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=148",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=146",
"results": [
{
"id": "mp-863292",
"created_at": "2022-09-04T14:40:06.223682Z",
"structure_string": "Na6 V2 P4 O18\n1.0\n6.470053 0.000000 0.000000\n0.000000 6.318572 0.000000\n0.000000 3.119849 9.255048\nNa V P O\n6 2 4 18\ndirect\n0.492352 0.223435 0.175049 Na\n0.992352 0.776565 0.824951 Na\n0.507648 0.776565 0.824951 Na\n0.007648 0.223435 0.175049 Na\n0.750000 0.731531 0.180246 Na\n0.250000 0.268469 0.819754 Na\n0.750000 0.212083 0.578151 V\n0.250000 0.787917 0.421849 V\n0.750000 0.756525 0.499759 P\n0.250000 0.243475 0.500241 P\n0.750000 0.260290 0.903002 P\n0.250000 0.739710 0.096998 P\n0.750000 0.879065 0.614551 O\n0.250000 0.120935 0.385449 O\n0.441561 0.185312 0.600717 O\n0.941561 0.814688 0.399283 O\n0.558439 0.814688 0.399283 O\n0.058439 0.185312 0.600717 O\n0.250000 0.722208 0.600116 O\n0.750000 0.277792 0.399884 O\n0.250000 0.496215 0.413370 O\n0.750000 0.503785 0.586630 O\n0.250000 0.890461 0.205054 O\n0.750000 0.109539 0.794946 O\n0.250000 0.903077 0.940275 O\n0.750000 0.096923 0.059725 O\n0.448673 0.599144 0.124662 O\n0.948673 0.400856 0.875338 O\n0.551327 0.400856 0.875338 O\n0.051327 0.599144 0.124662 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Na",
"V",
"P",
"O"
],
"chemical_system": "Na-O-P-V",
"density": 2.860192566724921,
"density_atomic": 0.07928952248279814,
"volume": 378.3602052403393,
"volume_molar": 7.595128046466043,
"formula_full": "Na6 V2 P4 O18",
"formula_reduced": "Na3VP2O9",
"formula_anonymous": "AB2C3D9",
"energy": -212.68011288,
"energy_per_atom": -7.0893370959999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.91411288,
"band_gap": 0.2014999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.245000Z",
"spacegroup": 11
},
{
"id": "mp-865170",
"created_at": "2022-09-04T14:40:06.228871Z",
"structure_string": "Ga1 Fe1 Rh2\n1.0\n0.000000 3.023358 3.023358\n3.023358 0.000000 3.023358\n3.023358 3.023358 0.000000\nGa Fe Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"Rh"
],
"chemical_system": "Fe-Ga-Rh",
"density": 9.95578153174702,
"density_atomic": 0.07237044928098421,
"volume": 55.2711782190224,
"volume_molar": 8.321270380149976,
"formula_full": "Ga1 Fe1 Rh2",
"formula_reduced": "GaFeRh2",
"formula_anonymous": "ABC2",
"energy": -27.94468045,
"energy_per_atom": -6.9861701125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.94468045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2513062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.819000Z",
"spacegroup": 225
},
{
"id": "mp-1223944",
"created_at": "2022-09-04T14:40:06.230420Z",
"structure_string": "Ho4 Al4 Fe4\n1.0\n-2.714999 -4.677786 0.000000\n-5.408430 -0.012453 0.000000\n0.000000 0.000000 -8.568815\nHo Al Fe\n4 4 4\ndirect\n0.332972 0.332967 0.564683 Ho\n0.662853 0.662839 0.449034 Ho\n0.662853 0.662839 0.050966 Ho\n0.332972 0.332967 0.935317 Ho\n0.836219 0.836220 0.750000 Al\n0.162571 0.674134 0.250000 Al\n0.674116 0.162597 0.250000 Al\n0.163879 0.163898 0.250000 Al\n0.006900 0.006929 0.512528 Fe\n0.006900 0.006929 0.987472 Fe\n0.832096 0.325615 0.750000 Fe\n0.325670 0.832066 0.750000 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Ho",
"density": 7.601218534287964,
"density_atomic": 0.05542806148998623,
"volume": 216.49683711504053,
"volume_molar": 10.864786893346388,
"formula_full": "Ho4 Al4 Fe4",
"formula_reduced": "HoAlFe",
"formula_anonymous": "ABC",
"energy": -70.80566664,
