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=-spacegroup&page=1722",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=1720",
"results": [
{
"id": "mp-1219948",
"created_at": "2022-09-04T14:48:05.857132Z",
"structure_string": "Ni4 Se4 S4\n1.0\n5.789356 0.000000 0.000000\n0.000000 5.789356 0.000000\n0.000000 0.000000 5.789356\nNi Se S\n4 4 4\ndirect\n0.510497 0.489503 0.989503 Ni\n0.489503 0.989503 0.510497 Ni\n0.989503 0.510497 0.489503 Ni\n0.010497 0.010497 0.010497 Ni\n0.882012 0.117988 0.617988 Se\n0.117988 0.617988 0.882012 Se\n0.617988 0.882012 0.117988 Se\n0.382012 0.382012 0.382012 Se\n0.113172 0.886828 0.386828 S\n0.886828 0.386828 0.113172 S\n0.386828 0.113172 0.886828 S\n0.613172 0.613172 0.613172 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ni",
"Se",
"S"
],
"chemical_system": "Ni-S-Se",
"density": 5.809613615205922,
"density_atomic": 0.06184298985391048,
"volume": 194.0397776424972,
"volume_molar": 9.737790450018492,
"formula_full": "Ni4 Se4 S4",
"formula_reduced": "NiSeS",
"formula_anonymous": "ABC",
"energy": -60.17008969,
"energy_per_atom": -5.014174140833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.27008968999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0352642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.706000Z",
"spacegroup": 198
},
{
"id": "mp-21807",
"created_at": "2022-09-04T14:48:06.399336Z",
"structure_string": "K8 Co8 S12 O48\n1.0\n10.068464 0.000000 0.000000\n0.000000 10.068464 0.000000\n0.000000 0.000000 10.068464\nK Co S O\n8 8 12 48\ndirect\n0.684646 0.184646 0.315354 K\n0.315354 0.684646 0.184646 K\n0.949374 0.550626 0.449374 K\n0.184646 0.315354 0.684646 K\n0.050626 0.050626 0.050626 K\n0.449374 0.949374 0.550626 K\n0.550626 0.449374 0.949374 K\n0.815354 0.815354 0.815354 K\n0.334677 0.334677 0.334677 Co\n0.165323 0.665323 0.834677 Co\n0.834677 0.165323 0.665323 Co\n0.665323 0.834677 0.165323 Co\n0.593012 0.593012 0.593012 Co\n0.093012 0.906988 0.406988 Co\n0.406988 0.093012 0.906988 Co\n0.906988 0.406988 0.093012 Co\n0.280961 0.623428 0.519235 S\n0.780961 0.876572 0.480765 S\n0.719039 0.123428 0.980765 S\n0.876572 0.480765 0.780961 S\n0.980765 0.719039 0.123428 S\n0.480765 0.780961 0.876572 S\n0.623428 0.519235 0.280961 S\n0.519235 0.280961 0.623428 S\n0.123428 0.980765 0.719039 S\n0.219039 0.376572 0.019235 S\n0.019235 0.219039 0.376572 S\n0.376572 0.019235 0.219039 S\n0.252142 0.594545 0.660582 O\n0.752142 0.905455 0.339418 O\n0.747858 0.094545 0.839418 O\n0.905455 0.339418 0.752142 O\n0.839418 0.747858 0.094545 O\n0.339418 0.752142 0.905455 O\n0.594545 0.660582 0.252142 O\n0.660582 0.252142 0.594545 O\n0.094545 0.839418 0.747858 O\n0.405455 0.160582 0.247858 O\n0.160582 0.247858 0.405455 O\n0.247858 0.405455 0.160582 O\n0.259365 0.499151 0.441861 O\n0.759365 0.000849 0.558139 O\n0.740635 0.999151 0.058139 O\n0.000849 0.558139 0.759365 O\n0.058139 0.740635 0.999151 O\n0.558139 0.759365 0.000849 O\n0.996118 0.578964 0.171223 O\n0.441861 0.259365 0.499151 O\n0.999151 0.058139 