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=12094",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=12092",
"results": [
{
"id": "mp-1194160",
"created_at": "2022-09-04T14:39:19.287298Z",
"structure_string": "Ba2 Hf2 Si6 O18\n1.0\n3.417956 -5.920073 0.000000\n3.417956 5.920073 0.000000\n0.000000 0.000000 10.110180\nBa Hf Si O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.000000 Hf\n0.333333 0.666667 0.500000 Hf\n0.947543 0.393875 0.750000 Si\n0.606125 0.553669 0.750000 Si\n0.446331 0.052457 0.750000 Si\n0.947543 0.553669 0.250000 Si\n0.606125 0.052457 0.250000 Si\n0.446331 0.393875 0.250000 Si\n0.861323 0.581173 0.750000 O\n0.418827 0.280150 0.750000 O\n0.719850 0.138677 0.750000 O\n0.861323 0.280150 0.250000 O\n0.418827 0.138677 0.250000 O\n0.719850 0.581173 0.250000 O\n0.087220 0.410884 0.883800 O\n0.589116 0.676336 0.883800 O\n0.323664 0.912780 0.883800 O\n0.087220 0.410884 0.616200 O\n0.589116 0.676336 0.616200 O\n0.323664 0.912780 0.616200 O\n0.087220 0.676336 0.383800 O\n0.589116 0.912780 0.383800 O\n0.323664 0.410884 0.383800 O\n0.087220 0.676336 0.116200 O\n0.589116 0.912780 0.116200 O\n0.323664 0.410884 0.116200 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Hf",
"Si",
"O"
],
"chemical_system": "Ba-Hf-O-Si",
"density": 4.416212299547594,
"density_atomic": 0.06843458189214441,
"volume": 409.1498658401845,
"volume_molar": 8.799850300088236,
"formula_full": "Ba2 Hf2 Si6 O18",
"formula_reduced": "BaHf(SiO3)3",
"formula_anonymous": "ABC3D9",
"energy": -243.92416706000003,
"energy_per_atom": -8.711577395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.55816706,
"band_gap": 4.6887,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001935,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.108000Z",
"spacegroup": 188
},
{
"id": "mp-1245920",
"created_at": "2022-09-04T14:39:10.933435Z",
"structure_string": "Al2 C12 N18\n1.0\n7.520285 0.974193 0.000000\n11.103496 7.657333 0.000000\n0.000000 0.000000 11.623016\nAl C N\n2 12 18\ndirect\n0.000000 0.277527 0.250000 Al\n0.000000 0.722473 0.750000 Al\n0.676169 0.785178 0.250000 C\n0.676169 0.538653 0.750000 C\n0.323831 0.214822 0.750000 C\n0.323831 0.461347 0.250000 C\n0.676117 0.307946 0.905258 C\n0.676117 0.015937 0.094742 C\n0.676117 0.307946 0.594742 C\n0.676117 0.015937 0.405258 C\n0.323883 0.692054 0.094742 C\n0.323883 0.984063 0.905258 C\n0.323883 0.692054 0.405258 C\n0.323883 0.984063 0.594742 C\n0.000000 0.575780 0.250000 N\n0.000000 0.424220 0.750000 N\n0.375083 0.975898 0.250000 N\n0.375083 0.649018 0.750000 N\n0.624917 0.024102 0.750000 N\n0.624917 0.350982 0.250000 N\n0.000000 0.122849 0.953062 N\n0.000000 0.877151 0.046938 N\n0.000000 0.122849 0.546938 N\n0.000000 0.877151 0.453062 N\n0.374717 0.478402 0.864809 N\n0.374717 0.146881 0.135191 N\n0.374717 0.478402 0.635191 N\n0.374717 0.146881 0.364809 N\n0.625283 0.521598 0.135191 N\n0.625283 0.853119 0.864809 N\n0.625283 0.521598 0.364809 N\n0.625283 0.853119 0.635191 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Al",
"C",
"N"
],
"chemical_system": "Al-C-N",
"density": 1.3752925511322167,
"density_atomic": 0.05886793892136742,
"volume": 543.5896106833951,
"volume_molar": 10.22991609752814,
"formula_full": "Al2 C12 N18",
"formula_reduced": "Al(C2N3)3",
"formula_anonymous": "AB6C9",
"energy": -268.56952484,
