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=energy_above_hull&page=11570",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=11568",
"results": [
{
"id": "mp-5327",
"created_at": "2022-09-04T14:47:16.938510Z",
"structure_string": "Na4 U1 O5\n1.0\n-3.849732 3.849732 2.326676\n3.849732 -3.849732 2.326676\n3.849732 3.849732 -2.326676\nNa U O\n4 1 5\ndirect\n0.802242 0.396654 0.198897 Na\n0.197758 0.603346 0.801103 Na\n0.603346 0.802242 0.405588 Na\n0.396654 0.197758 0.594412 Na\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 O\n0.746409 0.075053 0.821462 O\n0.253591 0.924947 0.178538 O\n0.924947 0.746409 0.671356 O\n0.075053 0.253591 0.328644 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"U",
"O"
],
"chemical_system": "Na-O-U",
"density": 4.935829575491159,
"density_atomic": 0.07250085104348168,
"volume": 137.9294153940703,
"volume_molar": 8.306303544476023,
"formula_full": "Na4 U1 O5",
"formula_reduced": "Na4UO5",
"formula_anonymous": "AB4C5",
"energy": -68.19793776,
"energy_per_atom": -6.819793776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.76293776,
"band_gap": 2.1446,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.138000Z",
"spacegroup": 87
},
{
"id": "mp-1097339",
"created_at": "2022-09-04T14:47:17.017798Z",
"structure_string": "Cd1 In2 Bi1\n1.0\n-5.712744 6.150606 8.683020\n5.712744 -6.150606 8.683020\n5.712744 6.150606 -8.683020\nCd In Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.257404 0.257404 In\n0.000000 0.742596 0.742596 In\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"In",
"Bi"
],
"chemical_system": "Bi-Cd-In",
"density": 0.7497713290808158,
"density_atomic": 0.003277679827244395,
"volume": 1220.3754517911143,
"volume_molar": 183.7318187683671,
"formula_full": "Cd1 In2 Bi1",
"formula_reduced": "CdIn2Bi",
"formula_anonymous": "ABC2",
"energy": -6.94822849,
"energy_per_atom": -1.7370571225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.94822849,
"band_gap": 0.0186999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.961000Z",
"spacegroup": 71
},
{
"id": "mp-1220293",
"created_at": "2022-09-04T14:47:17.048709Z",
"structure_string": "Nd2 Cu1 Si3 Rh2\n1.0\n2.120622 -8.540102 0.000000\n2.120622 8.540102 0.000000\n0.000000 0.000000 4.125421\nNd Cu Si Rh\n2 1 3 2\ndirect\n0.896195 0.103805 0.000000 Nd\n0.108184 0.891816 0.500000 Nd\n0.667732 0.332268 0.000000 Cu\n0.318720 0.681280 0.500000 Si\n0.534709 0.465291 0.000000 Si\n0.463001 0.536999 0.500000 Si\n0.255265 0.744735 0.000000 Rh\n0.756194 0.243806 0.500000 Rh\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Nd",
"Cu",
"Si",
"Rh"
],
"chemical_system": "Cu-Nd-Rh-Si",
"density": 7.135517661679156,
"density_atomic": 0.05353840096738933,
"volume": 149.42545640974345,
"volume_molar": 11.248264145333993,
"formula_full": "Nd2 Cu1 Si3 Rh2",
"formula_reduced": "Nd2CuSi3Rh2",
"formula_anonymous": "AB2C2D3",
"energy": -50.0639391,
"energy_per_atom": -6.2579923875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.2769391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.747000Z",
"spacegroup": 38
},
{
"id": "mp-22563",
"created_at": "2022-09-04T14:47:17.049777Z",
"structure_string": "Gd2 Lu6 S12\n1.0\n3.899066 0.000000 0.000000\n0.000000 10.899046 0.000000\n0.000000 3.617334 10.539409\nGd Lu S\n2 6 12\ndirect\n0.250000 0.453082 0.193680 Gd\n0.750000 0.546918 0.806320 Gd\n0.750000 0.937801 0.667220 Lu\n0.250000 0.062199 0.332780 Lu\n0.750000 0.181287 0.998444 Lu\n0.250000 0.818713 0.001556 Lu\n0.250000 0.339344 0.585639 Lu\n0.750000 0.660656 0.414361 Lu\n0.750000 0.615522 0.036459 S\n0.250000 0.384478 0.963541 S\n0.750000 0.977076 0.887675 S\n0.250000 0.022924 0.112325 S\n0.750000 0.304717 0.749215 S\n0.250000 0.695283 0.250785 S\n0.750000 0.238521 0.226433 S\n0.250000 0.761479 0.773567 S\n0.250000 0.581737 0.594504 S\n0.750000 0.418263 0.405496 S\n0.250000 0.104579 0.560431 S\n0.750000 0.895421 0.439569 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Gd",
