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=volume_molar&page=10226",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=10224",
"results": [
{
"id": "mp-1226810",
"created_at": "2022-09-04T14:43:49.968269Z",
"structure_string": "Cd1 Ga2 Se2 S2\n1.0\n5.838012 0.085487 0.000000\n0.085234 5.734173 0.000000\n2.961623 2.909830 5.317637\nCd Ga Se S\n1 2 2 2\ndirect\n0.003677 0.003677 0.992646 Cd\n0.745758 0.245758 0.508483 Ga\n0.504713 0.504713 0.990573 Ga\n0.586692 0.604977 0.274071 Se\n0.139237 0.120952 0.274071 Se\n0.855595 0.394481 0.730078 S\n0.414328 0.875442 0.730078 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Cd",
"Ga",
"Se",
"S"
],
"chemical_system": "Cd-Ga-S-Se",
"density": 4.421628971812413,
"density_atomic": 0.03933128323946526,
"volume": 177.97537795502575,
"volume_molar": 15.311325397990945,
"formula_full": "Cd1 Ga2 Se2 S2",
"formula_reduced": "CdGa2(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy": -28.73707743,
"energy_per_atom": -4.105296775714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.78707743,
"band_gap": 1.6405,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.886000Z",
"spacegroup": 5
},
{
"id": "mp-1017478",
"created_at": "2022-09-04T14:45:27.803200Z",
"structure_string": "La2 Mg12 Cd2\n1.0\n5.167138 0.000000 0.000000\n0.000000 6.744458 0.000000\n0.000000 0.000000 11.673125\nLa Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.330970 La\n0.000000 0.000000 0.830970 La\n0.000000 0.254914 0.080562 Mg\n0.000000 0.745086 0.080562 Mg\n0.000000 0.500000 0.837261 Mg\n0.500000 0.262274 0.921809 Mg\n0.500000 0.737726 0.921809 Mg\n0.500000 0.500000 0.667107 Mg\n0.000000 0.754914 0.580562 Mg\n0.000000 0.245086 0.580562 Mg\n0.000000 0.000000 0.337261 Mg\n0.500000 0.762274 0.421809 Mg\n0.500000 0.237726 0.421809 Mg\n0.500000 0.000000 0.167107 Mg\n0.500000 0.500000 0.159921 Cd\n0.500000 0.000000 0.659921 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Cd"
],
"chemical_system": "Cd-La-Mg",
"density": 3.242242905977798,
"density_atomic": 0.03933106728035579,
"volume": 406.8030975602669,
"volume_molar": 15.311409469449625,
"formula_full": "La2 Mg12 Cd2",
"formula_reduced": "LaMg6Cd",
"formula_anonymous": "ABC6",
"energy": -31.27713143,
"energy_per_atom": -1.954820714375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.27713143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.552000Z",
"spacegroup": 38
},
{
"id": "mp-998918",
"created_at": "2022-09-04T14:42:24.376085Z",
"structure_string": "Tl1 Fe1 Se2\n1.0\n-1.886803 1.886803 7.141869\n1.886803 -1.886803 7.141869\n1.886803 1.886803 -7.141869\nTl Fe Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.250000 0.750000 0.500000 Fe\n0.647909 0.647909 0.000000 Se\n0.352091 0.352091 0.000000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-Tl",
"density": 6.827385816009002,
"density_atomic": 0.039331001389738815,
"volume": 101.70094476779765,
"volume_molar": 15.311435120416574,
"formula_full": "Tl1 Fe1 Se2",
"formula_reduced": "TlFeSe2",
"formula_anonymous": "ABC2",
"energy": -19.42763923,
"energy_per_atom": -4.8569098075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.48363923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7689495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.198000Z",
"spacegroup": 119
},
{
"id": "mp-20566",
"created_at": "2022-09-04T14:45:21.867502Z",
"structure_string": "Mg1 In3\n1.0\n4.667760 0.000000 0.000000\n0.000000 4.667760 0.000000\n0.000000 0.000000 4.667760\nMg In\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 6.020965960727456,
"density_atomic": 0.03933095006679131,
"volume": 101.7010774773366,
"volume_molar": 15.311455100304666,
"formula_full": "Mg1 In3",
"formula_reduced": "MgIn3",
"formula_anonymous": "AB3",
"energy": -9.90879206,
"energy_per_atom": -2.477198015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.90879206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002053,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.099000Z",
"spacegroup": 221
},
{
"id": "mp-17324",
"created_at": "2022-09-04T14:46:07.921446Z",