"energy_per_atom": -8.39279765125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.07152484,
"band_gap": 3.9827,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.106000Z",
"spacegroup": 63
},
{
"id": "mp-778608",
"created_at": "2022-09-04T14:39:28.828396Z",
"structure_string": "Li12 Fe2 O8 F2\n1.0\n9.601886 0.000000 0.000000\n0.000000 5.005962 0.000000\n0.000000 2.398824 4.731149\nLi Fe O F\n12 2 8 2\ndirect\n0.255120 0.421429 0.397913 Li\n0.755786 0.198646 0.380073 Li\n0.999281 0.743320 0.480282 Li\n0.493409 0.775028 0.435154 Li\n0.993409 0.224972 0.564846 Li\n0.499281 0.256680 0.519718 Li\n0.755120 0.578571 0.602087 Li\n0.255786 0.801354 0.619927 Li\n0.554113 0.278147 0.021648 Li\n0.937863 0.334123 0.006821 Li\n0.054113 0.721853 0.978352 Li\n0.437863 0.665877 0.993179 Li\n0.261663 0.185361 0.989240 Fe\n0.761663 0.814639 0.010760 Fe\n0.901171 0.559793 0.281992 O\n0.605998 0.585190 0.246828 O\n0.379988 0.140732 0.302468 O\n0.879988 0.859268 0.697532 O\n0.401171 0.440207 0.718008 O\n0.105998 0.414810 0.753172 O\n0.749893 0.206512 0.989342 O\n0.249893 0.793488 0.010658 O\n0.105717 0.101092 0.343157 F\n0.605717 0.898908 0.656843 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.635811250923724,
"density_atomic": 0.10553597385236962,
"volume": 227.41060819292494,
"volume_molar": 5.706244553562514,
"formula_full": "Li12 Fe2 O8 F2",
"formula_reduced": "Li6FeO4F",
"formula_anonymous": "ABC4D6",
"energy": -134.50537201,
"energy_per_atom": -5.604390500416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.57337201,
"band_gap": 2.4372,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9983592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.105000Z",
"spacegroup": 4
},
{
"id": "mp-579463",
"created_at": "2022-09-04T14:39:47.237261Z",
"structure_string": "Cu8 Pb4 Se12 O36\n1.0\n7.569103 -0.008138 2.305632\n-0.336255 9.375788 1.218675\n-0.034617 -0.033161 12.727786\nCu Pb Se O\n8 4 12 36\ndirect\n0.557501 0.559318 0.297158 Cu\n0.620494 0.169049 0.303154 Cu\n0.774265 0.169571 0.038996 Cu\n0.379506 0.830951 0.696846 Cu\n0.442499 0.440682 0.702842 Cu\n0.225735 0.830429 0.961004 Cu\n0.165367 0.241552 0.013707 Cu\n0.834633 0.758448 0.986293 Cu\n0.051837 0.140632 0.341970 Pb\n0.125320 0.662026 0.348782 Pb\n0.874680 0.337974 0.651218 Pb\n0.948163 0.859368 0.658030 Pb\n0.677436 0.626067 0.506187 Se\n0.914788 0.444567 0.175262 Se\n0.125033 0.105539 0.805169 Se\n0.085212 0.555433 0.824738 Se\n0.434338 0.875308 0.127715 Se\n0.874967 0.894461 0.194831 Se\n0.551667 0.629368 0.871391 Se\n0.637421 0.091353 0.553859 Se\n0.362579 0.908647 0.446141 Se\n0.448333 0.370632 0.128609 Se\n0.322564 0.373933 0.493813 Se\n0.565662 0.124692 0.872285 Se\n0.987084 0.830600 0.069033 O\n0.850661 0.139895 0.549726 O\n0.257666 0.381226 0.636056 O\n0.246094 0.286269 0.139845 O\n0.632911 0.442669 0.560429 O\n0.431072 0.779134 0.838356 O\n0.042716 0.642177 0.940248 O\n0.367089 0.557331 0.439571 O\n0.732326 0.536618 0.157425 O\n0.343262 0.108962 0.950841 O\n0.957284 0.357823 0.059752 O\n0.149339 0.860105 0.450274 O\n0.131586 0.922867 0.840554 O\n0.302971 0.953050 0.582957 O\n0.343394 0.749180 0.068730 O\n0.119429 0.346841 0.474688 O\n0.563233 0.226798 0.750283 O\n0.622663 0.923812 0.631289 O\n0.568928 0.220866 0.161644 O\n0.697029 0.046950 0.417043 O\n0.656606 0.250820 0.931270 O\n0.436767 0.773202 0.249717 O\n0.040731 0.899102 0.257287 O\n0.012916 0.169400 0.930967 O\n0.753906 0.713731 0.860155 O\n0.267674 0.463382 0.842575 O\n0.180418 0.690043 0.713799 O\n0.742334 0.618774 0.363944 O\n0.377337 0.076188 0.368711 O\n0.385918 0.435302 0.253988 O\n0.656738 0.891038 0.049159 O\n0.819582 0.309957 0.286201 O\n0.880571 0.653159 0.525312 O\n0.959269 0.100898 0.742713 O\n0.868414 0.077133 0.159446 O\n0.614082 0.564698 0.746012 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Cu",