0.740635 O\n0.500849 0.941861 0.240635 O\n0.941861 0.240635 0.500849 O\n0.240635 0.500849 0.941861 O\n0.421036 0.671223 0.503882 O\n0.921036 0.828777 0.496118 O\n0.578964 0.171223 0.996118 O\n0.828777 0.496118 0.921036 O\n0.310104 0.274974 0.963408 O\n0.963408 0.310104 0.274974 O\n0.274974 0.963408 0.310104 O\n0.225026 0.036592 0.810104 O\n0.463408 0.189896 0.725026 O\n0.725026 0.463408 0.189896 O\n0.536592 0.689896 0.774974 O\n0.036592 0.810104 0.225026 O\n0.774974 0.536592 0.689896 O\n0.810104 0.225026 0.036592 O\n0.689896 0.774974 0.536592 O\n0.189896 0.725026 0.463408 O\n0.078964 0.328777 0.003882 O\n0.003882 0.078964 0.328777 O\n0.328777 0.003882 0.078964 O\n0.171223 0.996118 0.578964 O\n0.503882 0.421036 0.671223 O\n0.671223 0.503882 0.421036 O\n0.496118 0.921036 0.828777 O\n0.499151 0.441861 0.259365 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Co",
"S",
"O"
],
"chemical_system": "Co-K-O-S",
"density": 3.1513000907010493,
"density_atomic": 0.07446015356329183,
"volume": 1020.6801404915085,
"volume_molar": 8.087736153916369,
"formula_full": "K8 Co8 S12 O48",
"formula_reduced": "K2Co2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -500.61581397,
"energy_per_atom": -6.587050183815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.53581397,
"band_gap": 2.7184,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.754000Z",
"spacegroup": 198
},
{
"id": "mp-866565",
"created_at": "2022-09-04T14:48:08.531906Z",
"structure_string": "Ca8 Sn8 S24\n1.0\n9.974729 0.000000 0.000000\n0.000000 9.974729 0.000000\n0.000000 0.000000 9.974729\nCa Sn S\n8 8 24\ndirect\n0.254034 0.754034 0.745966 Ca\n0.754034 0.745966 0.254034 Ca\n0.745966 0.254034 0.754034 Ca\n0.245966 0.245966 0.245966 Ca\n0.709609 0.209609 0.290391 Ca\n0.209609 0.290391 0.709609 Ca\n0.290391 0.709609 0.209609 Ca\n0.790391 0.790391 0.790391 Ca\n0.015961 0.515961 0.984039 Sn\n0.515961 0.984039 0.015961 Sn\n0.984039 0.015961 0.515961 Sn\n0.484039 0.484039 0.484039 Sn\n0.481443 0.981443 0.518557 Sn\n0.981443 0.518557 0.481443 Sn\n0.518557 0.481443 0.981443 Sn\n0.018557 0.018557 0.018557 Sn\n0.037593 0.775376 0.932951 S\n0.067049 0.537593 0.724624 S\n0.275376 0.567049 0.962407 S\n0.537593 0.724624 0.067049 S\n0.567049 0.962407 0.275376 S\n0.775376 0.932951 0.037593 S\n0.962407 0.275376 0.567049 S\n0.932951 0.037593 0.775376 S\n0.724624 0.067049 0.537593 S\n0.462407 0.224624 0.432951 S\n0.432951 0.462407 0.224624 S\n0.224624 0.432951 0.462407 S\n0.101072 0.273511 0.992581 S\n0.007419 0.601072 0.226489 S\n0.773511 0.507419 0.898928 S\n0.601072 0.226489 0.007419 S\n0.507419 0.898928 0.773511 S\n0.273511 0.992581 0.101072 S\n0.898928 0.773511 0.507419 S\n0.992581 0.101072 0.273511 S\n0.226489 0.007419 0.601072 S\n0.398928 0.726489 0.492581 S\n0.492581 0.398928 0.726489 S\n0.726489 0.492581 0.398928 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.4130841421744105,
"density_atomic": 0.040304791176276854,
"volume": 992.4378425645771,
"volume_molar": 14.941500958686506,
