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=22",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=20",
"results": [
{
"id": "mp-570775",
"created_at": "2022-09-04T14:47:18.178835Z",
"structure_string": "Ba4 Au4\n1.0\n5.035579 0.000000 0.000000\n0.000000 6.520755 0.000000\n0.000000 0.000000 8.478259\nBa Au\n4 4\ndirect\n0.250000 0.862378 0.683399 Ba\n0.250000 0.637622 0.183399 Ba\n0.750000 0.137622 0.316601 Ba\n0.750000 0.362378 0.816601 Ba\n0.250000 0.365704 0.537655 Au\n0.750000 0.865704 0.962345 Au\n0.250000 0.134296 0.037655 Au\n0.750000 0.634296 0.462345 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Au"
],
"chemical_system": "Au-Ba",
"density": 7.97596306770373,
"density_atomic": 0.028736641539683486,
"volume": 278.39022138173334,
"volume_molar": 20.9563137421045,
"formula_full": "Ba4 Au4",
"formula_reduced": "BaAu",
"formula_anonymous": "AB",
"energy": -26.55308678,
"energy_per_atom": -3.3191358475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.55308678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.862000Z",
"spacegroup": 62
},
{
"id": "mp-1183322",
"created_at": "2022-09-04T14:47:19.582728Z",
"structure_string": "Ba3 Nb1\n1.0\n0.000000 4.455978 4.455978\n4.455978 0.000000 4.455978\n4.455978 4.455978 0.000000\nBa Nb\n3 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Nb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Nb"
],
"chemical_system": "Ba-Nb",
"density": 4.737884870021987,
"density_atomic": 0.02260481107830965,
"volume": 176.9534806613882,
"volume_molar": 26.64096921287044,
"formula_full": "Ba3 Nb1",
"formula_reduced": "Ba3Nb",
"formula_anonymous": "AB3",
"energy": -12.71522909,
"energy_per_atom": -3.1788072725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.71522909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4909157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.031000Z",
"spacegroup": 225
},
{
"id": "mp-1247472",
"created_at": "2022-09-04T14:47:18.492703Z",
"structure_string": "Li24 Cr8 N16\n1.0\n8.255051 0.000000 0.000000\n5.503367 7.782937 0.000000\n-5.503367 3.891468 6.740221\nLi Cr N\n24 8 16\ndirect\n0.219366 0.041927 0.982881 Li\n0.780634 0.761293 0.517119 Li\n0.780634 0.458073 0.763515 Li\n0.219366 0.738707 0.736485 Li\n0.253604 0.763515 0.278412 Li\n0.746396 0.736485 0.024808 Li\n0.253604 0.982881 0.475192 Li\n0.746396 0.517119 0.221588 Li\n0.696780 0.024808 0.738707 Li\n0.696780 0.278412 0.458073 Li\n0.303220 0.221588 0.761293 Li\n0.303220 0.475192 0.041927 Li\n0.780634 0.958073 0.017119 Li\n0.219366 0.238707 0.482881 Li\n0.219366 0.541927 0.236485 Li\n0.780634 0.261293 0.263515 Li\n0.746396 0.236485 0.721588 Li\n0.253604 0.263515 0.975192 Li\n0.746396 0.017119 0.524808 Li\n0.253604 0.482881 0.778412 Li\n0.303220 0.975192 0.261293 Li\n0.303220 0.721588 0.541927 Li\n0.696780 0.778412 0.238707 Li\n0.696780 0.524808 0.958073 Li\n0.227464 0.000000 0.727464 Cr\n0.772536 0.727464 0.772536 Cr\n0.772536 0.500000 0.500000 Cr\n0.227464 0.772536 0.000000 Cr\n0.772536 0.000000 0.272536 Cr\n0.227464 0.272536 0.227464 Cr\n0.227464 0.500000 0.500000 Cr\n0.772536 0.227464 0.000000 Cr\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.965861 0.750000 N\n0.500000 0.534139 0.250000 N\n0.000000 0.250000 0.715861 N\n0.000000 0.750000 0.784139 N\n0.568279 0.715861 0.534139 N\n0.431721 0.784139 0.965861 N\n0.500000 0.034139 0.250000 N\n0.500000 0.465861 0.750000 N\n0.000000 0.750000 0.284139 N\n0.000000 0.250000 0.215861 N\n0.431721 0.284139 0.465861 N\n0.568279 0.215861 0.034139 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Cr",
"N"
],
"chemical_system": "Cr-Li-N",
"density": 3.093158731698803,
"density_atomic": 0.1108418651630209,
"volume": 433.0493710964165,
