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=139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=137",
"results": [
{
"id": "mp-726315",
"created_at": "2022-09-04T14:40:53.614131Z",
"structure_string": "La8 Se16 O48\n1.0\n7.210926 0.000000 0.000000\n0.000000 8.620836 0.000000\n0.000000 0.000000 19.338913\nLa Se O\n8 16 48\ndirect\n0.412618 0.659352 0.413310 La\n0.587382 0.340648 0.913310 La\n0.412618 0.840648 0.913310 La\n0.587382 0.159352 0.413310 La\n0.911473 0.551001 0.501792 La\n0.088527 0.448999 0.001792 La\n0.911473 0.948999 0.001792 La\n0.088527 0.051001 0.501792 La\n0.929693 0.807742 0.360870 Se\n0.070307 0.192258 0.860870 Se\n0.929693 0.692258 0.860870 Se\n0.070307 0.307742 0.360870 Se\n0.430887 0.404613 0.553047 Se\n0.569113 0.595387 0.053047 Se\n0.430887 0.095387 0.053047 Se\n0.569113 0.904613 0.553047 Se\n0.471532 0.865000 0.264140 Se\n0.528468 0.135000 0.764140 Se\n0.471532 0.635000 0.764140 Se\n0.528468 0.365000 0.264140 Se\n0.941480 0.351421 0.651696 Se\n0.058520 0.648579 0.151696 Se\n0.941480 0.148579 0.151696 Se\n0.058520 0.851421 0.651696 Se\n0.762066 0.686077 0.395697 O\n0.237934 0.313923 0.895697 O\n0.762066 0.813923 0.895697 O\n0.237934 0.186077 0.395697 O\n0.865607 0.992675 0.382617 O\n0.134393 0.007325 0.882617 O\n0.865607 0.507325 0.882617 O\n0.134393 0.492675 0.382617 O\n0.094736 0.786247 0.428307 O\n0.905264 0.213753 0.928307 O\n0.094736 0.713753 0.928307 O\n0.905264 0.286247 0.428307 O\n0.368001 0.220133 0.529827 O\n0.631999 0.779867 0.029827 O\n0.368001 0.279867 0.029827 O\n0.631999 0.720133 0.529827 O\n0.595620 0.426064 0.485890 O\n0.404380 0.573936 0.985890 O\n0.595620 0.073936 0.985890 O\n0.404380 0.926064 0.485890 O\n0.263749 0.528626 0.519027 O\n0.736251 0.471374 0.019027 O\n0.263749 0.971374 0.019027 O\n0.736251 0.028626 0.519027 O\n0.348960 0.697006 0.274914 O\n0.651040 0.302994 0.774914 O\n0.348960 0.802994 0.774914 O\n0.651040 0.197006 0.274914 O\n0.472941 0.925197 0.349496 O\n0.527059 0.074803 0.849496 O\n0.472941 0.574803 0.849496 O\n0.527059 0.425197 0.349496 O\n0.688496 0.824134 0.239428 O\n0.311504 0.175866 0.739428 O\n0.688496 0.675866 0.739428 O\n0.311504 0.324134 0.239428 O\n0.991279 0.281629 0.569444 O\n0.008721 0.718371 0.069444 O\n0.991279 0.218371 0.069444 O\n0.008721 0.781629 0.569444 O\n0.799813 0.498426 0.626300 O\n0.200187 0.501574 0.126300 O\n0.799813 0.001574 0.126300 O\n0.200187 0.998426 0.626300 O\n0.132562 0.428808 0.687599 O\n0.867438 0.571192 0.187599 O\n0.132562 0.071192 0.187599 O\n0.867438 0.928808 0.687599 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"La",
"Se",
"O"
],
"chemical_system": "La-O-Se",
"density": 4.340724888498233,
"density_atomic": 0.05989078627217147,
"volume": 1202.1882576862267,
"volume_molar": 10.055204038618903,
"formula_full": "La8 Se16 O48",
"formula_reduced": "La(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -473.12745325,
"energy_per_atom": -6.571214628472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.15145325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.914000Z",
"spacegroup": 29
},
{
"id": "mp-1079951",
"created_at": "2022-09-04T14:40:53.618615Z",