"energy_per_atom": -5.90047222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.80566664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.43445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.813000Z",
"spacegroup": 38
},
{
"id": "mp-1224830",
"created_at": "2022-09-04T14:40:06.234620Z",
"structure_string": "Ga2 Ge2 Te4\n1.0\n2.110875 -3.656143 0.000000\n2.110875 3.656143 0.000000\n0.000000 0.000000 17.268084\nGa Ge Te\n2 2 4\ndirect\n0.333333 0.666667 0.326997 Ga\n0.666667 0.333333 0.673003 Ga\n0.666667 0.333333 0.825339 Ge\n0.333333 0.666667 0.174661 Ge\n0.333333 0.666667 0.901335 Te\n0.666667 0.333333 0.098665 Te\n0.666667 0.333333 0.399970 Te\n0.333333 0.666667 0.600030 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"Ge",
"Te"
],
"chemical_system": "Ga-Ge-Te",
"density": 4.953648810257807,
"density_atomic": 0.03001443335651275,
"volume": 266.5384318596207,
"volume_molar": 20.064149432603806,
"formula_full": "Ga2 Ge2 Te4",
"formula_reduced": "GaGeTe2",
"formula_anonymous": "ABC2",
"energy": -30.26141141,
"energy_per_atom": -3.78267642625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.57341141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.872000Z",
"spacegroup": 164
},
{
"id": "mp-1337287",
"created_at": "2022-09-04T14:40:06.237594Z",
"structure_string": "V4 Cr4 O12\n1.0\n-5.109285 0.000000 0.000000\n2.551284 4.883405 0.000000\n-0.021653 -2.675483 -8.446140\nV Cr O\n4 4 12\ndirect\n0.722970 0.876229 0.571962 V\n0.224822 0.370173 0.076645 V\n0.025490 0.376952 0.676249 V\n0.276751 0.129364 0.424869 V\n0.522124 0.871368 0.172920 Cr\n0.975481 0.628637 0.324842 Cr\n0.477216 0.126208 0.826392 Cr\n0.774792 0.623634 0.925553 Cr\n0.777373 0.526501 0.724981 O\n0.276277 0.023274 0.223236 O\n0.819113 0.874228 0.372851 O\n0.679160 0.625074 0.125588 O\n0.224403 0.775734 0.973242 O\n0.722717 0.280442 0.472060 O\n0.275137 0.722080 0.526169 O\n0.774540 0.221666 0.026135 O\n0.326331 0.374692 0.876899 O\n0.179125 0.126440 0.626197 O\n0.723324 0.972156 0.776050 O\n0.222855 0.475149 0.277161 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 4.757296302084004,
"density_atomic": 0.09490494626880393,
"volume": 210.7371721527877,
"volume_molar": 6.345444570342198,
"formula_full": "V4 Cr4 O12",
"formula_reduced": "VCrO3",
"formula_anonymous": "ABC3",
"energy": -157.8602239,
"energy_per_atom": -7.893011195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.8202239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.467000Z",
"spacegroup": 1
},
{
"id": "mp-1239229",
"created_at": "2022-09-04T14:40:06.294618Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n11.397088 0.000000 0.000000\n0.000000 3.421890 0.000000\n0.000000 0.000000 12.021108\nTa Cr Cu S\n2 6 4 16\ndirect\n0.147015 0.250000 0.710448 Ta\n0.647015 0.250000 0.789552 Ta\n0.112392 0.250000 0.079912 Cr\n0.885972 0.750000 0.933341 Cr\n0.385972 0.750000 0.566659 Cr\n0.612392 0.250000 0.420088 Cr\n0.853634 0.750000 0.295276 Cr\n0.353634 0.750000 0.204724 Cr\n0.119329 0.750000 0.411501 Cu\n0.869543 0.250000 0.556108 Cu\n0.369543 0.250000 0.943892 Cu\n0.619329 0.750000 0.088499 Cu\n0.032622 0.750000 0.613442 S\n0.971497 0.250000 0.385098 S\n0.471497 0.250000 0.114902 S\n0.532622 0.750000 0.886558 S\n0.028229 0.250000 0.880227 S\n0.970224 0.750000 0.118376 S\n0.470224 0.750000 0.381624 S\n0.528229 0.250000 0.619773 S\n0.215521 0.250000 0.250668 S\n0.793963 0.750000 0.743376 S\n0.293963 0.750000 0.756624 S\n0.715521 0.250000 0.249332 S\n0.248448 0.750000 0.031364 S\n0.751611 0.250000 0.978303 S\n0.251611 0.250000 0.521697 S\n0.748448 0.750000 0.468636 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ta",
