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=-is_theoretical&page=110",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=108",
"results": [
{
"id": "mp-1039468",
"created_at": "2022-09-04T14:42:03.934924Z",
"structure_string": "Ca6 Mg6\n1.0\n5.607296 0.000000 0.000000\n0.000000 3.911541 0.000000\n0.000000 0.000000 17.259339\nCa Mg\n6 6\ndirect\n0.000000 0.500000 0.187726 Ca\n0.500000 0.500000 0.363986 Ca\n0.500000 0.500000 0.046770 Ca\n0.000000 -0.000000 0.687726 Ca\n0.500000 0.000000 0.863986 Ca\n0.500000 -0.000000 0.546770 Ca\n-0.000000 0.500000 0.503200 Mg\n0.000000 0.000000 0.355033 Mg\n0.500000 0.000000 0.209951 Mg\n-0.000000 0.000000 1.003200 Mg\n0.000000 0.500000 0.855033 Mg\n0.500000 0.500000 0.709951 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.6945173850722892,
"density_atomic": 0.031699741287914356,
"volume": 378.55198536194507,
"volume_molar": 18.99744450689244,
"formula_full": "Ca6 Mg6",
"formula_reduced": "CaMg",
"formula_anonymous": "AB",
"energy": -22.22469152,
"energy_per_atom": -1.8520576266666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.22469152,
"band_gap": 0.0856999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.100000Z",
"spacegroup": 38
},
{
"id": "mp-1197458",
"created_at": "2022-09-04T14:42:03.942942Z",
"structure_string": "K8 Th2 C16 O40\n1.0\n9.425229 0.000000 0.000000\n-1.511803 10.468390 0.000000\n-3.477543 -5.192180 11.059924\nK Th C O\n8 2 16 40\ndirect\n0.741491 0.271029 0.182956 K\n0.258509 0.728971 0.817044 K\n0.085809 0.589381 0.287073 K\n0.914191 0.410619 0.712927 K\n0.364114 0.892023 0.576823 K\n0.635886 0.107977 0.423177 K\n0.332962 0.355455 0.839839 K\n0.667038 0.644545 0.160161 K\n0.776376 0.774272 0.722029 Th\n0.223624 0.225728 0.277971 Th\n0.931122 0.029916 0.006669 C\n0.068878 0.970084 0.993331 C\n0.550470 0.450613 0.508566 C\n0.449530 0.549387 0.491434 C\n0.929163 0.082172 0.721015 C\n0.070837 0.917828 0.278985 C\n0.751333 0.070020 0.684417 C\n0.248667 0.929980 0.315583 C\n0.994197 0.676390 0.560641 C\n0.005803 0.323610 0.439359 C\n0.845189 0.662606 0.460752 C\n0.154811 0.337394 0.539248 C\n0.731729 0.600397 0.895558 C\n0.268271 0.399603 0.104442 C\n0.584317 0.655730 0.872764 C\n0.415683 0.344270 0.127236 C\n0.805323 0.968165 0.917933 O\n0.194677 0.031835 0.082067 O\n0.045879 0.865564 0.895656 O\n0.954121 0.134436 0.104344 O\n0.676229 0.506431 0.597213 O\n0.323771 0.493569 0.402787 O\n0.499890 0.677632 0.566926 O\n0.500110 0.322368 0.433074 O\n0.960935 0.972000 0.729880 O\n0.039065 0.028000 0.270120 O\n0.670550 0.963315 0.686153 O\n0.329450 0.036685 0.313847 O\n0.020110 0.190924 0.737351 O\n0.979890 0.809076 0.262649 O\n0.702155 0.160718 0.654770 O\n0.297845 0.839282 0.345230 O\n0.974983 0.675631 0.657262 O\n0.025017 0.324369 0.342738 O\n0.755099 0.726337 0.505189 O\n0.244901 0.273663 0.494811 O\n0.119637 0.691301 0.545277 O\n0.880363 0.308699 0.454723 O\n0.826040 0.595624 0.351708 O\n0.173960 0.404376 0.648292 O\n0.824792 0.633224 