"structure_string": "Na4 Co2 Se4\n1.0\n-2.914800 3.250626 6.026480\n2.914800 -3.250626 6.026480\n2.914800 3.250626 -6.026480\nNa Co Se\n4 2 4\ndirect\n0.812190 0.642165 0.170026 Na\n0.187810 0.357835 0.829974 Na\n0.472139 0.142165 0.329974 Na\n0.527861 0.857835 0.670026 Na\n0.000000 0.750000 0.750000 Co\n0.000000 0.250000 0.250000 Co\n0.676840 0.386825 0.290015 Se\n0.323160 0.613175 0.709985 Se\n0.096811 0.886825 0.209985 Se\n0.903189 0.113175 0.790015 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Co",
"Se"
],
"chemical_system": "Co-Na-Se",
"density": 3.82172178997497,
"density_atomic": 0.04378249668717159,
"volume": 228.4017759756956,
"volume_molar": 13.754676447596253,
"formula_full": "Na4 Co2 Se4",
"formula_reduced": "Na2CoSe2",
"formula_anonymous": "AB2C2",
"energy": -41.9779648,
"energy_per_atom": -4.19779648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.0899648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9973389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.280000Z",
"spacegroup": 72
},
{
"id": "mp-1079868",
"created_at": "2022-09-04T14:40:53.660063Z",
"structure_string": "Ce3 Al3 Cu3\n1.0\n3.535493 -6.123654 0.000000\n3.535493 6.123654 0.000000\n0.000000 0.000000 4.125164\nCe Al Cu\n3 3 3\ndirect\n0.419749 0.419749 0.500000 Ce\n0.580251 0.000000 0.500000 Ce\n0.000000 0.580251 0.500000 Ce\n0.770090 0.770090 0.000000 Al\n0.229910 0.000000 0.000000 Al\n0.000000 0.229910 0.000000 Al\n0.666667 0.333333 0.000000 Cu\n0.333333 0.666667 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Cu"
],
"chemical_system": "Al-Ce-Cu",
"density": 6.432500137311189,
"density_atomic": 0.05038609125683193,
"volume": 178.62072201879076,
"volume_molar": 11.951990340555435,
"formula_full": "Ce3 Al3 Cu3",
"formula_reduced": "CeAlCu",
"formula_anonymous": "ABC",
"energy": -44.24510682,
"energy_per_atom": -4.91612298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.24510682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6881423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.583000Z",
"spacegroup": 189
},
{
"id": "mp-1044622",
"created_at": "2022-09-04T14:40:53.673681Z",
"structure_string": "Mg6 Ti12 O24\n1.0\n3.005584 -5.205824 0.000000\n3.005584 5.205824 0.000000\n0.000000 0.000000 14.931031\nMg Ti O\n6 12 24\ndirect\n0.000000 0.000000 0.045152 Mg\n0.333333 0.666667 0.371407 Mg\n0.333333 0.666667 0.003444 Mg\n0.666667 0.333333 0.704908 Mg\n0.000000 0.000000 0.292137 Mg\n0.333333 0.666667 0.625788 Mg\n0.990105 0.495052 0.166847 Ti\n0.504948 0.009895 0.166847 Ti\n0.334064 0.167032 0.499759 Ti\n0.504948 0.495052 0.166847 Ti\n0.666667 0.333333 0.340390 Ti\n0.832968 0.665936 0.499759 Ti\n0.676503 0.838251 0.830551 Ti\n0.832968 0.167032 0.499759 Ti\n0.161749 0.838251 0.830551 Ti\n0.000000 0.000000 0.665539 Ti\n0.161749 0.323497 0.830551 Ti\n0.666667 0.333333 0.952989 Ti\n0.178422 0.356844 0.091441 O\n0.333333 0.666667 0.239512 O\n0.178422 0.821578 0.091441 O\n0.643156 0.821578 0.091441 O\n0.359639 0.179820 0.249610 O\n0.508658 0.017315 0.419614 O\n0.820180 0.179820 0.249610 O\n0.666667 0.333333 0.080785 O\n0.508658 0.491342 0.419614 