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_gap_direct&page=12099",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12097",
"results": [
{
"id": "mp-1177499",
"created_at": "2022-09-04T14:45:12.142745Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.785021 0.000000 0.000000\n4.866265 8.493351 0.000000\n0.092640 0.030946 14.591413\nLi V P O\n6 6 16 58\ndirect\n0.921405 0.298982 0.948592 Li\n0.783383 0.918129 0.949430 Li\n0.291753 0.784268 0.952136 Li\n0.323074 0.910615 0.435859 Li\n0.220478 0.682721 0.543530 Li\n0.912603 0.085269 0.479474 Li\n0.565990 0.000346 0.745478 V\n0.437164 0.000452 0.249644 V\n0.571260 0.433051 0.251257 V\n0.438647 0.560611 0.750572 V\n0.003873 0.434859 0.746064 V\n0.995061 0.565689 0.257099 V\n0.913944 0.316361 0.160435 P\n0.776532 0.308796 0.659924 P\n0.919640 0.775866 0.661620 P\n0.668175 0.667085 0.863405 P\n0.661018 0.668082 0.369143 P\n0.775643 0.906185 0.161540 P\n0.693912 0.083700 0.336737 P\n0.319782 0.771681 0.162278 P\n0.687251 0.224874 0.838338 P\n0.318542 0.908897 0.656000 P\n0.227347 0.085660 0.832508 P\n0.334694 0.334893 0.635149 P\n0.331446 0.338380 0.138125 P\n0.084244 0.217734 0.338034 P\n0.228044 0.683467 0.337364 P\n0.087919 0.683566 0.840467 P\n0.004927 0.190018 0.416639 O\n0.911314 0.347903 0.673880 O\n0.769730 0.234917 0.920404 O\n0.745189 0.340532 0.172049 O\n0.904982 0.475675 0.183567 O\n0.819806 0.521444 0.824216 O\n0.919723 0.616477 0.673974 O\n0.998742 0.766057 0.923848 O\n0.917748 0.738318 0.174970 O\n0.665424 0.519583 0.323511 O\n0.616156 0.464844 0.674541 O\n0.809834 0.669131 0.327042 O\n0.657043 0.669580 0.964794 O\n0.655431 0.666443 0.470777 O\n0.663421 0.818542 0.822380 O\n0.478257 0.619918 0.180378 O\n0.523205 0.660263 0.818506 O\n0.746949 0.912551 0.670125 O\n0.790540 0.007885 0.242420 O\n0.792951 0.006969 0.417741 O\n0.768593 0.977463 0.071004 O\n0.621884 0.899457 0.182822 O\n0.509350 0.816577 0.330099 O\n0.660372 0.081238 0.836829 O\n0.477136 0.906655 0.675509 O\n0.341830 0.740118 0.668536 O\n0.790813 0.202167 0.747489 O\n0.789833 0.223247 0.575098 O\n0.225893 0.770587 0.422892 O\n0.651147 0.259286 0.328772 O\n0.540432 0.074994 0.328689 O\n0.344451 0.916122 0.173577 O\n0.484099 0.186075 0.676083 O\n0.381674 0.092594 0.816304 O\n0.233850 0.990032 0.912848 O\n0.252072 0.973736 0.564540 O\n0.203823 0.011311 0.738074 O\n0.261374 0.085296 0.335635 O\n0.474299 0.347975 0.178434 O\n0.525626 0.378477 0.820301 O\n0.348512 0.180821 0.182695 O\n0.326580 0.336544 0.037028 O\n0.329075 0.345512 0.533945 O\n0.188806 0.329413 0.678921 O\n0.384853 0.528779 0.326222 O\n0.329024 0.485931 0.678336 O\n0.083764 0.255484 0.834351 O\n0.014943 0.197528 0.241509 O\n0.984957 0.252184 0.070016 O\n0.072552 0.381614 0.332830 O\n0.180546 0.472003 0.186366 O\n0.094552 0.524232 0.820352 O\n0.258794 0.657800 0.837532 O\n0.246150 0.771567 0.074269 O\n0.205777 0.789868 0.248132 O\n0.088140 0.651988 0.335498 O\n0.004601 0.783171 0.579043 O\n0.003886 0.792151 0.751769 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4248804521938845,