0.847242 O\n0.175208 0.366776 0.152758 O\n0.571413 0.717789 0.802585 O\n0.428587 0.282211 0.197415 O\n0.741676 0.531641 0.957789 O\n0.258324 0.468359 0.042211 O\n0.491888 0.635620 0.923404 O\n0.508112 0.364380 0.076596 O\n0.869834 0.387451 0.038080 O\n0.130166 0.612549 0.961920 O\n0.378408 0.050066 0.839403 O\n0.621592 0.949934 0.160597 O\n0.578255 0.814281 0.353045 O\n0.421745 0.185719 0.646955 O\n0.515795 0.097092 0.903162 O\n0.484205 0.902908 0.096838 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"K",
"Th",
"C",
"O"
],
"chemical_system": "C-K-O-Th",
"density": 2.4484081571270364,
"density_atomic": 0.06048114273083937,
"volume": 1091.2492228151398,
"volume_molar": 9.957055187929358,
"formula_full": "K8 Th2 C16 O40",
"formula_reduced": "K4Th(C2O5)4",
"formula_anonymous": "AB4C8D20",
"energy": -461.63865046,
"energy_per_atom": -6.994525006969697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.19865046,
"band_gap": 0.6105,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.554000Z",
"spacegroup": 2
},
{
"id": "mp-1208013",
"created_at": "2022-09-04T14:42:01.282529Z",
"structure_string": "Tl1 V1 S2 O8\n1.0\n-2.582517 -4.473009 0.000067\n-2.582416 4.472951 0.000118\n0.000303 -0.000051 -8.423749\nTl V S O\n1 1 2 8\ndirect\n0.999983 0.000012 0.500010 Tl\n0.000157 0.999875 0.999912 V\n0.666662 0.333336 0.792511 S\n0.333330 0.666675 0.207496 S\n0.860372 0.216497 0.852287 O\n0.356086 0.139635 0.852294 O\n0.643885 0.783536 0.147730 O\n0.783518 0.643918 0.852311 O\n0.216451 0.860388 0.147720 O\n0.139594 0.356104 0.147708 O\n0.666645 0.333339 0.618912 O\n0.333317 0.666684 0.381109 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Tl",
"V",
"S",
"O"
],
"chemical_system": "O-S-Tl-V",
"density": 3.8179175399053817,
"density_atomic": 0.06166151349199782,
"volume": 194.61085724983562,
"volume_molar": 9.766449798189806,
"formula_full": "Tl1 V1 S2 O8",
"formula_reduced": "TlV(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -82.99112101,
"energy_per_atom": -6.915926750833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.79512101,
"band_gap": 2.0345,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0043108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.610000Z",
"spacegroup": 150
},
{
"id": "mp-1210817",
"created_at": "2022-09-04T14:41:59.251020Z",
"structure_string": "Mn4 Al4 Si4 O20\n1.0\n5.724093 0.000000 0.000000\n0.000000 8.092516 0.000000\n0.000000 0.000000 8.207263\nMn Al Si O\n4 4 4 20\ndirect\n0.254993 0.000000 0.000000 Mn\n0.745007 0.000000 0.000000 Mn\n0.245007 0.500000 0.500000 Mn\n0.754993 0.500000 0.500000 Mn\n0.000000 0.624216 0.137366 Al\n0.000000 0.375784 0.862634 Al\n0.500000 0.875784 0.637366 Al\n0.500000 0.124216 0.362634 Al\n0.000000 0.250730 0.244764 Si\n0.000000 0.749270 0.755236 Si\n0.500000 0.249270 0.744764 Si\n0.500000 0.750730 0.255236 Si\n0.000000 0.396063 0.100762 O\n0.000000 0.603937 0.899238 O\n0.500000 0.103937 0.600762 O\n0.500000 0.896063 0.399238 O\n0.000000 0.574997 