"Pb",
"Se",
"O"
],
"chemical_system": "Cu-O-Pb-Se",
"density": 5.253017951622516,
"density_atomic": 0.06635044239428232,
"volume": 904.2893737385303,
"volume_molar": 9.076263160709463,
"formula_full": "Cu8 Pb4 Se12 O36",
"formula_reduced": "Cu2Pb(SeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -340.78406550000005,
"energy_per_atom": -5.679734425000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.0520655,
"band_gap": 0.2694000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0022009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.104000Z",
"spacegroup": 2
},
{
"id": "mp-777777",
"created_at": "2022-09-04T14:39:31.242198Z",
"structure_string": "P2 H36 C12 N6 O2\n1.0\n12.958891 0.000000 0.000000\n0.000000 6.625278 0.000000\n0.000000 1.692981 6.418128\nP H C N O\n2 36 12 6 2\ndirect\n0.750000 0.870081 0.482419 P\n0.250000 0.129919 0.517581 P\n0.490613 0.906333 0.723551 H\n0.009387 0.906333 0.723551 H\n0.378901 0.792361 0.865903 H\n0.121099 0.792361 0.865903 H\n0.388838 0.807497 0.593281 H\n0.111162 0.807497 0.593281 H\n0.847524 0.877241 0.025201 H\n0.652476 0.877241 0.025201 H\n0.960485 0.768488 0.165948 H\n0.539515 0.768488 0.165948 H\n0.845926 0.529522 0.850691 H\n0.654074 0.529522 0.850691 H\n0.912789 0.580355 0.607488 H\n0.587211 0.580355 0.607488 H\n0.160392 0.656152 0.303014 H\n0.339608 0.656152 0.303014 H\n0.839718 0.637850 0.224615 H\n0.660282 0.637850 0.224615 H\n0.160282 0.362150 0.775385 H\n0.339718 0.362150 0.775385 H\n0.839608 0.343848 0.696986 H\n0.660392 0.343848 0.696986 H\n0.412789 0.419645 0.392512 H\n0.087211 0.419645 0.392512 H\n0.154074 0.470478 0.149309 H\n0.345926 0.470478 0.149309 H\n0.460485 0.231512 0.834052 H\n0.039515 0.231512 0.834052 H\n0.347524 0.122759 0.974799 H\n0.152476 0.122759 0.974799 H\n0.888838 0.192503 0.406719 H\n0.611162 0.192503 0.406719 H\n0.878901 0.207639 0.134097 H\n0.621099 0.207639 0.134097 H\n0.509387 0.093667 0.276449 H\n0.990613 0.093667 0.276449 H\n0.406352 0.888624 0.713746 C\n0.093648 0.888624 0.713746 C\n0.876777 0.791567 0.179813 C\n0.623223 0.791567 0.179813 C\n0.842787 0.511632 0.689560 C\n0.657213 0.511632 0.689560 C\n0.342787 0.488368 0.310440 C\n0.157213 0.488368 0.310440 C\n0.376777 0.208433 0.820187 C\n0.123223 0.208433 0.820187 C\n0.906352 0.111376 0.286254 C\n0.593648 0.111376 0.286254 C\n0.858190 0.905279 0.338296 N\n0.641810 0.905279 0.338296 N\n0.750000 0.610648 0.581740 N\n0.250000 0.389352 0.418260 N\n0.358190 0.094721 0.661704 N\n0.141810 0.094721 0.661704 N\n0.250000 0.990022 0.373322 O\n0.750000 0.009978 0.626678 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P",
"density": 1.0800346948001762,
"density_atomic": 0.10525619741174524,
"volume": 551.036437057605,
"volume_molar": 5.721412048016857,
"formula_full": "P2 H36 C12 N6 O2",
"formula_reduced": "PH18C6N3O",
"formula_anonymous": "ABC3D6E18",
"energy": -321.33593475000004,
"energy_per_atom": -5.540274737068966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.79593475,