"formula_full": "Ca8 Sn8 S24",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -193.52890299,
"energy_per_atom": -4.8382225747500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.45690299,
"band_gap": 0.3031999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.008000Z",
"spacegroup": 198
},
{
"id": "mp-777551",
"created_at": "2022-09-04T14:48:09.652606Z",
"structure_string": "Li4 V4 F12\n1.0\n6.166429 0.000000 0.000000\n0.000000 6.166429 0.000000\n0.000000 0.000000 6.166429\nLi V F\n4 4 12\ndirect\n0.875290 0.875290 0.875290 Li\n0.124710 0.375290 0.624710 Li\n0.624710 0.124710 0.375290 Li\n0.375290 0.624710 0.124710 Li\n0.163083 0.163083 0.163083 V\n0.336917 0.836917 0.663083 V\n0.663083 0.336917 0.836917 V\n0.836917 0.663083 0.336917 V\n0.010491 0.726427 0.627835 F\n0.273573 0.127835 0.489509 F\n0.127835 0.489509 0.273573 F\n0.372165 0.510491 0.773573 F\n0.226427 0.872165 0.989509 F\n0.489509 0.273573 0.127835 F\n0.510491 0.773573 0.372165 F\n0.773573 0.372165 0.510491 F\n0.627835 0.010491 0.726427 F\n0.872165 0.989509 0.226427 F\n0.726427 0.627835 0.010491 F\n0.989509 0.226427 0.872165 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.254195578655349,
"density_atomic": 0.08529602439951739,
"volume": 234.47751686904135,
"volume_molar": 7.060283058203208,
"formula_full": "Li4 V4 F12",
"formula_reduced": "LiVF3",
"formula_anonymous": "ABC3",
"energy": -127.4928915,
"energy_per_atom": -6.374644575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.1488915,
"band_gap": 2.6788,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.655000Z",
"spacegroup": 198
},
{
"id": "mp-1214371",
"created_at": "2022-09-04T14:48:10.517171Z",
"structure_string": "Be12 Tl8 Co8 F48\n1.0\n10.361313 0.000000 0.000000\n0.000000 10.361313 0.000000\n0.000000 0.000000 10.361313\nBe Tl Co F\n12 8 8 48\ndirect\n0.019803 0.215156 0.376044 Be\n0.480197 0.784844 0.876044 Be\n0.980197 0.715156 0.123956 Be\n0.376044 0.019803 0.215156 Be\n0.519803 0.284844 0.623956 Be\n0.876044 0.480197 0.784844 Be\n0.123956 0.980197 0.715156 Be\n0.623956 0.519803 0.284844 Be\n0.215156 0.376044 0.019803 Be\n0.715156 0.123956 0.980197 Be\n0.284844 0.623956 0.519803 Be\n0.784844 0.876044 0.480197 Be\n0.048870 0.048870 0.048870 Tl\n0.451130 0.951130 0.548870 Tl\n0.951130 0.548870 0.451130 Tl\n0.548870 0.451130 0.951130 Tl\n0.816959 0.816959 0.816959 Tl\n0.683041 0.183041 0.316959 Tl\n0.183041 0.316959 0.683041 Tl\n0.316959 0.683041 0.183041 Tl\n0.335442 0.335442 0.335442 Co\n0.164558 0.664558 0.835442 Co\n0.664558 0.835442 0.164558 Co\n0.835442 0.164558 0.664558 Co\n0.598428 0.598428 0.598428 Co\n0.901572 0.401572 0.098428 Co\n0.401572 0.098428 0.901572 Co\n0.098428 0.901572 0.401572 Co\n0.012373 0.068800 0.329269 F\n0.487627 0.931200 0.829269 F\n0.987627 0.568800 0.170731 F\n0.329269 0.012373 0.068800 F\n0.512373 0.431200 0.670731 F\n0.829269 0.487627 0.931200 F\n0.170731 0.987627 0.568800 F\n0.670731 0.512373 0.431200 F\n0.068800 0.329269 0.012373 F\n0.568800 0.170731 0.987627 F\n0.431200 0.670731 0.512373 