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=62",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=60",
"results": [
{
"id": "mp-1192145",
"created_at": "2022-09-04T14:40:12.234657Z",
"structure_string": "Li4 Ga4 H16\n1.0\n3.630787 0.000000 3.265352\n3.629795 0.000000 -6.691418\n0.000000 7.836640 0.000000\nLi Ga H\n4 4 16\ndirect\n0.743339 0.322504 0.460033 Li\n0.756661 0.177496 0.960033 Li\n0.256661 0.677496 0.539967 Li\n0.243339 0.822504 0.039967 Li\n0.726265 0.567116 0.794308 Ga\n0.773735 0.932884 0.294308 Ga\n0.273735 0.432884 0.205692 Ga\n0.226265 0.067116 0.705692 Ga\n0.074746 0.270734 0.105063 H\n0.425254 0.229266 0.605063 H\n0.925254 0.729266 0.894937 H\n0.574746 0.770734 0.394937 H\n0.112026 0.476254 0.376139 H\n0.387974 0.023746 0.876139 H\n0.887974 0.523746 0.623861 H\n0.612026 0.976254 0.123861 H\n0.652039 0.389931 0.908271 H\n0.847961 0.110069 0.408271 H\n0.347961 0.610069 0.091729 H\n0.152039 0.889931 0.591729 H\n0.446176 0.623269 0.734967 H\n0.053824 0.876731 0.234967 H\n0.553824 0.376731 0.265033 H\n0.946176 0.123269 0.765033 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ga",
"H"
],
"chemical_system": "Ga-H-Li",
"density": 1.892123925521541,
"density_atomic": 0.08472293923838539,
"volume": 283.27629111722706,
"volume_molar": 7.10804041282783,
"formula_full": "Li4 Ga4 H16",
"formula_reduced": "LiGaH4",
"formula_anonymous": "ABC4",
"energy": -79.05618342000001,
"energy_per_atom": -3.2940076425000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.19218342,
"band_gap": 4.6818,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.113000Z",
"spacegroup": 14
},
{
"id": "mp-1389151",
"created_at": "2022-09-04T14:40:12.247894Z",
"structure_string": "Al2 Mo2 O6\n1.0\n1.631550 -2.825928 0.000000\n1.631550 2.825928 0.000000\n0.000000 0.000000 12.403619\nAl Mo O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 Mo\n0.333333 0.666667 0.250000 Mo\n0.333333 0.666667 0.428488 O\n0.666667 0.333333 0.928488 O\n0.666667 0.333333 0.571512 O\n0.333333 0.666667 0.071512 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O",
"density": 4.962853092618609,
"density_atomic": 0.08742992515107582,
"volume": 114.37731397711198,
"volume_molar": 6.887962845208839,
"formula_full": "Al2 Mo2 O6",
"formula_reduced": "AlMoO3",
"formula_anonymous": "ABC3",
"energy": -79.29805426,
"energy_per_atom": -7.929805426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.77205426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3080751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.684000Z",
"spacegroup": 194
},
{
"id": "mp-1234343",
"created_at": "2022-09-04T14:40:12.268181Z",
"structure_string": "Mg1 Cr4 Hg4 H4 O18\n1.0\n5.081347 2.851508 -3.225543\n-4.969028 2.528831 3.129995\n0.608585 -0.270836 16.299807\nMg Cr Hg H O\n1 4 4 4 18\ndirect\n0.681261 0.757186 0.453240 Mg\n0.762425 0.357261 0.617195 Cr\n0.356978 0.756202 0.906544 Cr\n0.138350 0.543518 0.391779 Cr\n0.651024 0.258774 0.089430 Cr\n0.005555 0.006089 0.651424 Hg\n0.958348 0.955026 0.882920 Hg\n0.242854 0.136790 0.378169 Hg\n0.047649 0.053867 0.113153 Hg\n0.579730 0.431994 0.798178 H\n0.414621 0.560406 0.726918 H\n0.409308 0.574235 0.213732 H\n0.649283 0.536563 0.264205 H\n0.036669 0.316283 0.675014 O\n0.232644 0.970073 0.845352 O\n0.986953 0.732910 0.329315 O\n0.785233 0.058068 0.147301 O\n0.523671 0.175650 0.672894 O\n0.210948 0.525722 0.845980 O\n0.362401 0.643466 0.334699 O\n0.794554 0.487289 0.150354 O\n0.918564 0.734993 0.588426 O\n0.710512 0.969266 0.923558 O\n0.922598 0.171691 0.408912 O\n0.296818 0.035321 0.076377 O\n0.625236 0.364505 0.493493 O\n0.285006 0.587746 0.009217 O\n0.358432 0.637802 0.495320 O\n0.711948 0.429335 0.984666 O\n0.605827 0.614441 0.758765 O\n0.444603 0.427528 0.238052 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Mg",
