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=1743",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=1741",
"results": [
{
"id": "mp-978771",
"created_at": "2022-09-04T14:45:22.474517Z",
"structure_string": "Sm2 B4 Ru4\n1.0\n0.000000 4.539109 4.962582\n3.285455 0.000000 4.962582\n3.285455 4.539109 0.000000\nSm B Ru\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Sm\n0.684976 0.315024 0.684976 B\n0.315024 0.684976 0.315024 B\n0.934976 0.565024 0.934976 B\n0.565024 0.934976 0.565024 B\n0.612817 0.612817 0.887183 Ru\n0.637183 0.637183 0.362817 Ru\n0.362817 0.362817 0.637183 Ru\n0.887183 0.887183 0.612817 Ru\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sm",
"B",
"Ru"
],
"chemical_system": "B-Ru-Sm",
"density": 8.394377849959573,
"density_atomic": 0.0675610162227194,
"volume": 148.01435145727135,
"volume_molar": 8.913632589757992,
"formula_full": "Sm2 B4 Ru4",
"formula_reduced": "Sm(BRu)2",
"formula_anonymous": "AB2C2",
"energy": -78.51573668,
"energy_per_atom": -7.851573668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.51573668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.621000Z",
"spacegroup": 70
},
{
"id": "mp-8998",
"created_at": "2022-09-04T14:45:22.682006Z",
"structure_string": "Ta2 Ni2 Te10\n1.0\n1.854954 -6.966595 0.000000\n1.854954 6.966595 0.000000\n0.000000 0.000000 15.254980\nTa Ni Te\n2 2 10\ndirect\n0.490257 0.509743 0.250000 Ta\n0.509743 0.490257 0.750000 Ta\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.599437 0.400563 0.575922 Te\n0.902508 0.097492 0.645725 Te\n0.400563 0.599437 0.424078 Te\n0.400563 0.599437 0.075922 Te\n0.599437 0.400563 0.924078 Te\n0.834947 0.165053 0.250000 Te\n0.097492 0.902508 0.145725 Te\n0.165053 0.834947 0.750000 Te\n0.902508 0.097492 0.854275 Te\n0.097492 0.902508 0.354275 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"Te"
],
"chemical_system": "Ni-Ta-Te",
"density": 7.3926609575749,
"density_atomic": 0.03550852966373714,
"volume": 394.2714647038008,
"volume_molar": 16.959701843554715,
"formula_full": "Ta2 Ni2 Te10",
"formula_reduced": "TaNiTe5",
"formula_anonymous": "ABC5",
"energy": -75.06874454,
"energy_per_atom": -5.362053181428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.84874454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001082,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.619000Z",
"spacegroup": 63
},
{
"id": "mp-1202432",
"created_at": "2022-09-04T14:45:22.346230Z",
"structure_string": "K6 Mg36 Pb22\n1.0\n6.051510 -10.481523 0.000000\n6.051510 10.481523 0.000000\n0.000000 0.000000 14.209508\nK Mg Pb\n6 36 22\ndirect\n0.666667 0.333333 0.082533 K\n0.333333 0.666667 0.582533 K\n0.333333 0.666667 0.917467 K\n0.666667 0.333333 0.417467 K\n0.333333 0.666667 0.250000 K\n0.666667 0.333333 0.750000 K\n0.105109 0.856024 0.250000 Mg\n0.143976 0.249085 0.250000 Mg\n0.750915 0.894891 0.250000 Mg\n0.894891 0.143976 0.750000 Mg\n0.856024 0.750915 0.750000 Mg\n0.249085 0.105109 0.750000 Mg\n0.850168 0.729806 0.083379 Mg\n0.270194 0.120362 0.083379 Mg\n0.879638 0.149832 0.083379 Mg\n0.149832 0.270194 0.583379 Mg\n0.729806 0.879638 0.583379 Mg\n0.120362 0.850168 0.583379 Mg\n0.149832 0.270194 0.916621 Mg\n0.729806 0.879638 0.916621 Mg\n0.120362 