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=-band_gap&page=12138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12136",
"results": [
{
"id": "mp-1191182",
"created_at": "2022-09-04T14:42:15.254339Z",
"structure_string": "Ba4 B4 Pd16\n1.0\n6.257806 0.000000 0.000000\n0.000000 5.707803 0.000000\n0.000000 0.000000 12.148176\nBa B Pd\n4 4 16\ndirect\n0.185471 0.250000 0.335771 Ba\n0.685471 0.250000 0.164229 Ba\n0.814529 0.750000 0.664229 Ba\n0.314529 0.750000 0.835771 Ba\n0.099233 0.250000 0.948495 B\n0.599233 0.250000 0.551505 B\n0.900767 0.750000 0.051505 B\n0.400767 0.750000 0.448495 B\n0.110539 0.250000 0.768221 Pd\n0.610539 0.250000 0.731779 Pd\n0.889461 0.750000 0.231779 Pd\n0.389461 0.750000 0.268221 Pd\n0.436493 0.250000 0.940942 Pd\n0.936493 0.250000 0.559058 Pd\n0.563507 0.750000 0.059058 Pd\n0.063507 0.750000 0.440942 Pd\n0.334707 0.005986 0.581596 Pd\n0.834707 0.494014 0.918404 Pd\n0.665293 0.505986 0.418404 Pd\n0.165293 0.994014 0.081596 Pd\n0.665293 0.994014 0.418404 Pd\n0.165293 0.505986 0.081596 Pd\n0.334707 0.494014 0.581596 Pd\n0.834707 0.005986 0.918404 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"B",
"Pd"
],
"chemical_system": "B-Ba-Pd",
"density": 8.78377313179486,
"density_atomic": 0.05531069247237431,
"volume": 433.91248467892774,
"volume_molar": 10.887841917741028,
"formula_full": "Ba4 B4 Pd16",
"formula_reduced": "BaBPd4",
"formula_anonymous": "ABC4",
"energy": -128.90239335,
"energy_per_atom": -5.37093305625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.90239335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0560439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.847000Z",
"spacegroup": 62
},
{
"id": "mp-18036",
"created_at": "2022-09-04T14:42:15.260777Z",
"structure_string": "Th4 Ni8 P8\n1.0\n3.938509 0.000000 0.000000\n0.000000 8.236959 0.000000\n0.000000 0.000000 9.802726\nTh Ni P\n4 8 8\ndirect\n0.250000 0.259900 0.669583 Th\n0.750000 0.740100 0.330417 Th\n0.250000 0.759900 0.830417 Th\n0.750000 0.240100 0.169583 Th\n0.750000 0.082614 0.451511 Ni\n0.250000 0.917386 0.548489 Ni\n0.750000 0.582614 0.048489 Ni\n0.250000 0.417386 0.951511 Ni\n0.250000 0.952319 0.123602 Ni\n0.750000 0.047681 0.876398 Ni\n0.250000 0.452319 0.376398 Ni\n0.750000 0.547681 0.623602 Ni\n0.250000 0.143333 0.950878 P\n0.750000 0.856667 0.049122 P\n0.250000 0.643333 0.549122 P\n0.750000 0.356667 0.450878 P\n0.250000 0.530921 0.161065 P\n0.750000 0.469079 0.838935 P\n0.250000 0.030921 0.338935 P\n0.750000 0.969079 0.661065 P\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Th",
"Ni",
"P"
],
"chemical_system": "Ni-P-Th",
"density": 8.592085937980103,
"density_atomic": 0.06289040413370821,
"volume": 318.01353919556595,
"volume_molar": 9.575611483107377,
"formula_full": "Th4 Ni8 P8",
"formula_reduced": "Th(NiP)2",
"formula_anonymous": "AB2C2",
"energy": -140.17115542,
"energy_per_atom": -7.0085577709999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.17115542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.722000Z",
"spacegroup": 62
},
{
"id": "mp-1186412",
"created_at": "2022-09-04T14:42:15.267238Z",