0.361380 O\n0.000000 0.425003 0.638620 O\n0.500000 0.925003 0.861380 O\n0.500000 0.074997 0.138620 O\n0.238579 0.251769 0.354829 O\n0.761421 0.748231 0.645171 O\n0.238579 0.748231 0.645171 O\n0.261421 0.248231 0.854829 O\n0.761421 0.251769 0.354829 O\n0.738579 0.751769 0.145171 O\n0.261421 0.751769 0.145171 O\n0.738579 0.248231 0.854829 O\n0.000000 0.075301 0.138934 O\n0.000000 0.924699 0.861066 O\n0.500000 0.424699 0.638934 O\n0.500000 0.575301 0.361066 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mn",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mn-O-Si",
"density": 3.319547243728507,
"density_atomic": 0.08417078545389797,
"volume": 380.1794153094489,
"volume_molar": 7.1546686032750015,
"formula_full": "Mn4 Al4 Si4 O20",
"formula_reduced": "MnAlSiO5",
"formula_anonymous": "ABCD5",
"energy": -266.24530521,
"energy_per_atom": -8.3201657878125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.83330521,
"band_gap": 1.7544000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0007606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.158000Z",
"spacegroup": 58
},
{
"id": "mp-1222528",
"created_at": "2022-09-04T14:42:03.116484Z",
"structure_string": "Lu2 Cu6 S6\n1.0\n6.559421 -3.321220 0.000000\n6.559421 3.321220 0.000000\n4.877794 0.000000 5.501240\nLu Cu S\n2 6 6\ndirect\n0.833452 0.833452 0.833452 Lu\n0.166548 0.166548 0.166548 Lu\n0.287846 0.960139 0.623755 Cu\n0.623755 0.287846 0.960139 Cu\n0.960139 0.623755 0.287846 Cu\n0.039861 0.376245 0.712154 Cu\n0.376245 0.712154 0.039861 Cu\n0.712154 0.039861 0.376245 Cu\n0.083446 0.752848 0.419500 S\n0.752848 0.419500 0.083446 S\n0.419500 0.083446 0.752848 S\n0.580500 0.916554 0.247151 S\n0.247152 0.580500 0.916554 S\n0.916554 0.247152 0.580500 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Lu",
"Cu",
"S"
],
"chemical_system": "Cu-Lu-S",
"density": 6.398516342090404,
"density_atomic": 0.05840826387263183,
"volume": 239.6921098447498,
"volume_molar": 10.310425889617608,
"formula_full": "Lu2 Cu6 S6",
"formula_reduced": "Lu(CuS)3",
"formula_anonymous": "AB3C3",
"energy": -73.19545611,
"energy_per_atom": -5.228246865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.17745611,
"band_gap": 1.5454000000000008,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.196000Z",
"spacegroup": 148
},
{
"id": "mp-1247322",
"created_at": "2022-09-04T14:42:03.127375Z",
"structure_string": "Nb2 C12 N18\n1.0\n7.001116 0.405667 0.000000\n9.868408 6.805576 0.000000\n0.000000 0.000000 12.355788\nNb C N\n2 12 18\ndirect\n0.000000 0.274269 0.250000 Nb\n0.000000 0.725731 0.750000 Nb\n0.686226 0.754472 0.250000 C\n0.686226 0.559301 0.750000 C\n0.313774 0.245528 0.750000 C\n0.313774 0.440699 0.250000 C\n0.688598 0.303731 0.902445 C\n0.688598 0.007671 0.097555 C\n0.688598 0.303731 0.597555 C\n0.688598 0.007671 0.402445 C\n0.311402 0.696269 0.097555 C\n0.311402 0.992329 0.902445 C\n0.311402 0.696269 0.402445 C\n0.311402 0.992329 0.597555 C\n0.000000 0.547230 0.250000 