"density_atomic": 0.07091861848791751,
"volume": 1212.657576157549,
"volume_molar": 8.491621648024628,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.0413908700001,
"energy_per_atom": -7.640016172906978,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.99539087,
"band_gap": 0.3868,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.229000Z",
"spacegroup": 1
},
{
"id": "mp-8882",
"created_at": "2022-09-04T14:45:11.446296Z",
"structure_string": "Ga2 P2\n1.0\n1.940178 -3.360487 0.000000\n1.940178 3.360487 0.000000\n0.000000 0.000000 6.395361\nGa P\n2 2\ndirect\n0.666667 0.333333 0.499939 Ga\n0.333333 0.666667 0.999939 Ga\n0.666667 0.333333 0.874061 P\n0.333333 0.666667 0.374061 P\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"P"
],
"chemical_system": "Ga-P",
"density": 4.010104992637818,
"density_atomic": 0.04796463412873043,
"volume": 83.39477768692146,
"volume_molar": 12.555377246988707,
"formula_full": "Ga2 P2",
"formula_reduced": "GaP",
"formula_anonymous": "AB",
"energy": -18.47910324,
"energy_per_atom": -4.61977581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.47910324,
"band_gap": 1.3002000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.589000Z",
"spacegroup": 186
},
{
"id": "mp-510471",
"created_at": "2022-09-04T14:45:16.124221Z",
"structure_string": "Gd4 Cu4 S8\n1.0\n7.067390 0.000000 0.000000\n0.000000 6.441151 0.000000\n0.000000 0.912538 6.708452\nGd Cu S\n4 4 8\ndirect\n0.949836 0.806272 0.802464 Gd\n0.449836 0.193728 0.697536 Gd\n0.050164 0.193728 0.197536 Gd\n0.550164 0.806272 0.302464 Gd\n0.844263 0.412942 0.558617 Cu\n0.344263 0.587058 0.941383 Cu\n0.155737 0.587058 0.441383 Cu\n0.655737 0.412942 0.058617 Cu\n0.383894 0.411927 0.280305 S\n0.883894 0.588073 0.219695 S\n0.616106 0.588073 0.719695 S\n0.116106 0.411927 0.780305 S\n0.772898 0.076997 0.501936 S\n0.272898 0.923003 0.998064 S\n0.227102 0.923003 0.498064 S\n0.727102 0.076997 0.001936 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Gd",
"Cu",
"S"
],
"chemical_system": "Cu-Gd-S",
"density": 6.197211458268275,
"density_atomic": 0.05239322453419285,
"volume": 305.38299832181707,
"volume_molar": 11.494121260030164,
"formula_full": "Gd4 Cu4 S8",
"formula_reduced": "GdCuS2",
"formula_anonymous": "ABC2",
"energy": -132.11081769,
"energy_per_atom": -8.256926105625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.08681769,
"band_gap": 0.9113000000000008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.622000Z",
"spacegroup": 14
},
{
"id": "mp-1221201",
"created_at": "2022-09-04T14:45:19.832840Z",