"volume_molar": 5.433092226608533,
"formula_full": "Li24 Cr8 N16",
"formula_reduced": "Li3CrN2",
"formula_anonymous": "AB2C3",
"energy": -285.57248109,
"energy_per_atom": -5.949426689375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.79648109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0585944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.661000Z",
"spacegroup": 206
},
{
"id": "mp-1239160",
"created_at": "2022-09-04T14:47:18.655945Z",
"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n6.320384 -0.052616 0.548417\n-0.107811 7.215862 1.051681\n-0.028995 -0.152958 12.067634\nNb Cr Cu S\n2 6 4 16\ndirect\n0.144393 0.703459 0.698938 Nb\n0.855607 0.296541 0.301062 Nb\n0.244746 0.881668 0.001543 Cr\n0.755254 0.118332 0.998457 Cr\n0.368084 0.557598 0.291950 Cr\n0.631916 0.442402 0.708050 Cr\n0.367509 0.046052 0.295336 Cr\n0.632491 0.953948 0.704664 Cr\n0.121678 0.198915 0.709913 Cu\n0.878322 0.801085 0.290087 Cu\n0.259704 0.369705 0.997299 Cu\n0.740296 0.630295 0.002701 Cu\n0.106212 0.653759 0.891191 S\n0.893788 0.346241 0.108809 S\n0.099091 0.145981 0.900807 S\n0.900909 0.854019 0.099193 S\n0.192757 0.781134 0.365384 S\n0.807243 0.218866 0.634616 S\n0.195600 0.286148 0.368195 S\n0.804400 0.713852 0.631805 S\n0.314378 0.979470 0.627099 S\n0.685622 0.020530 0.372901 S\n0.316173 0.456116 0.630532 S\n0.683827 0.543884 0.369468 S\n0.407985 0.094936 0.105879 S\n0.592015 0.905064 0.894121 S\n0.388814 0.603606 0.105100 S\n0.611186 0.396394 0.894900 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Nb-S",
"density": 3.8092897285524434,
"density_atomic": 0.05077592307554705,
"volume": 551.4424613874602,
"volume_molar": 11.860229012557678,
"formula_full": "Nb2 Cr6 Cu4 S16",
"formula_reduced": "NbCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -181.95063216,
"energy_per_atom": -6.4982368628571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.90263216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0008272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.967000Z",
"spacegroup": 2
},
{
"id": "mp-1215600",
"created_at": "2022-09-04T14:47:18.865641Z",
"structure_string": "Zr2 Co1 Ni1\n1.0\n1.658514 -4.947951 0.000000\n1.658514 4.947951 0.000000\n0.000000 0.000000 4.088452\nZr Co Ni\n2 1 1\ndirect\n0.141109 0.858891 0.000000 Zr\n0.861630 0.138370 0.500000 Zr\n0.414440 0.585560 0.000000 Co\n0.582821 0.417179 0.500000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Co",
"Ni"
],
"chemical_system": "Co-Ni-Zr",
"density": 7.425828160448571,
"density_atomic": 0.05961102099595899,
"volume": 67.10168578174762,
"volume_molar": 10.10239492527437,
"formula_full": "Zr2 Co1 Ni1",
"formula_reduced": "Zr2CoNi",
"formula_anonymous": "ABC2",
"energy": -31.59035081,
"energy_per_atom": -7.8975877025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.59035081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.471000Z",
"spacegroup": 38
},
{
"id": "mp-1187330",
"created_at": "2022-09-04T14:47:18.201551Z",
"structure_string": "Tb3 Np1\n1.0\n4.942461 0.000000 0.000000\n0.000000 4.942461 0.000000\n0.000000 0.000000 4.942461\nTb Np\n3 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Np\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Np"
],
"chemical_system": "Np-Tb",
"density": 9.817057072972554,
"density_atomic": 0.03313067148320531,
"volume": 120.73404555134631,
"volume_molar": 18.176935420861483,
"formula_full": "Tb3 Np1",
"formula_reduced": "Tb3Np",
"formula_anonymous": "AB3",
"energy": -25.24646781,
"energy_per_atom": -6.3116169525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.24646781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2903779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.891000Z",
