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=62",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=60",
"results": [
{
"id": "mp-989608",
"created_at": "2022-09-04T14:42:51.432860Z",
"structure_string": "Cs2 Na1 As1 Cl6\n1.0\n0.000000 5.345913 5.345913\n5.345913 0.000000 5.345913\n5.345913 5.345913 0.000000\nCs Na As Cl\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 As\n0.236041 0.763959 0.763959 Cl\n0.236041 0.763959 0.236041 Cl\n0.763959 0.236041 0.763959 Cl\n0.763959 0.763959 0.236041 Cl\n0.236041 0.236041 0.763959 Cl\n0.763959 0.236041 0.236041 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"As",
"Cl"
],
"chemical_system": "As-Cl-Cs-Na",
"density": 3.1326202925685056,
"density_atomic": 0.03272686041729971,
"volume": 305.55940510303,
"volume_molar": 18.401217480723087,
"formula_full": "Cs2 Na1 As1 Cl6",
"formula_reduced": "Cs2NaAsCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.13342464,
"energy_per_atom": -3.713342464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.44942464,
"band_gap": 3.062,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.917000Z",
"spacegroup": 225
},
{
"id": "mp-989607",
"created_at": "2022-09-04T14:42:55.422774Z",
"structure_string": "La4 Os4 N12\n1.0\n5.574038 0.000000 0.000000\n0.000000 5.578766 0.000000\n0.000000 0.000000 7.920005\nLa Os N\n4 4 12\ndirect\n0.516763 0.499545 0.750000 La\n0.016763 0.000455 0.750000 La\n0.983237 0.999545 0.250000 La\n0.483237 0.500455 0.250000 La\n0.000000 0.500000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.000000 Os\n0.222509 0.777773 0.021988 N\n0.777491 0.222227 0.521988 N\n0.777491 0.222227 0.978012 N\n0.496440 0.956322 0.750000 N\n0.996440 0.543678 0.750000 N\n0.503560 0.043678 0.250000 N\n0.222509 0.777773 0.478012 N\n0.722509 0.722227 0.478012 N\n0.722509 0.722227 0.021988 N\n0.277491 0.277773 0.521988 N\n0.003560 0.456322 0.250000 N\n0.277491 0.277773 0.978012 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Os",
"N"
],
"chemical_system": "La-N-Os",
"density": 10.009941628813205,
"density_atomic": 0.08120756143970669,
"volume": 246.28248460396372,
"volume_molar": 7.415738945038012,
"formula_full": "La4 Os4 N12",
"formula_reduced": "LaOsN3",
"formula_anonymous": "ABC3",
"energy": -176.21329477,
"energy_per_atom": -8.8106647385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.88129477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.251000Z",
"spacegroup": 62
},
{
"id": "mp-989606",
"created_at": "2022-09-04T14:45:20.608386Z",
"structure_string": "Ca4 Re4 N12\n1.0\n4.982335 5.539185 0.000000\n-4.982335 5.539185 0.000000\n0.000000 2.273029 5.859762\nCa Re N\n4 4 12\ndirect\n0.911970 0.088030 0.750000 Ca\n0.294640 0.705360 0.750000 Ca\n0.088030 0.911970 0.250000 Ca\n0.705360 0.294640 0.250000 Ca\n0.622070 0.796750 0.273290 Re\n0.203250 0.377930 0.226710 Re\n0.377930 0.203250 0.726710 Re\n0.796750 0.622070 0.773290 Re\n0.342490 0.355130 0.936950 N\n0.010970 0.226370 0.337570 N\n0.773630 0.989030 0.162430 N\n0.226370 0.010970 0.837570 N\n0.657510 0.644870 0.063050 N\n0.878000 0.388660 0.829350 N\n0.122000 0.611340 0.170650 N\n0.989030 0.773630 0.662430 N\n0.388660 0.878000 0.329350 N\n0.644870 0.657510 0.563050 N\n0.611340 0.122000 0.670650 N\n0.355130 0.342490 0.436950 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Re",
"N"
],
"chemical_system": "Ca-N-Re",
"density": 5.50997018371903,
"density_atomic": 0.061835977104471716,
"volume": 323.4363057967056,
"volume_molar": 9.738894802010826,
"formula_full": "Ca4 Re4 N12",
"formula_reduced": "CaReN3",
"formula_anonymous": "ABC3",
"energy": -172.57645399999998,
"energy_per_atom": -8.628822699999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.244454,
"band_gap": 1.5174,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.156000Z",
"spacegroup": 15
},
{
"id": "mp-989605",
"created_at": "2022-09-04T14:41:18.796594Z",
"structure_string": "Cs2 Rb1 In1 F6\n1.0\n0.000000 4.819259 4.819259\n4.819259 0.000000 4.819259\n4.819259 4.819259 0.000000\nCs Rb In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.780571 0.219429 0.219429 F\n0.219429 0.219429 0.780571 F\n0.219429 0.780571 0.780571 F\n0.219429 0.780571 0.219429 F\n0.780571 0.219429 0.780571 F\n0.780571 0.780571 0.219429 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"In",