F\n0.931200 0.829269 0.487627 F\n0.266854 0.495931 0.437545 F\n0.233146 0.504069 0.937545 F\n0.733146 0.995931 0.062455 F\n0.437545 0.266854 0.495931 F\n0.766854 0.004069 0.562455 F\n0.937545 0.233146 0.504069 F\n0.062455 0.733146 0.995931 F\n0.562455 0.766854 0.004069 F\n0.495931 0.437545 0.266854 F\n0.995931 0.062455 0.733146 F\n0.004069 0.562455 0.766854 F\n0.504069 0.937545 0.233146 F\n0.044961 0.806394 0.229957 F\n0.455039 0.193606 0.729957 F\n0.955039 0.306394 0.270043 F\n0.229957 0.044961 0.806394 F\n0.544961 0.693606 0.770043 F\n0.729957 0.455039 0.193606 F\n0.270043 0.955039 0.306394 F\n0.770043 0.544961 0.693606 F\n0.806394 0.229957 0.044961 F\n0.306394 0.270043 0.955039 F\n0.693606 0.770043 0.544961 F\n0.193606 0.729957 0.455039 F\n0.163672 0.255815 0.401874 F\n0.336328 0.744185 0.901874 F\n0.836328 0.755815 0.098126 F\n0.401874 0.163672 0.255815 F\n0.663672 0.244185 0.598126 F\n0.901874 0.336328 0.744185 F\n0.098126 0.836328 0.755815 F\n0.598126 0.663672 0.244185 F\n0.255815 0.401874 0.163672 F\n0.755815 0.098126 0.836328 F\n0.244185 0.598126 0.663672 F\n0.744185 0.901874 0.336328 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Be",
"Tl",
"Co",
"F"
],
"chemical_system": "Be-Co-F-Tl",
"density": 4.667423936735372,
"density_atomic": 0.06832335944739458,
"volume": 1112.3574808776204,
"volume_molar": 8.814175428005314,
"formula_full": "Be12 Tl8 Co8 F48",
"formula_reduced": "Be3Tl2Co2F12",
"formula_anonymous": "A2B2C3D12",
"energy": -426.44125655,
"energy_per_atom": -5.611069165131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.16125655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0545371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.446000Z",
"spacegroup": 198
},
{
"id": "mp-768990",
"created_at": "2022-09-04T14:48:15.757108Z",
"structure_string": "Li28 Nb4 S24\n1.0\n10.181929 0.000000 0.000000\n0.000000 10.181929 0.000000\n0.000000 0.000000 10.181929\nLi Nb S\n28 4 24\ndirect\n0.021699 0.835172 0.677525 Li\n0.010273 0.281062 0.190304 Li\n0.115897 0.615897 0.884103 Li\n0.164828 0.177525 0.478301 Li\n0.177525 0.478301 0.164828 Li\n0.190304 0.010273 0.281062 Li\n0.218938 0.809696 0.510273 Li\n0.281062 0.190304 0.010273 Li\n0.309696 0.989727 0.781062 Li\n0.322475 0.521699 0.664828 Li\n0.335172 0.822475 0.978301 Li\n0.384103 0.384103 0.384103 Li\n0.489727 0.718938 0.690304 Li\n0.478301 0.164828 0.177525 Li\n0.521699 0.664828 0.322475 Li\n0.510273 0.218938 0.809696 Li\n0.615897 0.884103 0.115897 Li\n0.664828 0.322475 0.521699 Li\n0.677525 0.021699 0.835172 Li\n0.690304 0.489727 0.718938 Li\n0.718938 0.690304 0.489727 Li\n0.781062 0.309696 0.989727 Li\n0.809696 0.510273 0.218938 Li\n0.822475 0.978301 0.335172 Li\n0.835172 0.677525 0.021699 Li\n0.884103 0.115897 0.615897 Li\n0.989727 0.781062 0.309696 Li\n0.978301 0.335172 0.822475 Li\n0.008613 0.491387 0.508613 Nb\n0.491387 0.508613 0.008613 Nb\n0.508613 0.008613 0.491387 Nb\n0.991387 0.991387 0.991387 Nb\n0.026349 0.973651 0.473651 S\n0.111465 0.122289 0.853958 S\n0.122289 