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=85",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=83",
"results": [
{
"id": "mp-1209063",
"created_at": "2022-09-04T14:44:12.115332Z",
"structure_string": "Re4 As5 S4\n1.0\n0.000000 5.013975 5.013975\n5.013975 0.000000 5.013975\n5.013975 5.013975 0.000000\nRe As S\n4 5 4\ndirect\n0.401105 0.401105 0.401105 Re\n0.401105 0.401105 0.796686 Re\n0.401105 0.796686 0.401105 Re\n0.796686 0.401105 0.401105 Re\n0.000000 0.000000 0.000000 As\n0.144657 0.144657 0.144657 As\n0.144657 0.144657 0.566030 As\n0.144657 0.566030 0.144657 As\n0.566030 0.144657 0.144657 As\n0.630872 0.630872 0.630872 S\n0.630872 0.630872 0.107383 S\n0.630872 0.107383 0.630872 S\n0.107383 0.630872 0.630872 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Re",
"As",
"S"
],
"chemical_system": "As-Re-S",
"density": 8.218288670586562,
"density_atomic": 0.05156640604521892,
"volume": 252.1021144774025,
"volume_molar": 11.678418609819628,
"formula_full": "Re4 As5 S4",
"formula_reduced": "Re4As5S4",
"formula_anonymous": "A4B4C5",
"energy": -95.97717348,
"energy_per_atom": -7.3828594984615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.96517348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.576000Z",
"spacegroup": 216
},
{
"id": "mp-1227248",
"created_at": "2022-09-04T14:44:12.120472Z",
"structure_string": "Ce8 Fe4 Se8 O8\n1.0\n1.984042 -8.206124 0.000000\n1.984042 8.206124 0.000000\n0.000000 0.000000 17.290135\nCe Fe Se O\n8 4 8 8\ndirect\n0.768282 0.231718 0.589587 Ce\n0.228841 0.771159 0.408464 Ce\n0.771159 0.228841 0.908464 Ce\n0.231718 0.768282 0.089587 Ce\n0.074500 0.925500 0.581279 Ce\n0.926086 0.073914 0.416784 Ce\n0.073914 0.926086 0.916784 Ce\n0.925500 0.074500 0.081279 Ce\n0.632949 0.367051 0.750171 Fe\n0.367051 0.632949 0.250171 Fe\n0.411768 0.588232 0.723080 Fe\n0.588232 0.411768 0.223080 Fe\n0.420362 0.579638 0.571307 Se\n0.579152 0.420848 0.432742 Se\n0.420848 0.579152 0.932742 Se\n0.579638 0.420362 0.071307 Se\n0.005636 0.994364 0.751317 Se\n0.994364 0.005636 0.251317 Se\n0.259143 0.740857 0.750888 Se\n0.740857 0.259143 0.250888 Se\n0.211209 0.788791 0.545205 O\n0.789643 0.210357 0.455240 O\n0.210357 0.789643 0.955240 O\n0.788791 0.211209 0.045205 O\n0.629581 0.370419 0.634985 O\n0.370621 0.629379 0.365021 O\n0.629379 0.370621 0.865021 O\n0.370419 0.629581 0.134985 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ce",
"Fe",
"Se",
"O"
],
"chemical_system": "Ce-Fe-O-Se",
"density": 6.205460973828494,
"density_atomic": 0.04973254850057232,
"volume": 563.0115657490944,
"volume_molar": 12.109053208746577,
"formula_full": "Ce8 Fe4 Se8 O8",
"formula_reduced": "Ce2Fe(SeO)2",
"formula_anonymous": "AB2C2D2",
"energy": -213.9389219,
"energy_per_atom": -7.640675782142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.6429219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9251571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.687000Z",
