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=id&page=12131",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=12129",
"results": [
{
"id": "mp-989549",
"created_at": "2022-09-04T14:42:47.933945Z",
"structure_string": "Cs2 Pb1 Cl1 F6\n1.0\n0.000000 4.974689 4.974689\n4.974689 0.000000 4.974689\n4.974689 4.974689 0.000000\nCs Pb Cl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Cl\n0.287326 0.712674 0.712674 F\n0.287326 0.712674 0.287326 F\n0.712674 0.287326 0.712674 F\n0.712674 0.712674 0.287326 F\n0.287326 0.287326 0.712674 F\n0.712674 0.287326 0.287326 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Pb",
"Cl",
"F"
],
"chemical_system": "Cl-Cs-F-Pb",
"density": 4.197868047465062,
"density_atomic": 0.04061366649465336,
"volume": 246.22253697081163,
"volume_molar": 14.827867759225319,
"formula_full": "Cs2 Pb1 Cl1 F6",
"formula_reduced": "Cs2PbClF6",
"formula_anonymous": "ABC2D6",
"energy": -41.53189575,
"energy_per_atom": -4.153189575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.75989575,
"band_gap": 0.0989999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.530000Z",
"spacegroup": 225
},
{
"id": "mp-989550",
"created_at": "2022-09-04T14:39:22.062461Z",
"structure_string": "Rb2 Tl1 In1 Cl6\n1.0\n0.000000 5.588696 5.588696\n5.588696 0.000000 5.588696\n5.588696 5.588696 0.000000\nRb Tl In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.771982 0.228018 0.228018 Cl\n0.228018 0.228018 0.771982 Cl\n0.228018 0.771982 0.771982 Cl\n0.228018 0.771982 0.228018 Cl\n0.771982 0.228018 0.771982 Cl\n0.771982 0.771982 0.228018 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"In",
"Cl"
],
"chemical_system": "Cl-In-Rb-Tl",
"density": 3.343130416934309,
"density_atomic": 0.028644321831964692,
"volume": 349.1093298931179,
"volume_molar": 21.02385525245632,
"formula_full": "Rb2 Tl1 In1 Cl6",
"formula_reduced": "Rb2TlInCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.21092635,
"energy_per_atom": -3.621092635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.52692635,
"band_gap": 2.3962,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.871000Z",
"spacegroup": 225
},
{
"id": "mp-989551",
"created_at": "2022-09-04T14:39:35.958035Z",
"structure_string": "Li1 Tl2 In1 F6\n1.0\n0.000000 4.284005 4.284005\n4.284005 0.000000 4.284005\n4.284005 4.284005 0.000000\nLi Tl In F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 In\n0.247804 0.752196 0.752196 F\n0.247804 0.752196 0.247804 F\n0.752196 0.247804 0.752196 F\n0.752196 0.752196 0.247804 F\n0.247804 0.247804 0.752196 F\n0.752196 0.247804 0.247804 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Tl",
"In",
"F"
],
"chemical_system": "F-In-Li-Tl",
"density": 6.806171854221865,
"density_atomic": 0.06359457908884006,
"volume": 157.24610718832255,
"volume_molar": 9.469581914501262,
"formula_full": "Li1 Tl2 In1 F6",
"formula_reduced": "LiTl2InF6",
"formula_anonymous": "ABC2D6",
"energy": -46.82393616,
"energy_per_atom": -4.682393616000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.05193616,
"band_gap": 4.0172,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.291000Z",
"spacegroup": 225
},
{
"id": "mp-989552",
"created_at": "2022-09-04T14:47:18.118016Z",
"structure_string": "La2 Mo2 N6\n1.0\n4.975620 -2.863784 0.000000\n4.975620 2.863784 0.000000\n3.327331 0.000000 4.678345\nLa Mo N\n2 2 6\ndirect\n0.739690 0.739690 0.739690 La\n0.239690 0.239690 0.239690 La\n0.488410 0.488410 0.488410 Mo\n0.988410 0.988410 0.988410 Mo\n0.822120 0.705420 0.262660 N\n0.262660 0.822120 0.705420 N\n0.705420 0.262660 0.822120 N\n0.205420 0.322120 0.762660 N\n0.762660 0.205420 0.322120 N\n0.322120 0.762660 0.205420 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Mo",
"N"
],
"chemical_system": "La-Mo-N",
"density": 6.896652451808446,
"density_atomic": 0.07500501389887945,
"volume": 133.3244203311773,
"volume_molar": 8.028984259797555,
"formula_full": "La2 Mo2 N6",
"formula_reduced": "LaMoN3",
"formula_anonymous": "ABC3",
"energy": -92.43476604,
