molar": 8.494581445483286,
"formula_full": "Tm1 Al6 Fe6",
"formula_reduced": "Tm(AlFe)6",
"formula_anonymous": "AB6C6",
"energy": -82.88738528,
"energy_per_atom": -6.3759527138461545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.88738528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.167888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.566000Z",
"spacegroup": 71
},
{
"id": "mp-531323",
"created_at": "2022-09-04T14:47:22.535677Z",
"structure_string": "Li10 Mn23 O48\n1.0\n2.967189 5.116259 0.000000\n-2.967189 5.116259 0.000000\n0.000000 0.586533 28.870328\nLi Mn O\n10 23 48\ndirect\n0.839939 0.839939 0.978369 Li\n0.510606 0.510606 0.815793 Li\n0.167205 0.167205 0.647856 Li\n0.839211 0.839211 0.476930 Li\n0.500831 0.500831 0.316246 Li\n0.168465 0.168465 0.516703 Li\n0.161666 0.161666 0.143649 Li\n0.827121 0.827121 0.355980 Li\n0.504688 0.504688 0.189985 Li\n0.165219 0.165219 0.017548 Li\n0.497945 0.497945 0.997394 Mn\n0.333857 0.832545 0.917485 Mn\n0.832545 0.333857 0.917485 Mn\n0.164335 0.164335 0.832282 Mn\n0.667879 0.667879 0.582009 Mn\n0.001152 0.490917 0.750804 Mn\n0.820640 0.820640 0.852263 Mn\n0.490917 0.001152 0.750804 Mn\n0.833698 0.833698 0.667050 Mn\n0.668034 0.165687 0.581691 Mn\n0.493230 0.493230 0.690024 Mn\n0.500601 0.500601 0.496947 Mn\n0.165687 0.668034 0.581691 Mn\n0.333238 0.832859 0.416539 Mn\n0.002385 0.002385 0.251064 Mn\n0.167201 0.167201 0.336484 Mn\n0.832859 0.333238 0.416539 Mn\n0.005198 0.500207 0.251461 Mn\n0.663716 0.663716 0.082583 Mn\n0.833189 0.833189 0.166856 Mn\n0.500207 0.005198 0.251461 Mn\n0.661060 0.165767 0.082268 Mn\n0.165767 0.661060 0.082268 Mn\n0.674336 0.208280 0.961672 O\n0.521280 0.521280 0.882946 O\n0.208280 0.674336 0.961672 O\n0.651759 0.651759 0.956146 O\n0.012097 0.012097 0.877322 O\n0.338556 0.872911 0.793296 O\n0.147514 0.147514 0.951139 O\n0.457878 0.005603 0.874875 O\n0.872911 0.338556 0.793296 O\n0.184926 0.184926 0.715043 O\n0.005603 0.457878 0.874875 O\n0.317386 0.317386 0.789003 O\n0.681147 0.681147 0.711050 O\n0.977721 0.536792 0.621133 O\n0.121261 0.664913 0.705719 O\n0.819769 0.819769 0.784332 O\n0.826286 0.826286 0.545745 O\n0.536792 0.977721 0.621133 O\n0.664913 0.121261 0.705719 O\n0.980303 0.980303 0.621957 O\n0.354376 0.354376 0.543467 O\n0.676441 0.209773 0.461723 O\n0.507517 0.507517 0.619812 O\n0.798523 0.357317 0.544595 O\n0.516132 0.516132 0.382930 O\n0.209773 0.676441 0.461723 O\n0.357317 0.798523 0.544595 O\n0.652255 0.652255 0.454948 O\n0.312595 0.870893 0.288646 O\n0.014282 0.014282 0.377926 O\n0.457709 0.989671 0.371589 O\n0.150082 0.150082 0.450070 O\n0.164957 0.164957 0.214183 O\n0.870893 0.312595 0.288646 O\n0.314706 0.314706 0.290831 O\n0.989671 0.457709 0.371589 O\n0.980586 0.524839 0.119374 O\n0.689588 0.689588 0.211700 O\n0.141464 0.685400 0.214273 O\n0.838768 0.838768 0.286461 O\n0.827163 0.827163 0.047181 O\n0.524839 0.980586 0.119374 O\n0.976801 0.976801 0.122131 O\n0.685400 0.141464 0.214273 O\n0.350992 0.350992 0.042683 O\n0.794799 0.353317 0.044922 O\n0.501463 0.501463 0.119514 O\n0.353317 0.794799 0.044922 O\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9800328589608522,