"spacegroup": 36
},
{
"id": "mp-776543",
"created_at": "2022-09-04T14:44:12.121973Z",
"structure_string": "Na10 Co4 As2 C8 O32\n1.0\n7.124610 7.030773 0.000000\n-7.124610 7.030773 0.000000\n0.000000 6.972445 7.039857\nNa Co As C O\n10 4 2 8 32\ndirect\n0.912742 0.087258 0.750000 Na\n0.905348 0.651920 0.179419 Na\n0.905518 0.652092 0.762344 Na\n0.651920 0.905348 0.679419 Na\n0.347908 0.094482 0.737656 Na\n0.652092 0.905518 0.262344 Na\n0.348080 0.094652 0.320581 Na\n0.094482 0.347908 0.237656 Na\n0.094652 0.348080 0.820581 Na\n0.087258 0.912742 0.250000 Na\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.872123 0.127877 0.250000 As\n0.127877 0.872123 0.750000 As\n0.713273 0.286323 0.573927 C\n0.642182 0.717017 0.069187 C\n0.282983 0.357818 0.430813 C\n0.286323 0.713273 0.073927 C\n0.713677 0.286727 0.926073 C\n0.717017 0.642182 0.569187 C\n0.357818 0.282983 0.930813 C\n0.286727 0.713677 0.426073 C\n0.858616 0.313047 0.538590 O\n0.646313 0.687496 0.209823 O\n0.683310 0.401313 0.466340 O\n0.647414 0.861509 0.954430 O\n0.602818 0.141788 0.711661 O\n0.942462 0.055867 0.392510 O\n0.954327 0.337522 0.105227 O\n0.643548 0.608490 0.033913 O\n0.313047 0.858616 0.038590 O\n0.391510 0.356452 0.466087 O\n0.944133 0.057538 0.107490 O\n0.662478 0.045673 0.394773 O\n0.858212 0.397182 0.788339 O\n0.687496 0.646313 0.709823 O\n0.138491 0.352586 0.545570 O\n0.401313 0.683310 0.966340 O\n0.861509 0.647414 0.454430 O\n0.598687 0.316690 0.033660 O\n0.312504 0.353687 0.290177 O\n0.141788 0.602818 0.211661 O\n0.337522 0.954327 0.605227 O\n0.055867 0.942462 0.892510 O\n0.686953 0.141384 0.961410 O\n0.608490 0.643548 0.533913 O\n0.356452 0.391510 0.966087 O\n0.057538 0.944133 0.607490 O\n0.045673 0.662478 0.894773 O\n0.397182 0.858212 0.288339 O\n0.352586 0.138491 0.045570 O\n0.316690 0.598687 0.533660 O\n0.353687 0.312504 0.790177 O\n0.141384 0.686953 0.461410 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Co",
"As",
"C",
"O"
],
"chemical_system": "As-C-Co-Na-O",
"density": 2.880774669856789,
"density_atomic": 0.0794017403497714,
"volume": 705.274213805834,
"volume_molar": 7.584393910601908,
"formula_full": "Na10 Co4 As2 C8 O32",
"formula_reduced": "Na5Co2As(CO4)4",
"formula_anonymous": "AB2C4D5E16",
"energy": -379.547306,
"energy_per_atom": -6.777630464285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.011306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0575292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.251000Z",
"spacegroup": 15
},
{
"id": "mp-865989",
"created_at": "2022-09-04T14:44:12.137067Z",
"structure_string": "Al2 Ir1 Ru1\n1.0\n0.000000 3.009635 3.009635\n3.009635 0.000000 3.009635\n3.009635 3.009635 0.000000\nAl Ir Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Ir",
"Ru"
],
"chemical_system": "Al-Ir-Ru",
"density": 10.575964062844086,
"density_atomic": 0.07336493030580492,
"volume": 54.52196278694623,
"volume_molar": 8.208473360361802,
"formula_full": "Al2 Ir1 Ru1",
