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=137",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=135",
"results": [
{
"id": "mp-16479",
"created_at": "2022-09-04T14:42:50.745176Z",
"structure_string": "Yb2 S4\n1.0\n0.000000 3.917303 3.917303\n3.917303 0.000000 3.917303\n3.917303 3.917303 0.000000\nYb S\n2 4\ndirect\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.125000 0.125000 0.625000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Yb",
"S"
],
"chemical_system": "S-Yb",
"density": 6.551599718848554,
"density_atomic": 0.0499068040524313,
"volume": 120.22408795595275,
"volume_molar": 12.06677300688947,
"formula_full": "Yb2 S4",
"formula_reduced": "YbS2",
"formula_anonymous": "AB2",
"energy": -23.62673888,
"energy_per_atom": -3.9377898133333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.61473888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0424014,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.367000Z",
"spacegroup": 227
},
{
"id": "mp-1040470",
"created_at": "2022-09-04T14:42:50.868550Z",
"structure_string": "Li2 Fe4 S8\n1.0\n0.000000 4.858820 4.858820\n4.858820 0.000000 4.858820\n4.858820 4.858820 0.000000\nLi Fe S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.917850 0.360717 0.360717 S\n0.360717 0.360717 0.917850 S\n0.360717 0.360717 0.360717 S\n0.332150 0.889283 0.889283 S\n0.889283 0.332150 0.889283 S\n0.889283 0.889283 0.332150 S\n0.360717 0.917850 0.360717 S\n0.889283 0.889283 0.889283 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 3.5740607058987304,
"density_atomic": 0.06102469374825986,
"volume": 229.4153258310979,
"volume_molar": 9.868367033258108,
"formula_full": "Li2 Fe4 S8",
"formula_reduced": "Li(FeS2)2",
"formula_anonymous": "AB2C4",
"energy": -82.07054564,
"energy_per_atom": -5.862181831428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.04654564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0015005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.952000Z",
"spacegroup": 227
},
{
"id": "mp-1232114",
"created_at": "2022-09-04T14:42:52.702587Z",
"structure_string": "Pr4 Mg2 S8\n1.0\n0.000000 5.780763 5.780763\n5.780763 0.000000 5.780763\n5.780763 5.780763 0.000000\nPr Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Pr\n0.625000 0.625000 0.125000 Pr\n0.125000 0.625000 0.625000 Pr\n0.625000 0.625000 0.625000 Pr\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.377202 0.377202 0.377202 S\n0.868393 0.377202 0.377202 S\n0.377202 0.868393 0.377202 S\n0.377202 0.377202 0.868393 S\n0.872798 0.872798 0.381607 S\n0.872798 0.381607 0.872798 S\n0.381607 0.872798 0.872798 S\n0.872798 0.872798 0.872798 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"S"
],
"chemical_system": "Mg-Pr-S",
"density": 3.7339089604175277,
"density_atomic": 0.03623619152779544,
"volume": 386.3540678457094,
"volume_molar": 16.61913271261037,
"formula_full": "Pr4 Mg2 S8",
"formula_reduced": "Pr2MgS4",
"formula_anonymous": "AB2C4",
"energy": -84.41000672,
"energy_per_atom": -6.0292861942857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.38600672,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.996000Z",
"spacegroup": 227
},
{
"id": "mp-1195666",
"created_at": "2022-09-04T14:42:51.429546Z",
"structure_string": "La2 Al40 V4\n1.0\n0.000000 7.300441 7.300441\n7.300441 0.000000 7.300441\n7.300441 7.300441 0.000000\nLa Al V\n2 40 4\ndirect\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 La\n0.863036 0.863036 0.136964 Al\n0.136964 0.136964 0.863036 Al\n0.863036 0.136964 0.863036 Al\n0.136964 0.863036 0.136964 Al\n0.136964 0.863036 0.863036 Al\n0.863036 0.136964 0.136964 Al\n0.386964 0.386964 0.113036 Al\n0.113036 0.113036 0.386964 Al\n0.386964 0.113036 0.386964 Al\n0.113036 0.386964 0.113036 Al\n0.113036 0.386964 0.386964 Al\n0.386964 0.113036 0.113036 Al\n0.569159 0.298404 0.298404 Al\n0.298404 0.569159 0.834034 