0.853958 0.111465 S\n0.137605 0.362395 0.637605 S\n0.146042 0.611465 0.377711 S\n0.255486 0.755486 0.744514 S\n0.244514 0.244514 0.244514 S\n0.353958 0.388535 0.877711 S\n0.362395 0.637605 0.137605 S\n0.377711 0.146042 0.611465 S\n0.388535 0.877711 0.353958 S\n0.473651 0.026349 0.973651 S\n0.526349 0.526349 0.526349 S\n0.611465 0.377711 0.146042 S\n0.622289 0.646042 0.888535 S\n0.637605 0.137605 0.362395 S\n0.646042 0.888535 0.622289 S\n0.755486 0.744514 0.255486 S\n0.744514 0.255486 0.755486 S\n0.853958 0.111465 0.122289 S\n0.862395 0.862395 0.862395 S\n0.877711 0.353958 0.388535 S\n0.888535 0.622289 0.646042 S\n0.973651 0.473651 0.026349 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Nb",
"S"
],
"chemical_system": "Li-Nb-S",
"density": 2.1009402296180157,
"density_atomic": 0.05305152030529407,
"volume": 1055.5776663465701,
"volume_molar": 11.351495160448858,
"formula_full": "Li28 Nb4 S24",
"formula_reduced": "Li7NbS6",
"formula_anonymous": "AB6C7",
"energy": -270.63677946,
"energy_per_atom": -4.832799633214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.56477946,
"band_gap": 2.3266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.665000Z",
"spacegroup": 198
},
{
"id": "mp-17436",
"created_at": "2022-09-04T14:48:18.811016Z",
"structure_string": "Tl4 Fe4 C12 N4 O16\n1.0\n9.137060 0.000000 0.000000\n0.000000 9.137060 0.000000\n0.000000 0.000000 9.137060\nTl Fe C N O\n4 4 12 4 16\ndirect\n0.940226 0.559774 0.440226 Tl\n0.559774 0.440226 0.940226 Tl\n0.440226 0.940226 0.559774 Tl\n0.059774 0.059774 0.059774 Tl\n0.440728 0.059272 0.940728 Fe\n0.059272 0.940728 0.440728 Fe\n0.940728 0.440728 0.059272 Fe\n0.559272 0.559272 0.559272 Fe\n0.062205 0.911870 0.632200 C\n0.911870 0.632200 0.062205 C\n0.411870 0.867800 0.937795 C\n0.088130 0.132200 0.437795 C\n0.867800 0.937795 0.411870 C\n0.437795 0.088130 0.132200 C\n0.937795 0.411870 0.867800 C\n0.588130 0.367800 0.562205 C\n0.132200 0.437795 0.088130 C\n0.562205 0.588130 0.367800 C\n0.367800 0.562205 0.588130 C\n0.632200 0.062205 0.911870 C\n0.336220 0.163780 0.836220 N\n0.163780 0.836220 0.336220 N\n0.836220 0.336220 0.163780 N\n0.663780 0.663780 0.663780 N\n0.260239 0.239761 0.760239 O\n0.239761 0.760239 0.260239 O\n0.760239 0.260239 0.239761 O\n0.739761 0.739761 0.739761 O\n0.893496 0.758859 0.066638 O\n0.066638 0.893496 0.758859 O\n0.758859 0.066638 0.893496 O\n0.933362 0.393496 0.741141 O\n0.433362 0.106504 0.258859 O\n0.741141 0.933362 0.393496 O\n0.106504 0.258859 0.433362 O\n0.393496 0.741141 0.933362 O\n0.606504 0.241141 0.566638 O\n0.566638 0.606504 0.241141 O\n0.241141 0.566638 0.606504 O\n0.258859 0.433362 0.106504 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Tl",
"Fe",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-N-O-Tl",
"density": 3.2588811751565987,
"density_atomic": 0.05243732888431472,
"volume": 762.8153617100999,
"volume_molar": 11.48445370527134,
"formula_full": "Tl4 Fe4 C12 N4 O16",
"formula_reduced": "TlFeC3NO4",
"formula_anonymous": "ABCD3E4",
"energy": -287.27359962,