"energy_per_atom": -9.243476604,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.26876604,
"band_gap": 1.1509,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.355000Z",
"spacegroup": 161
},
{
"id": "mp-989553",
"created_at": "2022-09-04T14:40:00.127458Z",
"structure_string": "Cs2 Tl1 Ga1 H6\n1.0\n0.000000 4.434778 4.434778\n4.434778 0.000000 4.434778\n4.434778 4.434778 0.000000\nCs Tl Ga H\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ga\n0.296534 0.703466 0.703466 H\n0.296534 0.703466 0.296534 H\n0.703466 0.296534 0.703466 H\n0.703466 0.703466 0.296534 H\n0.296534 0.296534 0.703466 H\n0.703466 0.296534 0.296534 H\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"Ga",
"H"
],
"chemical_system": "Cs-Ga-H-Tl",
"density": 5.19718440630267,
"density_atomic": 0.05732635794533497,
"volume": 174.43982765372533,
"volume_molar": 10.505011962808744,
"formula_full": "Cs2 Tl1 Ga1 H6",
"formula_reduced": "Cs2TlGaH6",
"formula_anonymous": "ABC2D6",
"energy": -28.73258273,
"energy_per_atom": -2.8732582730000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.65858273,
"band_gap": 0.3833999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.456000Z",
"spacegroup": 225
},
{
"id": "mp-989554",
"created_at": "2022-09-04T14:39:33.837225Z",
"structure_string": "La2 Mn2 N6\n1.0\n2.019931 -6.104658 0.000000\n2.019931 6.104658 0.000000\n0.000000 0.000000 5.327197\nLa Mn N\n2 2 6\ndirect\n0.369499 0.630501 0.250000 La\n0.630501 0.369499 0.750000 La\n0.906592 0.093408 0.750000 Mn\n0.093408 0.906592 0.250000 Mn\n0.465921 0.852017 0.750000 N\n0.147983 0.534079 0.750000 N\n0.000000 0.000000 0.000000 N\n0.534079 0.147983 0.250000 N\n0.852017 0.465921 0.250000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Mn",
"N"
],
"chemical_system": "La-Mn-N",
"density": 5.962294418742819,
"density_atomic": 0.07611554722978342,
"volume": 131.3792039070709,
"volume_molar": 7.911840588651228,
"formula_full": "La2 Mn2 N6",
"formula_reduced": "LaMnN3",
"formula_anonymous": "ABC3",
"energy": -87.15835872,
"energy_per_atom": -8.715835872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.99235872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.221000Z",
"spacegroup": 63
},
{
"id": "mp-989555",
"created_at": "2022-09-04T14:46:16.146447Z",
"structure_string": "Tl2 In1 Ga1 F6\n1.0\n0.000000 4.535597 4.535597\n4.535597 0.000000 4.535597\n4.535597 4.535597 0.000000\nTl In Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ga\n0.286546 0.713454 0.713454 F\n0.286546 0.713454 0.286546 F\n0.713454 0.286546 0.713454 F\n0.713454 0.713454 0.286546 F\n0.286546 0.286546 0.713454 F\n0.713454 0.286546 0.286546 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tl",
"In",
"Ga",
"F"
],
"chemical_system": "F-Ga-In-Tl",
"density": 6.293875756726659,
"density_atomic": 0.0535878861769302,
"volume": 186.60933866626448,
"volume_molar": 11.237877045787554,
"formula_full": "Tl2 In1 Ga1 F6",
"formula_reduced": "Tl2InGaF6",
"formula_anonymous": "ABC2D6",
"energy": -45.82523317,
"energy_per_atom": -4.582523317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.05323317,
"band_gap": 2.3602,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.448000Z",
"spacegroup": 225
},
{
"id": "mp-989556",
"created_at": "2022-09-04T14:46:15.206558Z",
"structure_string": "Cs2 Na1 Pb1 F6\n1.0\n0.000000 4.656136 4.656136\n4.656136 0.000000 4.656136\n4.656136 4.656136 0.000000\nCs Na Pb F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pb\n0.245148 0.754852 0.754852 F\n0.245148 0.754852 0.245148 F\n0.754852 0.245148 0.754852 F\n0.754852 0.754852 0.245148 F\n0.245148 0.245148 0.754852 F\n0.754852 0.245148 0.245148 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Pb",
"F"
],
"chemical_system": "Cs-F-Na-Pb",
"density": 5.0172486380109556,
"density_atomic": 0.04953281764087234,
"volume": 201.88635487088527,
"volume_molar": 12.157880465557827,
"formula_full": "Cs2 Na1 Pb1 F6",
"formula_reduced": "Cs2NaPbF6",
"formula_anonymous": "ABC2D6",
"energy": -46.05035153,