Al\n0.298404 0.834034 0.569159 Al\n0.834034 0.298404 0.298404 Al\n0.298404 0.298404 0.569159 Al\n0.569159 0.834034 0.298404 Al\n0.834034 0.569159 0.298404 Al\n0.298404 0.298404 0.834034 Al\n0.298404 0.569159 0.298404 Al\n0.834034 0.298404 0.569159 Al\n0.569159 0.298404 0.834034 Al\n0.298404 0.834034 0.298404 Al\n0.680841 0.951596 0.951596 Al\n0.951596 0.680841 0.415966 Al\n0.951596 0.415966 0.680841 Al\n0.415966 0.951596 0.951596 Al\n0.951596 0.951596 0.680841 Al\n0.680841 0.415966 0.951596 Al\n0.415966 0.680841 0.951596 Al\n0.951596 0.951596 0.415966 Al\n0.951596 0.680841 0.951596 Al\n0.415966 0.951596 0.680841 Al\n0.680841 0.951596 0.415966 Al\n0.951596 0.415966 0.951596 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.125000 0.125000 0.125000 V\n",
"nsites": 46,
"nelements": 3,
"elements": [
"La",
"Al",
"V"
],
"chemical_system": "Al-La-V",
"density": 3.3306560004844985,
"density_atomic": 0.059112666406387626,
"volume": 778.1750138584395,
"volume_molar": 10.187564063848855,
"formula_full": "La2 Al40 V4",
"formula_reduced": "La(Al10V)2",
"formula_anonymous": "AB2C20",
"energy": -205.79527091,
"energy_per_atom": -4.473810237173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.79527091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0530124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.839000Z",
"spacegroup": 227
},
{
"id": "mp-1080293",
"created_at": "2022-09-04T14:42:52.168966Z",
"structure_string": "Ce4 Se8\n1.0\n0.000000 6.068791 6.068791\n6.068791 0.000000 6.068791\n6.068791 6.068791 0.000000\nCe Se\n4 8\ndirect\n0.125000 0.125000 0.125000 Ce\n0.125000 0.125000 0.625000 Ce\n0.125000 0.625000 0.125000 Ce\n0.625000 0.125000 0.125000 Ce\n0.887872 0.887872 0.887872 Se\n0.887872 0.887872 0.336383 Se\n0.887872 0.336383 0.887872 Se\n0.336383 0.887872 0.887872 Se\n0.362128 0.362128 0.362128 Se\n0.362128 0.362128 0.913617 Se\n0.362128 0.913617 0.362128 Se\n0.913617 0.362128 0.362128 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 4.4283432363954764,
"density_atomic": 0.026843844011176614,
"volume": 447.0298663262877,
"volume_molar": 22.433973157840736,
"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -73.83103808999999,
"energy_per_atom": -6.1525865075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.05503809,
"band_gap": 1.0033,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.761000Z",
"spacegroup": 227
},
{
"id": "mp-1195444",
"created_at": "2022-09-04T14:42:52.384797Z",
"structure_string": "Zr2 Zn40 Ni4\n1.0\n0.000000 6.974380 6.974380\n6.974380 0.000000 6.974380\n6.974380 6.974380 0.000000\nZr Zn Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.567959 0.301940 0.301940 Zn\n0.301940 0.567959 0.828160 Zn\n0.301940 0.828160 0.567959 Zn\n0.828160 0.301940 0.301940 Zn\n0.301940 0.301940 0.567959 Zn\n0.567959 0.828160 0.301940 Zn\n0.828160 0.567959 0.301940 Zn\n0.301940 0.301940 0.828160 Zn\n0.301940 0.567959 0.301940 Zn\n0.828160 0.301940 0.567959 Zn\n0.567959 0.301940 0.828160 Zn\n0.301940 0.828160 0.301940 Zn\n0.682041 0.948060 0.948060 Zn\n0.948060 0.682041 0.421840 Zn\n0.948060 0.421840 0.682041 Zn\n0.421840 0.948060 0.948060 Zn\n0.948060 0.948060 0.682041 Zn\n0.682041 0.421840 0.948060 Zn\n0.421840 0.682041 0.948060 Zn\n0.948060 0.948060 0.421840 Zn\n0.948060 0.682041 0.948060 Zn\n0.421840 0.948060 0.682041 Zn\n0.682041 0.948060 0.421840 Zn\n0.948060 0.421840 0.948060 Zn\n0.862292 0.862292 0.137708 Zn\n0.137708 0.137708 0.862292 Zn\n0.862292 0.137708 0.862292 Zn\n0.137708 0.862292 0.137708 Zn\n0.137708 0.862292 0.862292 Zn\n0.862292 0.137708 0.137708 Zn\n0.387708 0.387708 0.112292 Zn\n0.112292 0.112292 0.387708 Zn\n0.387708 0.112292 0.387708 Zn\n0.112292 0.387708 0.112292 Zn\n0.112292 0.387708 0.387708 Zn\n0.387708 0.112292 0.112292 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Ni"
],
"chemical_system": "Ni-Zn-Zr",
"density": 7.424341916944596,