O\n0.666667 0.333333 0.573727 O\n0.820180 0.640361 0.249610 O\n0.982685 0.491342 0.419614 O\n0.689233 0.844617 0.580550 O\n0.842026 0.684052 0.751095 O\n0.155383 0.844617 0.580550 O\n0.000000 0.000000 0.425094 O\n0.000000 0.000000 0.910787 O\n0.842026 0.157974 0.751095 O\n0.155383 0.310767 0.580550 O\n0.315948 0.157974 0.751095 O\n0.013683 0.506842 0.913600 O\n0.333333 0.666667 0.758710 O\n0.493158 0.506842 0.913600 O\n0.493158 0.986317 0.913600 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.924337992296119,
"density_atomic": 0.08988995151678005,
"volume": 467.23798701971407,
"volume_molar": 6.699459348218502,
"formula_full": "Mg6 Ti12 O24",
"formula_reduced": "MgTi2O4",
"formula_anonymous": "AB2C4",
"energy": -357.8790065200001,
"energy_per_atom": -8.520928726666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.39100652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0556419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.376000Z",
"spacegroup": 156
},
{
"id": "mp-1179115",
"created_at": "2022-09-04T14:40:53.708712Z",
"structure_string": "Tl8 Te4 S4 O40\n1.0\n6.487615 0.000000 0.000000\n0.000000 9.841540 0.000000\n0.000000 4.423309 12.309686\nTl Te S O\n8 4 4 40\ndirect\n0.520251 0.644550 0.570456 Tl\n0.020251 0.855450 0.429544 Tl\n0.479749 0.355450 0.429544 Tl\n0.979749 0.144550 0.570456 Tl\n0.091321 0.607096 0.087265 Tl\n0.591321 0.892904 0.912735 Tl\n0.908679 0.392904 0.912735 Tl\n0.408679 0.107096 0.087265 Tl\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.989621 0.748089 0.750288 S\n0.489621 0.751911 0.249712 S\n0.010379 0.251911 0.249712 S\n0.510379 0.248089 0.750288 S\n0.764213 0.755790 0.749491 O\n0.264213 0.744210 0.250509 O\n0.235787 0.244210 0.250509 O\n0.735787 0.255790 0.749491 O\n0.570592 0.899109 0.232916 O\n0.070592 0.600891 0.767084 O\n0.429408 0.100891 0.767084 O\n0.929408 0.399109 0.232916 O\n0.578721 0.704559 0.161743 O\n0.078721 0.795441 0.838257 O\n0.421279 0.295441 0.838257 O\n0.921279 0.204559 0.161743 O\n0.058679 0.851295 0.639567 O\n0.558679 0.648705 0.360433 O\n0.941321 0.148705 0.360433 O\n0.441321 0.351295 0.639567 O\n0.293334 0.961570 0.993317 O\n0.793334 0.538430 0.006683 O\n0.706666 0.038430 0.006683 O\n0.206666 0.461570 0.993317 O\n0.425557 0.702946 0.932728 O\n0.925557 0.797054 0.067272 O\n0.574443 0.297054 0.067272 O\n0.074443 0.202946 0.932728 O\n0.090106 0.015829 0.143413 O\n0.590106 0.484171 0.856587 O\n0.909894 0.984171 0.856587 O\n0.409894 0.515829 0.143413 O\n0.417603 0.831060 0.624987 O\n0.917603 0.668940 0.375013 O\n0.582397 0.168940 0.375013 O\n0.082397 0.331060 0.624987 O\n0.201229 0.633812 0.526456 O\n0.701229 0.866188 0.473544 O\n0.798771 0.366188 0.473544 O\n0.298771 0.133812 0.526456 O\n0.319244 0.940943 0.403032 O\n0.819244 0.559057 0.596968 O\n0.680756 0.059057 0.596968 O\n0.180756 0.440943 0.403032 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Tl",
"Te",
"S",
"O"
],
"chemical_system": "O-S-Te-Tl",
"density": 6.156008105623704,
"density_atomic": 0.07125132104419399,
"volume": 785.9503399981274,
"volume_molar": 8.451970674711752,
"formula_full": "Tl8 Te4 S4 O40",