N\n0.000000 0.452770 0.750000 N\n0.388447 0.942655 0.250000 N\n0.388447 0.668898 0.750000 N\n0.611553 0.057345 0.750000 N\n0.611553 0.331102 0.250000 N\n0.000000 0.121425 0.943722 N\n0.000000 0.878575 0.056278 N\n0.000000 0.121425 0.556278 N\n0.000000 0.878575 0.443722 N\n0.392473 0.473203 0.869077 N\n0.392473 0.134324 0.130923 N\n0.392473 0.473203 0.630923 N\n0.392473 0.134324 0.369077 N\n0.607527 0.526797 0.130923 N\n0.607527 0.865676 0.869077 N\n0.607527 0.526797 0.369077 N\n0.607527 0.865676 0.630923 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Nb",
"C",
"N"
],
"chemical_system": "C-N-Nb",
"density": 1.7923785687664067,
"density_atomic": 0.05934191472766768,
"volume": 539.2478511496405,
"volume_molar": 10.148207700470822,
"formula_full": "Nb2 C12 N18",
"formula_reduced": "Nb(C2N3)3",
"formula_anonymous": "AB6C9",
"energy": -278.23746469,
"energy_per_atom": -8.6949207715625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.73946469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9969831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.246000Z",
"spacegroup": 63
},
{
"id": "mp-768605",
"created_at": "2022-09-04T14:41:59.751829Z",
"structure_string": "Ho8 Ti4 O20\n1.0\n3.715771 0.000000 0.000000\n0.000000 10.445133 0.000000\n0.000000 0.000000 11.241373\nHo Ti O\n8 4 20\ndirect\n0.250000 0.112219 0.276403 Ho\n0.250000 0.135877 0.943230 Ho\n0.750000 0.364123 0.443230 Ho\n0.750000 0.387781 0.776403 Ho\n0.250000 0.612219 0.223597 Ho\n0.250000 0.635877 0.556770 Ho\n0.750000 0.864123 0.056770 Ho\n0.750000 0.887781 0.723597 Ho\n0.250000 0.177999 0.620745 Ti\n0.750000 0.322001 0.120745 Ti\n0.250000 0.677999 0.879255 Ti\n0.750000 0.822001 0.379255 Ti\n0.750000 0.006867 0.895759 O\n0.250000 0.011479 0.659005 O\n0.250000 0.225747 0.456726 O\n0.750000 0.240003 0.617139 O\n0.750000 0.237298 0.271828 O\n0.250000 0.262702 0.771828 O\n0.250000 0.259997 0.117139 O\n0.750000 0.274253 0.956726 O\n0.750000 0.488521 0.159005 O\n0.250000 0.493133 0.395759 O\n0.750000 0.506867 0.604241 O\n0.250000 0.511479 0.840995 O\n0.250000 0.725747 0.043274 O\n0.750000 0.740003 0.882861 O\n0.750000 0.737298 0.228172 O\n0.250000 0.762702 0.728172 O\n0.250000 0.759997 0.382861 O\n0.750000 0.774253 0.543274 O\n0.750000 0.988521 0.340995 O\n0.250000 0.993133 0.104241 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ho",
"Ti",
"O"
],
"chemical_system": "Ho-O-Ti",
"density": 6.968368468978972,
"density_atomic": 0.07334452574323128,
"volume": 436.297047062891,
"volume_molar": 8.210756970578357,
"formula_full": "Ho8 Ti4 O20",
"formula_reduced": "Ho2TiO5",
"formula_anonymous": "AB2C5",
"energy": -291.81892304,
"energy_per_atom": -9.119341345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.07892304,
"band_gap": 3.2848999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.902000Z",
"spacegroup": 62
},
{
"id": "mp-1361554",
"created_at": "2022-09-04T14:42:03.132752Z",