"energy_per_atom": -7.1818399905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.81359962,
"band_gap": 2.3987,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.008000Z",
"spacegroup": 198
},
{
"id": "mp-1225051",
"created_at": "2022-09-04T14:48:19.847231Z",
"structure_string": "Fe4 Mo12 Pd4 N4\n1.0\n6.778476 0.000000 0.000000\n0.000000 6.778476 0.000000\n0.000000 0.000000 6.778476\nFe Mo Pd N\n4 12 4 4\ndirect\n0.182899 0.817101 0.317101 Fe\n0.317101 0.182899 0.817101 Fe\n0.817101 0.317101 0.182899 Fe\n0.682899 0.682899 0.682899 Fe\n0.803902 0.958330 0.370096 Mo\n0.696098 0.041670 0.870096 Mo\n0.196098 0.458330 0.129904 Mo\n0.303902 0.541670 0.629904 Mo\n0.958330 0.370096 0.803902 Mo\n0.041670 0.870096 0.696098 Mo\n0.458330 0.129904 0.196098 Mo\n0.541670 0.629904 0.303902 Mo\n0.370096 0.803902 0.958330 Mo\n0.870096 0.696098 0.041670 Mo\n0.129904 0.196098 0.458330 Mo\n0.629904 0.303902 0.541670 Mo\n0.562122 0.437878 0.937878 Pd\n0.437878 0.937878 0.562122 Pd\n0.937878 0.562122 0.437878 Pd\n0.062122 0.062122 0.062122 Pd\n0.874359 0.125641 0.625641 N\n0.625641 0.874359 0.125641 N\n0.125641 0.625641 0.874359 N\n0.374359 0.374359 0.374359 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Mo",
"Pd",
"N"
],
"chemical_system": "Fe-Mo-N-Pd",
"density": 9.897299260207877,
"density_atomic": 0.07705752459190267,
"volume": 311.45563171285625,
"volume_molar": 7.815123561123084,
"formula_full": "Fe4 Mo12 Pd4 N4",
"formula_reduced": "FeMo3PdN",
"formula_anonymous": "ABCD3",
"energy": -223.81775341,
"energy_per_atom": -9.325739725416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.37375341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3975683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.189000Z",
"spacegroup": 198
},
{
"id": "mp-1101912",
"created_at": "2022-09-04T14:48:21.349123Z",
"structure_string": "Ba4 Si4 Pt4\n1.0\n6.716685 0.000000 0.000000\n0.000000 6.716685 0.000000\n0.000000 0.000000 6.716685\nBa Si Pt\n4 4 4\ndirect\n0.881907 0.881907 0.881907 Ba\n0.618093 0.118093 0.381907 Ba\n0.118093 0.381907 0.618093 Ba\n0.381907 0.618093 0.118093 Ba\n0.594802 0.594802 0.594802 Si\n0.905198 0.405198 0.094802 Si\n0.405198 0.094802 0.905198 Si\n0.094802 0.905198 0.405198 Si\n0.156056 0.156056 0.156056 Pt\n0.343944 0.843944 0.656056 Pt\n0.843944 0.656056 0.343944 Pt\n0.656056 0.343944 0.843944 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Pt"
],
"chemical_system": "Ba-Pt-Si",
"density": 7.902148700368788,
"density_atomic": 0.0396019255081677,
"volume": 303.01556921834674,
"volume_molar": 15.206686752536726,
"formula_full": "Ba4 Si4 Pt4",
"formula_reduced": "BaSiPt",
"formula_anonymous": "ABC",
"energy": -64.76366748999999,
"energy_per_atom": -5.396972290833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.04766749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.610000Z",
"spacegroup": 198
},
{
"id": "mp-17844",
"created_at": "2022-09-04T14:48:22.169464Z",
