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=24",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=22",
"results": [
{
"id": "mp-582028",
"created_at": "2022-09-04T14:46:15.370161Z",
"structure_string": "Mn3 Rh1 N1\n1.0\n3.901408 0.000000 0.000000\n0.000000 3.901408 0.000000\n0.000000 0.000000 3.901408\nMn Rh N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Rh",
"N"
],
"chemical_system": "Mn-N-Rh",
"density": 7.877935712963988,
"density_atomic": 0.08419879841565936,
"volume": 59.38327023762011,
"volume_molar": 7.1522882432013395,
"formula_full": "Mn3 Rh1 N1",
"formula_reduced": "Mn3RhN",
"formula_anonymous": "ABC3",
"energy": -44.33152790999999,
"energy_per_atom": -8.866305581999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.97052791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8228608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.584000Z",
"spacegroup": 221
},
{
"id": "mp-542153",
"created_at": "2022-09-04T14:46:14.940816Z",
"structure_string": "Co12 B4 O20\n1.0\n2.992554 0.000000 0.000000\n0.000000 9.367874 0.000000\n0.000000 0.000000 12.043752\nCo B O\n12 4 20\ndirect\n0.500000 0.757620 0.387728 Co\n0.500000 0.242380 0.612272 Co\n0.500000 0.257620 0.112272 Co\n0.500000 0.742380 0.887728 Co\n0.000000 0.003596 0.222949 Co\n0.000000 0.996404 0.777051 Co\n0.000000 0.503596 0.277051 Co\n0.000000 0.496404 0.722949 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.735580 0.138898 B\n0.500000 0.264420 0.861102 B\n0.500000 0.235580 0.361102 B\n0.500000 0.764420 0.638898 B\n0.500000 0.881676 0.141112 O\n0.500000 0.118324 0.858888 O\n0.500000 0.381676 0.358888 O\n0.500000 0.618324 0.641112 O\n0.500000 0.842289 0.539766 O\n0.500000 0.157711 0.460234 O\n0.500000 0.342289 0.960234 O\n0.500000 0.657711 0.039766 O\n0.500000 0.661274 0.238956 O\n0.500000 0.338726 0.761044 O\n0.500000 0.161274 0.261044 O\n0.500000 0.838726 0.738956 O\n0.000000 0.624463 0.419986 O\n0.000000 0.375537 0.580014 O\n0.000000 0.124463 0.080014 O\n0.000000 0.875537 0.919986 O\n0.000000 0.884029 0.357340 O\n0.000000 0.115971 0.642660 O\n0.000000 0.384029 0.142660 O\n0.000000 0.615971 0.857340 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"B",
"O"
],
"chemical_system": "B-Co-O",
"density": 5.264567117356927,
"density_atomic": 0.10662466016773164,
"volume": 337.63296355053575,
"volume_molar": 5.647981199214655,
"formula_full": "Co12 B4 O20",
"formula_reduced": "Co3BO5",
"formula_anonymous": "AB3C5",
"energy": -272.51449679,
"energy_per_atom": -7.569847133055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.11849679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0007574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.840000Z",
"spacegroup": 55
},
{
"id": "mp-569358",
"created_at": "2022-09-04T14:46:15.285621Z",
"structure_string": "Bi2\n1.0\n3.230643 0.000000 0.000000\n0.000000 5.869730 0.000000\n0.000000 0.000000 5.967808\nBi\n2\ndirect\n0.120382 0.000000 0.750000 Bi\n0.879618 0.000000 0.250000 Bi\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Bi"
],
"chemical_system": "Bi",
"density": 6.132855229333149,
"density_atomic": 0.01767290973914756,
"volume": 113.16755585356532,
"volume_molar": 34.075547540766614,
"formula_full": "Bi2",
"formula_reduced": "Bi",
"formula_anonymous": "A",
"energy": -6.58127283,
"energy_per_atom": -3.290636415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.58127283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.255105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.429000Z",
