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=-formation_energy&page=12164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12162",
"results": [
{
"id": "mp-1403957",
"created_at": "2022-09-04T14:43:10.749808Z",
"structure_string": "Mg4 Cu4 O8\n1.0\n2.891914 0.000000 0.000000\n-1.433421 8.167158 0.000000\n-1.405157 -0.256366 8.195303\nMg Cu O\n4 4 8\ndirect\n0.916711 0.573307 0.272152 Mg\n0.083289 0.426693 0.727848 Mg\n0.291785 0.208528 0.378346 Mg\n0.708215 0.791472 0.621654 Mg\n0.318045 0.690352 0.942327 Cu\n0.098530 0.888945 0.308644 Cu\n0.901470 0.111055 0.691356 Cu\n0.681955 0.309648 0.057673 Cu\n0.089303 0.266789 0.910990 O\n0.313599 0.943788 0.683549 O\n0.686401 0.056212 0.316451 O\n0.910697 0.733211 0.089010 O\n0.696358 0.607904 0.774782 O\n0.544545 0.711840 0.393302 O\n0.303642 0.392096 0.225218 O\n0.455455 0.288160 0.606698 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 4.112681297223081,
"density_atomic": 0.08266061580897352,
"volume": 193.56255507430012,
"volume_molar": 7.285380953266798,
"formula_full": "Mg4 Cu4 O8",
"formula_reduced": "MgCuO2",
"formula_anonymous": "ABC2",
"energy": -90.51246138,
"energy_per_atom": -5.65702883625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.01646138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4383666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.439000Z",
"spacegroup": 2
},
{
"id": "mp-1027878",
"created_at": "2022-09-04T14:43:10.751090Z",
"structure_string": "Mg14 Ti1 Fe1\n1.0\n6.299151 -0.000000 -0.000000\n-3.149576 5.455224 0.000000\n0.000000 0.000000 9.967455\nMg Ti Fe\n14 1 1\ndirect\n0.165354 0.832676 0.125000 Mg\n0.171645 0.835822 0.625000 Mg\n0.667324 0.334646 0.125000 Mg\n0.664178 0.328355 0.625000 Mg\n0.667324 0.832676 0.125000 Mg\n0.664178 0.835822 0.625000 Mg\n0.326232 0.173768 0.369768 Mg\n0.326232 0.173768 0.880232 Mg\n0.326232 0.652465 0.369768 Mg\n0.326232 0.652465 0.880232 Mg\n0.847535 0.173768 0.369768 Mg\n0.847535 0.173768 0.880232 Mg\n0.833333 0.666667 0.378575 Mg\n0.833333 0.666667 0.871425 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Fe"
],
"chemical_system": "Fe-Mg-Ti",
"density": 2.1524623802882714,
"density_atomic": 0.04671335843049551,
"volume": 342.51444420992107,
"volume_molar": 12.891688721033196,
"formula_full": "Mg14 Ti1 Fe1",
"formula_reduced": "Mg14TiFe",
"formula_anonymous": "ABC14",
"energy": -36.74596213,
"energy_per_atom": -2.296622633125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.74596213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3669924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.988000Z",
"spacegroup": 187
},
{
"id": "mp-1187556",
"created_at": "2022-09-04T14:43:10.753673Z",
"structure_string": "Th1 Re1 O3\n1.0\n4.001598 0.000000 0.000000\n0.000000 4.001598 0.000000\n0.000000 0.000000 4.001598\nTh Re O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Re\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Re",
"O"
],
"chemical_system": "O-Re-Th",
"density": 12.082624872040318,
"density_atomic": 0.07803144195033426,
"volume": 64.07673464732868,
"volume_molar": 7.717582309747645,