"structure_string": "Sn4 W4 O16\n1.0\n7.620549 0.000000 0.000000\n0.000000 7.620549 0.000000\n0.000000 0.000000 7.620549\nSn W O\n4 4 16\ndirect\n0.819879 0.819879 0.819879 Sn\n0.680121 0.180121 0.319879 Sn\n0.319879 0.680121 0.180121 Sn\n0.180121 0.319879 0.680121 Sn\n0.165477 0.165477 0.165477 W\n0.334523 0.834523 0.665477 W\n0.665477 0.334523 0.834523 W\n0.834523 0.665477 0.334523 W\n0.647938 0.232936 0.048471 O\n0.147938 0.267064 0.951529 O\n0.352062 0.732936 0.451529 O\n0.267064 0.951529 0.147938 O\n0.451529 0.352062 0.732936 O\n0.951529 0.147938 0.267064 O\n0.232936 0.048471 0.647938 O\n0.048471 0.647938 0.232936 O\n0.299517 0.299517 0.299517 O\n0.200483 0.700483 0.799517 O\n0.799517 0.200483 0.700483 O\n0.700483 0.799517 0.200483 O\n0.852062 0.767064 0.548471 O\n0.548471 0.852062 0.767064 O\n0.767064 0.548471 0.852062 O\n0.732936 0.451529 0.352062 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sn",
"W",
"O"
],
"chemical_system": "O-Sn-W",
"density": 5.501494577878859,
"density_atomic": 0.05423160552650606,
"volume": 442.54636695699224,
"volume_molar": 11.10448547767342,
"formula_full": "Sn4 W4 O16",
"formula_reduced": "SnWO4",
"formula_anonymous": "ABC4",
"energy": -193.62007638,
"energy_per_atom": -8.0675031825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.87607638,
"band_gap": 3.6063,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:37.160000Z",
"spacegroup": 198
},
{
"id": "mp-12436",
"created_at": "2022-09-04T14:48:22.569467Z",
"structure_string": "Rb8 Mn8 S12 O48\n1.0\n10.357462 0.000000 0.000000\n0.000000 10.357462 0.000000\n0.000000 0.000000 10.357462\nRb Mn S O\n8 8 12 48\ndirect\n0.799275 0.700725 0.299275 Rb\n0.700725 0.299275 0.799275 Rb\n0.299275 0.799275 0.700725 Rb\n0.200725 0.200725 0.200725 Rb\n0.433933 0.433933 0.433933 Rb\n0.933933 0.066067 0.566067 Rb\n0.066067 0.566067 0.933933 Rb\n0.566067 0.933933 0.066067 Rb\n0.914826 0.914826 0.914826 Mn\n0.585174 0.085174 0.414826 Mn\n0.085174 0.414826 0.585174 Mn\n0.414826 0.585174 0.085174 Mn\n0.654270 0.654270 0.654270 Mn\n0.154270 0.845730 0.345730 Mn\n0.845730 0.345730 0.154270 Mn\n0.345730 0.154270 0.845730 Mn\n0.626038 0.968018 0.731506 S\n0.126038 0.531982 0.268494 S\n0.373962 0.468018 0.768494 S\n0.531982 0.268494 0.126038 S\n0.768494 0.373962 0.468018 S\n0.268494 0.126038 0.531982 S\n0.968018 0.731506 0.626038 S\n0.731506 0.626038 0.968018 S\n0.468018 0.768494 0.373962 S\n0.031982 0.231506 0.873962 S\n0.231506 0.873962 0.031982 S\n0.873962 0.031982 0.231506 S\n0.651418 0.002639 0.594773 O\n0.151418 0.497361 0.405227 O\n0.348582 0.502639 0.905227 O\n0.497361 0.405227 0.151418 O\n0.905227 0.348582 0.502639 O\n0.405227 0.151418 0.497361 O\n0.002639 0.594773 0.651418 O\n0.594773 0.651418 0.002639 O\n0.502639 0.905227 0.348582 O\n0.997361 0.094773 0.848582 O\n0.094773 0.848582 0.997361 O\n0.848582 0.997361 0.094773 O\n0.582206 0.830849 0.741802 O\n0.082206 0.669151 0.258198 O\n0.417794 0.330849 0.758198 O\n0.669151 0.258198 0.082206 O\n0.758198 0.417794 0.330849 O\n0.258198 0.082206 0.669151 O\n0.711291 0.474929 0.552934 O\n0.830849 