"spacegroup": 51
},
{
"id": "mp-5566",
"created_at": "2022-09-04T14:46:15.286059Z",
"structure_string": "K1 Cu1 F3\n1.0\n4.068584 0.000000 0.000000\n0.000000 4.068584 0.000000\n0.000000 0.000000 4.068584\nK Cu F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Cu",
"F"
],
"chemical_system": "Cu-F-K",
"density": 3.936041074451996,
"density_atomic": 0.07424037274693228,
"volume": 67.34879978369462,
"volume_molar": 8.11167904628933,
"formula_full": "K1 Cu1 F3",
"formula_reduced": "KCuF3",
"formula_anonymous": "ABC3",
"energy": -22.743386259999998,
"energy_per_atom": -4.548677251999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.35738626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.415000Z",
"spacegroup": 221
},
{
"id": "mp-1216307",
"created_at": "2022-09-04T14:46:14.747566Z",
"structure_string": "V4 Si4 Ni4\n1.0\n2.385899 -4.082644 0.000000\n2.385899 4.082644 0.000000\n0.000000 0.000000 7.348461\nV Si Ni\n4 4 4\ndirect\n0.332868 0.667132 0.187299 V\n0.663318 0.336682 0.322187 V\n0.663318 0.336682 0.677813 V\n0.332868 0.667132 0.812701 V\n0.833722 0.166278 0.000000 Si\n0.171093 0.344811 0.500000 Si\n0.655189 0.828907 0.500000 Si\n0.170894 0.829106 0.500000 Si\n0.996946 0.003054 0.260283 Ni\n0.996946 0.003054 0.739717 Ni\n0.835155 0.652259 0.000000 Ni\n0.347741 0.164845 0.000000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-V",
"density": 6.389802103731472,
"density_atomic": 0.0838226313106403,
"volume": 143.15942857399588,
"volume_molar": 7.184385249948077,
"formula_full": "V4 Si4 Ni4",
"formula_reduced": "VSiNi",
"formula_anonymous": "ABC",
"energy": -85.9806701,
"energy_per_atom": -7.165055841666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.2646701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.998000Z",
"spacegroup": 38
},
{
"id": "mp-26437",
"created_at": "2022-09-04T14:46:15.618356Z",
"structure_string": "Li12 Ni8 P12 O48\n1.0\n8.754656 0.000000 0.000000\n0.000000 8.466067 0.000000\n0.000000 8.194769 12.158415\nLi Ni P O\n12 8 12 48\ndirect\n0.990114 0.276570 0.155435 Li\n0.414106 0.613046 0.807111 Li\n0.719635 0.998990 0.321327 Li\n0.219635 0.001010 0.178673 Li\n0.914106 0.386954 0.692889 Li\n0.490114 0.723430 0.344565 Li\n0.509886 0.276570 0.655435 Li\n0.085894 0.613046 0.307111 Li\n0.780365 0.998990 0.821327 Li\n0.280365 0.001010 0.678673 Li\n0.585894 0.386954 0.192889 Li\n0.009886 0.723430 0.844565 Li\n0.470848 0.648853 0.604452 Ni\n0.970848 0.351147 0.895548 Ni\n0.034058 0.864918 0.389133 Ni\n0.534058 0.135082 0.110867 Ni\n0.465942 0.864918 0.889133 Ni\n0.965942 0.135082 0.610867 Ni\n0.029152 0.648853 0.104452 Ni\n0.529152 0.351147 0.395548 Ni\n0.750723 0.550773 0.990920 P\n0.883237 0.263830 0.348427 P\n0.609370 0.963491 0.646880 P\n0.383237 0.736170 0.151573 P\n0.109370 0.036509 0.853120 P\n0.250723 0.449227 0.509080 P\n0.749277 0.550773 0.490920 P\n0.890630 0.963491 0.146880 P\n0.249277 0.449227 0.009080 P\n0.116763 0.736170 0.651573 P\n0.616763 0.263830 0.848427 P\n0.390630 0.036509 0.353120 P\n0.315268 0.246803 0.066482 O\n0.382428 0.161641 0.398442 O\n0.166095 0.454686 0.101028 O\n0.079258 0.869628 0.691167 O\n0.862891 0.508323 0.084419 O\n0.705988 0.285675 0.333321 O\n0.491070 0.877569 0.743304 O\n0.767164 0.981634 0.688070 O\n0.627134 0.397573 0.054665 O\n0.617572 0.838359 0.601558 O\n0.833905 0.545314 0.898972 O\n0.920742 0.130372 0.308833 O\n0.137109 0.491677 0.915581 O\n0.294012 0.714325 0.666679 