"band_gap": 3.7876,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.103000Z",
"spacegroup": 11
},
{
"id": "mp-988320",
"created_at": "2022-09-04T14:39:34.263688Z",
"structure_string": "Sr20 Cu10 Bi20 O58\n1.0\n5.403426 0.000000 0.000000\n2.701713 13.618726 0.000000\n2.701713 3.040869 24.813060\nSr Cu Bi O\n20 10 20 58\ndirect\n0.185593 0.839786 0.511098 Sr\n0.195209 0.421210 0.927891 Sr\n0.828355 0.749455 0.871991 Sr\n0.846109 0.578790 0.072109 Sr\n0.690164 0.507185 0.827733 Sr\n0.207479 0.059491 0.321781 Sr\n0.707718 0.337914 0.028452 Sr\n0.714105 0.159916 0.226227 Sr\n0.834708 0.160214 0.488902 Sr\n0.701192 0.951932 0.416586 Sr\n0.355246 0.492815 0.172267 Sr\n0.206909 0.250545 0.128009 Sr\n0.177339 0.614758 0.717677 Sr\n0.332673 0.048068 0.583414 Sr\n0.844904 0.385242 0.282323 Sr\n0.327961 0.840084 0.773773 Sr\n0.341352 0.662086 0.971548 Sr\n0.680036 0.726462 0.609463 Sr\n0.344112 0.273538 0.390537 Sr\n0.826206 0.940509 0.678219 Sr\n0.779776 0.176267 0.355651 Cu\n0.758926 0.941761 0.547870 Cu\n0.247859 0.823733 0.644349 Cu\n0.784847 0.375251 0.154800 Cu\n0.767582 0.542494 0.948654 Cu\n0.276433 0.457506 0.051346 Cu\n0.269295 0.058239 0.452130 Cu\n0.254795 0.624749 0.845200 Cu\n0.284494 0.280208 0.255738 Cu\n0.748549 0.719792 0.744262 Cu\n0.117496 0.975630 0.179110 Bi\n0.954623 0.462429 0.429755 Bi\n0.487498 0.411304 0.682327 Bi\n0.147933 0.325937 0.776946 Bi\n0.391421 0.595298 0.315099 Bi\n0.408724 0.345882 0.533402 Bi\n0.572255 0.231356 0.891175 Bi\n0.115668 0.148691 0.987844 Bi\n0.529440 0.654118 0.466598 Bi\n0.962757 0.024370 0.820890 Bi\n0.449725 0.768644 0.108825 Bi\n0.965203 0.226193 0.633062 Bi\n0.045050 0.674063 0.223054 Bi\n0.575298 0.880928 0.270927 Bi\n0.577212 0.066012 0.085329 Bi\n0.062438 0.537571 0.570245 Bi\n0.425870 0.933988 0.914671 Bi\n0.423443 0.119072 0.729073 Bi\n0.979133 0.851309 0.012156 Bi\n0.105947 0.773807 0.366938 Bi\n0.524124 0.307999 0.810127 O\n0.163771 0.108686 0.212505 O\n0.157768 0.461150 0.805784 O\n0.890835 0.538850 0.194216 O\n0.090939 0.664331 0.608991 O\n0.497069 0.669722 0.792258 O\n0.519203 0.497785 0.999225 O\n0.403056 0.633030 0.080343 O\n0.003835 0.884667 0.596895 O\n0.533618 0.226097 0.303112 O\n0.817618 0.335669 0.391009 O\n0.695550 0.010674 0.307081 O\n0.405999 0.692001 0.189873 O\n0.042846 0.234961 0.307802 O\n0.696260 0.199640 0.117887 O\n0.035089 0.330278 0.207742 O\n0.522272 0.115333 0.403105 O\n0.178408 0.887212 0.268800 O\n0.017364 0.000967 0.500643 O\n0.377795 0.989326 0.692919 O\n0.390283 0.213733 0.501626 O\n0.181950 0.065782 0.091611 O\n0.515754 0.999033 0.499357 O\n0.378732 0.800360 0.882113 O\n0.506277 0.784728 0.358317 O\n0.022189 0.120144 0.405587 O\n0.512629 0.583801 0.896666 O\n0.500083 0.765039 0.692198 O\n0.139693 0.457920 0.646947 O\n0.991439 0.667386 0.793987 O\n0.034826 0.542080 0.353053 O\n0.322349 0.422214 0.451521 O\n0.530964 0.415480 0.101909 O\n0.013576 0.584520 0.898091 O\n0.024557 0.934218 0.908389 O\n0.360156 0.022758 0.818056 O\n0.850868 0.718726 0.981773 O\n0.150369 0.281274 0.018227 O\n0.689683 0.366970 0.919657 O\n0.516387 0.145689 0.999814 O\n0.022194 0.502215 0.000775 O\n0.496458 0.879856 0.594413 O\n0.847622 0.094515 0.599021 O\n0.530065 0.332614 0.206013 O\n0.032162 0.416199 0.103334 O\n0.842580 0.891314 0.787495 O\n0.178753 0.225686 0.904344 O\n0.370884 0.854311 0.000186 O\n0.004409 0.773903 0.696888 O\n0.048723 0.774314 0.095656 O\n0.363233 0.215272 0.641683 O\n0.519342 0.977242 0.181944 O\n0.151259 0.688432 0.450449 O\n0.154086 0.905485 0.400979 O\n0.674924 0.786267 0.498374 O\n0.022396 0.112788 0.731200 O\n0.448613 0.577786 0.548479 O\n0.012378 0.311568 0.549551 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-O-Sr",