"density_atomic": 0.09240714941708453,
"volume": 876.5555534496822,
"volume_molar": 6.516964107202086,
"formula_full": "Li10 Mn23 O48",
"formula_reduced": "Li10Mn23O48",
"formula_anonymous": "A10B23C48",
"energy": -624.9658627900001,
"energy_per_atom": -7.715627935679013,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.62586279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.2790551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.973000Z",
"spacegroup": 8
},
{
"id": "mp-756534",
"created_at": "2022-09-04T14:47:22.535783Z",
"structure_string": "Li4 Mn5 Ni3 O16\n1.0\n2.874245 5.046803 0.000000\n-2.874245 5.046803 0.000000\n0.000000 0.308735 9.363480\nLi Mn Ni O\n4 5 3 16\ndirect\n0.663100 0.663100 0.103001 Li\n0.994148 0.994148 0.009037 Li\n0.001402 0.001402 0.503352 Li\n0.333128 0.333128 0.600779 Li\n0.339054 0.831703 0.786421 Mn\n0.671533 0.671533 0.512902 Mn\n0.831703 0.339054 0.786421 Mn\n0.172564 0.172564 0.284931 Mn\n0.337313 0.337313 0.016914 Mn\n0.829742 0.829742 0.788093 Ni\n0.168994 0.662017 0.288445 Ni\n0.662017 0.168994 0.288445 Ni\n0.341854 0.841024 0.402273 O\n0.519149 0.519149 0.662774 O\n0.657987 0.657987 0.894106 O\n0.005157 0.005157 0.692646 O\n0.003784 0.003784 0.198800 O\n0.841024 0.341854 0.402273 O\n0.508674 0.961277 0.653807 O\n0.961277 0.508674 0.653807 O\n0.162996 0.162996 0.897919 O\n0.837244 0.837244 0.406784 O\n0.035169 0.471935 0.152598 O\n0.471935 0.035169 0.152598 O\n0.330784 0.330784 0.389591 O\n0.174660 0.666950 0.904278 O\n0.476339 0.476339 0.154882 O\n0.666950 0.174660 0.904278 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.490018763582517,
"density_atomic": 0.1030743515745737,
"volume": 271.64856797320874,
"volume_molar": 5.842521119953896,
"formula_full": "Li4 Mn5 Ni3 O16",
"formula_reduced": "Li4Mn5Ni3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -199.48466775,
"energy_per_atom": -7.124452419642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.52966775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9608111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.704000Z",
"spacegroup": 8
},
{
"id": "mp-776754",
"created_at": "2022-09-04T14:47:22.539050Z",
"structure_string": "Li2 Fe3 F8\n1.0\n-5.348107 0.000000 0.000000\n2.612878 5.055456 0.000000\n-0.015667 -1.900905 -5.614261\nLi Fe F\n2 3 8\ndirect\n0.447098 0.910333 0.243725 Li\n0.552902 0.089667 0.756275 Li\n0.000000 0.000000 0.000000 Fe\n0.235105 0.469832 0.639895 Fe\n0.764895 0.530168 0.360105 Fe\n0.218207 0.765991 0.938516 F\n0.215167 0.728959 0.457131 F\n0.314531 0.235915 0.316969 F\n0.281762 0.234269 0.814823 F\n0.718238 0.765731 0.185177 F\n0.685469 0.764085 0.683031 F\n0.784833 0.271041 0.542869 F\n0.781793 0.234009 0.061484 F\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.6472638000779045,
"density_atomic": 0.08564269618742847,
"volume": 151.7934462449616,