"formula_full": "Th1 Re1 O3",
"formula_reduced": "ThReO3",
"formula_anonymous": "ABC3",
"energy": -45.16277936,
"energy_per_atom": -9.032555872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.10177936000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.957000Z",
"spacegroup": 221
},
{
"id": "mp-764098",
"created_at": "2022-09-04T14:43:10.760686Z",
"structure_string": "Li2 Ni3 Te1 O8\n1.0\n6.019377 0.064177 0.045395\n3.065268 5.180896 0.045401\n3.065247 1.769745 4.868998\nLi Ni Te O\n2 3 1 8\ndirect\n0.134541 0.134542 0.134536 Li\n0.865471 0.865470 0.865474 Li\n0.999999 0.499996 0.499998 Ni\n0.499997 0.000002 0.499996 Ni\n0.500000 0.499994 0.000005 Ni\n0.499999 0.499999 0.499999 Te\n0.270362 0.270370 0.270350 O\n0.267520 0.267521 0.723832 O\n0.267520 0.723848 0.267524 O\n0.723845 0.267521 0.267524 O\n0.276154 0.732477 0.732473 O\n0.732477 0.276151 0.732473 O\n0.732477 0.732477 0.276166 O\n0.729638 0.729630 0.729649 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Te",
"O"
],
"chemical_system": "Li-Ni-O-Te",
"density": 4.934533923738784,
"density_atomic": 0.09337302228091647,
"volume": 149.93624130405075,
"volume_molar": 6.449551072559426,
"formula_full": "Li2 Ni3 Te1 O8",
"formula_reduced": "Li2Ni3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -85.29265034,
"energy_per_atom": -6.092332167142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.17365034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9956586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.101000Z",
"spacegroup": 166
},
{
"id": "mp-1247597",
"created_at": "2022-09-04T14:43:10.765401Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O94\n1.0\n10.835134 -0.000179 -0.046223\n-0.000252 15.121174 -0.001011\n-0.045587 -0.000710 10.717304\nSr Ca Mn Al O\n4 28 28 4 94\ndirect\n0.014156 0.124631 0.500259 Sr\n0.485739 0.375889 0.002667 Sr\n0.239260 0.376757 0.249632 Sr\n0.261302 0.124828 0.251673 Sr\n0.019539 0.119890 0.991553 Ca\n0.023847 0.625483 0.494725 Ca\n0.023131 0.625427 0.996775 Ca\n0.524545 0.128611 0.497012 Ca\n0.525495 0.125420 0.995416 Ca\n0.522949 0.624761 0.495116 Ca\n0.521394 0.625117 0.997557 Ca\n0.477752 0.375051 0.504586 Ca\n0.476246 0.874008 0.002115 Ca\n0.479890 0.870174 0.506494 Ca\n0.974714 0.379305 0.001545 Ca\n0.978283 0.375466 0.503400 Ca\n0.977465 0.874578 0.005965 Ca\n0.974791 0.874837 0.503251 Ca\n0.227170 0.375726 0.745761 Ca\n0.227962 0.874952 0.246282 Ca\n0.228738 0.875008 0.748476 Ca\n0.729295 0.373235 0.245817 Ca\n0.728191 0.374623 0.745576 Ca\n0.731171 0.873428 0.245879 Ca\n0.727134 0.875586 0.744350 Ca\n0.271522 0.125060 0.751098 Ca\n0.273265 0.625767 0.253835 Ca\n0.272862 0.625618 0.754606 Ca\n0.767343 0.121684 0.254530 Ca\n0.772492 0.125060 0.755186 Ca\n0.772242 0.625055 0.254404 Ca\n0.772224 0.625166 0.754915 Ca\n0.001223 0.000839 0.249305 Mn\n0.997393 0.997354 0.753220 Mn\n0.999547 0.499445 0.249744 Mn\n0.999823 0.500626 0.749091 Mn\n0.498341 0.999561 0.747939 Mn\n0.502530 0.502434 0.250691 Mn\n0.500187 0.500616 0.747834 Mn\n0.250887 0.001334 0.001185 Mn\n0.248566 0.499478 0.998480 