"density": 5.104317416278666,
"density_atomic": 0.059724646262018594,
"volume": 468.81818064122,
"volume_molar": 10.083175266673335,
"formula_full": "Ta2 Cr6 Cu4 S16",
"formula_reduced": "TaCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -186.23258014,
"energy_per_atom": -6.651163576428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.18458014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.6210758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.672000Z",
"spacegroup": 26
},
{
"id": "mp-850400",
"created_at": "2022-09-04T14:40:06.249992Z",
"structure_string": "Na12 Ni8 O16\n1.0\n5.551736 0.000000 0.000000\n0.000000 8.607441 0.000000\n0.000000 0.000000 10.068513\nNa Ni O\n12 8 16\ndirect\n0.054257 0.149227 0.096952 Na\n0.054257 0.149227 0.403048 Na\n0.151965 0.825346 0.250000 Na\n0.348035 0.325346 0.750000 Na\n0.445743 0.649227 0.903048 Na\n0.445743 0.649227 0.596952 Na\n0.554257 0.350773 0.096952 Na\n0.554257 0.350773 0.403048 Na\n0.651965 0.674654 0.250000 Na\n0.848035 0.174654 0.750000 Na\n0.945743 0.850773 0.596952 Na\n0.945743 0.850773 0.903048 Na\n0.059100 0.486734 0.122518 Ni\n0.059100 0.486734 0.377482 Ni\n0.440900 0.986734 0.877482 Ni\n0.440900 0.986734 0.622518 Ni\n0.559100 0.013266 0.122518 Ni\n0.559100 0.013266 0.377482 Ni\n0.940900 0.513266 0.622518 Ni\n0.940900 0.513266 0.877482 Ni\n0.109568 0.641342 0.750000 O\n0.190711 0.396274 0.533194 O\n0.190711 0.396274 0.966806 O\n0.221092 0.064900 0.750000 O\n0.278908 0.564900 0.250000 O\n0.309289 0.896274 0.033194 O\n0.309289 0.896274 0.466806 O\n0.390432 0.141342 0.250000 O\n0.609568 0.858658 0.750000 O\n0.690711 0.103726 0.533194 O\n0.690711 0.103726 0.966806 O\n0.721092 0.435100 0.750000 O\n0.778908 0.935100 0.250000 O\n0.809289 0.603726 0.033194 O\n0.809289 0.603726 0.466806 O\n0.890432 0.358658 0.250000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 3.456168605711719,
"density_atomic": 0.07482286009898093,
"volume": 481.1363793415098,
"volume_molar": 8.04853055875369,
"formula_full": "Na12 Ni8 O16",
"formula_reduced": "Na3(NiO2)2",
"formula_anonymous": "A2B3C4",
"energy": -186.7351895,
"energy_per_atom": -5.187088597222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.4151895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.835000Z",
"spacegroup": 62
},
{
"id": "mp-9545",
"created_at": "2022-09-04T14:40:06.253430Z",
"structure_string": "Tm8 C12\n1.0\n-4.045159 4.045159 4.045159\n4.045159 -4.045159 4.045159\n4.045159 4.045159 -4.045159\nTm C\n8 12\ndirect\n0.600636 0.600636 0.600636 Tm\n0.500000 0.000000 0.399364 Tm\n0.000000 0.399364 0.500000 Tm\n0.399364 0.500000 0.000000 Tm\n0.000000 0.899364 0.500000 Tm\n0.899364 0.500000 0.000000 Tm\n0.500000 0.000000 0.899364 Tm\n0.100636 0.100636 0.100636 Tm\n0.791980 0.041980 0.750000 C\n0.958020 0.208020 0.750000 C\n0.250000 0.541980 0.291980 C\n0.291980 0.250000 0.541980 C\n0.750000 0.958020 0.208020 C\n0.208020 0.750000 0.958020 C\n0.708020 0.458020 0.250000 C\n0.458020 0.250000 0.708020 C\n0.541980 0.291980 0.250000 C\n0.250000 0.708020 0.458020 C\n0.750000 0.791980 0.041980 C\n0.041980 0.750000 0.791980 C\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Tm",
"C"
],
"chemical_system": "C-Tm",
"density": 9.379903627580342,
"density_atomic": 0.07553760553748919,
"volume": 264.76878447085585,
"volume_molar": 7.972374444687982,
"formula_full": "Tm8 C12",
"formula_reduced": "Tm2C3",