0.850168 0.916621 Mg\n0.850168 0.729806 0.416621 Mg\n0.270194 0.120362 0.416621 Mg\n0.879638 0.149832 0.416621 Mg\n0.626532 0.568533 0.250000 Mg\n0.431467 0.057999 0.250000 Mg\n0.942001 0.373468 0.250000 Mg\n0.373468 0.431467 0.750000 Mg\n0.568533 0.942001 0.750000 Mg\n0.057999 0.626532 0.750000 Mg\n0.055105 0.622750 0.083967 Mg\n0.377250 0.432355 0.083967 Mg\n0.567645 0.944895 0.083967 Mg\n0.944895 0.377250 0.583967 Mg\n0.622750 0.567645 0.583967 Mg\n0.432355 0.055105 0.583967 Mg\n0.944895 0.377250 0.916033 Mg\n0.622750 0.567645 0.916033 Mg\n0.432355 0.055105 0.916033 Mg\n0.055105 0.622750 0.416033 Mg\n0.377250 0.432355 0.416033 Mg\n0.567645 0.944895 0.416033 Mg\n0.000000 0.000000 0.133822 Pb\n0.000000 0.000000 0.633822 Pb\n0.000000 0.000000 0.866178 Pb\n0.000000 0.000000 0.366178 Pb\n0.296273 0.884181 0.084841 Pb\n0.115819 0.412092 0.084841 Pb\n0.587908 0.703727 0.084841 Pb\n0.703727 0.115819 0.584841 Pb\n0.884181 0.587908 0.584841 Pb\n0.412092 0.296273 0.584841 Pb\n0.703727 0.115819 0.915159 Pb\n0.884181 0.587908 0.915159 Pb\n0.412092 0.296273 0.915159 Pb\n0.296273 0.884181 0.415159 Pb\n0.115819 0.412092 0.415159 Pb\n0.587908 0.703727 0.415159 Pb\n0.882960 0.581922 0.250000 Pb\n0.418078 0.301039 0.250000 Pb\n0.698961 0.117040 0.250000 Pb\n0.117040 0.418078 0.750000 Pb\n0.581922 0.698961 0.750000 Pb\n0.301039 0.882960 0.750000 Pb\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Mg",
"Pb"
],
"chemical_system": "K-Mg-Pb",
"density": 5.221309550638692,
"density_atomic": 0.035504450092272245,
"volume": 1802.5909381407369,
"volume_molar": 16.961650565912453,
"formula_full": "K6 Mg36 Pb22",
"formula_reduced": "K3Mg18Pb11",
"formula_anonymous": "A3B11C18",
"energy": -150.19376098,
"energy_per_atom": -2.3467775153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.19376098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.959000Z",
"spacegroup": 176
},
{
"id": "mp-1004526",
"created_at": "2022-09-04T14:45:22.396499Z",
"structure_string": "W2 S2\n1.0\n1.512755 -2.620168 0.000000\n1.512755 2.620168 0.000000\n0.000000 0.000000 8.180800\nW S\n2 2\ndirect\n0.666667 0.333333 0.536287 W\n0.333333 0.666667 0.036287 W\n0.666667 0.333333 0.840713 S\n0.333333 0.666667 0.340713 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"W",
"S"
],
"chemical_system": "S-W",
"density": 11.0565156938623,
"density_atomic": 0.06167888084722244,
"volume": 64.85201976845094,
"volume_molar": 9.763699790397855,
"formula_full": "W2 S2",
"formula_reduced": "WS",
"formula_anonymous": "AB",
"energy": -35.9262285,
"energy_per_atom": -8.981557125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.9202285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.749000Z",
"spacegroup": 186
},
{
"id": "mp-971794",
"created_at": "2022-09-04T14:45:23.816013Z",
"structure_string": "Y2 Mg6\n1.0\n3.349006 -5.800649 0.000000\n3.349006 5.800649 0.000000\n0.000000 0.000000 5.167904\nY Mg\n2 6\ndirect\n0.666667 0.333333 0.250000 Y\n0.333333 0.666667 0.750000 Y\n0.162330 0.324660 0.250000 Mg\n0.162330 0.837670 0.250000 Mg\n0.675340 0.837670 0.250000 Mg\n0.324660 0.162330 0.750000 Mg\n0.837670 0.162330 0.750000 Mg\n0.837670 0.675340 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.676557794668156,