"structure_string": "Na8 Fe2 Ni2 P6 O24\n1.0\n7.653712 -4.480675 0.000000\n7.653712 4.480675 0.000000\n5.030613 0.000000 7.304019\nNa Fe Ni P O\n8 2 2 6 24\ndirect\n0.498013 0.498013 0.498013 Na\n0.998013 0.998013 0.998013 Na\n0.744073 0.116607 0.386124 Na\n0.386124 0.744073 0.116607 Na\n0.116607 0.386124 0.744073 Na\n0.886124 0.616607 0.244073 Na\n0.244073 0.886124 0.616607 Na\n0.616607 0.244073 0.886124 Na\n0.649136 0.649136 0.649136 Fe\n0.149136 0.149136 0.149136 Fe\n0.351514 0.351514 0.351514 Ni\n0.851514 0.851514 0.851514 Ni\n0.751754 0.455386 0.045775 P\n0.045775 0.751754 0.455386 P\n0.455386 0.045775 0.751754 P\n0.545775 0.955386 0.251754 P\n0.251754 0.545775 0.955386 P\n0.955386 0.251754 0.545775 P\n0.119736 0.288795 0.518325 O\n0.518325 0.119736 0.288795 O\n0.288795 0.518325 0.119736 O\n0.018325 0.788795 0.619736 O\n0.619736 0.018325 0.788795 O\n0.788795 0.619736 0.018325 O\n0.875872 0.716031 0.484123 O\n0.484123 0.875872 0.716031 O\n0.716031 0.484123 0.875872 O\n0.984123 0.216031 0.375872 O\n0.375872 0.984123 0.216031 O\n0.216031 0.375872 0.984123 O\n0.224119 0.587311 0.430249 O\n0.430249 0.224119 0.587311 O\n0.587311 0.430249 0.224119 O\n0.930249 0.087311 0.724119 O\n0.724119 0.930249 0.087311 O\n0.087311 0.724119 0.930249 O\n0.773844 0.419640 0.563638 O\n0.563638 0.773844 0.419640 O\n0.419640 0.563638 0.773844 O\n0.063638 0.919640 0.273844 O\n0.273844 0.063638 0.919640 O\n0.919640 0.273844 0.063638 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Na",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Na-Ni-O-P",
"density": 3.2577444555515993,
"density_atomic": 0.08383817967711038,
"volume": 500.9650753601333,
"volume_molar": 7.1830528563398355,
"formula_full": "Na8 Fe2 Ni2 P6 O24",
"formula_reduced": "Na4FeNi(PO4)3",
"formula_anonymous": "ABC3D4E12",
"energy": -291.88290917,
"energy_per_atom": -6.949593075476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.80090917,
"band_gap": 2.1249,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9995736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.538000Z",
"spacegroup": 161
},
{
"id": "mp-1203217",
"created_at": "2022-09-04T14:45:08.998610Z",
"structure_string": "Zn8 Cu10 Te6 O36\n1.0\n7.513456 4.422159 -0.470735\n7.513456 -4.422159 -0.470735\n0.056797 0.000000 -10.543493\nZn Cu Te O\n8 10 6 36\ndirect\n0.438778 0.515173 0.799994 Zn\n0.484827 0.561222 0.200006 Zn\n0.127170 0.829648 0.299160 Zn\n0.170352 0.872830 0.700840 Zn\n0.462321 0.133384 0.675653 Zn\n0.866616 0.537679 0.324347 Zn\n0.740789 0.855873 0.175674 Zn\n0.144127 0.259211 0.824326 Zn\n0.987169 0.012831 0.000000 Cu\n0.935887 0.741507 0.801652 Cu\n0.258493 0.064113 0.198348 Cu\n0.341205 0.337935 0.301395 Cu\n0.662065 0.658795 0.698605 Cu\n0.505994 0.199122 0.011011 Cu\n0.800878 0.494006 0.988989 Cu\n0.807529 0.892620 0.510696 Cu\n0.107380 0.192471 0.489304 Cu\n0.621720 0.378280 0.500000 Cu\n0.804451 0.194640 0.250781 Te\n0.805360 0.195549 0.749219 Te\n0.138976 0.537969 0.053210 Te\n0.462031 0.861024 0.946790 Te\n0.145981 0.531997 0.553715 Te\n0.468003 0.854019 0.446285 Te\n0.227866 0.619197 0.684836 O\n0.380803 0.772134 0.315164 O\n0.368682 0.433610 0.455262 O\n0.566390 0.631318 0.544738 O\n0.540585 0.969468 0.072339 O\n0.030532 0.459415 0.927661 O\n0.043307 0.759903 0.953832 O\n0.240097 0.956693 0.046168 O\n0.230104 0.616466 0.185193 O\n0.383534 0.769896 0.814807 O\n0.715293 0.433746 