"density": 6.816474578506985,
"density_atomic": 0.059147683373323885,
"volume": 1825.9379546335526,
"volume_molar": 10.181532760953472,
"formula_full": "Sr20 Cu10 Bi20 O58",
"formula_reduced": "Sr10Cu5Bi10O29",
"formula_anonymous": "A5B10C10D29",
"energy": -615.40485973,
"energy_per_atom": -5.6981931456481485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.55885973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7578854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.099000Z",
"spacegroup": 1
},
{
"id": "mp-861267",
"created_at": "2022-09-04T14:39:38.539537Z",
"structure_string": "Li12 Mn1 V3 P4 C4 O28\n1.0\n6.624613 0.000000 0.000000\n0.000000 8.503437 0.000000\n0.000000 0.871302 9.976222\nLi Mn V P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.902919 0.618428 Li\n0.000000 0.907127 0.118636 Li\n0.223604 0.721854 0.875539 Li\n0.776396 0.721854 0.875539 Li\n0.223369 0.724017 0.376402 Li\n0.776631 0.724017 0.376402 Li\n0.724743 0.277688 0.624000 Li\n0.275257 0.277688 0.624000 Li\n0.722700 0.277065 0.123308 Li\n0.277300 0.277065 0.123308 Li\n0.500000 0.095084 0.882371 Li\n0.500000 0.094644 0.382566 Li\n0.000000 0.339544 0.389760 Mn\n0.500000 0.669881 0.604033 V\n0.500000 0.670050 0.103578 V\n0.000000 0.329890 0.896899 V\n0.000000 0.587699 0.641106 P\n0.000000 0.591269 0.138118 P\n0.500000 0.411066 0.860010 P\n0.500000 0.410923 0.360354 P\n0.500000 0.964452 0.650609 C\n0.500000 0.964459 0.150397 C\n0.000000 0.035371 0.849631 C\n0.000000 0.032869 0.351040 C\n0.500000 0.924732 0.527901 O\n0.000000 0.889560 0.822549 O\n0.500000 0.924985 0.027711 O\n0.500000 0.851484 0.747357 O\n0.000000 0.886940 0.321660 O\n0.500000 0.851371 0.247129 O\n0.182414 0.690017 0.587887 O\n0.817586 0.690017 0.587887 O\n0.182936 0.692092 0.084820 O\n0.817064 0.692092 0.084820 O\n0.500000 0.577837 0.910436 O\n0.000000 0.569730 0.797979 O\n0.500000 0.577788 0.410623 O\n0.000000 0.575228 0.294881 O\n0.500000 0.430466 0.703369 O\n0.000000 0.420248 0.591415 O\n0.500000 0.430319 0.203599 O\n0.000000 0.421960 0.091682 O\n0.317517 0.308401 0.912930 O\n0.682483 0.308401 0.912930 O\n0.683261 0.308803 0.412814 O\n0.316739 0.308803 0.412814 O\n0.000000 0.148803 0.753108 O\n0.500000 0.110680 0.677620 O\n0.000000 0.145797 0.254022 O\n0.000000 0.075235 0.972445 O\n0.500000 0.110620 0.177571 O\n0.000000 0.069099 0.474006 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P-V",
"density": 2.6917500080708887,
"density_atomic": 0.09252992875042551,
"volume": 561.9803311451363,
"volume_molar": 6.5083166509758135,
"formula_full": "Li12 Mn1 V3 P4 C4 O28",
"formula_reduced": "Li12MnV3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -382.49524635,
"energy_per_atom": -7.3556778144230766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.49124635,
"band_gap": 2.7204,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0095162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.098000Z",
"spacegroup": 6
},
{
"id": "mp-2097",
"created_at": "2022-09-04T14:39:36.676703Z",