"energy_per_atom": -4.605035153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.27835153000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9522732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.735000Z",
"spacegroup": 225
},
{
"id": "mp-989557",
"created_at": "2022-09-04T14:46:59.493269Z",
"structure_string": "Y1 Tc1 N3\n1.0\n1.997824 -3.692249 0.000000\n1.997824 3.692249 0.000000\n0.000000 0.000000 4.066441\nY Tc N\n1 1 3\ndirect\n0.169183 0.830817 0.500000 Y\n0.474687 0.525313 0.000000 Tc\n0.922862 0.411149 0.000000 N\n0.588851 0.077138 0.000000 N\n0.489838 0.510162 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Tc",
"N"
],
"chemical_system": "N-Tc-Y",
"density": 6.33652924815243,
"density_atomic": 0.08334457294032853,
"volume": 59.9919085742968,
"volume_molar": 7.2255943579093245,
"formula_full": "Y1 Tc1 N3",
"formula_reduced": "YTcN3",
"formula_anonymous": "ABC3",
"energy": -45.60430755,
"energy_per_atom": -9.120861510000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.52130755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.009000Z",
"spacegroup": 38
},
{
"id": "mp-989558",
"created_at": "2022-09-04T14:44:15.250134Z",
"structure_string": "Cs2 Tl1 Ga1 F6\n1.0\n0.000000 4.665760 4.665760\n4.665760 0.000000 4.665760\n4.665760 4.665760 0.000000\nCs Tl Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ga\n0.292048 0.707952 0.707952 F\n0.292048 0.707952 0.292048 F\n0.707952 0.292048 0.707952 F\n0.707952 0.707952 0.292048 F\n0.292048 0.292048 0.707952 F\n0.707952 0.292048 0.292048 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"Ga",
"F"
],
"chemical_system": "Cs-F-Ga-Tl",
"density": 5.3452536086554625,
"density_atomic": 0.04922693742682563,
"volume": 203.1408111639019,
"volume_molar": 12.233425589295969,
"formula_full": "Cs2 Tl1 Ga1 F6",
"formula_reduced": "Cs2TlGaF6",
"formula_anonymous": "ABC2D6",
"energy": -47.21323062,
"energy_per_atom": -4.721323062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.44123062,
"band_gap": 4.763400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.499000Z",
"spacegroup": 225
},
{
"id": "mp-989559",
"created_at": "2022-09-04T14:46:55.301666Z",
"structure_string": "Cs2 Na1 Li1 F6\n1.0\n0.000000 4.416457 4.416457\n4.416457 0.000000 4.416457\n4.416457 4.416457 0.000000\nCs Na Li F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Li\n0.234991 0.765009 0.765009 F\n0.234991 0.765009 0.234991 F\n0.765009 0.234991 0.765009 F\n0.765009 0.765009 0.234991 F\n0.234991 0.234991 0.765009 F\n0.765009 0.234991 0.234991 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Li",
"F"
],
"chemical_system": "Cs-F-Li-Na",
"density": 3.9490902970500383,
"density_atomic": 0.058042750614594574,
"volume": 172.28680402140603,
"volume_molar": 10.375353849074411,
"formula_full": "Cs2 Na1 Li1 F6",
"formula_reduced": "Cs2NaLiF6",
"formula_anonymous": "ABC2D6",
"energy": -40.8296712,
"energy_per_atom": -4.08296712,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.0576712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9990778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.606000Z",
"spacegroup": 225
},
{
"id": "mp-989560",
"created_at": "2022-09-04T14:39:30.211925Z",
"structure_string": "Cs2 Tl1 Si1 H6\n1.0\n0.000000 4.489427 4.489427\n4.489427 0.000000 4.489427\n4.489427 4.489427 0.000000\nCs Tl Si H\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Si\n0.315191 0.684809 0.684809 H\n0.315191 0.684809 0.315191 H\n0.684809 0.315191 0.684809 H\n0.684809 0.684809 0.315191 H\n0.315191 0.315191 0.684809 H\n0.684809 0.315191 0.315191 H\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"Si",
"H"
],
"chemical_system": "Cs-H-Si-Tl",
"density": 4.627632632530177,
"density_atomic": 0.055258267176860436,
"volume": 180.96839642100701,
"volume_molar": 10.898171563587844,
"formula_full": "Cs2 Tl1 Si1 H6",
"formula_reduced": "Cs2TlSiH6",
"formula_anonymous": "ABC2D6",
"energy": -31.35274372,
"energy_per_atom": -3.135274372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.27874372,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.380000Z",
"spacegroup": 225
}
]
}