0.308355 O\n0.566254 0.284707 0.691645 O\n0.567853 0.286764 0.185622 O\n0.713236 0.432147 0.814378 O\n0.040922 0.103503 0.315872 O\n0.896497 0.959078 0.684128 O\n0.069238 0.423411 0.426056 O\n0.576589 0.930762 0.573944 O\n0.895109 0.956156 0.191766 O\n0.043844 0.104891 0.808234 O\n0.046024 0.750508 0.451591 O\n0.249492 0.953976 0.548409 O\n0.358119 0.435447 0.951658 O\n0.564553 0.641881 0.048342 O\n0.751484 0.110924 0.913308 O\n0.889076 0.248516 0.086692 O\n0.720694 0.139786 0.414537 O\n0.860214 0.279306 0.585463 O\n0.394493 0.084421 0.852916 O\n0.915579 0.605507 0.147084 O\n0.691845 0.788734 0.353064 O\n0.211266 0.308155 0.646936 O\n0.251740 0.305909 0.144326 O\n0.694091 0.748260 0.855674 O\n0.912099 0.646815 0.641735 O\n0.353185 0.087901 0.358265 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-O-Te-Zn",
"density": 5.927901987405844,
"density_atomic": 0.08566614815179371,
"volume": 700.39334433112,
"volume_molar": 7.029778844881921,
"formula_full": "Zn8 Cu10 Te6 O36",
"formula_reduced": "Zn4Cu5(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -328.51808423,
"energy_per_atom": -5.475301403833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.78608423,
"band_gap": 0.016,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9994978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.577000Z",
"spacegroup": 5
},
{
"id": "mp-570223",
"created_at": "2022-09-04T14:45:12.093792Z",
"structure_string": "Cs1 Ge1 Br3\n1.0\n5.612793 0.000000 0.000000\n0.000000 5.612793 0.000000\n0.000000 0.000000 5.612793\nCs Ge Br\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.500000 0.500000 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Ge",
"Br"
],
"chemical_system": "Br-Cs-Ge",
"density": 4.181414461525735,
"density_atomic": 0.02827697365249826,
"volume": 176.82231703597643,
"volume_molar": 21.29697765399992,
"formula_full": "Cs1 Ge1 Br3",
"formula_reduced": "CsGeBr3",
"formula_anonymous": "ABC3",
"energy": -17.61287724,
"energy_per_atom": -3.522575448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.01087724,
"band_gap": 0.7606999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.498000Z",
"spacegroup": 221
},
{
"id": "mp-696529",
"created_at": "2022-09-04T14:45:09.994836Z",
"structure_string": "Al10 H2 O16\n1.0\n2.875123 -4.979859 0.000000\n2.875123 4.979859 0.000000\n0.000000 0.000000 8.721652\nAl H O\n10 2 16\ndirect\n0.826069 0.173931 0.877509 Al\n0.826069 0.652137 0.877509 Al\n0.347863 0.173931 0.877509 Al\n0.173931 0.826069 0.377509 Al\n0.173931 0.347863 0.377509 Al\n0.652137 0.826069 0.377509 Al\n0.333333 0.666667 0.673037 Al\n0.666667 0.333333 0.173037 Al\n0.666667 0.333333 0.541842 Al\n0.333333 0.666667 0.041842 Al\n0.000000 0.000000 0.862959 H\n0.000000 0.000000 0.362959 H\n0.000000 0.000000 0.480226 O\n0.000000 0.000000 0.980226 O\n0.482695 0.517305 0.513378 O\n0.482695 0.965391 0.513378 O\n0.034609 0.517305 0.513378 O\n0.517305 0.482695 0.013378 O\n0.517305 0.034609 0.013378 O\n0.965391 0.482695 0.013378 O\n0.171156 0.828844 0.781286 O\n0.171156 0.342311 0.781286 O\n0.657689 0.828844 0.781286 O\n0.828844 0.171156 0.281286 O\n0.828844 0.657689 0.281286 O\n0.342311 0.171156 0.281286 O\n0.666667 0.333333 0.758717 O\n0.333333 0.666667 0.258717 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 3.5094098099633113,
