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=12180",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12178",
"results": [
{
"id": "mp-1317973",
"created_at": "2022-09-04T14:42:54.573325Z",
"structure_string": "Ca2 V4 O8\n1.0\n5.466766 0.000149 -2.870042\n-1.506875 5.254786 -2.870360\n-0.144257 -0.191804 6.366450\nCa V O\n2 4 8\ndirect\n0.375028 0.624890 0.749971 Ca\n0.624971 0.375109 0.250028 Ca\n0.000001 0.000003 0.500000 V\n0.999999 0.499997 0.999998 V\n0.500003 0.000006 0.500004 V\n0.000002 0.000002 0.000002 V\n0.770739 0.803372 0.541587 O\n0.761946 0.229184 0.958319 O\n0.196515 0.229129 0.958319 O\n0.229260 0.196627 0.458412 O\n0.229152 0.761970 0.458314 O\n0.238053 0.770814 0.041680 O\n0.770847 0.238028 0.541685 O\n0.803485 0.770869 0.041681 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.867192910369449,
"density_atomic": 0.07915253862794216,
"volume": 176.8736700386482,
"volume_molar": 7.608272412218101,
"formula_full": "Ca2 V4 O8",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
"energy": -118.7508723,
"energy_per_atom": -8.482205164285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.4548723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9969264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.599000Z",
"spacegroup": 141
},
{
"id": "mp-867837",
"created_at": "2022-09-04T14:42:54.594482Z",
"structure_string": "Be1 Cr1 Ru2\n1.0\n0.000000 2.888095 2.888095\n2.888095 0.000000 2.888095\n2.888095 2.888095 0.000000\nBe Cr Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Cr",
"Ru"
],
"chemical_system": "Be-Cr-Ru",
"density": 9.069539086866891,
"density_atomic": 0.08302245504047656,
"volume": 48.1797364104669,
"volume_molar": 7.253628861088219,
"formula_full": "Be1 Cr1 Ru2",
"formula_reduced": "BeCrRu2",
"formula_anonymous": "ABC2",
"energy": -32.51288638,
"energy_per_atom": -8.128221595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.51288638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.967000Z",
"spacegroup": 225
},
{
"id": "mp-1188357",
"created_at": "2022-09-04T14:42:54.626696Z",
"structure_string": "La10 P2 Pb6\n1.0\n4.830423 -8.366538 0.000000\n4.830423 8.366538 0.000000\n0.000000 0.000000 7.321271\nLa P Pb\n10 2 6\ndirect\n0.763832 0.763832 0.250000 La\n0.236168 0.000000 0.250000 La\n0.000000 0.236168 0.250000 La\n0.236168 0.236168 0.750000 La\n0.763832 0.000000 0.750000 La\n0.000000 0.763832 0.750000 La\n0.666667 0.333333 0.500000 La\n0.333333 0.666667 0.500000 La\n0.333333 0.666667 0.000000 La\n0.666667 0.333333 0.000000 La\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.401917 0.401917 0.250000 Pb\n0.598083 0.000000 0.250000 Pb\n0.000000 0.598083 0.250000 Pb\n0.598083 0.598083 0.750000 Pb\n0.401917 0.000000 0.750000 Pb\n0.000000 0.401917 0.750000 Pb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"P",
"Pb"
],
"chemical_system": "La-P-Pb",
"density": 7.560175163012944,
"density_atomic": 0.03041760915411389,
"volume": 591.7624856313059,
"volume_molar": 19.798205471995562,
"formula_full": "La10 P2 Pb6",
"formula_reduced": "La5PPb3",
"formula_anonymous": "AB3C5",
"energy": -97.99129363,
"energy_per_atom": -5.443960757222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.99129363,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0244914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.465000Z",
"spacegroup": 193
},
{
"id": "mp-24237",
"created_at": "2022-09-04T14:42:54.691307Z",
"structure_string": "Sc1 H2\n1.0\n0.000000 2.390000 2.390000\n2.390000 0.000000 2.390000\n2.390000 2.390000 0.000000\nSc H\n1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sc",
"H"
],
"chemical_system": "H-Sc",
"density": 2.8566861422269403,
"density_atomic": 0.10987466304187711,
"volume": 27.303838000000002,
"volume_molar": 5.48091852414123,
"formula_full": "Sc1 H2",
"formula_reduced": "ScH2",
"formula_anonymous": "AB2",
"energy": -15.47014166,
"energy_per_atom": -5.156713886666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.11214166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.103000Z",
"spacegroup": 225
},
{
"id": "mp-1188136",
"created_at": "2022-09-04T14:42:54.637603Z",