Mn\n0.249931 0.501408 0.502258 Mn\n0.751071 0.998439 0.996373 Mn\n0.745302 0.999125 0.498136 Mn\n0.751298 0.501768 0.000536 Mn\n0.750424 0.500182 0.500521 Mn\n0.249908 0.248436 0.500692 Mn\n0.249676 0.750101 0.000213 Mn\n0.250906 0.752273 0.499364 Mn\n0.754544 0.249033 0.001928 Mn\n0.747399 0.250571 0.502866 Mn\n0.749905 0.750337 0.999564 Mn\n0.750309 0.749517 0.500421 Mn\n0.001806 0.250146 0.754355 Mn\n0.000127 0.749927 0.249691 Mn\n-0.000008 0.750017 0.749959 Mn\n0.499667 0.246978 0.249479 Mn\n0.502828 0.248330 0.746762 Mn\n0.499920 0.753310 0.251280 Mn\n0.500161 0.749675 0.750589 Mn\n0.515393 0.997443 0.228791 Al\n0.230164 0.994075 0.515635 Al\n0.270262 0.245692 0.982206 Al\n0.982449 0.250323 0.269352 Al\n0.106728 0.268339 0.608506 O\n0.104106 0.770204 0.103085 O\n0.104460 0.771629 0.602875 O\n0.611923 0.264587 0.109738 O\n0.602727 0.268501 0.601057 O\n0.604572 0.772038 0.103982 O\n0.605328 0.769079 0.604760 O\n0.395847 0.233096 0.395963 O\n0.400842 0.228680 0.886452 O\n0.396439 0.730986 0.397408 O\n0.396024 0.730007 0.897015 O\n0.883121 0.233843 0.397038 O\n0.897500 0.231083 0.899167 O\n0.895584 0.729834 0.396771 O\n0.895817 0.728947 0.896673 O\n0.135681 0.237788 0.355943 O\n0.141294 0.232010 0.864431 O\n0.146536 0.730375 0.352918 O\n0.146383 0.729831 0.852789 O\n0.644345 0.229109 0.354689 O\n0.648028 0.230433 0.853391 O\n0.645974 0.730667 0.354010 O\n0.645440 0.729061 0.853780 O\n0.356167 0.262417 0.135671 O\n0.352957 0.267834 0.647422 O\n0.353858 0.770799 0.147230 O\n0.354720 0.771228 0.647137 O\n0.869872 0.270637 0.138631 O\n0.854974 0.270194 0.647758 O\n0.854111 0.770530 0.146309 O\n0.854568 0.771146 0.646797 O\n0.358085 0.487367 0.142172 O\n0.353374 0.481396 0.647859 O\n0.359877 0.981948 0.149057 O\n0.358446 0.980341 0.635410 O\n0.853859 0.479838 0.146365 O\n0.853935 0.479330 0.646885 O\n0.855383 0.980004 0.144995 O\n0.852710 0.980219 0.645929 O\n0.144164 0.011839 0.362152 O\n0.146444 0.018707 0.853608 O\n0.144270 0.521506 0.355454 O\n0.145629 0.520677 0.851873 O\n0.630406 0.020044 0.360019 O\n0.645671 0.020807 0.850743 O\n0.646049 0.521498 0.354789 O\n0.644676 0.520495 0.854507 O\n0.395564 0.020868 0.894976 O\n0.394691 0.519511 0.396063 O\n0.393404 0.519542 0.893741 O\n0.886920 0.017791 0.388832 O\n0.895089 0.017868 0.896688 O\n0.896220 0.518911 0.397155 O\n0.896418 0.519571 0.897559 O\n0.101685 0.482605 0.101789 O\n0.103378 0.480247 0.603938 O\n0.106046 0.981603 0.104873 O\n0.099957 0.978384 0.612822 O\n0.610315 0.484647 0.109200 O\n0.604158 0.481238 0.602191 O\n0.610727 0.978974 0.096995 O\n0.602304 0.978881 0.601711 O\n0.007502 0.372712 0.277056 O\n0.009567 0.375758 0.789195 O\n0.009065 0.874662 0.287999 O\n0.009655 0.873676 0.792596 O\n0.507505 0.374954 0.285177 O\n0.510749 0.374903 0.779095 O\n0.506809 0.880221 0.288332 O\n0.509976 0.874864 0.788805 O\n0.492317 0.119752 0.222627 O\n0.491235 0.124057 0.708100 O\n0.491333 0.627628 0.212903 O\n0.489672 0.625330 0.709847 O\n0.996712 0.130437 0.214543 O\n0.990186 0.124601 0.722634 O\n0.989014 0.624935 0.211240 O\n0.988931 0.625160 0.709661 O\n0.237012 0.128790 0.027758 O\n0.257358 0.118562 0.524501 O\n0.239443 0.625475 0.038173 O\n0.240863 0.626459 0.539762 O\n0.742521 0.124187 0.038690 O\n0.740867 0.124711 0.540380 O\n0.740695 0.626169 0.039350 O\n0.740810 0.625241 0.539855 O\n0.260113 0.375394 0.472478 O\n0.242225 0.369779 0.973616 O\n0.263288 0.878761 0.462662 O\n0.259992 0.875790 0.962266 O\n0.758222 0.375943 0.461772 O\n0.756217 0.375673 0.962114 O\n0.758221 0.874537 0.460402 O\n0.762073 0.874198 0.957778 O\n",