"F"
],
"chemical_system": "Cs-F-In-Rb",
"density": 4.303001777428489,
"density_atomic": 0.04467136293104653,
"volume": 223.85706062820876,
"volume_molar": 13.480987292229273,
"formula_full": "Cs2 Rb1 In1 F6",
"formula_reduced": "Cs2RbInF6",
"formula_anonymous": "ABC2D6",
"energy": -46.914549660000006,
"energy_per_atom": -4.691454966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.14254966,
"band_gap": 5.3728,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.057000Z",
"spacegroup": 225
},
{
"id": "mp-989604",
"created_at": "2022-09-04T14:42:14.948895Z",
"structure_string": "Y4 Mo4 N12\n1.0\n4.805055 5.578555 0.000000\n-4.805055 5.578555 0.000000\n0.000000 2.380842 5.832718\nY Mo N\n4 4 12\ndirect\n0.912095 0.087905 0.750000 Y\n0.706830 0.293170 0.250000 Y\n0.087905 0.912095 0.250000 Y\n0.293170 0.706830 0.750000 Y\n0.799671 0.619855 0.773913 Mo\n0.200329 0.380145 0.226087 Mo\n0.619855 0.799671 0.273913 Mo\n0.380145 0.200329 0.726087 Mo\n0.219577 0.000548 0.845465 N\n0.366052 0.344825 0.430233 N\n0.633948 0.655175 0.569767 N\n0.623702 0.113861 0.661251 N\n0.999452 0.780423 0.654535 N\n0.780423 0.999452 0.154535 N\n0.113861 0.623702 0.161251 N\n0.886139 0.376298 0.838749 N\n0.000548 0.219577 0.345465 N\n0.344825 0.366052 0.930233 N\n0.655175 0.633948 0.069767 N\n0.376298 0.886139 0.338749 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Mo",
"N"
],
"chemical_system": "Mo-N-Y",
"density": 4.819004692997312,
"density_atomic": 0.06396007112208628,
"volume": 312.6950869367268,
"volume_molar": 9.41546914246703,
"formula_full": "Y4 Mo4 N12",
"formula_reduced": "YMoN3",
"formula_anonymous": "ABC3",
"energy": -191.33512119,
"energy_per_atom": -9.5667560595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.00312119,
"band_gap": 1.5559999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.559000Z",
"spacegroup": 15
},
{
"id": "mp-989603",
"created_at": "2022-09-04T14:45:11.016999Z",
"structure_string": "La2 Mo2 N6\n1.0\n2.881985 -7.232880 0.000000\n2.881985 7.232880 0.000000\n0.000000 0.000000 3.960740\nLa Mo N\n2 2 6\ndirect\n0.611470 0.959330 0.750000 La\n0.959330 0.611470 0.250000 La\n0.425770 0.250510 0.750000 Mo\n0.250510 0.425770 0.250000 Mo\n0.913820 0.191080 0.250000 N\n0.463370 0.351050 0.250000 N\n0.350040 0.725520 0.250000 N\n0.351050 0.463370 0.750000 N\n0.191080 0.913820 0.750000 N\n0.725520 0.350040 0.750000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Mo",
"N"
],
"chemical_system": "La-Mo-N",
"density": 5.568506603141964,
"density_atomic": 0.06056067317922398,
"volume": 165.12365987752284,
"volume_molar": 9.943979225888068,
"formula_full": "La2 Mo2 N6",
"formula_reduced": "LaMoN3",
"formula_anonymous": "ABC3",
"energy": -92.55385783,
"energy_per_atom": -9.255385783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.38785783,
"band_gap": 0.8050999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.148000Z",
"spacegroup": 40
},
{
"id": "mp-989602",
"created_at": "2022-09-04T14:48:28.338991Z",
"structure_string": "La1 Re1 N3\n1.0\n3.969890 0.000000 0.000000\n0.000000 3.969890 0.000000\n0.000000 0.000000 3.969890\nLa Re N\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Re\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"Re",
"N"
],
"chemical_system": "La-N-Re",
"density": 9.74398467334756,
"density_atomic": 0.07991615574513052,
"volume": 62.56557204710966,
"volume_molar": 7.535573631952315,
"formula_full": "La1 Re1 N3",
"formula_reduced": "LaReN3",
"formula_anonymous": "ABC3",
"energy": -47.14726941000001,
"energy_per_atom": -9.429453882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.06426941000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.080000Z",
"spacegroup": 221
},
{
"id": "mp-989601",
"created_at": "2022-09-04T14:45:19.300243Z",
"structure_string": "La1 W1 N3\n1.0\n2.872667 -2.851274 0.000000\n2.872667 2.851274 0.000000\n0.042627 0.000000 4.047242\nLa W N\n1 1 3\ndirect\n0.045418 0.045418 0.045418 La\n0.550814 0.550814 0.550814 W\n0.595930 0.086918 0.595930 N\n0.086918 0.595930 0.595930 N\n0.595930 0.595930 0.086918 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"W",
"N"
],
"chemical_system": "La-N-W",
"density": 9.135861941169184,
"density_atomic": 0.07541480216000171,
"volume": 66.29998165866549,
"volume_molar": 7.985356438678036,