"formula_reduced": "Tl2TeSO10",
"formula_anonymous": "ABC2D10",
"energy": -308.53829362,
"energy_per_atom": -5.509612386071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.05829362,
"band_gap": 0.1636000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0041882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.029000Z",
"spacegroup": 14
},
{
"id": "mp-649186",
"created_at": "2022-09-04T14:40:53.924835Z",
"structure_string": "Os20 C46 S4 O46\n1.0\n5.437103 10.462406 0.000000\n-5.437103 10.462406 0.000000\n0.000000 10.247724 18.756957\nOs C S O\n20 46 4 46\ndirect\n0.980334 0.178425 0.123722 Os\n0.033212 0.966788 0.250000 Os\n0.770908 0.229092 0.250000 Os\n0.825123 0.032617 0.187844 Os\n0.032617 0.825123 0.687844 Os\n0.174877 0.967383 0.812156 Os\n0.122205 0.197649 0.677882 Os\n0.967383 0.174877 0.312156 Os\n0.197649 0.122205 0.177882 Os\n0.178425 0.980334 0.623722 Os\n0.802351 0.877795 0.822118 Os\n0.877795 0.802351 0.322118 Os\n0.692468 0.318284 0.120557 Os\n0.229092 0.770908 0.750000 Os\n0.681716 0.307532 0.379443 Os\n0.318284 0.692468 0.620557 Os\n0.966788 0.033212 0.750000 Os\n0.019666 0.821575 0.876278 Os\n0.307532 0.681716 0.879443 Os\n0.821575 0.019666 0.376278 Os\n0.907306 0.730347 0.247630 C\n0.649602 0.016542 0.859497 C\n0.365460 0.496287 0.660190 C\n0.679487 0.047730 0.463832 C\n0.168666 0.838011 0.308150 C\n0.354654 0.482826 0.908788 C\n0.669177 0.318423 0.468045 C\n0.269653 0.092694 0.252370 C\n0.983458 0.350398 0.640503 C\n0.320513 0.952270 0.536168 C\n0.595245 0.404755 0.250000 C\n0.859747 0.934199 0.939062 C\n0.934199 0.859747 0.439062 C\n0.049472 0.675504 0.664008 C\n0.496287 0.365460 0.160190 C\n0.645346 0.517174 0.091212 C\n0.256159 0.266755 0.115994 C\n0.161989 0.831334 0.191850 C\n0.932664 0.943873 0.616031 C\n0.065801 0.140253 0.560938 C\n0.634540 0.503713 0.339810 C\n0.092694 0.269653 0.752370 C\n0.733245 0.743841 0.384006 C\n0.730347 0.907306 0.747630 C\n0.404755 0.595245 0.750000 C\n0.943873 0.932664 0.116031 C\n0.952270 0.320513 0.036168 C\n0.838011 0.168666 0.808150 C\n0.675504 0.049472 0.164008 C\n0.950528 0.324496 0.335992 C\n0.016542 0.649602 0.359497 C\n0.047730 0.679487 0.963832 C\n0.681577 0.330823 0.031955 C\n0.482826 0.354654 0.408788 C\n0.743841 0.733245 0.884006 C\n0.350398 0.983458 0.140503 C\n0.067336 0.056127 0.383969 C\n0.324496 0.950528 0.835992 C\n0.266755 0.256159 0.615994 C\n0.517174 0.645346 0.591212 C\n0.318423 0.669177 0.968045 C\n0.503713 0.634540 0.839810 C\n0.831334 0.161989 0.691850 C\n0.140253 0.065801 0.060938 C\n0.056127 0.067336 0.883969 C\n0.330823 0.681577 0.531955 C\n0.076516 0.674247 0.806603 S\n0.674247 0.076516 0.306603 S\n0.325753 0.923484 0.693397 S\n0.923484 0.325753 0.193397 S\n0.656745 0.330054 0.522161 O\n0.869899 0.012419 0.571714 O\n0.879545 0.479033 0.166477 O\n0.602781 0.047915 0.520792 O\n0.392091 0.377748 0.686701 O\n0.487569 0.512431 0.250000 O\n0.410740 0.945223 0.851068 O\n0.987581 0.130101 0.928286 O\n0.616172 0.634038 0.074677 O\n0.744429 0.243690 0.660682 O\n0.235262 0.000543 0.020017 O\n0.669946 0.343255 0.977839 O\n0.607909 0.622252 0.313299 O\n0.589260 0.054777 0.148932 O\n0.756310 0.255571 