"Lu",
"S"
],
"chemical_system": "Gd-Lu-S",
"density": 6.484760445116166,
"density_atomic": 0.044654441825901114,
"volume": 447.883775548602,
"volume_molar": 13.486095702369637,
"formula_full": "Gd2 Lu6 S12",
"formula_reduced": "Gd(LuS2)3",
"formula_anonymous": "AB3C6",
"energy": -152.31144757,
"energy_per_atom": -7.6155723785000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.27544757,
"band_gap": 1.0029,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0632488,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.656000Z",
"spacegroup": 11
},
{
"id": "mp-1029952",
"created_at": "2022-09-04T14:47:17.050455Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.730066 -2.996563 0.000000\n1.730066 2.996563 0.000000\n0.000000 0.000000 39.261307\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.329113 Te\n0.000000 0.000000 0.704804 Te\n0.333333 0.666667 0.046886 Te\n0.333333 0.666667 0.140879 Te\n0.000000 0.000000 0.234593 Te\n0.000000 0.000000 0.610204 Te\n0.000000 0.000000 0.093865 Mo\n0.000000 0.000000 0.469664 Mo\n0.333333 0.666667 0.281869 W\n0.333333 0.666667 0.657547 W\n0.333333 0.666667 0.431797 S\n0.333333 0.666667 0.507526 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.667103891851468,
"density_atomic": 0.02947816281703659,
"volume": 407.0810000772751,
"volume_molar": 20.429159026557677,
"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy": -81.46737874,
"energy_per_atom": -6.788948228333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.92937874,
"band_gap": 1.0534,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.844000Z",
"spacegroup": 156
},
{
"id": "mp-25847",
"created_at": "2022-09-04T14:47:17.059295Z",
"structure_string": "Li6 Ni4 P6 O24\n1.0\n6.261315 5.786592 0.000000\n-6.261315 5.786592 0.000000\n0.000000 2.527718 5.788814\nLi Ni P O\n6 4 6 24\ndirect\n0.019323 0.980677 0.750000 Li\n0.287156 0.712844 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.712844 0.287156 0.250000 Li\n0.980677 0.019323 0.250000 Li\n0.500000 0.500000 0.000000 Li\n0.946350 0.624871 0.630972 Ni\n0.624871 0.946350 0.130972 Ni\n0.375129 0.053650 0.869028 Ni\n0.053650 0.375129 0.369028 Ni\n0.335487 0.135338 0.365073 P\n0.135338 0.335487 0.865073 P\n0.287521 0.712479 0.250000 P\n0.712479 0.287521 0.750000 P\n0.664513 0.864662 0.634927 P\n0.864662 0.664513 0.134927 P\n0.847549 0.850047 0.103806 O\n0.149953 0.152451 0.396194 O\n0.398907 0.047384 0.176611 O\n0.336601 0.008090 0.594464 O\n0.991910 0.663399 0.905536 O\n0.850047 0.847549 0.603806 O\n0.601093 0.952616 0.823389 O\n0.663399 0.991910 0.405536 O\n0.008090 0.336601 0.094464 O\n0.952616 0.601093 0.323389 O\n0.548170 0.702490 0.698490 O\n0.734540 0.466139 0.768199 O\n0.739037 0.177733 0.972847 O\n0.702490 0.548170 0.198490 O\n0.152451 0.149953 0.896194 O\n0.822267 0.260963 0.527153 O\n0.177733 0.739037 0.472847 O\n0.533861 0.265460 0.731801 O\n0.297510 0.451830 0.801510 O\n0.260963 0.822267 0.027153 O\n0.265460 0.533861 0.231801 O\n0.451830 0.297510 0.301510 O\n0.047384 0.398907 0.676611 O\n0.466139 0.734540 0.268199 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.349952345646197,
"density_atomic": 0.09535686941457726,
"volume": 419.4768583068141,
"volume_molar": 6.315371715715524,
"formula_full": "Li6 Ni4 P6 O24",
"formula_reduced": "Li3Ni2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -276.23684409,
"energy_per_atom": -6.90592110225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.58484409,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0015185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.690000Z",
"spacegroup": 15
},
{
"id": "mp-1025242",
"created_at": "2022-09-04T14:47:17.062160Z",