"structure_string": "Zr4 Sn4 S12\n1.0\n3.753871 0.000000 0.000000\n0.000000 9.572513 0.000000\n0.000000 0.000000 14.151665\nZr Sn S\n4 4 12\ndirect\n0.250000 0.157587 0.952584 Zr\n0.750000 0.842413 0.047416 Zr\n0.250000 0.657587 0.547416 Zr\n0.750000 0.342413 0.452584 Zr\n0.750000 0.444468 0.834042 Sn\n0.250000 0.555532 0.165958 Sn\n0.750000 0.944468 0.665958 Sn\n0.250000 0.055532 0.334042 Sn\n0.250000 0.010635 0.106569 S\n0.750000 0.989365 0.893431 S\n0.250000 0.510635 0.393431 S\n0.750000 0.489365 0.606569 S\n0.750000 0.323264 0.007929 S\n0.250000 0.676736 0.992071 S\n0.750000 0.823264 0.492071 S\n0.250000 0.176736 0.507929 S\n0.750000 0.233606 0.287312 S\n0.250000 0.766394 0.712688 S\n0.750000 0.733606 0.212688 S\n0.250000 0.266394 0.787312 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"Sn",
"S"
],
"chemical_system": "S-Sn-Zr",
"density": 3.9985332635709985,
"density_atomic": 0.03932938427115395,
"volume": 508.52563218664363,
"volume_molar": 15.312064685479774,
"formula_full": "Zr4 Sn4 S12",
"formula_reduced": "ZrSnS3",
"formula_anonymous": "ABC3",
"energy": -127.82974626,
"energy_per_atom": -6.391487313,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.79374626,
"band_gap": 0.9944000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.088000Z",
"spacegroup": 62
},
{
"id": "mp-1104820",
"created_at": "2022-09-04T14:44:07.824508Z",
"structure_string": "Ho10 Ru4\n1.0\n0.000000 6.301741 0.000000\n0.001463 0.000000 7.268312\n7.771535 -3.150871 -0.982438\nHo Ru\n10 4\ndirect\n0.977778 0.915678 0.186541 Ho\n0.791237 0.584322 0.813459 Ho\n0.022222 0.084322 0.813459 Ho\n0.208763 0.415678 0.186541 Ho\n0.641016 0.814566 0.435214 Ho\n0.205802 0.685434 0.564786 Ho\n0.358984 0.185434 0.564786 Ho\n0.794198 0.314566 0.435214 Ho\n0.418767 0.750000 0.000000 Ho\n0.581233 0.250000 0.000000 Ho\n0.822471 0.576002 0.219963 Ru\n0.602508 0.923998 0.780037 Ru\n0.177529 0.423998 0.780037 Ru\n0.397492 0.076002 0.219963 Ru\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ho",
"Ru"
],
"chemical_system": "Ho-Ru",
"density": 9.579645343265685,
"density_atomic": 0.039329286386422156,
"volume": 355.9688284818025,
"volume_molar": 15.312102794926515,
"formula_full": "Ho10 Ru4",
"formula_reduced": "Ho5Ru2",
"formula_anonymous": "A2B5",
"energy": -88.16083967,
"energy_per_atom": -6.297202833571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.16083967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023114,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.391000Z",
"spacegroup": 15
},
{
"id": "mp-1232191",
"created_at": "2022-09-04T14:46:35.130647Z",
"structure_string": "Tm4 Mg4 S12\n1.0\n6.994422 0.000000 -2.896384\n0.000000 11.561770 0.000000\n-1.586679 0.000000 6.945426\nTm Mg S\n4 4 12\ndirect\n0.027457 0.000000 0.246589 Tm\n0.972543 0.000000 0.753411 Tm\n0.527457 0.500000 0.246589 Tm\n0.472543 0.500000 0.753411 Tm\n0.000000 0.339640 0.000000 Mg\n0.000000 0.660360 0.000000 Mg\n0.500000 0.839640 0.000000 Mg\n0.500000 0.160360 0.000000 Mg\n0.225975 0.149205 0.146784 S\n0.774025 0.850795 0.853216 S\n0.774025 0.149205 0.853216 S\n0.225975 0.850795 0.146784 S\n0.725975 0.649205 0.146784 S\n0.274025 0.350795 0.853216 S\n0.274025 0.649205 0.853216 S\n0.725975 0.350795 0.146784 S\n0.293611 0.000000 0.701734 S\n0.706389 0.000000 0.298266 S\n0.793611 0.500000 0.701734 S\n0.206389 0.500000 0.298266 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"S"
],
"chemical_system": "Mg-S-Tm",
"density": 3.7804523254428135,
"density_atomic": 0.03932917267822891,
"volume": 508.5283680800948,
"volume_molar": 15.312147065157113,
"formula_full": "Tm4 Mg4 S12",
"formula_reduced": "TmMgS3",
"formula_anonymous": "ABC3",
"energy": -105.06507571,
"energy_per_atom": -5.2532537855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.02907571,
"band_gap": 0.2669000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9990781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.942000Z",
"spacegroup": 12
},
{
"id": "mp-1206531",
"created_at": "2022-09-04T14:46:39.466819Z",
"structure_string": "Sr2 Cl2 O2\n1.0\n2.136210 -3.700025 0.000000\n2.136210 3.700025 0.000000\n0.000000 0.000000 9.650737\nSr Cl O\n2 2 2\ndirect\n0.666667 0.333333 0.439128 Sr\n0.333333 0.666667 0.939128 Sr\n0.666667 0.333333 0.749150 Cl\n0.333333 0.666667 0.249150 Cl\n0.000000 0.000000 0.984533 O\n0.000000 0.000000 0.484533 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Sr",
"density": 3.027477778875559,
"density_atomic": 0.039328933717534154,
"volume": 152.55943736214235,