"formula_anonymous": "A2B3",
"energy": -152.03572509,
"energy_per_atom": -7.6017862545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.03572509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0193602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.288000Z",
"spacegroup": 220
},
{
"id": "mp-1100712",
"created_at": "2022-09-04T14:40:06.262711Z",
"structure_string": "Mg18 Si10\n1.0\n12.456919 -3.590377 0.000000\n12.456919 3.590377 0.000000\n11.422088 0.000000 6.132010\nMg Si\n18 10\ndirect\n0.617829 0.141348 0.906930 Mg\n0.248036 0.500000 0.751964 Mg\n0.141348 0.906930 0.617829 Mg\n0.500000 0.751964 0.248036 Mg\n0.906930 0.617829 0.141348 Mg\n0.751964 0.248036 0.500000 Mg\n0.074770 0.444159 0.642860 Mg\n0.743919 0.256081 0.000000 Mg\n0.444159 0.642860 0.074770 Mg\n0.256081 0.000000 0.743919 Mg\n0.642860 0.074770 0.444159 Mg\n0.000000 0.743919 0.256081 Mg\n0.858652 0.382171 0.093070 Mg\n0.925230 0.357140 0.555841 Mg\n0.382171 0.093070 0.858652 Mg\n0.357140 0.555841 0.925230 Mg\n0.093070 0.858652 0.382171 Mg\n0.555841 0.925230 0.357140 Mg\n0.330594 0.330594 0.330594 Si\n0.442204 0.442204 0.442204 Si\n0.167726 0.167726 0.167726 Si\n0.235599 0.235599 0.235599 Si\n0.055815 0.055815 0.055815 Si\n0.557796 0.557796 0.557796 Si\n0.669406 0.669406 0.669406 Si\n0.944185 0.944185 0.944185 Si\n0.832274 0.832274 0.832274 Si\n0.764401 0.764401 0.764401 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.174696357001833,
"density_atomic": 0.051047501151424694,
"volume": 548.5087294859396,
"volume_molar": 11.797131346618183,
"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
"formula_anonymous": "A5B9",
"energy": -85.20086051000001,
"energy_per_atom": -3.042887875357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.91086051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.372000Z",
"spacegroup": 155
},
{
"id": "mp-1206483",
"created_at": "2022-09-04T14:40:06.298068Z",
"structure_string": "Eu2 O6\n1.0\n3.558264 -6.163095 0.000000\n3.558264 6.163095 0.000000\n0.000000 0.000000 3.537250\nEu O\n2 6\ndirect\n0.333333 0.666667 0.250000 Eu\n0.666667 0.333333 0.750000 Eu\n0.484094 0.034431 0.250000 O\n0.515906 0.965569 0.750000 O\n0.965569 0.449663 0.250000 O\n0.034431 0.550337 0.750000 O\n0.550337 0.515906 0.250000 O\n0.449663 0.484094 0.750000 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Eu",
"O"
],
"chemical_system": "Eu-O",
"density": 4.280497222159486,
"density_atomic": 0.051565259441117686,
"volume": 155.14321244005745,
"volume_molar": 11.678678290907614,
"formula_full": "Eu2 O6",
"formula_reduced": "EuO3",
"formula_anonymous": "AB3",
"energy": -63.89678606,
"energy_per_atom": -7.9870982575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.77478606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.2320677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.697000Z",
"spacegroup": 176
},
{
"id": "mp-1216098",
"created_at": "2022-09-04T14:40:06.300848Z",
"structure_string": "Y4 Mg1 S7\n1.0\n1.905420 6.308561 0.000000\n-1.905420 6.308561 0.000000\n0.000000 2.955701 11.112922\nY Mg S\n4 1 7\ndirect\n0.692432 0.692432 0.204331 Y\n0.306747 0.306747 0.801689 Y\n0.999793 0.999793 0.005272 Y\n0.113597 0.113597 0.567938 Y\n0.885639 0.885639 0.421610 Mg\n0.743702 0.743702 0.640483 S\n0.267136 0.267136 0.352857 S\n0.338880 0.338880 0.050703 S\n0.659839 0.659839 0.948464 S\n0.035264 0.035264 0.223973 S\n0.962319 0.962319 0.784874 S\n0.494650 0.494650 0.497806 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Mg",