"formula_reduced": "Al2IrRu",
"formula_anonymous": "ABC2",
"energy": -29.15524174,
"energy_per_atom": -7.288810435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.15524174,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.136000Z",
"spacegroup": 225
},
{
"id": "mp-1079869",
"created_at": "2022-09-04T14:44:12.142073Z",
"structure_string": "K2 Pt1 S6\n1.0\n3.777988 6.517264 0.000000\n-3.777988 6.517264 0.000000\n0.000000 0.042875 5.245848\nK Pt S\n2 1 6\ndirect\n0.674461 0.674461 0.393895 K\n0.325539 0.325539 0.606105 K\n0.000000 0.000000 0.000000 Pt\n0.821412 0.821412 0.896767 S\n0.357999 0.789648 0.917106 S\n0.789648 0.357999 0.917106 S\n0.178588 0.178588 0.103233 S\n0.642001 0.210352 0.082894 S\n0.210352 0.642001 0.082894 S\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Pt",
"S"
],
"chemical_system": "K-Pt-S",
"density": 2.9933419429542187,
"density_atomic": 0.03483942056157408,
"volume": 258.32806214712116,
"volume_molar": 17.285421694533238,
"formula_full": "K2 Pt1 S6",
"formula_reduced": "K2PtS6",
"formula_anonymous": "AB2C6",
"energy": -37.98799909,
"energy_per_atom": -4.220888787777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.96999909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.789000Z",
"spacegroup": 12
},
{
"id": "mp-1101462",
"created_at": "2022-09-04T14:44:09.530706Z",
"structure_string": "Nb8 Tl8 O24\n1.0\n3.824918 6.628371 0.000000\n-3.824918 6.628371 0.000000\n0.000000 4.428243 12.493377\nNb Tl O\n8 8 24\ndirect\n0.000673 0.000339 0.999549 Nb\n0.001258 0.500805 0.999342 Nb\n0.500554 0.500237 0.999568 Nb\n0.250802 0.750521 0.748966 Nb\n0.500237 0.500554 0.499568 Nb\n0.500805 0.001258 0.499342 Nb\n0.000339 0.000673 0.499549 Nb\n0.750521 0.250802 0.248966 Nb\n0.726926 0.781108 0.757387 Tl\n0.727010 0.234871 0.757636 Tl\n0.214981 0.269305 0.746445 Tl\n0.990667 0.494100 0.519030 Tl\n0.234871 0.727010 0.257636 Tl\n0.781108 0.726926 0.257387 Tl\n0.494100 0.990667 0.019030 Tl\n0.269305 0.214981 0.246445 Tl\n0.718841 0.591991 0.970448 O\n0.093148 0.965931 0.844615 O\n0.037279 0.904515 0.654198 O\n0.094779 0.218625 0.968194 O\n0.403701 0.907384 0.655394 O\n0.718790 0.218902 0.970296 O\n0.218625 0.094779 0.468194 O\n0.470098 0.593473 0.843302 O\n0.092744 0.596439 0.844486 O\n0.779660 0.279821 0.531151 O\n0.411966 0.279500 0.529273 O\n0.403984 0.533128 0.655580 O\n0.593473 0.470098 0.343302 O\n0.591991 0.718841 0.470448 O\n0.907384 0.403701 0.155394 O\n0.533128 0.403984 0.155580 O\n0.218902 0.718790 0.470296 O\n0.779726 0.909235 0.531358 O\n0.279821 0.779660 0.031151 O\n0.965931 0.093148 0.344615 O\n0.596439 0.092744 0.344486 O\n0.909235 0.779726 0.031358 O\n0.904515 0.037279 0.154198 O\n0.279500 0.411966 0.029273 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nb",
"Tl",
"O"
],
"chemical_system": "Nb-O-Tl",
"density": 7.240718109471826,
"density_atomic": 0.06314241854331704,
"volume": 633.4885632003335,
"volume_molar": 9.537393243606411,
"formula_full": "Nb8 Tl8 O24",