"structure_string": "Ce4 B8 Ru4\n1.0\n0.000000 -5.382268 0.000000\n-5.930434 0.000000 0.000000\n0.000000 0.000000 -6.483914\nCe B Ru\n4 8 4\ndirect\n0.750000 0.500025 0.155777 Ce\n0.750000 0.000025 0.344223 Ce\n0.250000 0.499975 0.844223 Ce\n0.250000 0.999975 0.655777 Ce\n0.910688 0.122960 0.962365 B\n0.589312 0.622960 0.537635 B\n0.410688 0.877040 0.037635 B\n0.089312 0.377040 0.462365 B\n0.089312 0.877040 0.037635 B\n0.410688 0.377040 0.462365 B\n0.589312 0.122960 0.962365 B\n0.910688 0.622960 0.537635 B\n0.750000 0.309342 0.684786 Ru\n0.750000 0.809342 0.815214 Ru\n0.250000 0.690658 0.315214 Ru\n0.250000 0.190658 0.184786 Ru\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"B",
"Ru"
],
"chemical_system": "B-Ce-Ru",
"density": 8.43448612739916,
"density_atomic": 0.07730915758274974,
"volume": 206.9612514257966,
"volume_molar": 7.789686174699361,
"formula_full": "Ce4 B8 Ru4",
"formula_reduced": "CeB2Ru",
"formula_anonymous": "ABC2",
"energy": -123.62603849,
"energy_per_atom": -7.726627405625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.62603849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.408000Z",
"spacegroup": 62
},
{
"id": "mp-1212111",
"created_at": "2022-09-04T14:42:54.654998Z",
"structure_string": "La12 In1 Co6\n1.0\n-5.079003 -5.079003 5.079003\n-5.079003 5.079003 -5.079003\n5.079003 -5.079003 -5.079003\nLa In Co\n12 1 6\ndirect\n0.811443 0.689984 0.501427 La\n0.188557 0.310016 0.498573 La\n0.188557 0.689984 0.878541 La\n0.811443 0.310016 0.121459 La\n0.689984 0.501427 0.811443 La\n0.310016 0.498573 0.188557 La\n0.689984 0.878541 0.188557 La\n0.310016 0.121459 0.811443 La\n0.501427 0.811443 0.689984 La\n0.498573 0.188557 0.310016 La\n0.121459 0.811443 0.310016 La\n0.878541 0.188557 0.689984 La\n0.000000 0.000000 0.000000 In\n0.882864 0.382864 0.500000 Co\n0.117136 0.617136 0.500000 Co\n0.382864 0.500000 0.882864 Co\n0.617136 0.500000 0.117136 Co\n0.500000 0.882864 0.382864 Co\n0.500000 0.117136 0.617136 Co\n",
"nsites": 19,
"nelements": 3,
"elements": [
"La",
"In",
"Co"
],
"chemical_system": "Co-In-La",
"density": 6.765643375032098,
"density_atomic": 0.036254189591832714,
"volume": 524.0773608212246,
"volume_molar": 16.610882294709075,
"formula_full": "La12 In1 Co6",
"formula_reduced": "La12InCo6",
"formula_anonymous": "AB6C12",
"energy": -107.87663138,
"energy_per_atom": -5.677717441052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.87663138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7601573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.337000Z",
"spacegroup": 204
},
{
"id": "mp-1100781",
"created_at": "2022-09-04T14:42:54.656552Z",
"structure_string": "Zr1 Zn1 Ni2\n1.0\n0.000000 3.060029 3.060029\n3.060029 0.000000 3.060029\n3.060029 3.060029 0.000000\nZr Zn Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Ni"
],
"chemical_system": "Ni-Zn-Zr",
"density": 7.94007162046587,
"density_atomic": 0.06979966989166628,
"volume": 57.30686128184082,
"volume_molar": 8.627749628825987,
"formula_full": "Zr1 Zn1 Ni2",
"formula_reduced": "ZrZnNi2",
"formula_anonymous": "ABC2",
"energy": -22.93882116,
"energy_per_atom": -5.73470529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.93882116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.470000Z",
"spacegroup": 225
},
{
"id": "mp-1183306",
"created_at": "2022-09-04T14:42:54.657650Z",
"structure_string": "Al2 Rh6\n1.0\n2.732550 -4.732915 0.000000\n2.732550 4.732915 0.000000\n0.000000 0.000000 4.375965\nAl Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.167707 0.335415 0.250000 Rh\n0.664585 0.832293 0.250000 Rh\n0.167707 0.832293 0.250000 Rh\n0.832293 0.664585 0.750000 Rh\n0.335415 0.167707 0.750000 Rh\n0.832293 0.167707 0.750000 Rh\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"Rh"
],
"chemical_system": "Al-Rh",
"density": 9.84979607564759,
"density_atomic": 0.07067882635563785,
"volume": 113.18807077732217,
"volume_molar": 8.520431182173459,
"formula_full": "Al2 Rh6",
"formula_reduced": "AlRh3",
"formula_anonymous": "AB3",
"energy": -55.45564972,
"energy_per_atom": -6.931956215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.45564972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.929000Z",