"volume_molar": 7.031703844097325,
"formula_full": "Li2 Fe3 F8",
"formula_reduced": "Li2Fe3F8",
"formula_anonymous": "A2B3C8",
"energy": -80.1800163,
"energy_per_atom": -6.167693561538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.7160163,
"band_gap": 3.2095,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.353000Z",
"spacegroup": 2
},
{
"id": "mp-1094379",
"created_at": "2022-09-04T14:47:22.549577Z",
"structure_string": "Mg8 Ti6\n1.0\n4.031748 -6.983192 0.000000\n4.031748 6.983192 0.000000\n0.000000 0.000000 4.953692\nMg Ti\n8 6\ndirect\n0.196320 0.248980 0.750000 Mg\n0.751020 0.947340 0.750000 Mg\n0.947340 0.196320 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.666667 0.333333 0.250000 Mg\n0.052660 0.803680 0.750000 Mg\n0.248980 0.052660 0.250000 Mg\n0.803680 0.751020 0.250000 Mg\n0.378620 0.487649 0.250000 Ti\n0.512351 0.890971 0.250000 Ti\n0.890971 0.378620 0.750000 Ti\n0.109029 0.621380 0.250000 Ti\n0.487649 0.109029 0.750000 Ti\n0.621380 0.512351 0.750000 Ti\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 2.8672600939994983,
"density_atomic": 0.050190517941932196,
"volume": 278.9371493674815,
"volume_molar": 11.998562690600847,
"formula_full": "Mg8 Ti6",
"formula_reduced": "Mg4Ti3",
"formula_anonymous": "A3B4",
"energy": -57.72070899999999,
"energy_per_atom": -4.122907785714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.72070899999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3266783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.273000Z",
"spacegroup": 176
},
{
"id": "mp-1177749",
"created_at": "2022-09-04T14:47:22.669108Z",
"structure_string": "Li16 V8 O8 F24\n1.0\n7.843748 0.000000 0.000000\n1.381052 7.723216 0.000000\n3.849707 3.278727 9.733233\nLi V O F\n16 8 8 24\ndirect\n0.218602 0.203667 0.062933 Li\n0.584513 0.112657 0.042107 Li\n0.078538 0.604701 0.038131 Li\n0.716494 0.730028 0.042042 Li\n0.449086 0.967181 0.317584 Li\n0.086460 0.603735 0.535953 Li\n0.849909 0.838825 0.285396 Li\n0.352334 0.339879 0.285616 Li\n0.218422 0.202170 0.562333 Li\n0.717383 0.700728 0.564444 Li\n0.947021 0.473742 0.313568 Li\n0.352727 0.338980 0.788066 Li\n0.588213 0.104060 0.535055 Li\n0.453118 0.976058 0.808643 Li\n0.950570 0.470599 0.812991 Li\n0.853631 0.840793 0.777050 Li\n0.008035 0.983914 0.493269 V\n0.232167 0.760278 0.244381 V\n0.731427 0.264261 0.244332 V\n0.230655 0.759393 0.745982 V\n0.505579 0.481839 0.497387 V\n0.007473 0.985394 0.994830 V\n0.505772 0.488481 0.993487 V\n0.731761 0.256204 0.747334 V\n0.033116 0.831862 0.386338 O\n0.078088 0.787120 0.137375 O\n0.578665 0.292919 0.136607 O\n0.082343 0.785157 0.635051 O\n0.532571 0.332002 0.388249 O\n0.031100 0.833135 0.886746 O\n0.534290 0.330971 0.888387 O\n0.577979 0.281159 0.640150 O\n0.352289 0.006970 0.159692 F\n0.241102 0.410288 0.108160 F\n0.397947 0.711038 0.372053 F\n0.459634 0.660004 0.115362 F\n0.960353 0.156683 0.118823 F\n0.750446 0.604421 0.409980 F\n0.252679 0.105719 0.406725 F\n0.844401 0.513660 0.156532 F\n0.154949 0.494741 0.358485 