"formula_reduced": "NbTlO3",
"formula_anonymous": "ABC3",
"energy": -316.6552048,
"energy_per_atom": -7.9163801199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.1672048,
"band_gap": 0.9465000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.424000Z",
"spacegroup": 9
},
{
"id": "mp-570942",
"created_at": "2022-09-04T14:44:09.534237Z",
"structure_string": "La12 C12 Cl8\n1.0\n12.906242 0.000000 0.000000\n0.000000 6.991340 0.000000\n0.000000 1.984313 7.574234\nLa C Cl\n12 12 8\ndirect\n0.150199 0.136926 0.264340 La\n0.650199 0.363074 0.735660 La\n0.178756 0.868285 0.880997 La\n0.992269 0.624276 0.190393 La\n0.507731 0.124276 0.190393 La\n0.321244 0.368285 0.880997 La\n0.821244 0.131715 0.119003 La\n0.349801 0.636926 0.264340 La\n0.678756 0.631715 0.119003 La\n0.492269 0.875724 0.809607 La\n0.849801 0.863074 0.735660 La\n0.007731 0.375724 0.809607 La\n0.295836 0.023540 0.113907 C\n0.632039 0.025110 0.994786 C\n0.795836 0.476460 0.886093 C\n0.867961 0.525110 0.994786 C\n0.469962 0.528754 0.058731 C\n0.704164 0.976460 0.886093 C\n0.132039 0.474890 0.005214 C\n0.204164 0.523540 0.113907 C\n0.530038 0.471246 0.941269 C\n0.030038 0.028754 0.058731 C\n0.969962 0.971246 0.941269 C\n0.367961 0.974890 0.005214 C\n0.313837 0.768188 0.614310 Cl\n0.556980 0.737667 0.449855 Cl\n0.443020 0.262333 0.550145 Cl\n0.186163 0.268188 0.614310 Cl\n0.943020 0.237667 0.449855 Cl\n0.813837 0.731812 0.385690 Cl\n0.056980 0.762333 0.550145 Cl\n0.686163 0.231812 0.385690 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"C",
"Cl"
],
"chemical_system": "C-Cl-La",
"density": 5.089264136663916,
"density_atomic": 0.0468221156065687,
"volume": 683.4377213726477,
"volume_molar": 12.861744246249202,
"formula_full": "La12 C12 Cl8",
"formula_reduced": "La3C3Cl2",
"formula_anonymous": "A2B3C3",
"energy": -223.72584997,
"energy_per_atom": -6.9914328115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.81384997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.006000Z",
"spacegroup": 14
},
{
"id": "mp-1202138",
"created_at": "2022-09-04T14:44:12.153855Z",
"structure_string": "K2 Mg4 U3 H52 O48\n1.0\n6.639891 0.000000 0.000000\n-0.749985 8.355151 0.000000\n-1.013038 -1.633889 18.253974\nK Mg U H O\n2 4 3 52 48\ndirect\n0.474972 0.997256 0.865460 K\n0.525028 0.002744 0.134540 K\n0.500000 0.500000 0.000000 Mg\n0.468827 0.545973 0.721327 Mg\n0.531173 0.454027 0.278673 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 U\n0.979937 0.034761 0.739390 U\n0.020063 0.965239 0.260610 U\n0.217209 0.649201 0.506083 H\n0.782791 0.350799 0.493917 H\n0.278957 0.492046 0.464097 H\n0.721043 0.507954 0.535903 H\n0.867306 0.584734 0.947784 H\n0.132694 0.415266 0.052216 H\n0.814460 0.396313 0.930758 H\n0.185540 0.603687 0.069242 H\n0.153151 0.353384 0.654765 H\n0.846849 0.646616 0.345235 H\n0.258863 0.450223 0.590432 H\n0.741137 0.549777 0.409568 H\n0.509192 0.802581 0.979030 H\n0.490808 0.197419 0.020970 H\n0.276051 0.723428 0.960357 