0.839318 O\n0.945223 0.410740 0.351068 O\n0.255571 0.756310 0.339318 O\n0.952085 0.397219 0.979208 O\n0.479033 0.879545 0.666477 O\n0.243690 0.744429 0.160682 O\n0.661541 0.932877 0.712699 O\n0.295971 0.349776 0.082795 O\n0.512431 0.487569 0.750000 O\n0.622252 0.607909 0.813299 O\n0.120455 0.520967 0.833523 O\n0.130101 0.987581 0.428286 O\n0.012419 0.869899 0.071714 O\n0.047915 0.602781 0.020792 O\n0.650224 0.704029 0.417205 O\n0.067123 0.338459 0.787301 O\n0.054777 0.589260 0.648932 O\n0.343255 0.669946 0.477839 O\n0.764738 0.999457 0.979983 O\n0.932877 0.661541 0.212699 O\n0.330054 0.656745 0.022161 O\n0.000543 0.235262 0.520017 O\n0.349776 0.295971 0.582795 O\n0.520967 0.120455 0.333523 O\n0.377748 0.392091 0.186701 O\n0.999457 0.764738 0.479983 O\n0.704029 0.650224 0.917205 O\n0.397219 0.952085 0.479208 O\n0.383828 0.365962 0.925323 O\n0.365962 0.383828 0.425323 O\n0.634038 0.616172 0.574677 O\n0.338459 0.067123 0.287301 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-O-Os-S",
"density": 4.062920111308,
"density_atomic": 0.05435837700235879,
"volume": 2133.985714749474,
"volume_molar": 11.078588236250468,
"formula_full": "Os20 C46 S4 O46",
"formula_reduced": "Os10C23S2O23",
"formula_anonymous": "A2B10C23D23",
"energy": -974.14095533,
"energy_per_atom": -8.397766856293103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -942.53895533,
"band_gap": 1.1232,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.049264,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.475000Z",
"spacegroup": 15
},
{
"id": "mp-1371936",
"created_at": "2022-09-04T14:40:53.613862Z",
"structure_string": "Zn4 Bi4 F20\n1.0\n10.776043 0.000000 0.000000\n0.000000 5.568739 0.000000\n0.000000 2.752721 8.133380\nZn Bi F\n4 4 20\ndirect\n0.992532 0.498485 0.776808 Zn\n0.492532 0.501515 0.723192 Zn\n0.007468 0.501515 0.223192 Zn\n0.507468 0.498485 0.276808 Zn\n0.757789 0.090536 0.608406 Bi\n0.257789 0.909464 0.891594 Bi\n0.242211 0.909464 0.391594 Bi\n0.742211 0.090536 0.108406 Bi\n0.891573 0.394232 0.610748 F\n0.391573 0.605768 0.889252 F\n0.108427 0.605768 0.389252 F\n0.608427 0.394232 0.110748 F\n0.603187 0.363453 0.489034 F\n0.103187 0.636547 0.010966 F\n0.396813 0.636547 0.510966 F\n0.896813 0.363453 0.989034 F\n0.425747 0.162344 0.792394 F\n0.925747 0.837656 0.707606 F\n0.574253 0.837656 0.207606 F\n0.074253 0.162344 0.292394 F\n0.127508 0.261894 0.819068 F\n0.627508 0.738106 0.680932 F\n0.872492 0.738106 0.180932 F\n0.372492 0.261894 0.319068 F\n0.687695 0.176967 0.835409 F\n0.187695 0.823033 0.664591 F\n0.312305 0.823033 0.164591 F\n0.812305 0.176967 0.335409 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Bi",
"F"
],
"chemical_system": "Bi-F-Zn",
"density": 5.026861131915014,
"density_atomic": 0.057368142552896226,
"volume": 488.0757638994959,
"volume_molar": 10.49736054195461,
"formula_full": "Zn4 Bi4 F20",
"formula_reduced": "ZnBiF5",
"formula_anonymous": "ABC5",
"energy": -132.41999709,
"energy_per_atom": -4.7292856103571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.17999709,
"band_gap": 4.0915,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.722000Z",