"structure_string": "Sn2 O2\n1.0\n3.870595 0.000000 0.000000\n0.000000 3.870595 0.000000\n0.000000 0.000000 5.025226\nSn O\n2 2\ndirect\n0.000000 0.500000 0.231255 Sn\n0.500000 0.000000 0.768745 Sn\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.942455446379406,
"density_atomic": 0.05313111508252935,
"volume": 75.28545173175343,
"volume_molar": 11.334489687720124,
"formula_full": "Sn2 O2",
"formula_reduced": "SnO",
"formula_anonymous": "AB",
"energy": -24.43387533,
"energy_per_atom": -6.1084688325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.05987533,
"band_gap": 0.4096000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.096000Z",
"spacegroup": 129
},
{
"id": "mp-759678",
"created_at": "2022-09-04T14:39:31.155409Z",
"structure_string": "Li4 Ti15 O32\n1.0\n19.452160 -2.988996 0.000000\n19.452160 2.988996 0.000000\n18.992874 0.000000 5.156679\nLi Ti O\n4 15 32\ndirect\n0.344283 0.344283 0.344283 Li\n0.405705 0.405705 0.405705 Li\n0.594295 0.594295 0.594295 Li\n0.655717 0.655717 0.655717 Li\n0.251202 0.251202 0.251202 Ti\n0.879349 0.361018 0.879349 Ti\n0.121460 0.626680 0.626680 Ti\n0.878540 0.373320 0.373320 Ti\n0.373320 0.373320 0.878540 Ti\n0.500000 0.500000 0.500000 Ti\n0.626680 0.626680 0.121460 Ti\n0.748798 0.748798 0.748798 Ti\n0.879349 0.879349 0.361018 Ti\n0.373320 0.878540 0.373320 Ti\n0.626680 0.121460 0.626680 Ti\n0.361018 0.879349 0.879349 Ti\n0.120651 0.638982 0.120651 Ti\n0.120651 0.120651 0.638982 Ti\n0.638982 0.120651 0.120651 Ti\n0.703421 0.185350 0.185350 O\n0.767671 0.332649 0.332649 O\n0.309800 0.309800 0.309800 O\n0.191080 0.191080 0.191080 O\n0.185350 0.185350 0.703421 O\n0.332649 0.332649 0.767671 O\n0.440175 0.440175 0.440175 O\n0.332649 0.767671 0.332649 O\n0.977776 0.418288 0.418288 O\n0.814650 0.296579 0.814650 O\n0.185350 0.703421 0.185350 O\n0.667351 0.232329 0.667351 O\n0.918767 0.479780 0.918767 O\n0.022224 0.581712 0.581712 O\n0.690200 0.690200 0.690200 O\n0.559825 0.559825 0.559825 O\n0.808920 0.808920 0.808920 O\n0.418288 0.418288 0.977776 O\n0.667351 0.667351 0.232329 O\n0.814650 0.814650 0.296579 O\n0.918767 0.918767 0.479780 O\n0.581712 0.581712 0.022224 O\n0.581712 0.022224 0.581712 O\n0.479780 0.918767 0.918767 O\n0.232329 0.667351 0.667351 O\n0.081233 0.520220 0.081233 O\n0.296579 0.814650 0.814650 O\n0.418288 0.977776 0.418288 O\n0.081233 0.081233 0.520220 O\n0.058205 0.058205 0.058205 O\n0.941795 0.941795 0.941795 O\n0.520220 0.081233 0.081233 O\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.482972889818792,
"density_atomic": 0.08505050874689567,
"volume": 599.6436794019941,
"volume_molar": 7.08066400628063,
"formula_full": "Li4 Ti15 O32",
"formula_reduced": "Li4Ti15O32",
"formula_anonymous": "A4B15C32",
"energy": -452.84663193,
"energy_per_atom": -8.879345724117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.8626319300001,
"band_gap": 1.9439,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0397857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.095000Z",
"spacegroup": 166
},
{
"id": "mp-39160",
"created_at": "2022-09-04T14:39:24.347840Z",