"Cr",
"Hg",
"H",
"O"
],
"chemical_system": "Cr-H-Hg-Mg-O",
"density": 4.887182810880454,
"density_atomic": 0.06877144578186753,
"volume": 450.7684788004493,
"volume_molar": 8.756745901636716,
"formula_full": "Mg1 Cr4 Hg4 H4 O18",
"formula_reduced": "MgCr4Hg4(H2O9)2",
"formula_anonymous": "AB4C4D4E18",
"energy": -186.12900107,
"energy_per_atom": -6.00416132483871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.76700107,
"band_gap": 0.7221,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.699000Z",
"spacegroup": 1
},
{
"id": "mp-776330",
"created_at": "2022-09-04T14:40:10.880027Z",
"structure_string": "Li8 Cu4 C8 S2 O32\n1.0\n0.000000 6.593665 6.840695\n6.441418 0.000000 6.840695\n6.441418 6.593665 0.000000\nLi Cu C S O\n8 4 8 2 32\ndirect\n0.712046 0.287954 0.287954 Li\n0.285915 0.714085 0.285915 Li\n0.714085 0.285915 0.714085 Li\n0.287954 0.712046 0.712046 Li\n0.962046 0.537954 0.537954 Li\n0.535915 0.964085 0.535915 Li\n0.964085 0.535915 0.964085 Li\n0.537954 0.962046 0.962046 Li\n0.125000 0.625000 0.125000 Cu\n0.625000 0.125000 0.125000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.905873 0.909125 0.284953 C\n0.909125 0.905873 0.900048 C\n0.900048 0.284953 0.909125 C\n0.284953 0.900048 0.905873 C\n0.965047 0.349952 0.344127 C\n0.349952 0.965047 0.340875 C\n0.340875 0.344127 0.349952 C\n0.344127 0.340875 0.965047 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.037628 0.759941 0.290808 O\n0.919310 0.043391 0.273668 O\n0.759941 0.037628 0.911624 O\n0.043391 0.919310 0.763630 O\n0.763630 0.273668 0.043391 O\n0.329471 0.489392 0.225034 O\n0.489392 0.329471 0.956103 O\n0.024966 0.293897 0.920529 O\n0.911624 0.290808 0.759941 O\n0.956103 0.225034 0.489392 O\n0.576224 0.305053 0.557633 O\n0.688910 0.692367 0.944947 O\n0.273668 0.763630 0.919310 O\n0.290808 0.911624 0.037628 O\n0.305053 0.576224 0.561090 O\n0.557633 0.561090 0.576224 O\n0.692367 0.688910 0.673776 O\n0.944947 0.673776 0.688910 O\n0.959192 0.338376 0.212372 O\n0.976332 0.486370 0.330690 O\n0.561090 0.557633 0.305053 O\n0.673776 0.944947 0.692367 O\n0.293897 0.024966 0.760608 O\n0.338376 0.959192 0.490059 O\n0.225034 0.956103 0.329471 O\n0.760608 0.920529 0.293897 O\n0.920529 0.760608 0.024966 O\n0.486370 0.976332 0.206609 O\n0.206609 0.330690 0.486370 O\n0.490059 0.212372 0.338376 O\n0.330690 0.206609 0.976332 O\n0.212372 0.490059 0.959192 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"Cu",
"C",
"S",
"O"
],
"chemical_system": "C-Cu-Li-O-S",
"density": 2.8059600844762476,
"density_atomic": 0.0929298370887588,
"volume": 581.0835539120092,
"volume_molar": 6.4803091758873475,
"formula_full": "Li8 Cu4 C8 S2 O32",
"formula_reduced": "Li4Cu2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -367.2671314,
"energy_per_atom": -6.801243174074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.2831314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.683000Z",
"spacegroup": 70
},
{
"id": "mp-30651",
"created_at": "2022-09-04T14:40:28.170335Z",