"structure_string": "Sc1 Ga5 Co1\n1.0\n4.156017 0.000000 0.000000\n0.000000 4.156017 0.000000\n0.000000 0.000000 6.624034\nSc Ga Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.302678 Ga\n0.000000 0.500000 0.697322 Ga\n0.500000 0.000000 0.302678 Ga\n0.500000 0.000000 0.697322 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Co\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Sc",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Sc",
"density": 6.567414675671117,
"density_atomic": 0.061181603670824064,
"volume": 114.41347692783869,
"volume_molar": 9.8430580414351,
"formula_full": "Sc1 Ga5 Co1",
"formula_reduced": "ScGa5Co",
"formula_anonymous": "ABC5",
"energy": -31.71452254,
"energy_per_atom": -4.530646077142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.71452254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.895000Z",
"spacegroup": 123
},
{
"id": "mp-753113",
"created_at": "2022-09-04T14:47:17.183507Z",
"structure_string": "Li4 V1 F7\n1.0\n0.000000 4.232296 4.232296\n4.232296 0.000000 4.232296\n4.232296 4.232296 0.000000\nLi V F\n4 1 7\ndirect\n0.373941 0.373941 0.373941 Li\n0.373941 0.373941 0.878178 Li\n0.373941 0.878178 0.373941 Li\n0.878178 0.373941 0.373941 Li\n0.000000 0.000000 0.000000 V\n0.236309 0.236309 0.763691 F\n0.236309 0.763691 0.236309 F\n0.763691 0.236309 0.236309 F\n0.763691 0.763691 0.236309 F\n0.250000 0.250000 0.250000 F\n0.236309 0.763691 0.763691 F\n0.763691 0.236309 0.763691 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.3184632188152405,
"density_atomic": 0.07914493896930172,
"volume": 151.6205604082213,
"volume_molar": 7.6090029740699325,
"formula_full": "Li4 V1 F7",
"formula_reduced": "Li4VF7",
"formula_anonymous": "AB4C7",
"energy": -68.41106657,
"energy_per_atom": -5.700922214166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.47706656999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.522000Z",
"spacegroup": 216
},
{
"id": "mp-1213194",
"created_at": "2022-09-04T14:47:16.881995Z",
"structure_string": "Cu4 Te4 Se4 Br4\n1.0\n4.996325 0.000000 0.000000\n0.000000 8.187877 0.000000\n0.000000 5.484668 11.215981\nCu Te Se Br\n4 4 4 4\ndirect\n0.866728 0.811600 0.250022 Cu\n0.133272 0.188400 0.749978 Cu\n0.366728 0.188400 0.249978 Cu\n0.633272 0.811600 0.750022 Cu\n0.510417 0.716486 0.144249 Te\n0.489583 0.283514 0.855751 Te\n0.010417 0.283514 0.355751 Te\n0.989583 0.716486 0.644249 Te\n0.703890 0.418065 0.158972 Se\n0.296110 0.581935 0.841028 Se\n0.203890 0.581935 0.341028 Se\n0.796110 0.418065 0.658972 Se\n0.642532 0.915528 0.384828 Br\n0.357468 0.084472 0.615172 Br\n0.142532 0.084472 0.115172 Br\n0.857468 0.915528 0.884828 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cu",
"Te",
"Se",
"Br"
],
"chemical_system": "Br-Cu-Se-Te",
"density": 5.066759447471322,
"density_atomic": 0.0348707049516033,
"volume": 458.8378704189158,
"volume_molar": 17.269914010508444,
"formula_full": "Cu4 Te4 Se4 Br4",
"formula_reduced": "CuTeSeBr",
"formula_anonymous": "ABCD",
"energy": -57.17126622,
"energy_per_atom": -3.57320413875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.14726622,
"band_gap": 1.0534999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.415000Z",
"spacegroup": 14
},
{
"id": "mp-1223511",
"created_at": "2022-09-04T14:47:16.904435Z",
"structure_string": "La1 Gd1 Cu4 Sn4\n1.0\n4.489683 0.000000 0.000000\n0.000000 4.489683 0.000000\n0.000000 0.000000 10.637712\nLa Gd Cu Sn\n1 1 4 4\ndirect\n0.000000 0.000000 0.761317 La\n0.500000 0.500000 0.236746 Gd\n0.500000 0.500000 0.634891 Cu\n0.000000 0.000000 0.365264 Cu\n0.500000 0.000000 0.001499 Cu\n0.000000 0.500000 0.001499 Cu\n0.500000 0.500000 0.874374 Sn\n0.000000 0.000000 0.128076 Sn\n0.500000 0.000000 0.498152 Sn\n0.000000 0.500000 0.498152 Sn\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Gd",
"Cu",
"Sn"
],
"chemical_system": "Cu-Gd-La-Sn",