"structure_string": "Ca2 Ti2 Fe2 P6 O24\n1.0\n7.729447 -4.331904 0.000000\n7.729447 4.331904 0.000000\n5.301668 0.000000 7.099440\nCa Ti Fe P O\n2 2 2 6 24\ndirect\n0.997781 0.997781 0.997781 Ca\n0.497781 0.497781 0.497781 Ca\n0.147489 0.147489 0.147489 Ti\n0.647489 0.647489 0.647489 Ti\n0.352228 0.352228 0.352228 Fe\n0.852228 0.852228 0.852228 Fe\n0.459763 0.041541 0.750866 P\n0.750866 0.459763 0.041541 P\n0.041541 0.750866 0.459763 P\n0.959763 0.250866 0.541541 P\n0.250866 0.541541 0.959763 P\n0.541541 0.959763 0.250866 P\n0.507087 0.120757 0.296790 O\n0.120757 0.296790 0.507087 O\n0.271797 0.058318 0.921572 O\n0.296790 0.507087 0.120757 O\n0.620757 0.007087 0.796790 O\n0.436935 0.226750 0.582998 O\n0.921572 0.271797 0.058318 O\n0.582998 0.436935 0.226750 O\n0.998631 0.206429 0.372269 O\n0.226750 0.582998 0.436935 O\n0.936935 0.082998 0.726750 O\n0.206429 0.372269 0.998631 O\n0.796790 0.620757 0.007087 O\n0.058318 0.921572 0.271797 O\n0.771797 0.421572 0.558318 O\n0.007087 0.796790 0.620757 O\n0.421572 0.558318 0.771797 O\n0.082998 0.726750 0.936935 O\n0.558318 0.771797 0.421572 O\n0.372269 0.998631 0.206429 O\n0.706429 0.498631 0.872269 O\n0.726750 0.936935 0.082998 O\n0.872269 0.706429 0.498631 O\n0.498631 0.872269 0.706429 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-O-P-Ti",
"density": 2.994714186383907,
"density_atomic": 0.07572184108058451,
"volume": 475.42425654558724,
"volume_molar": 7.952977204544106,
"formula_full": "Ca2 Ti2 Fe2 P6 O24",
"formula_reduced": "CaTiFe(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -292.24603942,
"energy_per_atom": -8.117945539444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.24603942,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9989555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.094000Z",
"spacegroup": 161
},
{
"id": "mp-1176414",
"created_at": "2022-09-04T14:39:22.522986Z",
"structure_string": "Na16 Sn8 C16 S4 O64\n1.0\n10.022732 0.000000 0.000000\n-4.988389 8.765220 0.000000\n-4.521503 -3.073552 17.087982\nNa Sn C S O\n16 8 16 4 64\ndirect\n0.325547 0.414430 0.834245 Na\n0.075668 0.792014 0.964200 Na\n0.285562 0.653528 0.539920 Na\n0.290179 0.116647 0.542289 Na\n0.923105 0.428015 0.840888 Na\n0.917102 0.996890 0.838728 Na\n0.920951 0.494348 0.344918 Na\n0.343352 0.222208 0.037831 Na\n0.678623 0.089935 0.660343 Na\n0.323818 0.913317 0.330669 Na\n0.678217 0.888441 0.463890 Na\n0.910419 0.684780 0.540626 Na\n0.918063 0.216417 0.042132 Na\n0.921823 0.922839 0.336946 Na\n0.334003 0.626900 0.039874 Na\n0.682386 0.598897 0.162184 Na\n0.513470 0.004378 0.998771 Sn\n0.497448 0.249681 0.751864 Sn\n0.008784 0.755614 0.743645 Sn\n0.495193 0.477773 0.495951 Sn\n0.004548 0.253781 0.249676 Sn\n0.496343 0.747859 0.750661 Sn\n0.486892 0.748112 0.244090 Sn\n0.502188 0.250684 0.249953 Sn\n0.290267 0.093421 0.863159 C\n0.665788 0.083835 0.849302 C\n0.350068 0.423594 0.651696 C\n0.706518 0.603842 0.824999 C\n0.718286 0.119150 0.326450 C\n0.695159 0.409390 0.640859 C\n0.713320 0.796505 0.645249 C\n0.734843 0.303331 0.150170 C\n0.267255 0.192009 0.351719 C\n0.276190 0.688140 0.857451 C\n0.264608 0.576771 0.356249 C\n0.668455 0.575553 0.358035 C\n0.295182 0.899330 0.667316 C\n0.284235 0.378169 0.169783 C\n0.349044 0.936743 0.139030 C\n0.739368 0.934939 0.148811 C\n0.878581 0.189520 0.561862 S\n0.122394 0.311703 0.938615 S\n0.874351 0.683948 0.061495 S\n0.122270 0.812012 0.438346 S\n0.409958 0.159679 0.924804 O\n0.933485 0.217040 0.649837 O\n0.693985 0.088450 0.536598 O\n0.302896 0.145294 0.794669 O\n0.701998 0.060117 0.917921 O\n0.929693 0.336749 0.531847 O\n0.936441 0.095860 0.529296 O\n0.381807 0.013962 0.209448 O\n0.580459 