"structure_string": "Ba4 Mg2 Cu2 Bi4 F28\n1.0\n2.678693 7.298653 0.000000\n-2.678693 7.298653 0.000000\n0.000000 0.006870 16.145779\nBa Mg Cu Bi F\n4 2 2 4 28\ndirect\n0.282705 0.078864 0.127549 Ba\n0.078864 0.282705 0.627549 Ba\n0.717295 0.921136 0.872451 Ba\n0.921136 0.717295 0.372451 Ba\n0.562465 0.437535 0.250000 Mg\n0.437535 0.562465 0.750000 Mg\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.161684 0.054682 0.377627 Bi\n0.838316 0.945318 0.622373 Bi\n0.054682 0.161684 0.877627 Bi\n0.945318 0.838316 0.122373 Bi\n0.146078 0.819474 0.828414 F\n0.428025 0.868526 0.955319 F\n0.571975 0.131474 0.044681 F\n0.893823 0.596900 0.102057 F\n0.395467 0.652590 0.108802 F\n0.347410 0.604533 0.391198 F\n0.868526 0.428025 0.455319 F\n0.180526 0.853922 0.671586 F\n0.003898 0.352445 0.280591 F\n0.106177 0.403100 0.897943 F\n0.435956 0.769888 0.262644 F\n0.403100 0.106177 0.397943 F\n0.769888 0.435956 0.762644 F\n0.564044 0.230112 0.737356 F\n0.652590 0.395467 0.608802 F\n0.996102 0.647555 0.719409 F\n0.723180 0.126742 0.485168 F\n0.853922 0.180526 0.171586 F\n0.276820 0.873258 0.514832 F\n0.126742 0.723180 0.985168 F\n0.131474 0.571975 0.544681 F\n0.230112 0.564044 0.237356 F\n0.352445 0.003898 0.780591 F\n0.873258 0.276820 0.014832 F\n0.604533 0.347410 0.891198 F\n0.819474 0.146078 0.328414 F\n0.647555 0.996102 0.219409 F\n0.596900 0.893823 0.602057 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Cu",
"Bi",
"F"
],
"chemical_system": "Ba-Bi-Cu-F-Mg",
"density": 5.504782907593276,
"density_atomic": 0.06335856504994548,
"volume": 631.3274293454729,
"volume_molar": 9.50485661291848,
"formula_full": "Ba4 Mg2 Cu2 Bi4 F28",
"formula_reduced": "Ba2MgCuBi2F14",
"formula_anonymous": "ABC2D2E14",
"energy": -215.43991982,
"energy_per_atom": -5.3859979955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.50391982,
"band_gap": 1.3099999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0013379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.968000Z",
"spacegroup": 15
},
{
"id": "mp-756693",
"created_at": "2022-09-04T14:42:03.152396Z",
"structure_string": "Fe13 O15\n1.0\n5.304176 0.000000 0.000000\n0.756947 6.841792 0.000000\n2.490520 2.446247 8.368223\nFe O\n13 15\ndirect\n0.252466 0.598327 0.438244 Fe\n0.607663 0.586690 0.099106 Fe\n0.802930 0.789975 0.294219 Fe\n0.117293 0.774286 0.975341 Fe\n0.460404 0.793074 0.637365 Fe\n0.000000 0.000000 0.500000 Fe\n0.882707 0.225714 0.024659 Fe\n0.318036 0.018721 0.170616 Fe\n0.539596 0.206926 0.362635 Fe\n0.681964 0.981279 0.829384 Fe\n0.197070 0.210025 0.705781 Fe\n0.392337 0.413310 0.900894 Fe\n0.747534 0.401673 0.561756 Fe\n0.520277 0.716936 0.870826 O\n0.720835 0.904685 0.067084 O\n0.848376 0.717535 0.515215 O\n0.071657 0.925101 0.735284 O\n0.198393 0.733332 0.205325 O\n0.412450 0.909484 0.389637 O\n0.587550 0.090516 0.610363 O\n0.279165 0.095315 0.932916 O\n0.928343 0.074899 0.264716 O\n0.479723 0.283064 0.129174 O\n0.650655 0.512315 0.336170 O\n0.801607 0.266668 0.794675 O\n0.151624 0.282465 0.484785 O\n0.349345 0.487685 0.663830 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.281951338778727,