"spacegroup": 221
},
{
"id": "mp-16565",
"created_at": "2022-09-04T14:47:18.628842Z",
"structure_string": "Cd1 Cu2 Sn1 Se4\n1.0\n-2.956888 2.956888 5.799675\n2.956888 -2.956888 5.799675\n2.956888 2.956888 -5.799675\nCd Cu Sn Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.396658 0.885788 0.000000 Se\n0.885788 0.396658 0.000000 Se\n0.114212 0.114212 0.510870 Se\n0.603342 0.603342 0.489130 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Cd",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Cd-Cu-Se-Sn",
"density": 5.518356392281322,
"density_atomic": 0.039441787479202114,
"volume": 202.8305640107829,
"volume_molar": 15.268427586289059,
"formula_full": "Cd1 Cu2 Sn1 Se4",
"formula_reduced": "CdCu2SnSe4",
"formula_anonymous": "ABC2D4",
"energy": -31.951336490000003,
"energy_per_atom": -3.9939170612500003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.06333649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.267000Z",
"spacegroup": 121
},
{
"id": "mp-1001843",
"created_at": "2022-09-04T14:47:18.217203Z",
"structure_string": "Ho1 P1\n1.0\n3.453185 0.000000 0.000000\n0.000000 3.453185 0.000000\n0.000000 0.000000 3.453185\nHo P\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ho",
"P"
],
"chemical_system": "Ho-P",
"density": 7.900108311890309,
"density_atomic": 0.04857026336989805,
"volume": 41.17745841253811,
"volume_molar": 12.398822534967533,
"formula_full": "Ho1 P1",
"formula_reduced": "HoP",
"formula_anonymous": "AB",
"energy": -12.12250203,
"energy_per_atom": -6.061251015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.12250203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.761000Z",
"spacegroup": 221
},
{
"id": "mp-1106322",
"created_at": "2022-09-04T14:47:19.148851Z",
"structure_string": "Lu10 Tl6\n1.0\n0.000000 0.000000 -6.547407\n0.000000 -8.812312 0.000000\n-7.654305 4.406156 0.000000\nLu Tl\n10 6\ndirect\n0.500000 0.333247 0.666495 Lu\n0.500000 0.666753 0.333505 Lu\n0.000000 0.666753 0.333505 Lu\n0.000000 0.333247 0.666495 Lu\n0.750000 0.247667 0.000000 Lu\n0.750000 0.752445 0.752275 Lu\n0.750000 0.000170 0.247725 Lu\n0.250000 0.752333 0.000000 Lu\n0.250000 0.247555 0.247725 Lu\n0.250000 0.999830 0.752275 Lu\n0.750000 0.607733 0.000000 Tl\n0.750000 0.391879 0.392000 Tl\n0.750000 0.999878 0.608000 Tl\n0.250000 0.392267 0.000000 Tl\n0.250000 0.608121 0.608000 Tl\n0.250000 0.000122 0.392000 Tl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Lu",
"Tl"
],
"chemical_system": "Lu-Tl",
"density": 11.189550749087864,
"density_atomic": 0.03622888897620259,
"volume": 441.6365075536764,
"volume_molar": 16.622482582769013,
"formula_full": "Lu10 Tl6",
"formula_reduced": "Lu5Tl3",
"formula_anonymous": "A3B5",
"energy": -63.58732978,
"energy_per_atom": -3.97420811125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.58732978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0863071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.769000Z",
"spacegroup": 193
},
{
"id": "mp-1212222",
"created_at": "2022-09-04T14:47:18.202376Z",
"structure_string": "Sm8 Co20 Si2\n1.0\n0.000000 0.000000 8.096380\n-6.019997 6.019997 4.048190\n-6.019997 -6.019997 4.048190\nSm Co Si\n8 20 2\ndirect\n0.441079 0.217588 0.782412 Sm\n0.441079 0.782412 0.217588 Sm\n0.473490 0.717588 0.717588 Sm\n0.808921 0.717588 0.282412 Sm\n0.808921 0.282412 0.717588 Sm\n0.908667 0.282412 0.282412 Sm\n0.776510 0.782412 0.782412 Sm\n0.341333 0.217588 0.217588 Sm\n0.125000 0.750000 0.250000 Co\n0.125000 0.250000 0.750000 Co\n0.625000 0.250000 0.250000 Co\n0.125000 0.750000 0.750000 Co\n0.300172 0.870053 0.516212 Co\n0.686436 0.129947 0.483788 Co\n0.066384 0.983788 0.370053 Co\n0.949828 0.983788 0.629947 Co\n0.949828 0.629947 0.983788 Co\n0.420225 0.016212 0.629947 Co\n0.563564 0.016212 0.370053 Co\n0.563564 0.370053 0.016212 Co\n0.183616 0.129947 0.516212 Co\n0.183616 0.516212 0.129947 Co\n0.829775 0.870053 0.483788 Co\n0.829775 0.483788 0.870053 Co\n0.300172 0.516212 0.870053 Co\n0.686436 0.483788 0.129947 Co\n0.420225 0.629947 0.016212 Co\n0.066384 0.370053 0.983788 Co\n0.000000 0.000000 0.000000 Si\n0.250000 0.500000 0.500000 Si\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sm",