"density_atomic": 0.039843092648041485,
"volume": 200.78762636898986,
"volume_molar": 15.114641860754308,
"formula_full": "Y2 Mg6",
"formula_reduced": "YMg3",
"formula_anonymous": "AB3",
"energy": -23.19441114,
"energy_per_atom": -2.8993013925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.19441114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.235000Z",
"spacegroup": 194
},
{
"id": "mp-976420",
"created_at": "2022-09-04T14:45:22.439577Z",
"structure_string": "Nd3 Ho1\n1.0\n5.159090 0.000000 0.000000\n0.000000 5.159090 0.000000\n0.000000 0.000000 5.159090\nNd Ho\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Ho\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Ho"
],
"chemical_system": "Ho-Nd",
"density": 7.227386851653128,
"density_atomic": 0.029130013023317115,
"volume": 137.3154209302344,
"volume_molar": 20.673319834013046,
"formula_full": "Nd3 Ho1",
"formula_reduced": "Nd3Ho",
"formula_anonymous": "AB3",
"energy": -18.85308709,
"energy_per_atom": -4.7132717725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.85308709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.507000Z",
"spacegroup": 221
},
{
"id": "mp-1220267",
"created_at": "2022-09-04T14:45:22.476736Z",
"structure_string": "Nd4 Co3 Ge8\n1.0\n4.199414 0.000000 0.000000\n0.000000 4.255827 0.000000\n0.000000 0.000000 16.609688\nNd Co Ge\n4 3 8\ndirect\n0.000000 0.000000 0.104554 Nd\n0.000000 0.500000 0.606745 Nd\n0.500000 0.500000 0.390453 Nd\n0.500000 0.000000 0.892862 Nd\n0.000000 0.500000 0.817613 Co\n0.500000 0.500000 0.186706 Co\n0.500000 0.000000 0.683456 Co\n0.000000 0.500000 0.251749 Ge\n0.000000 0.000000 0.750252 Ge\n0.500000 0.000000 0.252371 Ge\n0.500000 0.500000 0.749655 Ge\n0.000000 0.000000 0.451205 Ge\n0.000000 0.500000 0.955126 Ge\n0.500000 0.500000 0.046664 Ge\n0.500000 0.000000 0.545088 Ge\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Nd",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Nd",
"density": 7.4672322554220925,
"density_atomic": 0.050530910899105046,
"volume": 296.8480031945291,
"volume_molar": 11.91773639708256,
"formula_full": "Nd4 Co3 Ge8",
"formula_reduced": "Nd4Co3Ge8",
"formula_anonymous": "A3B4C8",
"energy": -87.19105886,
"energy_per_atom": -5.812737257333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.19105886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.002000Z",
"spacegroup": 25
},
{
"id": "mp-854025",
"created_at": "2022-09-04T14:45:22.588565Z",
"structure_string": "Ti16 N16 O8\n1.0\n8.214025 0.000000 0.000000\n-2.725875 7.763020 0.000000\n-2.737342 -3.882081 6.723036\nTi N O\n16 16 8\ndirect\n0.469309 0.472587 0.518581 Ti\n0.476344 0.681927 0.287006 Ti\n0.705031 0.455225 0.250836 Ti\n0.790430 0.030567 0.756553 Ti\n0.181343 0.234660 0.032949 Ti\n0.166502 0.717053 0.535475 Ti\n0.028384 0.017638 0.486415 Ti\n0.479983 0.984523 0.008890 Ti\n0.058382 0.350563 0.204323 Ti\n0.009493 0.513768 0.988733 Ti\n0.944472 0.656760 0.798921 Ti\n0.816955 0.272044 0.464691 Ti\n0.831314 0.782210 0.963720 Ti\n0.298599 0.546866 0.746627 Ti\n0.205901 0.957923 0.248124 Ti\n0.536111 0.328424 0.703496 Ti\n0.906932 0.179252 0.042921 N\n0.283204 0.559472 0.490031 N\n0.530164 0.758891 0.009439 N\n0.330273 0.589809 0.949190 N\n0.195204 0.967896 