"spacegroup": 194
},
{
"id": "mp-570287",
"created_at": "2022-09-04T14:42:54.670095Z",
"structure_string": "Ta10 Si6\n1.0\n-5.004676 5.004676 2.563534\n5.004676 -5.004676 2.563534\n5.004676 5.004676 -2.563534\nTa Si\n10 6\ndirect\n0.279832 0.575006 0.854838 Ta\n0.250000 0.750000 0.500000 Ta\n0.220168 0.075006 0.295173 Ta\n0.779832 0.924994 0.704827 Ta\n0.750000 0.250000 0.500000 Ta\n0.575006 0.720168 0.295173 Ta\n0.720168 0.424994 0.145162 Ta\n0.075006 0.779832 0.854838 Ta\n0.424994 0.279832 0.704827 Ta\n0.924994 0.220168 0.145162 Ta\n0.665573 0.165573 0.831146 Si\n0.750000 0.750000 0.000000 Si\n0.834427 0.665573 0.500000 Si\n0.334427 0.834427 0.168854 Si\n0.250000 0.250000 0.000000 Si\n0.165573 0.334427 0.500000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ta",
"Si"
],
"chemical_system": "Si-Ta",
"density": 12.788587452501432,
"density_atomic": 0.06229726435642297,
"volume": 256.8331076057976,
"volume_molar": 9.666782036439622,
"formula_full": "Ta10 Si6",
"formula_reduced": "Ta5Si3",
"formula_anonymous": "A3B5",
"energy": -159.78616747,
"energy_per_atom": -9.986635466875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.21216747,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.679000Z",
"spacegroup": 140
},
{
"id": "mp-1186349",
"created_at": "2022-09-04T14:42:54.670135Z",
"structure_string": "Np1 Si1 O3\n1.0\n3.782846 0.000000 0.000000\n0.000000 3.782846 0.000000\n0.000000 0.000000 3.782846\nNp Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"Si",
"O"
],
"chemical_system": "Np-O-Si",
"density": 9.604031385652947,
"density_atomic": 0.09236640056292783,
"volume": 54.13223823303124,
"volume_molar": 6.519839165863355,
"formula_full": "Np1 Si1 O3",
"formula_reduced": "NpSiO3",
"formula_anonymous": "ABC3",
"energy": -45.84313951,
"energy_per_atom": -9.168627902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.78213951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6133301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.973000Z",
"spacegroup": 221
},
{
"id": "mp-1179748",
"created_at": "2022-09-04T14:42:54.687699Z",
"structure_string": "Rb2 Hg2 C4 N4 Cl2 O2\n1.0\n2.467003 -8.987314 0.000000\n2.467003 8.987314 0.000000\n0.000000 0.000000 11.009489\nRb Hg C N Cl O\n2 2 4 4 2 2\ndirect\n0.276365 0.723635 0.250000 Rb\n0.723635 0.276365 0.750000 Rb\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.887303 0.112697 0.525922 C\n0.112697 0.887303 0.474078 C\n0.887303 0.112697 0.974078 C\n0.112697 0.887303 0.025922 C\n0.822541 0.177459 0.535079 N\n0.177459 0.822541 0.464922 N\n0.822541 0.177459 0.964922 N\n0.177459 0.822541 0.035079 N\n0.946953 0.053047 0.250000 Cl\n0.053047 0.946953 0.750000 Cl\n0.674414 0.325586 0.250000 O\n0.325586 0.674414 0.750000 O\n",
"nsites": 16,
"nelements": 6,
"elements": [
"Rb",
"Hg",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Hg-N-O-Rb",
"density": 2.6499640175246237,
"density_atomic": 0.0327735308177146,
"volume": 488.19884830204967,
"volume_molar": 18.375013645905188,
"formula_full": "Rb2 Hg2 C4 N4 Cl2 O2",
"formula_reduced": "RbHgC2N2ClO",
"formula_anonymous": "ABCDE2F2",
"energy": -85.92617597,
"energy_per_atom": -5.370385998125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.88017597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7129126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.700000Z",
"spacegroup": 63
},
{
"id": "mp-1186269",
"created_at": "2022-09-04T14:42:54.768883Z",
"structure_string": "Nd3 Hf1\n1.0\n5.000529 0.000000 0.000000\n0.000000 5.000529 0.000000\n0.000000 0.000000 5.000529\nNd Hf\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 Hf\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Hf"
],
"chemical_system": "Hf-Nd",
"density": 8.117007758199229,
"density_atomic": 0.031989845348799964,
"volume": 125.03967919776305,
"volume_molar": 18.825163717854323,
"formula_full": "Nd3 Hf1",
"formula_reduced": "Nd3Hf",
"formula_anonymous": "AB3",
"energy": -23.46900546,
"energy_per_atom": -5.867251365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.46900546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.278000Z",
"spacegroup": 221
}
]
}