"density_atomic": 0.11211295678187791,
"volume": 249.74811835955396,
"volume_molar": 5.37149401180848,
"formula_full": "Al10 H2 O16",
"formula_reduced": "Al5HO8",
"formula_anonymous": "AB5C8",
"energy": -206.50788699,
"energy_per_atom": -7.375281678214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.51588699,
"band_gap": 4.3283000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0061965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.694000Z",
"spacegroup": 186
},
{
"id": "mp-677262",
"created_at": "2022-09-04T14:45:20.124770Z",
"structure_string": "K6 In6 I24\n1.0\n-7.185893 7.559359 10.040707\n7.185893 -7.559359 10.040707\n7.185893 7.559359 -10.040707\nK In I\n6 6 24\ndirect\n0.993261 0.993261 0.000000 K\n0.973272 0.672320 0.302389 K\n0.369931 0.670883 0.697611 K\n0.493261 0.493261 0.000000 K\n0.473272 0.170883 0.300952 K\n0.869931 0.172320 0.699048 K\n0.251879 0.249373 0.501523 In\n0.753569 0.753569 0.000000 In\n0.247850 0.749373 0.997494 In\n0.751879 0.250356 0.002506 In\n0.253569 0.253569 0.000000 In\n0.747850 0.750356 0.498477 In\n0.290545 0.302991 0.358906 I\n0.938270 0.715410 0.002000 I\n0.713410 0.936271 0.998000 I\n0.572146 0.557423 0.783212 I\n0.062042 0.064790 0.346150 I\n0.213730 0.439865 0.650550 I\n0.433983 0.216683 0.642423 I\n0.713730 0.063179 0.773864 I\n0.444085 0.802991 0.012445 I\n0.074260 0.716683 0.782699 I\n0.790545 0.431640 0.987555 I\n0.774211 0.788934 0.216788 I\n0.213410 0.215410 0.777139 I\n0.562042 0.215892 0.997252 I\n0.289315 0.939865 0.226136 I\n0.933983 0.291560 0.217301 I\n0.218639 0.564790 0.002748 I\n0.789315 0.563179 0.349450 I\n0.574260 0.791560 0.357577 I\n0.944085 0.931640 0.641094 I\n0.438270 0.436271 0.222861 I\n0.072146 0.288934 0.014723 I\n0.274211 0.057423 0.985277 I\n0.718639 0.715892 0.653850 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"In",
"I"
],
"chemical_system": "I-In-K",
"density": 3.0210828371767566,
"density_atomic": 0.01650108488669701,
"volume": 2181.6747351577346,
"volume_molar": 36.49542318793222,
"formula_full": "K6 In6 I24",
"formula_reduced": "KInI4",
"formula_anonymous": "ABC4",
"energy": -98.23900232,
"energy_per_atom": -2.7288611755555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.14300232,
"band_gap": 2.5931,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.395000Z",
"spacegroup": 45
},
{
"id": "mp-753039",
"created_at": "2022-09-04T14:45:12.354580Z",