H\n0.723949 0.276572 0.039643 H\n0.777409 0.739817 0.807699 H\n0.222591 0.260183 0.192301 H\n0.649239 0.622361 0.853308 H\n0.350761 0.377639 0.146692 H\n0.692558 0.322371 0.769285 H\n0.307442 0.677629 0.230715 H\n0.459997 0.237968 0.754175 H\n0.540003 0.762032 0.245825 H\n0.323568 0.402495 0.869015 H\n0.676432 0.597505 0.130985 H\n0.188822 0.313335 0.925840 H\n0.811178 0.686665 0.074160 H\n0.802377 0.442373 0.664272 H\n0.197623 0.557627 0.335728 H\n0.831275 0.633385 0.661443 H\n0.168725 0.366615 0.338557 H\n0.162739 0.649830 0.807280 H\n0.837261 0.350170 0.192720 H\n0.098616 0.462389 0.781065 H\n0.901384 0.537611 0.218935 H\n0.484299 0.852319 0.698584 H\n0.515701 0.147681 0.301416 H\n0.255618 0.776052 0.670667 H\n0.744382 0.223948 0.329333 H\n0.561769 0.106185 0.646495 H\n0.438231 0.893815 0.353505 H\n0.417338 0.225901 0.612117 H\n0.582662 0.774099 0.387883 H\n0.763876 0.854098 0.577330 H\n0.236124 0.145902 0.422670 H\n0.540585 0.775514 0.587644 H\n0.459415 0.224486 0.412356 H\n0.119043 0.894601 0.468700 H\n0.880957 0.105399 0.531300 H\n0.127676 0.902445 0.556716 H\n0.872324 0.097555 0.443284 H\n0.941481 0.276189 0.684942 O\n0.058519 0.723811 0.315058 O\n0.036955 0.731775 0.970217 O\n0.963045 0.268225 0.029783 O\n0.961598 0.241868 0.949885 O\n0.038402 0.758132 0.050115 O\n0.938206 0.308322 0.765266 O\n0.061794 0.691678 0.234734 O\n0.014449 0.798075 0.666796 O\n0.985551 0.201925 0.333204 O\n0.984476 0.923868 0.617135 O\n0.015524 0.076132 0.382865 O\n0.997516 0.980069 0.864208 O\n0.002484 0.019931 0.135792 O\n0.010908 0.832623 0.816621 O\n0.989092 0.167377 0.183379 O\n0.283352 0.044376 0.004763 O\n0.716648 0.955624 0.995237 O\n0.262558 0.083321 0.745730 O\n0.737442 0.916679 0.254270 O\n0.694735 0.993599 0.732188 O\n0.305265 0.006401 0.267812 O\n0.237164 0.535941 0.511312 O\n0.762836 0.464059 0.488688 O\n0.750548 0.499827 0.933357 O\n0.249452 0.500173 0.066643 O\n0.287181 0.398826 0.637127 O\n0.712819 0.601174 0.362873 O\n0.423836 0.707202 0.955317 O\n0.576164 0.292798 0.044683 O\n0.636950 0.684455 0.810122 O\n0.363050 0.315545 0.189878 O\n0.544405 0.341224 0.767082 O\n0.455595 0.658776 0.232918 O\n0.331707 0.352790 0.915244 O\n0.668293 0.647210 0.084756 O\n0.727265 0.538466 0.657559 O\n0.272735 0.461534 0.342441 O\n0.217121 0.548997 0.789129 O\n0.782879 0.451003 0.210871 O\n0.404233 0.754745 0.673720 O\n0.595767 0.245255 0.326280 O\n0.495415 0.132315 0.600560 O\n0.504585 0.867685 0.399440 O\n0.628622 0.818548 0.550578 O\n0.371378 0.181452 0.449422 O\n0.209015 0.880897 0.510777 O\n0.790985 0.119103 0.489223 O\n",
"nsites": 109,
"nelements": 5,
"elements": [
"K",
"Mg",
"U",
"H",
"O"
],
"chemical_system": "H-K-Mg-O-U",
"density": 2.803779985161431,
"density_atomic": 0.10763507483125552,
"volume": 1012.6810444539973,
"volume_molar": 5.594961279528247,
"formula_full": "K2 Mg4 U3 H52 O48",
"formula_reduced": "K2Mg4U3(H13O12)4",
"formula_anonymous": "A2B3C4D48E52",
"energy": -632.15789187,