"density_atomic": 0.0677970843482285,
"volume": 678.4952545116633,
"volume_molar": 8.882595494915787,
"formula_full": "Zr2 Zn40 Ni4",
"formula_reduced": "Zr(Zn10Ni)2",
"formula_anonymous": "AB2C20",
"energy": -99.00988744,
"energy_per_atom": -2.1523888573913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.00988744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.356000Z",
"spacegroup": 227
},
{
"id": "mp-559426",
"created_at": "2022-09-04T14:42:53.377218Z",
"structure_string": "Pr4 Zr4 O14\n1.0\n0.000000 5.420165 5.420165\n5.420165 0.000000 5.420165\n5.420165 5.420165 0.000000\nPr Zr O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Pr\n0.625000 0.625000 0.125000 Pr\n0.125000 0.625000 0.625000 Pr\n0.625000 0.625000 0.625000 Pr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.625000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.125000 0.125000 0.125000 Zr\n0.790672 0.790672 0.209328 O\n0.459328 0.040672 0.459328 O\n0.209328 0.790672 0.790672 O\n0.459328 0.459328 0.040672 O\n0.790672 0.209328 0.790672 O\n0.040672 0.040672 0.459328 O\n0.500000 0.500000 0.500000 O\n0.209328 0.790672 0.209328 O\n0.040672 0.459328 0.040672 O\n0.459328 0.040672 0.040672 O\n0.790672 0.209328 0.209328 O\n0.209328 0.209328 0.790672 O\n0.040672 0.459328 0.459328 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Zr",
"O"
],
"chemical_system": "O-Pr-Zr",
"density": 6.009375909448226,
"density_atomic": 0.06908045075705031,
"volume": 318.469259521366,
"volume_molar": 8.717575948048346,
"formula_full": "Pr4 Zr4 O14",
"formula_reduced": "Pr2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -206.89117623,
"energy_per_atom": -9.40414437409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.27317623,
"band_gap": 3.4620999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.400000Z",
"spacegroup": 227
},
{
"id": "mp-3884",
"created_at": "2022-09-04T14:42:54.549741Z",
"structure_string": "Ho4 Sn4 O14\n1.0\n0.000000 5.236046 5.236046\n5.236046 0.000000 5.236046\n5.236046 5.236046 0.000000\nHo Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Ho\n0.125000 0.625000 0.125000 Ho\n0.625000 0.125000 0.125000 Ho\n0.125000 0.125000 0.125000 Ho\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.625000 Sn\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.535090 0.964910 0.535090 O\n0.285090 0.714910 0.285090 O\n0.535090 0.535090 0.964910 O\n0.964910 0.535090 0.535090 O\n0.535090 0.964910 0.964910 O\n0.964910 0.964910 0.535090 O\n0.964910 0.535090 0.964910 O\n0.714910 0.285090 0.285090 O\n0.285090 0.714910 0.714910 O\n0.714910 0.285090 0.714910 O\n0.285090 0.285090 0.714910 O\n0.714910 0.714910 0.285090 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"Sn",
"O"
],
"chemical_system": "Ho-O-Sn",
"density": 7.857516278307335,
"density_atomic": 0.07662708863440283,
"volume": 287.10473531057244,
"volume_molar": 7.85902331319459,
"formula_full": "Ho4 Sn4 O14",
"formula_reduced": "Ho2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -170.30382778,
"energy_per_atom": -7.741083080909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.68582778,
"band_gap": 2.7013,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005653,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.521000Z",
"spacegroup": 227
},
{
"id": "mp-1208469",
"created_at": "2022-09-04T14:42:53.955035Z",
"structure_string": "Tb8 Rh2\n1.0\n-5.396035 -5.396035 0.000000\n-5.396035 0.000000 -5.396035\n0.000000 -5.396035 -5.396035\nTb Rh\n8 2\ndirect\n0.611224 0.611224 0.611224 Tb\n0.166329 0.611224 0.611224 Tb\n0.611224 0.166329 0.611224 Tb\n0.583671 0.138776 0.138776 Tb\n0.138776 0.138776 0.138776 Tb\n0.611224 0.611224 0.166329 Tb\n0.138776 0.583671 0.138776 Tb\n0.138776 0.138776 0.583671 Tb\n0.000000 0.000000 0.000000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tb",
"Rh"
],
"chemical_system": "Rh-Tb",
"density": 7.80617321980016,