"spacegroup": 14
},
{
"id": "mp-758791",
"created_at": "2022-09-04T14:40:53.618485Z",
"structure_string": "Li10 Mn10 O24\n1.0\n5.029705 0.000000 0.000000\n-2.426551 4.430239 0.000000\n-1.189681 -1.600145 19.656857\nLi Mn O\n10 10 24\ndirect\n0.077590 0.900514 0.265336 Li\n0.128496 0.621934 0.375058 Li\n0.275471 0.779012 0.764268 Li\n0.582304 0.394931 0.765854 Li\n0.472198 0.975202 0.485878 Li\n0.621465 0.125823 0.875362 Li\n0.853832 0.665750 0.484125 Li\n0.968945 0.475335 0.985511 Li\n0.772864 0.282167 0.264307 Li\n0.666833 0.858332 0.985020 Li\n0.211641 0.038253 0.624873 Mn\n0.450572 0.299699 0.374856 Mn\n0.959055 0.800823 0.874870 Mn\n0.377806 0.872320 0.125256 Mn\n0.710735 0.536791 0.124392 Mn\n0.286329 0.453107 0.875286 Mn\n0.044923 0.208339 0.125292 Mn\n0.879458 0.370388 0.625202 Mn\n0.542617 0.707339 0.625038 Mn\n0.787551 0.961779 0.374904 Mn\n0.258296 0.106922 0.822407 O\n0.142224 0.997871 0.427820 O\n0.523807 0.352595 0.575119 O\n0.026810 0.526550 0.180510 O\n0.654655 0.517479 0.929325 O\n0.280934 0.775043 0.930304 O\n0.222278 0.727402 0.568802 O\n0.401323 0.222012 0.174565 O\n0.750217 0.610253 0.322030 O\n0.525127 0.024010 0.681120 O\n0.900685 0.724826 0.675001 O\n0.461036 0.982179 0.319669 O\n0.088284 0.244424 0.320654 O\n0.242245 0.397034 0.675302 O\n0.008256 0.847699 0.073851 O\n0.770951 0.286249 0.430102 O\n0.727726 0.217534 0.069143 O\n0.964815 0.478894 0.819903 O\n0.590372 0.735893 0.820809 O\n0.354658 0.523855 0.075497 O\n0.507143 0.659125 0.429079 O\n0.849397 0.010326 0.574717 O\n0.986971 0.146712 0.927735 O\n0.748511 0.897143 0.176086 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8016252399917136,
"density_atomic": 0.10045439179326865,
"volume": 438.0097197796025,
"volume_molar": 5.994900424456643,
"formula_full": "Li10 Mn10 O24",
"formula_reduced": "Li5Mn5O12",
"formula_anonymous": "A5B5C12",
"energy": -319.39434115,
"energy_per_atom": -7.258962298863636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.22634115,
"band_gap": 0.1713999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.622000Z",
"spacegroup": 1
},
{
"id": "mp-759968",
"created_at": "2022-09-04T14:40:53.619442Z",
"structure_string": "Na4 Bi2 O6\n1.0\n5.037451 3.031577 0.000000\n-5.037451 3.031577 0.000000\n0.000000 2.151156 5.473444\nNa Bi O\n4 2 6\ndirect\n0.917868 0.082132 0.250000 Na\n0.244529 0.755471 0.250000 Na\n0.755471 0.244529 0.750000 Na\n0.082132 0.917868 0.750000 Na\n0.590932 0.409068 0.250000 Bi\n0.409068 0.590932 0.750000 Bi\n0.218832 0.355227 0.501537 O\n0.355227 0.218832 0.001537 O\n0.500000 0.000000 0.500000 O\n0.781168 0.644773 0.498463 O\n0.000000 0.500000 0.000000 O\n0.644773 0.781168 0.998463 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O",
"density": 6.018546272683181,
"density_atomic": 0.07178126920664056,
"volume": 167.17453080210885,
"volume_molar": 8.38957129981046,
"formula_full": "Na4 Bi2 O6",
"formula_reduced": "Na2BiO3",
"formula_anonymous": "AB2C3",
"energy": -63.50051383,
"energy_per_atom": -5.291709485833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.37851383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.308000Z",