"formula_full": "La1 W1 N3",
"formula_reduced": "LaWN3",
"formula_anonymous": "ABC3",
"energy": -48.89885386,
"energy_per_atom": -9.779770772000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.81585386,
"band_gap": 0.7063999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.305000Z",
"spacegroup": 160
},
{
"id": "mp-989595",
"created_at": "2022-09-04T14:40:26.383364Z",
"structure_string": "Cs1 Rb2 In1 F6\n1.0\n0.000000 4.899492 4.899492\n4.899492 0.000000 4.899492\n4.899492 4.899492 0.000000\nCs Rb In F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.784945 0.215055 0.215055 F\n0.215055 0.215055 0.784945 F\n0.215055 0.784945 0.784945 F\n0.215055 0.784945 0.215055 F\n0.784945 0.215055 0.784945 F\n0.784945 0.784945 0.215055 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"In",
"F"
],
"chemical_system": "Cs-F-In-Rb",
"density": 3.760169680915772,
"density_atomic": 0.04251251965203432,
"volume": 235.22482510681948,
"volume_molar": 14.165570070396488,
"formula_full": "Cs1 Rb2 In1 F6",
"formula_reduced": "CsRb2InF6",
"formula_anonymous": "ABC2D6",
"energy": -46.27417139000001,
"energy_per_atom": -4.627417139,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.50217139,
"band_gap": 4.8289,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0192242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.816000Z",
"spacegroup": 225
},
{
"id": "mp-989594",
"created_at": "2022-09-04T14:43:13.922870Z",
"structure_string": "Cs2 Na1 Ga1 H6\n1.0\n0.000000 4.305440 4.305440\n4.305440 0.000000 4.305440\n4.305440 4.305440 0.000000\nCs Na Ga H\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 Ga\n0.209875 0.790125 0.790125 H\n0.209875 0.790125 0.209875 H\n0.790125 0.209875 0.790125 H\n0.790125 0.790125 0.209875 H\n0.209875 0.209875 0.790125 H\n0.790125 0.209875 0.209875 H\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Ga",
"H"
],
"chemical_system": "Cs-Ga-H-Na",
"density": 3.792704179322304,
"density_atomic": 0.06264946696944397,
"volume": 159.61827743685834,
"volume_molar": 9.61243734593493,
"formula_full": "Cs2 Na1 Ga1 H6",
"formula_reduced": "Cs2NaGaH6",
"formula_anonymous": "ABC2D6",
"energy": -28.65800009,
"energy_per_atom": -2.865800009,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.58400009,
"band_gap": 1.0896,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.416000Z",
"spacegroup": 225
},
{
"id": "mp-989593",
"created_at": "2022-09-04T14:42:43.156648Z",
"structure_string": "La2 Tc2 N6\n1.0\n4.819190 -2.810690 0.000000\n4.819190 2.810690 0.000000\n3.179915 0.000000 4.583963\nLa Tc N\n2 2 6\ndirect\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Tc\n0.703350 0.250000 0.796650 N\n0.296650 0.750000 0.203350 N\n0.750000 0.203350 0.296650 N\n0.796650 0.703350 0.250000 N\n0.203350 0.296650 0.750000 N\n0.250000 0.796650 0.703350 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Tc",
"N"
],
"chemical_system": "La-N-Tc",
"density": 7.45949325650651,
"density_atomic": 0.08052707108293641,
"volume": 124.18184177716836,
"volume_molar": 7.478405310181564,
"formula_full": "La2 Tc2 N6",
"formula_reduced": "LaTcN3",
"formula_anonymous": "ABC3",
"energy": -88.42234126999999,
"energy_per_atom": -8.842234127,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.25634127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.070000Z",
"spacegroup": 167
},
{
"id": "mp-989592",
"created_at": "2022-09-04T14:41:02.931382Z",
"structure_string": "Sr6 Sn2 N1 F1\n1.0\n0.000000 5.253627 5.253627\n5.253627 0.000000 5.253627\n5.253627 5.253627 0.000000\nSr Sn N F\n6 2 1 1\ndirect\n0.241538 0.758462 0.758462 Sr\n0.241538 0.758462 0.241538 Sr\n0.758462 0.241538 0.758462 Sr\n0.758462 0.758462 0.241538 Sr\n0.241538 0.241538 0.758462 Sr\n0.758462 0.241538 0.241538 Sr\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Sn",
"N",
"F"
],
"chemical_system": "F-N-Sn-Sr",
"density": 4.558622442979444,
"density_atomic": 0.03448198817333922,
"volume": 290.0064796069908,
"volume_molar": 17.464598415053683,
"formula_full": "Sr6 Sn2 N1 F1",
"formula_reduced": "Sr6Sn2NF",
"formula_anonymous": "ABC2D6",
"energy": -40.49970947,
"energy_per_atom": -4.049970947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.03770947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.765000Z",
"spacegroup": 225
}
]
}