"Co",
"Si"
],
"chemical_system": "Co-Si-Sm",
"density": 6.89792678788342,
"density_atomic": 0.05112199882336207,
"volume": 586.8315146216545,
"volume_molar": 11.779939944852003,
"formula_full": "Sm8 Co20 Si2",
"formula_reduced": "Sm4Co10Si",
"formula_anonymous": "AB4C10",
"energy": -171.88650963,
"energy_per_atom": -5.7295503210000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.02850963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.1424318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.472000Z",
"spacegroup": 141
},
{
"id": "mp-730197",
"created_at": "2022-09-04T14:47:17.667352Z",
"structure_string": "Dy14 Pb3 S24\n1.0\n7.302768 0.000000 0.000000\n-2.488187 6.869954 0.000000\n-2.371848 -3.447531 17.909240\nDy Pb S\n14 3 24\ndirect\n0.103282 0.739077 0.053171 Dy\n0.760537 0.115309 0.212674 Dy\n0.123929 0.746945 0.371329 Dy\n0.361691 0.238815 0.128117 Dy\n0.120348 0.751353 0.710496 Dy\n0.762544 0.135366 0.536599 Dy\n0.253736 0.395149 0.288023 Dy\n0.398438 0.265166 0.446654 Dy\n0.620371 0.869457 0.087499 Dy\n0.744922 0.112280 0.879405 Dy\n0.251998 0.382724 0.621662 Dy\n0.381735 0.251815 0.790292 Dy\n0.628626 0.883615 0.413741 Dy\n0.241559 0.377052 0.961905 Dy\n0.878665 0.632392 0.581385 Pb\n0.871955 0.622568 0.918564 Pb\n0.624528 0.874937 0.748864 Pb\n0.627707 0.495523 0.164899 S\n0.147878 0.495571 0.167375 S\n0.637466 0.506491 0.494125 S\n0.007945 0.014837 0.287750 S\n0.150974 0.502080 0.495399 S\n0.497222 0.650945 0.332761 S\n0.000780 0.006305 0.115972 S\n0.855256 0.350536 0.053492 S\n0.628552 0.476740 0.838909 S\n0.376274 0.871031 0.213371 S\n0.023239 0.016125 0.613573 S\n0.137523 0.482032 0.833088 S\n0.480485 0.636054 0.667910 S\n0.009553 0.018372 0.447001 S\n0.853548 0.349764 0.383679 S\n0.488662 0.124207 0.335287 S\n0.377368 0.869812 0.543246 S\n0.995933 0.005820 0.957749 S\n0.484447 0.637262 0.004538 S\n0.015957 0.017221 0.782455 S\n0.864504 0.362716 0.717440 S\n0.492865 0.146641 0.660642 S\n0.354925 0.863872 0.885972 S\n0.488435 0.119979 0.005454 S\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Dy",
"Pb",
"S"
],
"chemical_system": "Dy-Pb-S",
"density": 6.775510501732249,
"density_atomic": 0.04563156537172438,
"volume": 898.5008440101788,
"volume_molar": 13.197313550263656,
"formula_full": "Dy14 Pb3 S24",
"formula_reduced": "Dy14(PbS8)3",
"formula_anonymous": "A3B14C24",
"energy": -183.12586897,
"energy_per_atom": -4.46648460902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.05386897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.035000Z",
"spacegroup": 1
},
{
"id": "mp-1187723",
"created_at": "2022-09-04T14:47:19.019665Z",
"structure_string": "Y2 Cu1 Au1\n1.0\n0.000000 3.548659 3.548659\n3.548659 0.000000 3.548659\n3.548659 3.548659 0.000000\nY Cu Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Cu",
"Au"
],
"chemical_system": "Au-Cu-Y",
"density": 8.143700859348115,
"density_atomic": 0.04475454942174361,
"volume": 89.37638858356229,
"volume_molar": 13.455929816766728,
"formula_full": "Y2 Cu1 Au1",
"formula_reduced": "Y2CuAu",
"formula_anonymous": "ABC2",
"energy": -22.49232889,
"energy_per_atom": -5.6230822225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.49232889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.089000Z",
"spacegroup": 225
}
]
}