"nsites": 158,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.371763350075884,
"density_atomic": 0.08998282473720866,
"volume": 1755.890643146988,
"volume_molar": 6.692544691264614,
"formula_full": "Sr4 Ca28 Mn28 Al4 O94",
"formula_reduced": "Sr2Ca14Mn14Al2O47",
"formula_anonymous": "A2B2C14D14E47",
"energy": -1205.54534539,
"energy_per_atom": -7.630033831582279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1094.26334539,
"band_gap": 0.1513,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.0100716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.430000Z",
"spacegroup": 1
},
{
"id": "mp-1789447",
"created_at": "2022-09-04T14:43:10.769064Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n5.222430 -0.152383 -3.109391\n-3.602090 5.107936 -0.014822\n0.000565 0.022466 6.251875\nCa Ni O\n2 4 8\ndirect\n0.249667 0.127165 0.877454 Ca\n0.750255 0.872882 0.122475 Ca\n0.499991 0.000007 0.499999 Ni\n0.500059 0.500058 0.500043 Ni\n0.000014 0.499941 0.000009 Ni\n0.999992 0.499968 0.499968 Ni\n0.049316 0.737972 0.237822 O\n0.454735 0.760893 0.688783 O\n0.452108 0.685814 0.258584 O\n0.955747 0.694027 0.689382 O\n0.547980 0.314145 0.741502 O\n0.545133 0.239062 0.311139 O\n0.044531 0.306087 0.310763 O\n0.950473 0.261979 0.762077 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.495554799564471,
"density_atomic": 0.0855721091464675,
"volume": 163.60470881975374,
"volume_molar": 7.037504182224075,
"formula_full": "Ca2 Ni4 O8",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -89.21781953,
"energy_per_atom": -6.372701395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.55781953,
"band_gap": 0.6595999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.226000Z",
"spacegroup": 2
},
{
"id": "mp-559144",
"created_at": "2022-09-04T14:43:10.774937Z",
"structure_string": "Ge2 Pb6 O10\n1.0\n10.634459 0.000000 0.000000\n0.000000 5.396416 0.000000\n0.000000 0.321488 5.608777\nGe Pb O\n2 6 10\ndirect\n0.243348 0.976147 0.452509 Ge\n0.743348 0.023853 0.547491 Ge\n0.001389 0.975451 0.952140 Pb\n0.501389 0.024549 0.047860 Pb\n0.747393 0.495407 0.012647 Pb\n0.516528 0.516353 0.498817 Pb\n0.016528 0.483647 0.501183 Pb\n0.247393 0.504593 0.987353 Pb\n0.407823 0.928236 0.471645 O\n0.049915 0.379332 0.904374 O\n0.161475 0.827884 0.700133 O\n0.661475 0.172116 0.299867 O\n0.907823 0.071764 0.528355 O\n0.549915 0.620668 0.095626 O\n0.209489 0.300539 0.414807 O\n0.181539 0.837198 0.194106 O\n0.709489 0.699461 0.585193 O\n0.681539 0.162802 0.805894 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 7.988477557160372,
"density_atomic": 0.05592210484845229,
"volume": 321.87629648024904,