"density": 7.939066018670919,
"density_atomic": 0.046635905695508365,
"volume": 214.42705681093116,
"volume_molar": 12.91309918867944,
"formula_full": "La1 Gd1 Cu4 Sn4",
"formula_reduced": "LaGd(CuSn)4",
"formula_anonymous": "ABC4D4",
"energy": -55.6071015,
"energy_per_atom": -5.56071015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.6071015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9368263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.928000Z",
"spacegroup": 99
},
{
"id": "mp-1180718",
"created_at": "2022-09-04T14:47:16.938250Z",
"structure_string": "K2 Sn4 P6 O24\n1.0\n8.348869 -4.241458 0.000000\n8.348869 4.241458 0.000000\n6.194090 0.000000 7.023306\nK Sn P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.153877 0.153877 0.153877 Sn\n0.846123 0.846123 0.846123 Sn\n0.351996 0.351996 0.351996 Sn\n0.648004 0.648004 0.648004 Sn\n0.039567 0.460558 0.751096 P\n0.460558 0.751096 0.039567 P\n0.751096 0.039567 0.460558 P\n0.960433 0.539442 0.248904 P\n0.539442 0.248904 0.960433 P\n0.248904 0.960433 0.539442 P\n0.026409 0.317088 0.956866 O\n0.317088 0.956866 0.026409 O\n0.956866 0.026409 0.317088 O\n0.973591 0.682912 0.043134 O\n0.682912 0.043134 0.973591 O\n0.043134 0.973591 0.682912 O\n0.027193 0.651062 0.715209 O\n0.651062 0.715209 0.027193 O\n0.715209 0.027193 0.651062 O\n0.972807 0.348938 0.284791 O\n0.348938 0.284791 0.972807 O\n0.284791 0.972807 0.348938 O\n0.881372 0.481482 0.722379 O\n0.481482 0.722379 0.881372 O\n0.722379 0.881372 0.481481 O\n0.118628 0.518519 0.277621 O\n0.518519 0.277621 0.118628 O\n0.277621 0.118628 0.518518 O\n0.234946 0.378240 0.608353 O\n0.378240 0.608353 0.234946 O\n0.608353 0.234946 0.378240 O\n0.765054 0.621760 0.391647 O\n0.621760 0.391647 0.765054 O\n0.391647 0.765054 0.621760 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Sn",
"P",
"O"
],
"chemical_system": "K-O-P-Sn",
"density": 3.748540007190769,
"density_atomic": 0.07237492002478055,
"volume": 497.4098760685872,
"volume_molar": 8.320756358608854,
"formula_full": "K2 Sn4 P6 O24",
"formula_reduced": "KSn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -261.24082619,
"energy_per_atom": -7.256689616388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.75282619,
"band_gap": 3.4498999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.745000Z",
"spacegroup": 148
},
{
"id": "mp-1190835",
"created_at": "2022-09-04T14:47:16.939711Z",
"structure_string": "K4 Al4 N16\n1.0\n0.000000 0.000000 -7.911956\n0.000000 -7.888744 0.000000\n-9.998963 0.000000 0.000000\nK Al N\n4 4 16\ndirect\n0.192354 0.750000 0.227059 K\n0.307646 0.750000 0.727059 K\n0.807646 0.250000 0.772941 K\n0.692354 0.250000 0.272941 K\n0.569795 0.750000 0.416696 Al\n0.930205 0.750000 0.916696 Al\n0.430205 0.250000 0.583304 Al\n0.069795 0.250000 0.083304 Al\n0.762018 0.750000 0.264298 N\n0.737982 0.750000 0.764298 N\n0.237982 0.250000 0.735702 N\n0.262018 0.250000 0.235702 N\n0.361017 0.750000 0.459346 N\n0.138983 0.750000 0.959346 N\n0.638983 0.250000 0.540654 N\n0.861017 0.250000 0.040654 N\n0.749782 0.901074 0.275069 N\n0.750218 0.598926 0.775069 N\n0.250218 0.401074 0.724931 N\n0.249782 0.098926 0.224931 N\n0.250218 0.098926 0.724931 N\n0.249782 0.401074 0.224931 N\n0.749782 0.598926 0.275069 N\n0.750218 0.901074 0.775069 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Al",
"N"
],
"chemical_system": "Al-K-N",
"density": 1.299575984411624,
"density_atomic": 0.03845603940397198,
"volume": 624.089229467586,
"volume_molar": 15.659804944390597,
"formula_full": "K4 Al4 N16",
"formula_reduced": "KAlN4",
"formula_anonymous": "ABC4",
"energy": -141.33732437,
"energy_per_atom": -5.889055182083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.56132437,
"band_gap": 0.092,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.257000Z",
"spacegroup": 62
}
]
}