"energy_per_atom": -5.7996136868807335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.18189187,
"band_gap": 1.7029,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5386507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.376000Z",
"spacegroup": 2
},
{
"id": "mp-1181521",
"created_at": "2022-09-04T14:44:12.159475Z",
"structure_string": "Cs2 Ge2\n1.0\n2.882802 -7.116980 0.000000\n2.882802 7.116980 0.000000\n0.000000 0.000000 4.126785\nCs Ge\n2 2\ndirect\n0.648237 0.351763 0.250000 Cs\n0.351763 0.648237 0.750000 Cs\n0.947750 0.052250 0.250000 Ge\n0.052250 0.947750 0.750000 Ge\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"Ge"
],
"chemical_system": "Cs-Ge",
"density": 4.031202045248548,
"density_atomic": 0.023621506515928002,
"volume": 169.33720960188532,
"volume_molar": 25.494312803204426,
"formula_full": "Cs2 Ge2",
"formula_reduced": "CsGe",
"formula_anonymous": "AB",
"energy": -11.32413161,
"energy_per_atom": -2.8310329025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.32413161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.784000Z",
"spacegroup": 63
},
{
"id": "mp-504509",
"created_at": "2022-09-04T14:44:12.167777Z",
"structure_string": "V6 Fe6 O24\n1.0\n6.779384 0.000000 0.000000\n-1.621911 7.929499 0.000000\n-2.679065 -1.622356 8.855617\nV Fe O\n6 6 24\ndirect\n0.005757 0.998576 0.262247 V\n0.994243 0.001424 0.737753 V\n0.198882 0.598245 0.349803 V\n0.801118 0.401755 0.650197 V\n0.524649 0.305736 0.128333 V\n0.475351 0.694264 0.871667 V\n0.751687 0.700653 0.408257 Fe\n0.248313 0.299347 0.591743 Fe\n0.464115 0.888342 0.213305 Fe\n0.535885 0.111658 0.786695 Fe\n0.971069 0.306535 0.010938 Fe\n0.028931 0.693465 0.989062 Fe\n0.649559 0.493556 0.253098 O\n0.350441 0.506444 0.746902 O\n0.256474 0.433264 0.436052 O\n0.743526 0.566736 0.563948 O\n0.048243 0.698632 0.430021 O\n0.951757 0.301368 0.569979 O\n0.160557 0.096769 0.438135 O\n0.839443 0.903231 0.561865 O\n0.454036 0.737616 0.365067 O\n0.545964 0.262384 0.634933 O\n0.759783 0.862335 0.266267 O\n0.240217 0.137665 0.733733 O\n0.528603 0.128493 0.218084 O\n0.471397 0.871507 0.781916 O\n0.151490 0.876052 0.178820 O\n0.848510 0.123948 0.821180 O\n0.354084 0.726503 0.019822 O\n0.645916 0.273497 0.980178 O\n0.264978 0.300572 0.037276 O\n0.735022 0.699428 0.962724 O\n0.948654 0.148079 0.155707 O\n0.051346 0.851921 0.844293 O\n0.056481 0.527680 0.151073 O\n0.943519 0.472320 0.848927 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-V",
"density": 3.574316247147089,
"density_atomic": 0.0756219187916673,
"volume": 476.0524537757009,
"volume_molar": 7.963485793835179,
"formula_full": "V6 Fe6 O24",
"formula_reduced": "VFeO4",
"formula_anonymous": "ABC4",
"energy": -298.40667664,
"energy_per_atom": -8.289074351111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.18267664,
"band_gap": 2.0493,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.004051,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.034000Z",
"spacegroup": 2