"structure_string": "Li4 Cr3 Co3 O12\n1.0\n-5.845268 0.000000 0.000000\n-0.039714 -5.922453 0.000000\n1.473839 1.598441 6.224353\nLi Cr Co O\n4 3 3 12\ndirect\n0.175567 0.156081 0.657976 Li\n0.824433 0.843919 0.342024 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Cr\n0.665238 0.667776 0.663934 Cr\n0.334762 0.332224 0.336066 Cr\n0.500000 0.000000 0.000000 Co\n0.164608 0.666721 0.663554 Co\n0.835392 0.333279 0.336446 Co\n0.405070 0.891272 0.686701 O\n0.931444 0.889993 0.675572 O\n0.594930 0.108728 0.313299 O\n0.238928 0.754273 0.967896 O\n0.068556 0.110007 0.324428 O\n0.752615 0.759649 0.988165 O\n0.598772 0.554581 0.344319 O\n0.247385 0.240351 0.011835 O\n0.075305 0.558934 0.353933 O\n0.761072 0.245727 0.032104 O\n0.401228 0.445419 0.655681 O\n0.924695 0.441066 0.646067 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.258103737345759,
"density_atomic": 0.10209921789193883,
"volume": 215.47667508368832,
"volume_molar": 5.898322126594344,
"formula_full": "Li4 Cr3 Co3 O12",
"formula_reduced": "Li4Cr3(CoO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -159.87286914,
"energy_per_atom": -7.2669485972727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.71786914,
"band_gap": 0.4697,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.9999922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.611000Z",
"spacegroup": 2
},
{
"id": "mp-1113873",
"created_at": "2022-09-04T14:45:09.079816Z",
"structure_string": "Rb2 Tl1 As1 F6\n1.0\n0.000000 4.719778 4.719778\n4.719778 0.000000 4.719778\n4.719778 4.719778 0.000000\nRb Tl As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.780716 0.219284 0.219284 F\n0.219284 0.219284 0.780716 F\n0.219284 0.780716 0.780716 F\n0.219284 0.780716 0.219284 F\n0.780716 0.219284 0.780716 F\n0.780716 0.780716 0.219284 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"As",
"F"
],
"chemical_system": "As-F-Rb-Tl",
"density": 4.455652046833956,
"density_atomic": 0.04755599684422426,
"volume": 210.27842256690099,
"volume_molar": 12.663262594886385,
"formula_full": "Rb2 Tl1 As1 F6",
"formula_reduced": "Rb2TlAsF6",
"formula_anonymous": "ABC2D6",
"energy": -46.08142645,
"energy_per_atom": -4.608142645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.30942645,
"band_gap": 2.7163000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.431000Z",
"spacegroup": 225
},
{
"id": "mp-1197464",
"created_at": "2022-09-04T14:45:16.089607Z",
"structure_string": "Ag4 Te8 Mo2 O24\n1.0\n2.961035 8.926613 0.000000\n-2.961035 8.926613 0.000000\n0.000000 2.920287 11.213080\nAg Te Mo O\n4 8 2 24\ndirect\n0.934094 0.494641 0.229686 Ag\n0.505359 0.065906 0.270314 Ag\n0.065906 0.505359 0.770314 Ag\n0.494641 0.934094 0.729686 Ag\n0.014507 0.673891 0.430519 Te\n0.326109 0.985493 0.069481 Te\n0.985493 0.326109 0.569481 Te\n0.673891 0.014507 0.930519 Te\n0.628524 0.186932 0.595589 Te\n0.813068 0.371476 0.904411 Te\n0.371476 0.813068 0.404411 Te\n0.186932 0.628524 0.095589 Te\n0.158048 0.841952 0.750000 Mo\n0.841952 0.158048 0.250000 Mo\n0.862269 0.118111 0.634254 O\n0.881889 0.137731 0.865746 O\n0.137731 0.881889 0.365746 O\n0.118111 0.862269 0.134254 O\n0.791347 0.989103 0.334041 O\n0.010897 0.208653 0.165959 O\n0.208653 0.010897 0.665959 O\n0.989103 0.791347 0.834041 O\n0.813015 0.676306 0.425244 