O\n0.508930 0.122431 0.256696 O\n0.072128 0.834808 0.530916 O\n0.232836 0.018366 0.311930 O\n0.372866 0.602427 0.945335 O\n0.029619 0.546279 0.722104 O\n0.449997 0.830471 0.437776 O\n0.529619 0.453721 0.777896 O\n0.949997 0.169529 0.062224 O\n0.815268 0.753197 0.433518 O\n0.732836 0.981634 0.188070 O\n0.572128 0.165192 0.969084 O\n0.794012 0.285675 0.833321 O\n0.008930 0.877569 0.243304 O\n0.637109 0.508323 0.584419 O\n0.333905 0.454686 0.601028 O\n0.117572 0.161641 0.898442 O\n0.420742 0.869628 0.191167 O\n0.127134 0.602427 0.445335 O\n0.872866 0.397573 0.554665 O\n0.579258 0.130372 0.808833 O\n0.882428 0.838359 0.101558 O\n0.666095 0.545314 0.398972 O\n0.362891 0.491677 0.415581 O\n0.991070 0.122431 0.756696 O\n0.205988 0.714325 0.166679 O\n0.427872 0.834808 0.030916 O\n0.267164 0.018366 0.811930 O\n0.184732 0.246803 0.566482 O\n0.050003 0.830471 0.937776 O\n0.470381 0.546279 0.222104 O\n0.550003 0.169529 0.562224 O\n0.970381 0.453721 0.277896 O\n0.684732 0.753197 0.933518 O\n0.927872 0.165192 0.469084 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.1187379247996536,
"density_atomic": 0.0887753180787543,
"volume": 901.1513755324476,
"volume_molar": 6.7835755369050235,
"formula_full": "Li12 Ni8 P12 O48",
"formula_reduced": "Li3Ni2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -552.85782167,
"energy_per_atom": -6.910722770875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.55382166999993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.5770652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.395000Z",
"spacegroup": 14
},
{
"id": "mp-1027866",
"created_at": "2022-09-04T14:46:14.749273Z",
"structure_string": "Mg14 Zr1 B1\n1.0\n6.296795 0.000000 0.000000\n-3.148398 5.453184 0.000000\n0.000000 -0.000000 9.993499\nMg Zr B\n14 1 1\ndirect\n0.177004 0.838501 0.125000 Mg\n0.161641 0.830820 0.625000 Mg\n0.661499 0.322996 0.125000 Mg\n0.669180 0.338359 0.625000 Mg\n0.661499 0.838501 0.125000 Mg\n0.669180 0.830820 0.625000 Mg\n0.323614 0.176386 0.386079 Mg\n0.323614 0.176386 0.863921 Mg\n0.323614 0.647228 0.386079 Mg\n0.323614 0.647228 0.863921 Mg\n0.852772 0.176386 0.386079 Mg\n0.852772 0.176386 0.863921 Mg\n0.833333 0.666667 0.365732 Mg\n0.833333 0.666667 0.884268 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"B"
],
"chemical_system": "B-Mg-Zr",
"density": 2.1403444291311455,
"density_atomic": 0.046626487809322256,
"volume": 343.152588833874,
"volume_molar": 12.915707450724959,
"formula_full": "Mg14 Zr1 B1",
"formula_reduced": "Mg14ZrB",
"formula_anonymous": "ABC14",
"energy": -34.62386435,
"energy_per_atom": -2.163991521875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.62386435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.513000Z",
"spacegroup": 187
},
{
"id": "mp-10686",
"created_at": "2022-09-04T14:46:15.312921Z",
"structure_string": "Li2 Cd1 Ge1\n1.0\n0.000000 3.225835 3.225835\n3.225835 0.000000 3.225835\n3.225835 3.225835 0.000000\nLi Cd Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cd",
"Ge"
],
"chemical_system": "Cd-Ge-Li",
"density": 4.920389520645951,
"density_atomic": 0.05958041812589925,
"volume": 67.13615187371812,
"volume_molar": 10.107583916706707,
"formula_full": "Li2 Cd1 Ge1",
"formula_reduced": "Li2CdGe",
"formula_anonymous": "ABC2",
"energy": -10.39401135,
"energy_per_atom": -2.5985028375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.39401135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005763,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.918000Z",