0.539438 N\n0.805593 0.029358 0.458931 N\n0.039420 0.998178 0.725032 N\n0.993669 0.545000 0.232158 N\n0.669406 0.401354 0.054287 N\n0.263752 0.314725 0.730243 N\n0.463692 0.237797 0.993442 N\n0.316014 0.825321 0.724635 N\n0.499489 0.509975 0.226137 N\n0.717692 0.443413 0.508448 N\n0.059717 0.823076 0.451354 N\n0.097850 0.818620 0.956880 N\n0.940820 0.180275 0.547617 O\n0.499769 0.496023 0.775323 O\n0.682180 0.175165 0.275894 O\n0.738821 0.687333 0.268886 O\n0.004849 0.454248 0.769846 O\n0.960667 0.999719 0.272744 O\n0.678346 0.221373 0.776626 O\n0.323922 0.780983 0.225158 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 4.330407779160576,
"density_atomic": 0.09330562561474072,
"volume": 428.69869567307927,
"volume_molar": 6.454209722429216,
"formula_full": "Ti16 N16 O8",
"formula_reduced": "Ti2N2O",
"formula_anonymous": "AB2C2",
"energy": -258.48172982,
"energy_per_atom": -6.4620432455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.20972982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0797088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.899000Z",
"spacegroup": 1
},
{
"id": "mp-752556",
"created_at": "2022-09-04T14:45:23.392559Z",
"structure_string": "K4 Co4 O8\n1.0\n1.918874 6.227796 -0.004848\n2.330921 0.990064 6.449321\n6.491598 -0.267070 0.441195\nK Co O\n4 4 8\ndirect\n0.405716 0.730380 0.651733 K\n0.905728 0.730488 0.651480 K\n0.094282 0.269621 0.348273 K\n0.594276 0.269520 0.348513 K\n0.976457 0.204727 0.891982 Co\n0.523542 0.795273 0.108020 Co\n0.476426 0.204802 0.892092 Co\n0.023574 0.795196 0.107907 Co\n0.440357 0.031794 0.205295 O\n0.940336 0.031783 0.205237 O\n0.059640 0.968207 0.794707 O\n0.559665 0.968214 0.794767 O\n0.289877 0.653966 0.182840 O\n0.789836 0.653932 0.182830 O\n0.210122 0.346032 0.817162 O\n0.710167 0.346065 0.817161 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Co",
"O"
],
"chemical_system": "Co-K-O",
"density": 3.3410210994953964,
"density_atomic": 0.06189357441739041,
"volume": 258.5082563191638,
"volume_molar": 9.729831919851025,
"formula_full": "K4 Co4 O8",
"formula_reduced": "KCoO2",
"formula_anonymous": "ABC2",
"energy": -95.52445796,
"energy_per_atom": -5.9702786225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.47645796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.109000Z",
"spacegroup": 12
},
{
"id": "mp-1048031",
"created_at": "2022-09-04T14:45:23.402173Z",
"structure_string": "Sr4 Y2 Ti4 Ga2 O14\n1.0\n-2.762362 2.818040 11.658888\n2.762362 -2.818040 11.658888\n2.762362 2.818040 -11.658888\nSr Y Ti Ga O\n4 2 4 2 14\ndirect\n0.369111 0.838617 0.517162 Sr\n0.630889 0.148051 0.469507 Sr\n0.821456 0.338617 0.469507 Sr\n0.178544 0.648051 0.517162 Sr\n0.000000 0.501268 0.501268 Y\n0.500000 0.001268 0.501268 Y\n0.560958 0.560999 0.001025 Ti\n0.940027 0.940068 0.001025 Ti\n0.059973 0.060999 0.000041 Ti\n0.439042 0.440068 0.000041 Ti\n0.820034 0.712249 0.032283 Ga\n0.179966 0.212249 0.892215 Ga\n0.685481 0.681829 0.500700 O\n0.874322 0.365582 0.739904 O\n0.681130 0.181829 0.996348 O\n0.224661 0.201305 0.071876 O\n0.815625 0.821164 0.501103 O\n0.820060 0.321164 0.005539 O\n0.125678 0.865582 0.491260 O\n0.318870 0.315219 0.500700 O\n0.314519 0.815219 0.996348 O\n0.629429 0.701305 0.976644 O\n0.775339 0.847215 0.976644 O\n0.370571 0.347215 0.071876 O\n0.184375 0.685478 0.005539 O\n0.179940 0.185478 0.501103 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr-Ti-Y",