"structure_string": "Mg2 Ga4\n1.0\n2.172102 -3.762192 0.000000\n2.172102 3.762192 0.000000\n0.000000 0.000000 7.065652\nMg Ga\n2 4\ndirect\n0.000000 0.000000 0.750000 Mg\n0.000000 0.000000 0.250000 Mg\n0.666667 0.333333 0.551265 Ga\n0.333333 0.666667 0.051265 Ga\n0.666667 0.333333 0.948735 Ga\n0.333333 0.666667 0.448735 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 4.709335633335855,
"density_atomic": 0.05195745139846408,
"volume": 115.47910527761887,
"volume_molar": 11.590523780344661,
"formula_full": "Mg2 Ga4",
"formula_reduced": "MgGa2",
"formula_anonymous": "AB2",
"energy": -16.06074827,
"energy_per_atom": -2.6767913783333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.06074827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.303000Z",
"spacegroup": 194
},
{
"id": "mp-1216851",
"created_at": "2022-09-04T14:40:12.199166Z",
"structure_string": "V32 N3\n1.0\n0.000000 0.000000 2.988265\n8.659750 -0.050159 0.000000\n-0.100075 17.373721 0.000000\nV N\n32 3\ndirect\n0.500000 0.888317 0.056547 V\n0.500000 0.885226 0.557591 V\n0.500000 0.114774 0.442409 V\n0.500000 0.111683 0.943453 V\n0.000000 0.615521 0.308813 V\n0.000000 0.613272 0.805516 V\n0.000000 0.386728 0.194484 V\n0.000000 0.384479 0.691187 V\n0.500000 0.384769 0.063180 V\n0.500000 0.376093 0.561298 V\n0.500000 0.623907 0.438702 V\n0.500000 0.615231 0.936820 V\n0.000000 0.111209 0.316602 V\n0.000000 0.113496 0.811645 V\n0.000000 0.886504 0.188355 V\n0.000000 0.888791 0.683398 V\n0.500000 0.124144 0.193954 V\n0.500000 0.124589 0.686019 V\n0.500000 0.875411 0.313981 V\n0.500000 0.875856 0.806046 V\n0.000000 0.626780 0.057647 V\n0.000000 0.630929 0.554818 V\n0.000000 0.369071 0.445182 V\n0.000000 0.373220 0.942353 V\n0.500000 0.345359 0.329599 V\n0.500000 0.340423 0.827226 V\n0.500000 0.659577 0.172774 V\n0.500000 0.654641 0.670401 V\n0.000000 0.158671 0.079472 V\n0.000000 0.129944 0.564800 V\n0.000000 0.870056 0.435200 V\n0.000000 0.841329 0.920528 V\n0.500000 0.501501 0.250882 N\n0.500000 0.498499 0.749118 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 35,
"nelements": 2,
"elements": [
"V",
"N"
],
"chemical_system": "N-V",
"density": 6.1761953134422445,
"density_atomic": 0.0778511852094873,
"volume": 449.57568604536465,
"volume_molar": 7.7354516103964395,
"formula_full": "V32 N3",
"formula_reduced": "V32N3",
"formula_anonymous": "A3B32",
"energy": -325.43744878,
"energy_per_atom": -9.298212822285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.35444878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.986000Z",
"spacegroup": 10
},
{
"id": "mp-554621",
"created_at": "2022-09-04T14:40:12.250225Z",
"structure_string": "K32 Fe16 F80\n1.0\n7.559761 0.000000 0.000000\n0.000000 13.058660 0.000000\n0.000000 0.000000 20.778143\nK Fe F\n32 16 80\ndirect\n0.677192 0.018973 0.492433 K\n0.677192 0.481027 0.992433 K\n0.014711 0.460963 0.663335 K\n0.651666 0.480769 0.506267 K\n0.667884 0.213865 0.750153 K\n0.325663 0.229053 0.584337 K\n0.814553 0.964774 0.661814 K\n0.507881 0.767744 0.082480 K\n0.151666 0.519231 0.493733 K\n0.166093 0.323549 0.250803 K\n0.151666 0.980769 0.993733 K\n0.177192 0.518973 0.007567 K\n0.825663 0.729053 0.915663 K\n0.666093 0.823549 0.249197 K\n0.814553 0.535226 0.161814 K\n0.314553 0.464774 0.838186 K\n0.007881 0.267744 0.417520 K\n0.167884 0.713865 0.749847 K\n0.507881 0.732256 0.582480 K\n0.166093 0.176451 0.750803 K\n0.014711 0.039037 0.163335 K\n0.177192 0.981027 0.507567 K\n0.651666 0.019231 0.006267 K\n0.514711 0.539037 0.336665 K\n0.325663 