"S"
],
"chemical_system": "Mg-S-Y",
"density": 3.7564908642924153,
"density_atomic": 0.044916091519867765,
"volume": 267.1648309980852,
"volume_molar": 13.407535153267336,
"formula_full": "Y4 Mg1 S7",
"formula_reduced": "Y4MgS7",
"formula_anonymous": "AB4C7",
"energy": -83.2759417,
"energy_per_atom": -6.939661808333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.7549417,
"band_gap": 1.064,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.315000Z",
"spacegroup": 8
},
{
"id": "mp-16167",
"created_at": "2022-09-04T14:40:06.269227Z",
"structure_string": "Na16 Sn16 Se40\n1.0\n11.870595 0.000000 0.000000\n0.000000 12.709770 0.000000\n0.000000 0.000000 14.308674\nNa Sn Se\n16 16 40\ndirect\n0.750163 0.754368 0.287195 Na\n0.250163 0.245632 0.212805 Na\n0.749837 0.254368 0.712805 Na\n0.249837 0.745632 0.787195 Na\n0.249837 0.245632 0.712805 Na\n0.749837 0.754368 0.787195 Na\n0.250163 0.745632 0.287195 Na\n0.750163 0.254368 0.212805 Na\n0.005336 0.501201 0.238590 Na\n0.505336 0.498799 0.261410 Na\n0.494664 0.001201 0.761410 Na\n0.994664 0.998799 0.738590 Na\n0.994664 0.498799 0.761410 Na\n0.494664 0.501201 0.738590 Na\n0.505336 0.998799 0.238590 Na\n0.005336 0.001201 0.261410 Na\n0.556373 0.718870 0.054373 Sn\n0.765261 0.468198 0.472063 Sn\n0.265261 0.531802 0.027937 Sn\n0.734739 0.968198 0.527937 Sn\n0.234739 0.031802 0.972063 Sn\n0.234739 0.531802 0.527937 Sn\n0.734739 0.468198 0.972063 Sn\n0.265261 0.031802 0.472063 Sn\n0.765261 0.968198 0.027937 Sn\n0.556373 0.218870 0.445627 Sn\n0.056373 0.781130 0.054373 Sn\n0.943627 0.718870 0.554373 Sn\n0.443627 0.281130 0.945627 Sn\n0.443627 0.781130 0.554373 Sn\n0.943627 0.218870 0.945627 Sn\n0.056373 0.281130 0.445627 Sn\n0.070728 0.620658 0.435468 Se\n0.002164 0.251924 0.279376 Se\n0.502164 0.748076 0.220624 Se\n0.497836 0.751924 0.720624 Se\n0.997836 0.248076 0.779376 Se\n0.997836 0.748076 0.720624 Se\n0.497836 0.251924 0.779376 Se\n0.502164 0.248076 0.279376 Se\n0.002164 0.751924 0.220624 Se\n0.759210 0.999039 0.200395 Se\n0.259210 0.000961 0.299605 Se\n0.740790 0.499039 0.799605 Se\n0.240790 0.500961 0.700395 Se\n0.240790 0.000961 0.799605 Se\n0.740790 0.999039 0.700395 Se\n0.259210 0.500961 0.200395 Se\n0.757040 0.637890 0.069834 Se\n0.257040 0.362110 0.430166 Se\n0.742960 0.137890 0.930166 Se\n0.242960 0.862110 0.569834 Se\n0.242960 0.362110 0.930166 Se\n0.742960 0.637890 0.569834 Se\n0.257040 0.862110 0.069834 Se\n0.757040 0.137890 0.430166 Se\n0.906207 0.878823 0.445853 Se\n0.406207 0.121177 0.054147 Se\n0.593793 0.378823 0.554147 Se\n0.093793 0.621177 0.945853 Se\n0.570728 0.379342 0.064532 Se\n0.593793 0.878823 0.945853 Se\n0.406207 0.621177 0.445853 Se\n0.906207 0.378823 0.054147 Se\n0.570728 0.879342 0.435468 Se\n0.070728 0.120658 0.064532 Se\n0.929272 0.379342 0.564532 Se\n0.429272 0.620658 0.935468 Se\n0.429272 0.120658 0.564532 Se\n0.929272 0.879342 0.935468 Se\n0.759210 0.499039 0.299605 Se\n0.093793 0.121177 0.554147 Se\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Na",
"Sn",
"Se"
],
"chemical_system": "Na-Se-Sn",
"density": 4.173371114525083,
"density_atomic": 0.03335208030617816,
"volume": 2158.785878992462,
"volume_molar": 18.05626726943463,
"formula_full": "Na16 Sn16 Se40",
"formula_reduced": "Na2Sn2Se5",
"formula_anonymous": "A2B2C5",
"energy": -288.69726686,
"energy_per_atom": -4.009684261944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.81726686,
"band_gap": 1.0177999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.956000Z",
"spacegroup": 61
}
]
}