O\n0.323694 0.186985 0.074756 O\n0.186985 0.323694 0.574756 O\n0.676306 0.813015 0.925244 O\n0.323595 0.633343 0.643232 O\n0.366657 0.676405 0.856768 O\n0.676405 0.366657 0.356768 O\n0.633343 0.323595 0.143232 O\n0.830309 0.856812 0.582993 O\n0.143188 0.169691 0.917007 O\n0.169691 0.143188 0.417007 O\n0.856812 0.830309 0.082993 O\n0.501766 0.187110 0.752454 O\n0.812890 0.498234 0.747546 O\n0.498234 0.812890 0.247546 O\n0.187110 0.501766 0.252454 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ag",
"Te",
"Mo",
"O"
],
"chemical_system": "Ag-Mo-O-Te",
"density": 5.681480509948823,
"density_atomic": 0.06410596357632328,
"volume": 592.7685644215917,
"volume_molar": 9.394041402763035,
"formula_full": "Ag4 Te8 Mo2 O24",
"formula_reduced": "Ag2Te4MoO12",
"formula_anonymous": "AB2C4D12",
"energy": -230.51412502,
"energy_per_atom": -6.066161184736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.62212502,
"band_gap": 2.1281000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.749000Z",
"spacegroup": 15
},
{
"id": "mp-697814",
"created_at": "2022-09-04T14:45:12.360198Z",
"structure_string": "Co4 P8 O28\n1.0\n8.150727 0.000000 0.000000\n0.000000 5.036899 0.000000\n0.000000 4.765346 14.058273\nCo P O\n4 8 28\ndirect\n0.350326 0.090294 0.612375 Co\n0.149674 0.090294 0.112375 Co\n0.850326 0.909706 0.887625 Co\n0.649674 0.909706 0.387625 Co\n0.701526 0.283637 0.527464 P\n0.530319 0.078009 0.173788 P\n0.969681 0.078009 0.673788 P\n0.798474 0.283637 0.027464 P\n0.469681 0.921991 0.826212 P\n0.298474 0.716363 0.472536 P\n0.030319 0.921991 0.326212 P\n0.201526 0.716363 0.972536 P\n0.381822 0.795787 0.928003 O\n0.546253 0.758352 0.211157 O\n0.320714 0.401010 0.492547 O\n0.420823 0.889801 0.396817 O\n0.144393 0.188581 0.655352 O\n0.820714 0.598990 0.007453 O\n0.881822 0.204213 0.571997 O\n0.797408 0.208122 0.935597 O\n0.626432 0.168234 0.248435 O\n0.644393 0.811419 0.844648 O\n0.579177 0.110199 0.603183 O\n0.679286 0.598990 0.507453 O\n0.079177 0.889801 0.896817 O\n0.920823 0.110199 0.103183 O\n0.873568 0.168234 0.748435 O\n0.373568 0.831766 0.751565 O\n0.297408 0.791878 0.564403 O\n0.453747 0.241648 0.788843 O\n0.953747 0.758352 0.711157 O\n0.046253 0.241648 0.288843 O\n0.118178 0.795787 0.428003 O\n0.702592 0.208122 0.435597 O\n0.618178 0.204213 0.071997 O\n0.126432 0.831766 0.251565 O\n0.179286 0.401010 0.992547 O\n0.355607 0.188581 0.155352 O\n0.855607 0.811419 0.344648 O\n0.202592 0.791878 0.064403 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.6800520409930724,
"density_atomic": 0.06930561616889803,
"volume": 577.1538038493137,
"volume_molar": 8.689253617374993,
"formula_full": "Co4 P8 O28",
"formula_reduced": "CoP2O7",
"formula_anonymous": "AB2C7",
"energy": -291.68253152,
"energy_per_atom": -7.292063288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.89453152,
"band_gap": 0.2797,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0012211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.726000Z",
"spacegroup": 14
}
]
}