"volume_molar": 15.312240101020405,
"formula_full": "Sr2 Cl2 O2",
"formula_reduced": "SrClO",
"formula_anonymous": "ABC",
"energy": -30.775906379999995,
"energy_per_atom": -5.1293177299999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.17390638,
"band_gap": 0.7333,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.487000Z",
"spacegroup": 186
},
{
"id": "mp-1079607",
"created_at": "2022-09-04T14:43:48.575896Z",
"structure_string": "Li2 La2 Sn4\n1.0\n2.308542 -9.632370 0.000000\n2.308542 9.632370 0.000000\n0.000000 0.000000 4.573929\nLi La Sn\n2 2 4\ndirect\n0.676838 0.323162 0.250000 Li\n0.323162 0.676838 0.750000 Li\n0.894568 0.105432 0.250000 La\n0.105432 0.894569 0.750000 La\n0.544056 0.455944 0.250000 Sn\n0.455944 0.544056 0.750000 Sn\n0.248591 0.751409 0.250000 Sn\n0.751409 0.248591 0.750000 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"La",
"Sn"
],
"chemical_system": "La-Li-Sn",
"density": 6.257337337082507,
"density_atomic": 0.039327798478939954,
"volume": 203.41845486937189,
"volume_molar": 15.312682105063312,
"formula_full": "Li2 La2 Sn4",
"formula_reduced": "LiLaSn2",
"formula_anonymous": "ABC2",
"energy": -34.80406409,
"energy_per_atom": -4.35050801125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.80406409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.543000Z",
"spacegroup": 63
},
{
"id": "mp-1207953",
"created_at": "2022-09-04T14:47:15.086003Z",
"structure_string": "Tm10 Ge4 Sb4\n1.0\n3.905204 -7.481872 0.000000\n3.905204 7.481872 0.000000\n0.000000 0.000000 7.832515\nTm Ge Sb\n10 4 4\ndirect\n0.036795 0.291179 0.336565 Tm\n0.963205 0.708821 0.663435 Tm\n0.463205 0.208821 0.836565 Tm\n0.791179 0.536795 0.163435 Tm\n0.536795 0.791179 0.163435 Tm\n0.208821 0.463205 0.836565 Tm\n0.708821 0.963205 0.663435 Tm\n0.291179 0.036795 0.336565 Tm\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.361315 0.361315 0.137812 Ge\n0.638685 0.638685 0.862188 Ge\n0.138685 0.138685 0.637812 Ge\n0.861315 0.861315 0.362188 Ge\n0.794864 0.205136 0.000000 Sb\n0.205136 0.794864 0.000000 Sb\n0.705136 0.294864 0.500000 Sb\n0.294864 0.705136 0.500000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tm",
"Ge",
"Sb"
],
"chemical_system": "Ge-Sb-Tm",
"density": 8.949995637192707,
"density_atomic": 0.03932667912430354,
"volume": 457.70455072256937,
"volume_molar": 15.313117949688182,
"formula_full": "Tm10 Ge4 Sb4",
"formula_reduced": "Tm5(GeSb)2",
"formula_anonymous": "A2B2C5",
"energy": -97.37108966,
"energy_per_atom": -5.409504981111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.60308966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5212252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.616000Z",
"spacegroup": 64
},
{
"id": "mp-1185916",
"created_at": "2022-09-04T14:43:17.559158Z",
"structure_string": "Mg2 In4\n1.0\n1.616963 -8.437802 0.000000\n1.616963 8.437802 0.000000\n0.000000 0.000000 5.591347\nMg In\n2 4\ndirect\n0.610121 0.389879 0.250000 Mg\n0.389879 0.610121 0.750000 Mg\n0.275891 0.724109 0.250000 In\n0.945862 0.054138 0.250000 In\n0.724109 0.275891 0.750000 In\n0.054138 0.945862 0.750000 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 5.527593087401641,
"density_atomic": 0.03932560356284247,
"volume": 152.57235633807824,
"volume_molar": 15.313536765879757,
"formula_full": "Mg2 In4",
"formula_reduced": "MgIn2",
"formula_anonymous": "AB2",
"energy": -14.1684718,
"energy_per_atom": -2.3614119666666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.1684718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.471000Z",
"spacegroup": 63
},
{
"id": "mp-866133",
"created_at": "2022-09-04T14:41:56.686641Z",
"structure_string": "Lu2 Tl1 Cd1\n1.0\n0.000000 3.704989 3.704989\n3.704989 0.000000 3.704989\n3.704989 3.704989 0.000000\nLu Tl Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Tl",
"Cd"
],
"chemical_system": "Cd-Lu-Tl",
"density": 10.884468395827392,
"density_atomic": 0.039325044879658405,
"volume": 101.71634926903981,
"volume_molar": 15.313754322287021,
"formula_full": "Lu2 Tl1 Cd1",
"formula_reduced": "Lu2TlCd",
"formula_anonymous": "ABC2",
"energy": -13.45173719,
"energy_per_atom": -3.3629342975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.45173719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.329000Z",
"spacegroup": 225
}
]
}