0.270947 0.084337 K\n0.514711 0.960963 0.836665 K\n0.666093 0.676451 0.749197 K\n0.667884 0.286135 0.250153 K\n0.167884 0.786135 0.249847 K\n0.314553 0.035226 0.338186 K\n0.007881 0.232256 0.917520 K\n0.825663 0.770947 0.415663 K\n0.493075 0.249821 0.921909 Fe\n0.328730 0.946333 0.672326 Fe\n0.332305 0.751365 0.422781 Fe\n0.500938 0.053180 0.171136 Fe\n0.500938 0.446820 0.671136 Fe\n0.832305 0.248635 0.577219 Fe\n0.000938 0.553180 0.328864 Fe\n0.332305 0.748635 0.922781 Fe\n0.493075 0.250179 0.421909 Fe\n0.828730 0.446333 0.827674 Fe\n0.993075 0.750179 0.078091 Fe\n0.828730 0.053667 0.327674 Fe\n0.832305 0.251365 0.077219 Fe\n0.993075 0.749821 0.578091 Fe\n0.328730 0.553667 0.172326 Fe\n0.000938 0.946820 0.828864 Fe\n0.472412 0.550177 0.096125 F\n0.457105 0.672584 0.202977 F\n0.990703 0.339367 0.030992 F\n0.389679 0.373449 0.960925 F\n0.846609 0.548704 0.402129 F\n0.171881 0.928434 0.752746 F\n0.163161 0.654296 0.126016 F\n0.477951 0.742290 0.347459 F\n0.834119 0.738998 0.149548 F\n0.170277 0.751228 0.502894 F\n0.869415 0.456100 0.277143 F\n0.690664 0.361105 0.109794 F\n0.841673 0.836724 0.027800 F\n0.163161 0.845704 0.626016 F\n0.957105 0.172584 0.297023 F\n0.334119 0.261002 0.850452 F\n0.624845 0.361213 0.386073 F\n0.876101 0.672418 0.296149 F\n0.876101 0.827582 0.796149 F\n0.670277 0.251228 0.997106 F\n0.941300 0.371465 0.539781 F\n0.967960 0.543544 0.778645 F\n0.190664 0.861105 0.390206 F\n0.889679 0.873449 0.539075 F\n0.341673 0.336724 0.472200 F\n0.477951 0.757710 0.847459 F\n0.170277 0.748772 0.002894 F\n0.346609 0.451296 0.597871 F\n0.124845 0.861213 0.113927 F\n0.490703 0.839367 0.469008 F\n0.441300 0.628535 0.460219 F\n0.457105 0.827416 0.702977 F\n0.674192 0.947413 0.357853 F\n0.841673 0.663276 0.527800 F\n0.671881 0.071566 0.247254 F\n0.346609 0.048704 0.097871 F\n0.663161 0.154296 0.373984 F\n0.869415 0.043900 0.777143 F\n0.376101 0.172418 0.203851 F\n0.834119 0.761002 0.649548 F\n0.190664 0.638895 0.890206 F\n0.655561 0.154335 0.120099 F\n0.652701 0.947442 0.138435 F\n0.124845 0.638787 0.613927 F\n0.472412 0.949823 0.596125 F\n0.846609 0.951296 0.902129 F\n0.467960 0.043544 0.721355 F\n0.967960 0.956456 0.278645 F\n0.889679 0.626551 0.039075 F\n0.155561 0.845665 0.879901 F\n0.655561 0.345665 0.620099 F\n0.663161 0.345704 0.873984 F\n0.670277 0.248772 0.497106 F\n0.369415 0.956100 0.222857 F\n0.467960 0.456456 0.221355 F\n0.341673 0.163276 0.972200 F\n0.334119 0.238998 0.350452 F\n0.389679 0.126551 0.460925 F\n0.652701 0.552558 0.638435 F\n0.972412 0.050177 0.403875 F\n0.174192 0.447413 0.142147 F\n0.490703 0.660633 0.969008 F\n0.171881 0.571566 0.252746 F\n0.957105 0.327416 0.797023 F\n0.674192 0.552587 0.857853 F\n0.990703 0.160633 0.530992 F\n0.671881 0.428434 0.747254 F\n0.624845 0.138787 0.886073 F\n0.977951 0.242290 0.152541 F\n0.972412 0.449823 0.903875 F\n0.941300 0.128535 0.039781 F\n0.376101 0.327582 0.703851 F\n0.441300 0.871465 0.960219 F\n0.152701 0.447442 0.361565 F\n0.690664 0.138895 0.609794 F\n0.977951 0.257710 0.652541 F\n0.155561 0.654335 0.379901 F\n0.369415 0.543900 0.722857 F\n0.152701 0.052558 0.861565 F\n0.174192 0.052587 0.642147 F\n",
"nsites": 128,
"nelements": 3,
"elements": [
"K",
"Fe",
"F"
],
"chemical_system": "F-Fe-K",
"density": 2.966572038107639,
"density_atomic": 0.062401719734759255,
"volume": 2051.225519810489,
"volume_molar": 9.65060063343979,
"formula_full": "K32 Fe16 F80",
"formula_reduced": "K2FeF5",