0.466005 0.819380 O\n0.357103 0.505851 0.712457 O\n0.654436 0.206612 0.836227 O\n0.352872 0.295951 0.661923 O\n0.686040 0.722895 0.820083 O\n0.699344 0.238919 0.319301 O\n0.422833 0.040244 0.678284 O\n0.060339 0.402552 0.968644 O\n0.071883 0.166124 0.972086 O\n0.846812 0.625555 0.835716 O\n0.339266 0.462921 0.585098 O\n0.851564 0.132139 0.319663 O\n0.695172 0.350470 0.707757 O\n0.578823 0.790021 0.652241 O\n0.611116 0.312323 0.158949 O\n0.302644 0.406564 0.962165 O\n0.056765 0.272608 0.850973 O\n0.138047 0.431225 0.345911 O\n0.273775 0.227092 0.421274 O\n0.151324 0.978079 0.860406 O\n0.281452 0.738020 0.925682 O\n0.571098 0.334618 0.580685 O\n0.836579 0.852771 0.706412 O\n0.862658 0.355783 0.211730 O\n0.368798 0.631911 0.424082 O\n0.147210 0.609312 0.801205 O\n0.137631 0.146632 0.292192 O\n0.862457 0.078229 0.153346 O\n0.707744 0.747021 0.577872 O\n0.819480 0.537865 0.641317 O\n0.725745 0.248019 0.084187 O\n0.693189 0.590831 0.037062 O\n0.934064 0.711703 0.149387 O\n0.419123 0.722400 0.848591 O\n0.391636 0.192004 0.338925 O\n0.271425 0.652198 0.299471 O\n0.153970 0.875338 0.644815 O\n0.686846 0.520723 0.420394 O\n0.151489 0.365441 0.177232 O\n0.931586 0.835406 0.032300 O\n0.938187 0.598173 0.027355 O\n0.611926 0.992807 0.339965 O\n0.316800 0.781426 0.677219 O\n0.680516 0.707705 0.355195 O\n0.306967 0.261330 0.178707 O\n0.335696 0.803827 0.137594 O\n0.384527 0.500862 0.150578 O\n0.636772 0.491476 0.288600 O\n0.648199 0.992987 0.788074 O\n0.065758 0.659229 0.465976 O\n0.050952 0.893499 0.468139 O\n0.337257 0.997435 0.077443 O\n0.743329 0.862859 0.206515 O\n0.301307 0.907518 0.467130 O\n0.064037 0.781657 0.350441 O\n0.619304 0.876753 0.086327 O\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Na",
"Sn",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-Sn",
"density": 2.944439282056356,
"density_atomic": 0.07194225372569255,
"volume": 1501.2040130378937,
"volume_molar": 8.370798033325066,
"formula_full": "Na16 Sn8 C16 S4 O64",
"formula_reduced": "Na4Sn2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -741.4785881199999,
"energy_per_atom": -6.865542482592592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.51058812,
"band_gap": 0.4502000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.094000Z",
"spacegroup": 1
},
{
"id": "mp-761285",
"created_at": "2022-09-04T14:39:27.335213Z",
"structure_string": "Sc2 V2 O7\n1.0\n4.532854 3.158177 0.000000\n-4.532854 3.158177 0.000000\n0.000000 0.904560 5.113569\nSc V O\n2 2 7\ndirect\n0.686026 0.313974 0.500000 Sc\n0.313974 0.686026 0.500000 Sc\n0.746388 0.746388 0.892471 V\n0.253612 0.253612 0.107529 V\n0.945388 0.604614 0.697570 O\n0.604614 0.945388 0.697570 O\n0.569276 0.569276 0.229847 O\n0.430724 0.430724 0.770153 O\n0.000000 0.000000 0.000000 O\n0.395386 0.054612 0.302430 O\n0.054612 0.395386 0.302430 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Sc",
"V",
"O"
],
"chemical_system": "O-Sc-V",
"density": 3.4455705749637433,
"density_atomic": 0.0751329379702255,
"volume": 146.40715905930898,
"volume_molar": 8.015313819335164,
"formula_full": "Sc2 V2 O7",
"formula_reduced": "Sc2V2O7",
"formula_anonymous": "A2B2C7",
"energy": -99.81814162,
"energy_per_atom": -9.074376510909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.60914162,
"band_gap": 0.6038000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.093000Z",
"spacegroup": 12
}
]
}