"spacegroup": 225
},
{
"id": "mp-863690",
"created_at": "2022-09-04T14:46:15.328529Z",
"structure_string": "Ti2 Mn1 Co1\n1.0\n0.000000 2.969002 2.969002\n2.969002 0.000000 2.969002\n2.969002 2.969002 0.000000\nTi Mn Co\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Co"
],
"chemical_system": "Co-Mn-Ti",
"density": 6.649511889613007,
"density_atomic": 0.07641850289311769,
"volume": 52.343344197603265,
"volume_molar": 7.8804746651774025,
"formula_full": "Ti2 Mn1 Co1",
"formula_reduced": "Ti2MnCo",
"formula_anonymous": "ABC2",
"energy": -33.60219457,
"energy_per_atom": -8.4005486425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.60219457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0410014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.797000Z",
"spacegroup": 225
},
{
"id": "mp-1052023",
"created_at": "2022-09-04T14:46:15.453961Z",
"structure_string": "Mg4 Cu2\n1.0\n-4.161777 3.219816 -0.271859\n0.015168 -6.419717 -0.009915\n-1.127862 3.219255 4.016100\nMg Cu\n4 2\ndirect\n0.913578 0.078985 0.080283 Mg\n0.252956 0.087631 0.419788 Mg\n0.412799 0.745986 0.579338 Mg\n0.753723 0.420584 0.920663 Mg\n0.333345 0.583343 0.000182 Cu\n0.833603 0.583469 0.499742 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg",
"density": 3.418427668889785,
"density_atomic": 0.05506505030595009,
"volume": 108.96203611298012,
"volume_molar": 10.936411982809492,
"formula_full": "Mg4 Cu2",
"formula_reduced": "Mg2Cu",
"formula_anonymous": "AB2",
"energy": -15.21713377,
"energy_per_atom": -2.536188961666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.21713377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.776000Z",
"spacegroup": 140
},
{
"id": "mp-1094474",
"created_at": "2022-09-04T14:46:15.927161Z",
"structure_string": "Mg3 Zn3\n1.0\n1.524973 -7.587880 0.000000\n1.524973 7.587880 0.000000\n0.000000 0.000000 4.800304\nMg Zn\n3 3\ndirect\n0.998286 0.001714 0.000000 Mg\n0.673049 0.326951 0.000000 Mg\n0.439279 0.560721 0.500000 Mg\n0.333241 0.666759 0.000000 Zn\n0.113130 0.886870 0.500000 Zn\n0.776348 0.223652 0.500000 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 4.022992536024881,
"density_atomic": 0.054009468615251896,
"volume": 111.09163177927735,
"volume_molar": 11.15015739721496,
"formula_full": "Mg3 Zn3",
"formula_reduced": "MgZn",
"formula_anonymous": "AB",
"energy": -8.70097106,
"energy_per_atom": -1.4501618433333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.70097106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.233000Z",
"spacegroup": 38
},
{
"id": "mp-1078010",
"created_at": "2022-09-04T14:46:16.747918Z",
"structure_string": "Y1 In5 Co1\n1.0\n4.517833 0.000000 0.000000\n0.000000 4.517833 0.000000\n0.000000 0.000000 7.405159\nY In Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.693307 In\n0.000000 0.500000 0.693307 In\n0.500000 0.000000 0.306693 In\n0.000000 0.500000 0.306693 In\n0.000000 0.000000 0.500000 Co\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Y",
"In",
"Co"
],
"chemical_system": "Co-In-Y",
"density": 7.931382190061139,
"density_atomic": 0.046313041734576565,
"volume": 151.1453305122456,
"volume_molar": 13.003120793735226,
"formula_full": "Y1 In5 Co1",
"formula_reduced": "YIn5Co",
"formula_anonymous": "ABC5",
"energy": -28.91704803,
"energy_per_atom": -4.131006861428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.91704803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.168000Z",
"spacegroup": 123
}
]
}