"density_atomic": 0.031823337923613075,
"volume": 314.2347928430207,
"volume_molar": 18.92366154190111,
"formula_full": "Tb8 Rh2",
"formula_reduced": "Tb4Rh",
"formula_anonymous": "AB4",
"energy": -50.9982742,
"energy_per_atom": -5.09982742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.9982742,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0763549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.469000Z",
"spacegroup": 227
},
{
"id": "mp-14070",
"created_at": "2022-09-04T14:42:54.647016Z",
"structure_string": "Rb2 Al2 O4\n1.0\n0.000000 4.057262 4.057262\n4.057262 0.000000 4.057262\n4.057262 4.057262 0.000000\nRb Al O\n2 2 4\ndirect\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Al\n0.625000 0.625000 0.125000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Al",
"O"
],
"chemical_system": "Al-O-Rb",
"density": 3.5913843595519976,
"density_atomic": 0.05989089884736997,
"volume": 133.57622199639619,
"volume_molar": 10.055185138141326,
"formula_full": "Rb2 Al2 O4",
"formula_reduced": "RbAlO2",
"formula_anonymous": "ABC2",
"energy": -52.13338944,
"energy_per_atom": -6.51667368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.38538944,
"band_gap": 3.3716,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.832000Z",
"spacegroup": 227
},
{
"id": "mp-1232111",
"created_at": "2022-09-04T14:42:55.635560Z",
"structure_string": "Sm4 Mg2 S8\n1.0\n0.000000 5.689356 5.689356\n5.689356 0.000000 5.689356\n5.689356 5.689356 0.000000\nSm Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Sm\n0.625000 0.625000 0.125000 Sm\n0.125000 0.625000 0.625000 Sm\n0.625000 0.625000 0.625000 Sm\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.378518 0.378518 0.378518 S\n0.864446 0.378518 0.378518 S\n0.378518 0.864446 0.378518 S\n0.378518 0.378518 0.864446 S\n0.871482 0.871482 0.385554 S\n0.871482 0.385554 0.871482 S\n0.385554 0.871482 0.871482 S\n0.871482 0.871482 0.871482 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"S"
],
"chemical_system": "Mg-S-Sm",
"density": 4.087249186167162,
"density_atomic": 0.0380109488515175,
"volume": 368.31493090815286,
"volume_molar": 15.84317398527551,
"formula_full": "Sm4 Mg2 S8",
"formula_reduced": "Sm2MgS4",
"formula_anonymous": "AB2C4",
"energy": -84.85632295,
"energy_per_atom": -6.061165925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.83232295,
"band_gap": 1.7418000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.569000Z",
"spacegroup": 227
},
{
"id": "mp-1808",
"created_at": "2022-09-04T14:42:55.712616Z",
"structure_string": "Ti16 Ni8\n1.0\n0.000000 5.637488 5.637488\n5.637488 0.000000 5.637488\n5.637488 5.637488 0.000000\nTi Ni\n16 8\ndirect\n0.125000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.812621 0.812621 0.187379 Ti\n0.187379 0.187379 0.812621 Ti\n0.812621 0.187379 0.812621 Ti\n0.187379 0.812621 0.187379 Ti\n0.187379 0.812621 0.812621 Ti\n0.812621 0.187379 0.187379 Ti\n0.437379 0.437379 0.062621 Ti\n0.062621 0.062621 0.437379 Ti\n0.437379 0.062621 0.437379 Ti\n0.062621 0.437379 0.062621 Ti\n0.062621 0.437379 0.437379 Ti\n0.437379 0.062621 0.062621 Ti\n0.765444 0.411519 0.411519 Ni\n0.411519 0.765444 0.411519 Ni\n0.411519 0.411519 0.765444 Ni\n0.411519 0.411519 0.411519 Ni\n0.484556 0.838481 0.838481 Ni\n0.838481 0.484556 0.838481 Ni\n0.838481 0.838481 0.484556 Ni\n0.838481 0.838481 0.838481 Ni\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ti",
"Ni"
],
"chemical_system": "Ni-Ti",
"density": 5.725014052392469,
"density_atomic": 0.06697679392724334,
"volume": 358.33306721237085,
"volume_molar": 8.991384040480991,
"formula_full": "Ti16 Ni8",
"formula_reduced": "Ti2Ni",
"formula_anonymous": "AB2",
"energy": -179.22485226,
"energy_per_atom": -7.4677021775000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.22485226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.754000Z",
"spacegroup": 227
}
]
}