"formula_anonymous": "AB2C5",
"energy": -682.89606941,
"energy_per_atom": -5.335125542265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.84006941,
"band_gap": 3.6845,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.5822515,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.039000Z",
"spacegroup": 33
},
{
"id": "mp-14100",
"created_at": "2022-09-04T14:40:12.263772Z",
"structure_string": "Cd2 Rh4 O8\n1.0\n0.000000 4.463421 4.463421\n4.463421 0.000000 4.463421\n4.463421 4.463421 0.000000\nCd Rh O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.625000 0.625000 0.125000 Rh\n0.625000 0.125000 0.625000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.625000 Rh\n0.856536 0.856536 0.430393 O\n0.856536 0.430393 0.856536 O\n0.430393 0.856536 0.856536 O\n0.856536 0.856536 0.856536 O\n0.393464 0.393464 0.819607 O\n0.393464 0.819607 0.393464 O\n0.819607 0.393464 0.393464 O\n0.393464 0.393464 0.393464 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cd",
"Rh",
"O"
],
"chemical_system": "Cd-O-Rh",
"density": 7.137703343358692,
"density_atomic": 0.07872170337726839,
"volume": 177.84168024040278,
"volume_molar": 7.649911652875829,
"formula_full": "Cd2 Rh4 O8",
"formula_reduced": "Cd(RhO2)2",
"formula_anonymous": "AB2C4",
"energy": -87.87239111999999,
"energy_per_atom": -6.276599365714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.37639112,
"band_gap": 0.8366999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.894000Z",
"spacegroup": 227
},
{
"id": "mp-1186127",
"created_at": "2022-09-04T14:40:12.285758Z",
"structure_string": "Na1 Cd3\n1.0\n-2.294658 2.294658 4.520401\n2.294658 -2.294658 4.520401\n2.294658 2.294658 -4.520401\nNa Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Cd"
],
"chemical_system": "Cd-Na",
"density": 6.282715168721077,
"density_atomic": 0.042013329906629246,
"volume": 95.20787828266961,
"volume_molar": 14.333881111979586,
"formula_full": "Na1 Cd3",
"formula_reduced": "NaCd3",
"formula_anonymous": "AB3",
"energy": -4.35317719,
"energy_per_atom": -1.0882942975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.35317719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.601000Z",
"spacegroup": 139
},
{
"id": "mp-1229009",
"created_at": "2022-09-04T14:40:12.291942Z",
"structure_string": "As4 H10 C2 O12\n1.0\n6.332590 3.884599 0.000000\n-6.332590 3.884599 0.000000\n0.000000 0.051718 7.521247\nAs H C O\n4 10 2 12\ndirect\n0.765106 0.008523 0.043609 As\n0.504911 0.267739 0.964677 As\n0.267739 0.504911 0.464677 As\n0.008523 0.765106 0.543609 As\n0.080198 0.235982 0.949592 H\n0.730923 0.588165 0.044794 H\n0.588165 0.730923 0.544794 H\n0.235982 0.080198 0.449592 H\n0.818002 0.931636 0.335697 H\n0.437588 0.304406 0.664463 H\n0.304406 0.437588 0.164463 H\n0.931636 0.818002 0.835697 H\n0.380478 0.897933 0.084839 H\n0.897933 0.380478 0.584839 H\n0.515166 0.023333 0.028704 C\n0.023333 0.515166 0.528704 C\n0.754921 0.791468 0.963747 O\n0.288342 0.269836 0.031398 O\n0.269836 0.288342 0.531398 O\n0.791468 0.754921 0.463747 O\n0.835793 0.057998 0.265731 O\n0.556157 0.307918 0.737431 O\n0.307918 0.556157 0.237431 O\n0.057998 0.835793 0.765731 O\n0.937398 0.215346 0.922350 O\n0.716441 0.447533 0.072569 O\n0.447533 0.716441 0.572569 O\n0.215346 0.937398 0.422350 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"As",
"H",
"C",
"O"
],
"chemical_system": "As-C-H-O",
"density": 2.3594226692653137,
"density_atomic": 0.07566771502980431,