},
{
"id": "mp-1041491",
"created_at": "2022-09-04T14:44:12.176403Z",
"structure_string": "Mg8 Ti8 Si16 O48\n1.0\n5.312240 0.000000 0.000000\n0.000000 9.044131 0.000000\n0.000000 0.000000 18.547664\nMg Ti Si O\n8 8 16 48\ndirect\n0.622985 0.154581 0.375067 Mg\n0.377015 0.845419 0.624933 Mg\n0.622985 0.654581 0.124933 Mg\n0.122985 0.845419 0.124933 Mg\n0.877015 0.154581 0.875067 Mg\n0.377015 0.345419 0.875067 Mg\n0.122985 0.345419 0.375067 Mg\n0.877015 0.654581 0.624933 Mg\n0.365584 0.978021 0.878565 Ti\n0.634416 0.021979 0.121435 Ti\n0.865584 0.021979 0.621435 Ti\n0.134416 0.978021 0.378565 Ti\n0.365584 0.478021 0.621435 Ti\n0.634416 0.521979 0.378565 Ti\n0.865584 0.521979 0.878565 Ti\n0.134416 0.478021 0.121435 Ti\n0.553305 0.659821 0.770202 Si\n0.702431 0.836440 0.474893 Si\n0.797569 0.836440 0.974893 Si\n0.946695 0.159821 0.229798 Si\n0.053305 0.340179 0.729798 Si\n0.446695 0.840179 0.270202 Si\n0.202431 0.663560 0.474893 Si\n0.702431 0.336440 0.025107 Si\n0.797569 0.336440 0.525107 Si\n0.946695 0.659821 0.270202 Si\n0.446695 0.340179 0.229798 Si\n0.553305 0.159821 0.729798 Si\n0.297569 0.163560 0.525107 Si\n0.053305 0.840179 0.770202 Si\n0.297569 0.663560 0.974893 Si\n0.202431 0.163560 0.025107 Si\n0.951872 0.500600 0.309515 O\n0.287191 0.013218 0.064850 O\n0.048128 0.499400 0.690485 O\n0.708227 0.335906 0.936409 O\n0.208227 0.164094 0.936409 O\n0.905226 0.203118 0.051647 O\n0.953288 0.663568 0.182236 O\n0.046712 0.836432 0.682236 O\n0.708227 0.835906 0.563591 O\n0.953288 0.163568 0.317764 O\n0.451872 0.499400 0.190485 O\n0.791773 0.335906 0.436409 O\n0.712809 0.986782 0.935150 O\n0.453288 0.836432 0.182236 O\n0.548128 0.000600 0.690485 O\n0.287191 0.513218 0.435150 O\n0.451872 0.999400 0.309515 O\n0.171406 0.772180 0.301210 O\n0.328594 0.772180 0.801210 O\n0.594774 0.703118 0.948353 O\n0.791773 0.835906 0.063591 O\n0.546712 0.663568 0.682236 O\n0.787191 0.486782 0.064850 O\n0.171406 0.272180 0.198790 O\n0.291773 0.164094 0.436409 O\n0.546712 0.163568 0.817764 O\n0.712809 0.486782 0.564850 O\n0.208227 0.664094 0.563591 O\n0.212809 0.513218 0.935150 O\n0.671406 0.727820 0.301210 O\n0.048128 0.999400 0.809515 O\n0.828594 0.727820 0.801210 O\n0.828594 0.227820 0.698790 O\n0.787191 0.986782 0.435150 O\n0.291773 0.664094 0.063591 O\n0.212809 0.013218 0.564850 O\n0.328594 0.272180 0.698790 O\n0.094774 0.796882 0.948353 O\n0.405226 0.796882 0.448353 O\n0.671406 0.227820 0.198790 O\n0.405226 0.296882 0.051647 O\n0.594774 0.203118 0.551647 O\n0.094774 0.296882 0.551647 O\n0.453288 0.336432 0.317764 O\n0.548128 0.500600 0.809515 O\n0.905226 0.703118 0.448353 O\n0.046712 0.336432 0.817764 O\n0.951872 0.000600 0.190485 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.3443435688181262,
"density_atomic": 0.08977516980157518,
"volume": 891.1149951241455,
"volume_molar": 6.708024917480398,
"formula_full": "Mg8 Ti8 Si16 O48",
"formula_reduced": "MgTi(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -641.4880922,