"spacegroup": 15
},
{
"id": "mp-1025149",
"created_at": "2022-09-04T14:40:53.624913Z",
"structure_string": "Ti4 B2\n1.0\n-2.829069 2.829069 2.368265\n2.829069 -2.829069 2.368265\n2.829069 2.829069 -2.368265\nTi B\n4 2\ndirect\n0.664400 0.164400 0.828800 Ti\n0.335600 0.835600 0.171200 Ti\n0.835600 0.664400 0.500000 Ti\n0.164400 0.335600 0.500000 Ti\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ti",
"B"
],
"chemical_system": "B-Ti",
"density": 4.6669677421906,
"density_atomic": 0.0791359613559446,
"volume": 75.81888053413137,
"volume_molar": 7.609866180702717,
"formula_full": "Ti4 B2",
"formula_reduced": "Ti2B",
"formula_anonymous": "AB2",
"energy": -47.30716452,
"energy_per_atom": -7.88452742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.30716452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.888000Z",
"spacegroup": 140
},
{
"id": "mp-22584",
"created_at": "2022-09-04T14:40:53.661486Z",
"structure_string": "Li2 Mn4 O8\n1.0\n0.000000 4.211237 4.211237\n4.211237 0.000000 4.211237\n4.211237 4.211237 0.000000\nLi Mn O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.625000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.914424 0.361859 0.361859 O\n0.361859 0.914424 0.361859 O\n0.361859 0.361859 0.914424 O\n0.361859 0.361859 0.361859 O\n0.335576 0.888141 0.888141 O\n0.888141 0.335576 0.888141 O\n0.888141 0.888141 0.335576 O\n0.888141 0.888141 0.888141 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.020256461270671,
"density_atomic": 0.09372792230878299,
"volume": 149.36850892605455,
"volume_molar": 6.4251298990286925,
"formula_full": "Li2 Mn4 O8",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -108.37338567,
"energy_per_atom": -7.740956119285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.20538567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.134000Z",
"spacegroup": 227
},
{
"id": "mp-1219046",
"created_at": "2022-09-04T14:40:53.666073Z",
"structure_string": "Sn4 Sb2 S4 I6\n1.0\n2.163719 -7.469086 0.000000\n2.163719 7.469086 0.000000\n0.000000 0.000000 17.461303\nSn Sb S I\n4 2 4 6\ndirect\n0.870720 0.129280 0.493796 Sn\n0.140246 0.859754 0.524104 Sn\n0.859754 0.140246 0.024104 Sn\n0.129280 0.870720 0.993796 Sn\n0.209569 0.790431 0.290295 Sb\n0.790431 0.209569 0.790295 Sb\n0.272548 0.727452 0.419223 S\n0.729271 0.270729 0.578826 S\n0.270729 0.729271 0.078826 S\n0.727452 0.272548 0.919223 S\n0.845470 0.154530 0.249337 I\n0.154530 0.845470 0.749337 I\n0.573582 0.426418 0.349858 I\n0.442973 0.557027 0.610470 I\n0.557027 0.442973 0.110470 I\n0.426418 0.573582 0.849858 I\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sn",
"Sb",
"S",
"I"
],
"chemical_system": "I-S-Sb-Sn",
"density": 4.73121652507062,
"density_atomic": 0.02834947493865591,
"volume": 564.3843504904992,
"volume_molar": 21.24251250871851,
"formula_full": "Sn4 Sb2 S4 I6",
"formula_reduced": "Sn2SbS2I3",
"formula_anonymous": "AB2C2D3",
"energy": -60.0623255,
"energy_per_atom": -3.75389534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.7763255,
"band_gap": 1.0658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.713000Z",
"spacegroup": 36
}
]
}