"structure_string": "Pa1 Tc2 Ge1\n1.0\n0.000000 3.267442 3.267442\n3.267442 0.000000 3.267442\n3.267442 3.267442 0.000000\nPa Tc Ge\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Pa\n0.000000 0.000000 0.000000 Tc\n0.499999 0.499999 0.499999 Tc\n0.250000 0.250000 0.250000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pa",
"Tc",
"Ge"
],
"chemical_system": "Ge-Pa-Tc",
"density": 11.892792078068416,
"density_atomic": 0.057333220045195116,
"volume": 69.76757971812583,
"volume_molar": 10.503754638676872,
"formula_full": "Pa1 Tc2 Ge1",
"formula_reduced": "PaTc2Ge",
"formula_anonymous": "ABC2",
"energy": -35.89422136,
"energy_per_atom": -8.97355534,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.89422136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.051000Z",
"spacegroup": 225
},
{
"id": "mp-818426",
"created_at": "2022-09-04T14:42:20.500136Z",
"structure_string": "Be4 Co2 N4 O12 F16\n1.0\n12.549003 0.000000 0.000000\n0.000000 6.075570 0.000000\n0.000000 1.231160 8.340551\nBe Co N O F\n4 2 4 12 16\ndirect\n0.113472 0.217462 0.420881 Be\n0.613472 0.782538 0.079119 Be\n0.886528 0.782538 0.579119 Be\n0.386528 0.217462 0.920881 Be\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.829829 0.463748 0.374545 N\n0.329829 0.536252 0.125455 N\n0.170171 0.536252 0.625455 N\n0.670171 0.463748 0.874545 N\n0.593735 0.103545 0.627669 O\n0.093735 0.896455 0.872331 O\n0.406265 0.896455 0.372331 O\n0.906265 0.103545 0.127669 O\n0.589624 0.151330 0.361623 O\n0.089624 0.848670 0.138377 O\n0.410376 0.848670 0.638377 O\n0.910376 0.151330 0.861623 O\n0.457843 0.279111 0.498280 O\n0.957843 0.720889 0.001720 O\n0.542157 0.720889 0.501720 O\n0.042157 0.279111 0.998280 O\n0.294287 0.512462 0.275412 F\n0.794287 0.487538 0.224588 F\n0.705713 0.487538 0.724588 F\n0.205713 0.512462 0.775412 F\n0.164975 0.009783 0.426596 F\n0.664975 0.990217 0.073404 F\n0.835025 0.990217 0.573404 F\n0.335025 0.009783 0.926596 F\n0.050389 0.374524 0.323055 F\n0.550389 0.625476 0.176945 F\n0.949611 0.625476 0.676945 F\n0.449611 0.374524 0.823055 F\n0.137279 0.303425 0.611693 F\n0.637279 0.696575 0.888307 F\n0.862721 0.696575 0.388307 F\n0.362721 0.303425 0.111693 F\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Be",
"Co",
"N",
"O",
"F"
],
"chemical_system": "Be-Co-F-N-O",
"density": 1.8433462770494287,
"density_atomic": 0.059757525053365505,
"volume": 635.9031764796937,
"volume_molar": 10.077627469715361,
"formula_full": "Be4 Co2 N4 O12 F16",
"formula_reduced": "Be2CoN2(O3F4)2",
"formula_anonymous": "AB2C2D6E8",
"energy": -185.86124172,
"energy_per_atom": -4.891085308421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.94924172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0032828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.393000Z",
"spacegroup": 14
},
{
"id": "mp-1105735",
"created_at": "2022-09-04T14:42:20.525943Z",
"structure_string": "Mn2 As2 N2 O10\n1.0\n0.000000 0.000000 4.801929\n5.444338 0.000000 0.000000\n0.000000 9.838855 0.000000\nMn As N O\n2 2 2 10\ndirect\n0.910404 0.000000 0.016196 Mn\n0.410404 0.500000 0.983804 Mn\n0.480242 0.000000 0.804870 As\n0.980242 0.500000 0.195130 As\n0.194535 0.000000 0.468506 N\n0.694535 0.500000 0.531494 N\n0.124974 0.000000 0.844317 O\n0.624974 0.500000 0.155683 O\n0.424303 0.000000 0.502760 O\n0.924303 0.500000 0.497240 O\n0.142433 0.272640 0.079905 O\n0.142433 0.727360 0.079905 O\n0.642433 0.227360 0.920095 O\n0.642433 0.772640 0.920095 O\n0.741674 0.000000 0.176371 O\n0.241674 0.500000 0.823629 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mn",