"energy_per_atom": -8.0186011525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.5120922,
"band_gap": 0.1751000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.000427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.945000Z",
"spacegroup": 61
},
{
"id": "mp-1100869",
"created_at": "2022-09-04T14:44:13.753458Z",
"structure_string": "Yb7 Bi17 O36\n1.0\n5.628183 0.000000 0.000000\n-0.523272 11.174160 0.000000\n-0.031328 -0.882227 16.633624\nYb Bi O\n7 17 36\ndirect\n0.986915 0.008841 0.010754 Yb\n0.987128 0.517052 0.005381 Yb\n0.958689 0.005621 0.323586 Yb\n0.961971 0.523207 0.662381 Yb\n0.520341 0.526482 0.497374 Yb\n0.917043 0.525662 0.334035 Yb\n0.958310 0.991563 0.653738 Yb\n0.976209 0.259706 0.839401 Bi\n0.921273 0.279192 0.497213 Bi\n0.934572 0.256749 0.151615 Bi\n0.483859 0.721067 0.658254 Bi\n0.420078 0.715123 0.333474 Bi\n0.484254 0.743885 0.015622 Bi\n0.443535 0.531269 0.835594 Bi\n0.440562 0.999385 0.526649 Bi\n0.523546 0.994491 0.171601 Bi\n0.521833 0.246708 0.987175 Bi\n0.594873 0.254819 0.672424 Bi\n0.563966 0.248913 0.324413 Bi\n0.602715 0.992518 0.841443 Bi\n0.491642 0.514359 0.162572 Bi\n0.967848 0.759468 0.492300 Bi\n0.939905 0.731905 0.836318 Bi\n0.945059 0.760566 0.169148 Bi\n0.262482 0.914927 0.092458 O\n0.301227 0.103683 0.940103 O\n0.241414 0.355215 0.017313 O\n0.272704 0.067860 0.248406 O\n0.188027 0.625751 0.434011 O\n0.280778 0.542722 0.276821 O\n0.248498 0.633333 0.098722 O\n0.330535 0.078950 0.639034 O\n0.211685 0.848038 0.579600 O\n0.219188 0.634652 0.922439 O\n0.216170 0.653198 0.757178 O\n0.315103 0.562535 0.607303 O\n0.756422 0.887150 0.094572 O\n0.745519 0.638305 0.082437 O\n0.752339 0.365556 0.066843 O\n0.665161 0.131610 0.085486 O\n0.797270 0.879349 0.921786 O\n0.824196 0.874454 0.756285 O\n0.729149 0.890151 0.552419 O\n0.681132 0.882037 0.254539 O\n0.105306 0.877042 0.408857 O\n0.698621 0.664551 0.411917 O\n0.711027 0.617015 0.915489 O\n0.702720 0.615501 0.751731 O\n0.791204 0.646012 0.575039 O\n0.721470 0.633404 0.242991 O\n0.673415 0.352921 0.891699 O\n0.918985 0.351876 0.729371 O\n0.701226 0.383795 0.576340 O\n0.726029 0.388038 0.412964 O\n0.772065 0.368329 0.243862 O\n0.789471 0.129229 0.924419 O\n0.783078 0.123694 0.759771 O\n0.776816 0.144829 0.581716 O\n0.777979 0.146501 0.405133 O\n0.765462 0.129238 0.238384 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Yb",
"Bi",
"O"
],
"chemical_system": "Bi-O-Yb",
"density": 8.476455673842183,
"density_atomic": 0.057356319408465306,
"volume": 1046.0922286994676,
"volume_molar": 10.499524415283842,
"formula_full": "Yb7 Bi17 O36",
"formula_reduced": "Yb7Bi17O36",
"formula_anonymous": "A7B17C36",
"energy": -376.26263372000005,
"energy_per_atom": -6.271043895333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.53063372,
"band_gap": 0.2869999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.000988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.582000Z",
"spacegroup": 1
}
]
}