"volume_molar": 10.76880202617529,
"formula_full": "Ge2 Pb6 O10",
"formula_reduced": "GePb3O5",
"formula_anonymous": "AB3C5",
"energy": -112.05567457,
"energy_per_atom": -6.225315253888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.18567457,
"band_gap": 2.2709000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.531000Z",
"spacegroup": 4
},
{
"id": "mp-754365",
"created_at": "2022-09-04T14:43:10.779864Z",
"structure_string": "Li4 Cr4 O14\n1.0\n4.262313 3.826454 0.000000\n-4.262313 3.826454 0.000000\n0.000000 3.691187 9.273571\nLi Cr O\n4 4 14\ndirect\n0.655568 0.291885 0.490216 Li\n0.708115 0.344432 0.009784 Li\n0.291885 0.655568 0.990216 Li\n0.344432 0.708115 0.509784 Li\n0.810078 0.790214 0.207564 Cr\n0.790214 0.810078 0.707564 Cr\n0.209786 0.189922 0.292436 Cr\n0.189922 0.209786 0.792436 Cr\n0.676372 0.982213 0.116015 O\n0.930495 0.618682 0.109298 O\n0.612083 0.619241 0.359638 O\n0.982213 0.676372 0.616015 O\n0.046999 0.953001 0.250000 O\n0.618682 0.930495 0.609298 O\n0.619241 0.612083 0.859638 O\n0.380759 0.387917 0.140362 O\n0.381318 0.069505 0.390702 O\n0.953001 0.046999 0.750000 O\n0.017787 0.323628 0.383985 O\n0.387917 0.380759 0.640362 O\n0.069505 0.381318 0.890702 O\n0.323628 0.017787 0.883985 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.5237280603063725,
"density_atomic": 0.07272836902082405,
"volume": 302.49544017274496,
"volume_molar": 8.280318727174677,
"formula_full": "Li4 Cr4 O14",
"formula_reduced": "Li2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -156.86662726,
"energy_per_atom": -7.130301239090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.25262726,
"band_gap": 2.378,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0099118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.075000Z",
"spacegroup": 15
},
{
"id": "mp-1205133",
"created_at": "2022-09-04T14:43:10.780600Z",
"structure_string": "Ti32 In20\n1.0\n10.012150 0.000000 0.000000\n0.000000 10.012150 0.000000\n0.000000 0.000000 10.012150\nTi In\n32 20\ndirect\n0.481966 0.831773 0.168227 Ti\n0.831773 0.831773 0.518034 Ti\n0.831773 0.481966 0.168227 Ti\n0.481966 0.168227 0.831773 Ti\n0.831773 0.168227 0.481966 Ti\n0.831773 0.518034 0.831773 Ti\n0.518034 0.831773 0.831773 Ti\n0.168227 0.831773 0.481966 Ti\n0.168227 0.481966 0.831773 Ti\n0.518034 0.168227 0.168227 Ti\n0.168227 0.168227 0.518034 Ti\n0.168227 0.518034 0.168227 Ti\n0.500000 0.500000 0.139664 Ti\n0.500000 0.860336 0.500000 Ti\n0.860336 0.500000 0.500000 Ti\n0.500000 0.500000 0.860336 Ti\n0.500000 0.139664 0.500000 Ti\n0.139664 0.500000 0.500000 Ti\n0.000000 0.000000 0.357229 Ti\n0.000000 0.642771 0.000000 Ti\n0.642771 0.000000 0.000000 Ti\n0.000000 0.000000 0.642771 Ti\n0.000000 0.357229 0.000000 Ti\n0.357229 0.000000 0.000000 Ti\n0.903160 0.903160 0.096840 Ti\n0.903160 0.096840 0.903160 Ti\n0.096840 0.903160 0.903160 Ti\n0.096840 0.096840 0.096840 Ti\n0.170936 0.170936 0.829064 Ti\n0.170936 0.829064 0.170936 Ti\n0.829064 0.170936 0.170936 Ti\n0.829064 0.829064 0.829064 Ti\n0.974529 0.689838 0.310162 In\n0.689838 0.689838 0.025471 In\n0.689838 0.974529 0.310162 