"As",
"N",
"O"
],
"chemical_system": "As-Mn-N-O",
"density": 2.890391741413807,
"density_atomic": 0.06220346944016487,
"volume": 257.22037924895517,
"volume_molar": 9.681358313611193,
"formula_full": "Mn2 As2 N2 O10",
"formula_reduced": "MnAsNO5",
"formula_anonymous": "ABCD5",
"energy": -109.79639843,
"energy_per_atom": -6.862274901875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.59039843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.361212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.074000Z",
"spacegroup": 31
},
{
"id": "mp-21065",
"created_at": "2022-09-04T14:42:20.533375Z",
"structure_string": "Si4 P8\n1.0\n5.742173 0.000000 0.000000\n0.000000 5.742173 0.000000\n0.000000 0.000000 5.742173\nSi P\n4 8\ndirect\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.108842 0.891158 0.391158 P\n0.891158 0.391158 0.108842 P\n0.391158 0.108842 0.891158 P\n0.608842 0.608842 0.608842 P\n0.891158 0.108842 0.608842 P\n0.108842 0.608842 0.891158 P\n0.608842 0.891158 0.108842 P\n0.391158 0.391158 0.391158 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"P"
],
"chemical_system": "P-Si",
"density": 3.1585089206628645,
"density_atomic": 0.06338002815007308,
"volume": 189.33409072627813,
"volume_molar": 9.501637875168814,
"formula_full": "Si4 P8",
"formula_reduced": "SiP2",
"formula_anonymous": "AB2",
"energy": -66.32365858,
"energy_per_atom": -5.526971548333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.32365858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001606,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.738000Z",
"spacegroup": 205
},
{
"id": "mp-770710",
"created_at": "2022-09-04T14:42:20.550534Z",
"structure_string": "Li3 Mn7 O16\n1.0\n9.614208 -2.915093 0.000000\n9.614208 2.915093 0.000000\n8.730332 0.000000 4.971123\nLi Mn O\n3 7 16\ndirect\n0.311049 0.311049 0.311049 Li\n0.189229 0.189229 0.189229 Li\n0.810331 0.810331 0.810331 Li\n0.255065 0.744920 0.744920 Mn\n0.001008 0.001008 0.001008 Mn\n0.744920 0.255065 0.744920 Mn\n0.254033 0.746939 0.254033 Mn\n0.744920 0.744920 0.255065 Mn\n0.746939 0.254033 0.254033 Mn\n0.254033 0.254033 0.746939 Mn\n0.390978 0.390978 0.865151 O\n0.390978 0.865151 0.390978 O\n0.880327 0.880327 0.880327 O\n0.381733 0.381733 0.381733 O\n0.103408 0.661166 0.103408 O\n0.661166 0.103408 0.103408 O\n0.103408 0.103408 0.661166 O\n0.135639 0.608580 0.608580 O\n0.335438 0.899120 0.899120 O\n0.899120 0.899120 0.335438 O\n0.865151 0.390978 0.390978 O\n0.899120 0.335438 0.899120 O\n0.120029 0.120029 0.120029 O\n0.617316 0.617316 0.617316 O\n0.608580 0.135639 0.608580 O\n0.608580 0.608580 0.135639 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9413911328017286,
"density_atomic": 0.09330886678372194,
"volume": 278.6444728802107,
"volume_molar": 6.45398552954089,
"formula_full": "Li3 Mn7 O16",
"formula_reduced": "Li3Mn7O16",
"formula_anonymous": "A3B7C16",
"energy": -198.08091146,
"energy_per_atom": -7.618496594615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.41291146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.930000Z",
"spacegroup": 160