"density": 4.954636529046284,
"density_atomic": 0.07161903779436209,
"volume": 363.03196469426376,
"volume_molar": 8.40857535295464,
"formula_full": "Sr4 Y2 Ti4 Ga2 O14",
"formula_reduced": "Sr2YTi2GaO7",
"formula_anonymous": "ABC2D2E7",
"energy": -205.60220369,
"energy_per_atom": -7.907777065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.98420369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.849000Z",
"spacegroup": 46
},
{
"id": "mp-1190523",
"created_at": "2022-09-04T14:45:22.685194Z",
"structure_string": "Ho8 Ge8 Pd8\n1.0\n4.412066 0.000000 0.000000\n0.000000 7.661650 0.000000\n0.000000 0.000000 13.909513\nHo Ge Pd\n8 8 8\ndirect\n0.000000 0.214149 0.750861 Ho\n0.000000 0.214149 0.249139 Ho\n0.500000 0.785851 0.749139 Ho\n0.500000 0.785851 0.250861 Ho\n0.000000 0.289596 0.500000 Ho\n0.500000 0.710404 0.000000 Ho\n0.000000 0.296996 0.000000 Ho\n0.500000 0.703004 0.500000 Ho\n0.000000 0.591489 0.857701 Ge\n0.000000 0.591489 0.142299 Ge\n0.500000 0.408511 0.642299 Ge\n0.500000 0.408511 0.357701 Ge\n0.000000 0.909016 0.401607 Ge\n0.000000 0.909016 0.598393 Ge\n0.500000 0.090984 0.098393 Ge\n0.500000 0.090984 0.901607 Ge\n0.000000 0.923473 0.891440 Pd\n0.000000 0.923473 0.108560 Pd\n0.500000 0.076527 0.608560 Pd\n0.500000 0.076527 0.391440 Pd\n0.000000 0.581110 0.345256 Pd\n0.000000 0.581110 0.654744 Pd\n0.500000 0.418890 0.154744 Pd\n0.500000 0.418890 0.845256 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"Ge",
"Pd"
],
"chemical_system": "Ge-Ho-Pd",
"density": 9.718720047192898,
"density_atomic": 0.05104286087305189,
"volume": 470.19308066783566,
"volume_molar": 11.798203817332254,
"formula_full": "Ho8 Ge8 Pd8",
"formula_reduced": "HoGePd",
"formula_anonymous": "ABC",
"energy": -138.87521608,
"energy_per_atom": -5.786467336666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.87521608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.472000Z",
"spacegroup": 59
},
{
"id": "mp-1215306",
"created_at": "2022-09-04T14:45:23.998485Z",
"structure_string": "Zr4 Al4 V4\n1.0\n-2.615097 -4.543033 0.000000\n-5.242057 0.006849 0.000000\n0.000000 0.000000 -8.766650\nZr Al V\n4 4 4\ndirect\n0.333388 0.333366 0.562645 Zr\n0.669355 0.669367 0.435534 Zr\n0.669355 0.669367 0.064466 Zr\n0.333388 0.333366 0.937355 Zr\n0.996881 0.996903 0.495470 Al\n0.996881 0.996903 0.004530 Al\n0.831531 0.340430 0.750000 Al\n0.340427 0.831526 0.750000 Al\n0.831142 0.831151 0.750000 V\n0.178169 0.646271 0.250000 V\n0.646289 0.178156 0.250000 V\n0.173195 0.173194 0.250000 V\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Al",
"V"
],
"chemical_system": "Al-V-Zr",
"density": 5.37731756293942,
"density_atomic": 0.057434579205985936,
"volume": 208.9333667260391,
"volume_molar": 10.485217865707565,
"formula_full": "Zr4 Al4 V4",
"formula_reduced": "ZrAlV",
"formula_anonymous": "ABC",
"energy": -88.81117423,
"energy_per_atom": -7.4009311858333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.81117423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.948000Z",
"spacegroup": 38
}
]
}