"volume": 370.0389259669232,
"volume_molar": 7.95866606732868,
"formula_full": "As4 H10 C2 O12",
"formula_reduced": "As2H5CO6",
"formula_anonymous": "AB2C5D6",
"energy": -158.79914407,
"energy_per_atom": -5.6713980025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.55514407,
"band_gap": 1.659,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9989018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.563000Z",
"spacegroup": 9
},
{
"id": "mp-580931",
"created_at": "2022-09-04T14:40:12.295169Z",
"structure_string": "Mg4 Zn20\n1.0\n2.521138 9.536974 0.000000\n-2.521138 9.536974 0.000000\n0.000000 3.438240 8.157461\nMg Zn\n4 20\ndirect\n0.280905 0.280905 0.373635 Mg\n0.719095 0.719095 0.626365 Mg\n0.466487 0.466487 0.202128 Mg\n0.533513 0.533513 0.797872 Mg\n0.500000 0.500000 0.500000 Zn\n0.035336 0.035336 0.295405 Zn\n0.210797 0.210797 0.125468 Zn\n0.123145 0.123145 0.711899 Zn\n0.876855 0.876855 0.288101 Zn\n0.122989 0.616147 0.038203 Zn\n0.119103 0.624895 0.540264 Zn\n0.964664 0.964664 0.704595 Zn\n0.746764 0.746764 0.235520 Zn\n0.375105 0.880897 0.459736 Zn\n0.624895 0.119103 0.540264 Zn\n0.880897 0.375105 0.459736 Zn\n0.383853 0.877011 0.961797 Zn\n0.789203 0.789203 0.874532 Zn\n0.616147 0.122989 0.038203 Zn\n0.877011 0.383853 0.961797 Zn\n0.000000 0.000000 0.000000 Zn\n0.387987 0.387987 0.778971 Zn\n0.612013 0.612013 0.221029 Zn\n0.253236 0.253236 0.764480 Zn\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 5.949176144787029,
"density_atomic": 0.06118134537467926,
"volume": 392.27643414871244,
"volume_molar": 9.843099596976739,
"formula_full": "Mg4 Zn20",
"formula_reduced": "MgZn5",
"formula_anonymous": "AB5",
"energy": -32.60904407,
"energy_per_atom": -1.3587101695833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.60904407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.918000Z",
"spacegroup": 12
},
{
"id": "mp-1181058",
"created_at": "2022-09-04T14:40:12.853184Z",
"structure_string": "Ir2 Pt1 N10 Cl10\n1.0\n4.177612 6.102222 0.000000\n-4.177612 6.102222 0.000000\n0.000000 2.999021 10.776973\nIr Pt N Cl\n2 1 10 10\ndirect\n0.171364 0.171364 0.235344 Ir\n0.828636 0.828636 0.764656 Ir\n0.500000 0.500000 0.500000 Pt\n0.998320 0.306604 0.070566 N\n0.306604 0.998320 0.070566 N\n0.001680 0.693396 0.929434 N\n0.693396 0.001680 0.929434 N\n0.036355 0.379817 0.313640 N\n0.379817 0.036355 0.313640 N\n0.963645 0.620183 0.686360 N\n0.620183 0.963645 0.686360 N\n0.017709 0.017709 0.288669 N\n0.982291 0.982291 0.711331 N\n0.578065 0.578065 0.284487 Cl\n0.421935 0.421935 0.715513 Cl\n0.684186 0.684186 0.526009 Cl\n0.315814 0.315814 0.473991 Cl\n0.779207 0.220793 0.500000 Cl\n0.220793 0.779207 0.500000 Cl\n0.853406 0.853406 0.003076 Cl\n0.146594 0.146594 0.996924 Cl\n0.369026 0.369026 0.110779 Cl\n0.630974 0.630974 0.889221 Cl\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ir",
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-Ir-N-Pt",
"density": 3.2460632903388804,
"density_atomic": 0.041858623267716555,
"volume": 549.4686209075285,
"volume_molar": 14.386858166557458,
"formula_full": "Ir2 Pt1 N10 Cl10",
"formula_reduced": "Ir2Pt(NCl)10",
"formula_anonymous": "AB2C10D10",
"energy": -106.89078358,
"energy_per_atom": -4.647425373043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.14078358,
"band_gap": 0.1389,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.995266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.150000Z",
"spacegroup": 12
}
]
}