},
{
"id": "mp-570621",
"created_at": "2022-09-04T14:42:20.566535Z",
"structure_string": "V8 Ga32 Cu12\n1.0\n-5.916924 5.916924 5.916924\n5.916924 -5.916924 5.916924\n5.916924 5.916924 -5.916924\nV Ga Cu\n8 32 12\ndirect\n0.024213 0.024213 0.024213 V\n0.975787 0.500000 0.000000 V\n0.000000 0.475787 0.500000 V\n0.524213 0.524213 0.524213 V\n0.000000 0.975787 0.500000 V\n0.500000 0.000000 0.475787 V\n0.475787 0.500000 0.000000 V\n0.500000 0.000000 0.975787 V\n0.509777 0.263974 0.006135 Ga\n0.726600 0.500000 0.000000 Ga\n0.490223 0.254197 0.496358 Ga\n0.506135 0.763974 0.009777 Ga\n0.993865 0.003642 0.257839 Ga\n0.003642 0.257839 0.993865 Ga\n0.245803 0.736026 0.242161 Ga\n0.000000 0.726600 0.500000 Ga\n0.745803 0.742161 0.236026 Ga\n0.503642 0.493865 0.757839 Ga\n0.763974 0.009777 0.506135 Ga\n0.500000 0.000000 0.226600 Ga\n0.009777 0.506135 0.763974 Ga\n0.736026 0.242161 0.245803 Ga\n0.226600 0.500000 0.000000 Ga\n0.263974 0.006135 0.509777 Ga\n0.500000 0.000000 0.726600 Ga\n0.754197 0.990223 0.996358 Ga\n0.996358 0.754197 0.990223 Ga\n0.496358 0.490223 0.254197 Ga\n0.254197 0.496358 0.490223 Ga\n0.757839 0.503642 0.493865 Ga\n0.773399 0.773399 0.773400 Ga\n0.242161 0.245803 0.736026 Ga\n0.006135 0.509777 0.263974 Ga\n0.742161 0.236026 0.745803 Ga\n0.273399 0.273399 0.273400 Ga\n0.000000 0.226600 0.500000 Ga\n0.990223 0.996358 0.754197 Ga\n0.257839 0.993865 0.003642 Ga\n0.493865 0.757839 0.503642 Ga\n0.236026 0.745803 0.742161 Ga\n0.745237 0.750000 0.495237 Cu\n0.750000 0.254763 0.504763 Cu\n0.754763 0.250000 0.004763 Cu\n0.750000 0.495237 0.745237 Cu\n0.004763 0.754763 0.250000 Cu\n0.495237 0.745237 0.750000 Cu\n0.250000 0.004763 0.754763 Cu\n0.250000 0.245237 0.995237 Cu\n0.245237 0.995237 0.250000 Cu\n0.254763 0.504763 0.750000 Cu\n0.995237 0.250000 0.245237 Cu\n0.504763 0.750000 0.254763 Cu\n",
"nsites": 52,
"nelements": 3,
"elements": [
"V",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-V",
"density": 6.816098491209726,
"density_atomic": 0.06275601805347006,
"volume": 828.6057913313493,
"volume_molar": 9.596116749901103,
"formula_full": "V8 Ga32 Cu12",
"formula_reduced": "V2Ga8Cu3",
"formula_anonymous": "A2B3C8",
"energy": -229.31055525,
"energy_per_atom": -4.4098183701923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.31055525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.539000Z",
"spacegroup": 220
},
{
"id": "mp-22227",
"created_at": "2022-09-04T14:42:20.529168Z",
"structure_string": "Zr4 Mn4 Si4\n1.0\n3.702111 0.000000 0.000000\n0.000000 6.594071 0.000000\n0.000000 0.000000 7.647708\nZr Mn Si\n4 4 4\ndirect\n0.250000 0.526203 0.680114 Zr\n0.250000 0.026203 0.819886 Zr\n0.750000 0.973797 0.180114 Zr\n0.750000 0.473797 0.319886 Zr\n0.750000 0.361089 0.935178 Mn\n0.250000 0.138911 0.435178 Mn\n0.750000 0.861089 0.564822 Mn\n0.250000 0.638911 0.064822 Mn\n0.250000 0.273710 0.121338 Si\n0.250000 0.773710 0.378662 Si\n0.750000 0.726290 0.878662 Si\n0.750000 0.226290 0.621338 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Zr",
"density": 6.1992821663206525,
"density_atomic": 0.0642757115965832,
"volume": 186.69571603214897,
"volume_molar": 9.369232343621583,
"formula_full": "Zr4 Mn4 Si4",
"formula_reduced": "ZrMnSi",
"formula_anonymous": "ABC",
"energy": -100.58987767,