In\n0.974529 0.310162 0.689838 In\n0.689838 0.310162 0.974529 In\n0.689838 0.025471 0.689838 In\n0.025471 0.689838 0.689838 In\n0.310162 0.689838 0.974529 In\n0.310162 0.974529 0.689838 In\n0.025471 0.310162 0.310162 In\n0.310162 0.310162 0.025471 In\n0.310162 0.025471 0.310162 In\n0.659930 0.659930 0.340070 In\n0.659930 0.340070 0.659930 In\n0.340070 0.659930 0.659930 In\n0.340070 0.340070 0.340070 In\n0.350526 0.350526 0.649474 In\n0.350526 0.649474 0.350526 In\n0.649474 0.350526 0.350526 In\n0.649474 0.649474 0.649474 In\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Ti",
"In"
],
"chemical_system": "In-Ti",
"density": 6.333602202155104,
"density_atomic": 0.051810919651217965,
"volume": 1003.6494304686134,
"volume_molar": 11.62330412303043,
"formula_full": "Ti32 In20",
"formula_reduced": "Ti8In5",
"formula_anonymous": "A5B8",
"energy": -313.16366073,
"energy_per_atom": -6.0223780909615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.16366073,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.751000Z",
"spacegroup": 215
},
{
"id": "mp-990248",
"created_at": "2022-09-04T14:43:10.789575Z",
"structure_string": "Ti1 Ag1 F6\n1.0\n-5.262920 0.000000 0.000000\n2.620664 4.787547 0.000000\n-0.040191 -2.842972 -4.843993\nTi Ag F\n1 1 6\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ag\n0.423069 0.003899 0.290931 F\n0.576931 0.996101 0.709069 F\n0.256932 0.413443 0.727376 F\n0.743068 0.586557 0.272624 F\n0.849272 0.641508 0.741204 F\n0.150728 0.358492 0.258796 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Ag",
"F"
],
"chemical_system": "Ag-F-Ti",
"density": 3.6696781019523264,
"density_atomic": 0.06554607054985631,
"volume": 122.05155752113257,
"volume_molar": 9.187645742118713,
"formula_full": "Ti1 Ag1 F6",
"formula_reduced": "TiAgF6",
"formula_anonymous": "ABC6",
"energy": -7.80386425,
"energy_per_atom": -0.97548303125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.03186425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8639293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.119000Z",
"spacegroup": 2
},
{
"id": "mp-766823",
"created_at": "2022-09-04T14:43:10.798566Z",
"structure_string": "Li7 Ti11 O24\n1.0\n2.983509 9.871799 0.000000\n-2.983509 9.871799 0.000000\n0.000000 3.584073 7.636765\nLi Ti O\n7 11 24\ndirect\n0.083660 0.083660 0.794634 Li\n0.751234 0.751234 0.123847 Li\n0.248766 0.248766 0.876153 Li\n0.581880 0.581880 0.541843 Li\n0.418120 0.418120 0.458157 Li\n0.916340 0.916340 0.205366 Li\n0.500000 0.500000 0.000000 Li\n0.337626 0.337626 0.165522 Ti\n0.166612 0.166612 0.332051 Ti\n0.663520 0.174609 0.838287 Ti\n0.174609 0.663520 0.838287 Ti\n0.833388 0.833388 0.667949 Ti\n0.000000 0.000000 0.500000 Ti\n0.662374 0.662374 0.834478 Ti\n0.825391 0.336480 0.161713 Ti\n0.500000 0.000000 0.500000 Ti\n0.336480 0.825391 0.161713 Ti\n0.000000 0.500000 0.500000 Ti\n0.674182 0.674182 0.587762 O\n0.175298 0.175298 0.562744 O\n0.472447 0.027079 0.263071 O\n0.027079 0.472447 0.263071 O\n0.644175 0.179095 0.071207 O\n0.179095 0.644175 0.071207 O\n0.341759 0.341759 0.920268 O\n0.488588 0.488588 0.761815 