F\n0.655867 0.997031 0.359022 F\n0.741675 0.914127 0.109733 F\n0.459338 0.648704 0.622686 F\n0.898364 0.214962 0.371053 F\n0.254487 0.103607 0.907764 F\n0.852470 0.502553 0.657241 F\n0.353253 0.004449 0.655510 F\n0.154228 0.494069 0.860846 F\n0.240730 0.405218 0.610846 F\n0.743431 0.905625 0.610252 F\n0.400726 0.716194 0.867545 F\n0.901209 0.213759 0.869769 F\n0.959721 0.148165 0.621930 F\n0.752403 0.607745 0.901673 F\n0.657363 0.988143 0.862430 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.105034568056983,
"density_atomic": 0.09497495435082386,
"volume": 589.6291330990698,
"volume_molar": 6.340767206641739,
"formula_full": "Li16 V8 O8 F24",
"formula_reduced": "Li2VOF3",
"formula_anonymous": "ABC2D3",
"energy": -349.92063665,
"energy_per_atom": -6.248582797321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.73663665,
"band_gap": 1.0771000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.656149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.068000Z",
"spacegroup": 1
},
{
"id": "mp-1208686",
"created_at": "2022-09-04T14:47:22.677520Z",
"structure_string": "Sr4 Ca4 Cr4 F28\n1.0\n7.410771 0.000000 0.000000\n0.000000 8.094729 0.000000\n0.000000 0.000000 10.012358\nSr Ca Cr F\n4 4 4 28\ndirect\n0.250000 0.803271 0.394298 Sr\n0.750000 0.196729 0.605702 Sr\n0.750000 0.696729 0.894298 Sr\n0.250000 0.303271 0.105702 Sr\n0.250000 0.618663 0.743372 Ca\n0.750000 0.381337 0.256628 Ca\n0.750000 0.881337 0.243372 Ca\n0.250000 0.118663 0.756628 Ca\n0.250000 0.814646 0.054754 Cr\n0.750000 0.185354 0.945246 Cr\n0.750000 0.685354 0.554754 Cr\n0.250000 0.314646 0.445246 Cr\n0.250000 0.601364 0.137367 F\n0.750000 0.398636 0.862633 F\n0.750000 0.898636 0.637367 F\n0.250000 0.101364 0.362633 F\n0.250000 0.536738 0.521708 F\n0.750000 0.463262 0.478292 F\n0.750000 0.963262 0.021708 F\n0.250000 0.036738 0.978292 F\n0.077123 0.741013 0.919858 F\n0.922877 0.258987 0.080142 F\n0.922877 0.758987 0.419858 F\n0.577123 0.258987 0.080142 F\n0.077123 0.241013 0.580142 F\n0.422877 0.741013 0.919858 F\n0.422877 0.241013 0.580142 F\n0.577123 0.758987 0.419858 F\n0.250000 0.873919 0.641425 F\n0.750000 0.126081 0.358575 F\n0.750000 0.626081 0.141425 F\n0.250000 0.373919 0.858575 F\n0.565596 0.621338 0.684675 F\n0.434404 0.378662 0.315325 F\n0.434404 0.878662 0.184675 F\n0.065596 0.378662 0.315325 F\n0.565596 0.121338 0.815325 F\n0.934404 0.621338 0.684675 F\n0.934404 0.121338 0.815325 F\n0.065596 0.878662 0.184675 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Cr",
"F"
],
"chemical_system": "Ca-Cr-F-Sr",
"density": 3.45789000421341,
"density_atomic": 0.0665974981471084,
"volume": 600.6231632251903,
"volume_molar": 9.04259308164638,
"formula_full": "Sr4 Ca4 Cr4 F28",
"formula_reduced": "SrCaCrF7",
"formula_anonymous": "ABCD7",
"energy": -257.82369616,
"energy_per_atom": -6.445592404,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.89169616,
"band_gap": 4.2453,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.355000Z",
"spacegroup": 62
}
]
}