"energy_per_atom": -8.382489805833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.87387766999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.4704122,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.163000Z",
"spacegroup": 62
},
{
"id": "mp-1104392",
"created_at": "2022-09-04T14:42:20.531233Z",
"structure_string": "Eu2 Ga4 Se8\n1.0\n3.184965 -5.485873 0.000000\n3.184965 5.485873 0.000000\n0.000000 0.000000 11.079658\nEu Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Eu\n0.500000 0.500000 0.250000 Eu\n0.762356 0.239494 0.500000 Ga\n0.237644 0.760506 0.500000 Ga\n0.760506 0.237644 0.000000 Ga\n0.239494 0.762356 0.000000 Ga\n0.348719 0.189161 0.500000 Se\n0.651281 0.810839 0.500000 Se\n0.810839 0.651281 0.000000 Se\n0.189161 0.348719 0.000000 Se\n0.500000 0.000000 0.830524 Se\n0.000000 0.500000 0.669476 Se\n0.500000 0.000000 0.169476 Se\n0.000000 0.500000 0.330524 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"Se"
],
"chemical_system": "Eu-Ga-Se",
"density": 5.208826027024867,
"density_atomic": 0.03615940465698619,
"volume": 387.1745160852676,
"volume_molar": 16.654424532502613,
"formula_full": "Eu2 Ga4 Se8",
"formula_reduced": "Eu(GaSe2)2",
"formula_anonymous": "AB2C4",
"energy": -78.75781094,
"energy_per_atom": -5.625557924285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.98181094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9995667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.278000Z",
"spacegroup": 66
},
{
"id": "mp-1246537",
"created_at": "2022-09-04T14:42:20.533375Z",
"structure_string": "Fe2 Ni1 N2\n1.0\n3.112579 -0.060027 -0.795170\n-1.608274 2.785613 0.000000\n-1.625705 -0.938601 6.700788\nFe Ni N\n2 1 2\ndirect\n0.856817 0.428409 0.142330 Fe\n0.143183 0.571591 0.857670 Fe\n0.000000 0.000000 0.500000 Ni\n0.409426 0.204713 0.807715 N\n0.590574 0.795287 0.192285 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"N"
],
"chemical_system": "Fe-N-Ni",
"density": 6.257209945372621,
"density_atomic": 0.09496574306875882,
"volume": 52.650564702893014,
"volume_molar": 6.3413822346861854,
"formula_full": "Fe2 Ni1 N2",
"formula_reduced": "Fe2NiN2",
"formula_anonymous": "AB2C2",
"energy": -39.80920343,
"energy_per_atom": -7.9618406859999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.08720343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5924168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.855000Z",
"spacegroup": 166
},
{
"id": "mp-1072204",
"created_at": "2022-09-04T14:42:20.538917Z",
"structure_string": "Th1 N2\n1.0\n0.000000 2.843594 2.843594\n2.843594 0.000000 2.843594\n2.843594 2.843594 0.000000\nTh N\n1 2\ndirect\n0.500000 0.500000 0.500000 Th\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Th",
"N"
],
"chemical_system": "N-Th",
"density": 9.390217043788274,
"density_atomic": 0.06523617536027632,
"volume": 45.986754794131656,
"volume_molar": 9.231290348862188,
"formula_full": "Th1 N2",
"formula_reduced": "ThN2",
"formula_anonymous": "AB2",
"energy": -26.43575656,
"energy_per_atom": -8.811918853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.71375656,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7094589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.012000Z",
"spacegroup": 225
}
]
}