0.741802 0.582206 O\n0.330849 0.758198 0.417794 O\n0.169151 0.241802 0.917794 O\n0.241802 0.917794 0.169151 O\n0.917794 0.169151 0.241802 O\n0.525071 0.052934 0.788709 O\n0.025071 0.447066 0.211291 O\n0.474929 0.552934 0.711291 O\n0.447066 0.211291 0.025071 O\n0.752467 0.012137 0.306736 O\n0.306736 0.752467 0.012137 O\n0.012137 0.306736 0.752467 O\n0.487863 0.693264 0.252467 O\n0.806736 0.747533 0.987863 O\n0.987863 0.806736 0.747533 O\n0.193264 0.247533 0.512137 O\n0.693264 0.252467 0.487863 O\n0.512137 0.193264 0.247533 O\n0.252467 0.487863 0.693264 O\n0.247533 0.512137 0.193264 O\n0.747533 0.987863 0.806736 O\n0.974929 0.947066 0.288709 O\n0.288709 0.974929 0.947066 O\n0.947066 0.288709 0.974929 O\n0.552934 0.711291 0.474929 O\n0.788709 0.525071 0.052934 O\n0.052934 0.788709 0.525071 O\n0.211291 0.025071 0.447066 O\n0.741802 0.582206 0.830849 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"S",
"O"
],
"chemical_system": "Mn-O-Rb-S",
"density": 3.4014251621438643,
"density_atomic": 0.06839959755397747,
"volume": 1111.1176486093311,
"volume_molar": 8.804351159007382,
"formula_full": "Rb8 Mn8 S12 O48",
"formula_reduced": "Rb2Mn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -531.50774077,
"energy_per_atom": -6.9935229048684215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.18774077,
"band_gap": 4.4946,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.00022,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.028000Z",
"spacegroup": 198
},
{
"id": "mp-1213683",
"created_at": "2022-09-04T14:48:24.888374Z",
"structure_string": "Cs4 Cu4 Te4 S12\n1.0\n9.193531 0.000000 0.000000\n0.000000 9.193531 0.000000\n0.000000 0.000000 9.193531\nCs Cu Te S\n4 4 4 12\ndirect\n0.417611 0.417611 0.417611 Cs\n0.082389 0.582389 0.917611 Cs\n0.582389 0.917611 0.082389 Cs\n0.917611 0.082389 0.582389 Cs\n0.646569 0.646569 0.646569 Cu\n0.853431 0.353431 0.146569 Cu\n0.353431 0.146569 0.853431 Cu\n0.146569 0.853431 0.353431 Cu\n0.070942 0.070942 0.070942 Te\n0.429058 0.929058 0.570942 Te\n0.929058 0.570942 0.429058 Te\n0.570942 0.429058 0.929058 Te\n0.032179 0.362875 0.311366 S\n0.467821 0.637125 0.811366 S\n0.967821 0.862875 0.188634 S\n0.311366 0.032179 0.362875 S\n0.532179 0.137125 0.688634 S\n0.811366 0.467821 0.637125 S\n0.188634 0.967821 0.862875 S\n0.688634 0.532179 0.137125 S\n0.362875 0.311366 0.032179 S\n0.862875 0.188634 0.967821 S\n0.137125 0.688634 0.532179 S\n0.637125 0.811366 0.467821 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Cu",
"Te",
"S"
],
"chemical_system": "Cs-Cu-S-Te",
"density": 3.5922463298756875,
"density_atomic": 0.03088618064867573,
"volume": 777.0465462530091,
"volume_molar": 19.497848660864467,
"formula_full": "Cs4 Cu4 Te4 S12",
"formula_reduced": "CsCuTeS3",
"formula_anonymous": "ABCD3",
"energy": -99.43892385,
"energy_per_atom": -4.14328849375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.40292385,
"band_gap": 1.8105,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:34.971000Z",
"spacegroup": 198
}
]
}