O\n0.157613 0.157613 0.107391 O\n0.992193 0.992193 0.746773 O\n0.842387 0.842387 0.892609 O\n0.658241 0.658241 0.079732 O\n0.140038 0.693661 0.596213 O\n0.693661 0.140038 0.596213 O\n0.972921 0.527553 0.736929 O\n0.859962 0.306339 0.403787 O\n0.527553 0.972921 0.736929 O\n0.306339 0.859962 0.403787 O\n0.007807 0.007807 0.253227 O\n0.824702 0.824702 0.437256 O\n0.511412 0.511412 0.238185 O\n0.325818 0.325818 0.412238 O\n0.820905 0.355825 0.928793 O\n0.355825 0.820905 0.928793 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.5404156906230857,
"density_atomic": 0.09336545365607235,
"volume": 449.84518743639586,
"volume_molar": 6.450073902263237,
"formula_full": "Li7 Ti11 O24",
"formula_reduced": "Li7Ti11O24",
"formula_anonymous": "A7B11C24",
"energy": -354.78371458,
"energy_per_atom": -8.447231299523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.29571458000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9952298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.314000Z",
"spacegroup": 12
},
{
"id": "mp-1202879",
"created_at": "2022-09-04T14:43:10.800235Z",
"structure_string": "Na4 Ga4 Se8 O24\n1.0\n5.403048 0.000000 0.000000\n0.000000 7.964049 0.000000\n0.000000 0.000000 12.694239\nNa Ga Se O\n4 4 8 24\ndirect\n0.250000 0.489383 0.385311 Na\n0.250000 0.010617 0.885311 Na\n0.750000 0.510617 0.614689 Na\n0.750000 0.989383 0.114689 Na\n0.750000 0.799537 0.398419 Ga\n0.750000 0.700463 0.898419 Ga\n0.250000 0.200463 0.601581 Ga\n0.250000 0.299537 0.101581 Ga\n0.250000 0.789609 0.566484 Se\n0.250000 0.710391 0.066484 Se\n0.750000 0.210391 0.433516 Se\n0.750000 0.289609 0.933516 Se\n0.750000 0.509747 0.205805 Se\n0.750000 0.990253 0.705805 Se\n0.250000 0.490253 0.794195 Se\n0.250000 0.009747 0.294195 Se\n0.250000 0.991998 0.519905 O\n0.250000 0.508002 0.019905 O\n0.750000 0.008002 0.480095 O\n0.750000 0.491998 0.980095 O\n0.005059 0.700611 0.498052 O\n0.494941 0.799389 0.998052 O\n0.505059 0.299389 0.501948 O\n0.994941 0.200611 0.001948 O\n0.994941 0.299389 0.501948 O\n0.505059 0.200611 0.001948 O\n0.494941 0.700611 0.498052 O\n0.005059 0.799389 0.998052 O\n0.750000 0.566210 0.338122 O\n0.750000 0.933790 0.838122 O\n0.250000 0.433790 0.661878 O\n0.250000 0.066210 0.161878 O\n0.999566 0.372813 0.211570 O\n0.500434 0.127187 0.711570 O\n0.499566 0.627187 0.788430 O\n0.000434 0.872813 0.288430 O\n0.000434 0.627187 0.788430 O\n0.499566 0.872813 0.288430 O\n0.500434 0.372813 0.211570 O\n0.999566 0.127187 0.711570 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Ga",
"Se",
"O"
],
"chemical_system": "Ga-Na-O-Se",
"density": 4.214972788750959,
"density_atomic": 0.0732285730451493,
"volume": 546.2348689402684,
"volume_molar": 8.22375817194612,
"formula_full": "Na4 Ga4 Se8 O24",
"formula_reduced": "NaGa(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -230.76038144,
"energy_per_atom": -5.769009536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.27238144,
"band_gap": 3.2216000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00468,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.040000Z",
"spacegroup": 62
}
]
}