"density_atomic": 0.09220128915174636,
"volume": 303.6833894363142,
"volume_molar": 6.531514705926362,
"formula_full": "Fe13 O15",
"formula_reduced": "Fe13O15",
"formula_anonymous": "A13B15",
"energy": -225.92471347,
"energy_per_atom": -8.068739766785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.29171347,
"band_gap": 0.9051,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9998537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.925000Z",
"spacegroup": 2
},
{
"id": "mp-1210041",
"created_at": "2022-09-04T14:42:01.106123Z",
"structure_string": "Nb12 Al22 Ir2\n1.0\n4.477367 -7.755026 0.000000\n4.477367 7.755026 0.000000\n0.000000 0.000000 8.224996\nNb Al Ir\n12 22 2\ndirect\n0.339926 0.000000 0.062534 Nb\n0.660074 0.000000 0.937466 Nb\n0.000000 0.339926 0.062534 Nb\n0.660074 0.000000 0.562534 Nb\n0.000000 0.339926 0.437466 Nb\n0.000000 0.660074 0.937466 Nb\n0.339926 0.000000 0.437466 Nb\n0.000000 0.660074 0.562534 Nb\n0.660074 0.660074 0.062534 Nb\n0.339926 0.339926 0.937466 Nb\n0.339926 0.339926 0.562534 Nb\n0.660074 0.660074 0.437466 Nb\n0.160849 0.490905 0.750000 Al\n0.839151 0.509095 0.250000 Al\n0.509095 0.669944 0.750000 Al\n0.490905 0.160849 0.750000 Al\n0.490905 0.330056 0.250000 Al\n0.509095 0.839151 0.250000 Al\n0.330056 0.839151 0.750000 Al\n0.669944 0.509095 0.750000 Al\n0.669944 0.160849 0.250000 Al\n0.330056 0.490905 0.250000 Al\n0.839151 0.330056 0.750000 Al\n0.160849 0.669944 0.250000 Al\n0.333333 0.666667 0.500000 Al\n0.666667 0.333333 0.500000 Al\n0.666667 0.333333 0.000000 Al\n0.333333 0.666667 0.000000 Al\n0.166029 0.000000 0.750000 Al\n0.833971 0.000000 0.250000 Al\n0.000000 0.166029 0.750000 Al\n0.000000 0.833971 0.250000 Al\n0.833971 0.833971 0.750000 Al\n0.166029 0.166029 0.250000 Al\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nb",
"Al",
"Ir"
],
"chemical_system": "Al-Ir-Nb",
"density": 6.084527343107232,
"density_atomic": 0.0630276126761784,
"volume": 571.178226041336,
"volume_molar": 9.554765767411174,
"formula_full": "Nb12 Al22 Ir2",
"formula_reduced": "Nb6Al11Ir",
"formula_anonymous": "AB6C11",
"energy": -236.58901482,
"energy_per_atom": -6.571917078333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.58901482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.412000Z",
"spacegroup": 193
},
{
"id": "mp-778729",
"created_at": "2022-09-04T14:42:03.193087Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.875169 0.002155 -0.000040\n0.005874 14.491698 -0.000215\n-0.000024 -0.000047 3.160741\nMn O F\n6 4 8\ndirect\n0.929105 0.008947 0.000447 Mn\n0.070592 0.324319 0.000047 Mn\n0.999941 0.666813 0.999964 Mn\n0.500291 0.166560 0.499929 Mn\n0.570335 0.509400 0.499731 Mn\n0.429625 0.824101 0.499986 Mn\n0.237204 0.264038 0.500064 O\n0.263360 0.763995 0.999990 O\n0.736260 0.569412 0.999989 O\n0.763732 0.069103 0.500049 O\n0.205453 0.602903 0.499965 F\n0.127363 0.939224 0.500010 F\n0.294279 0.102858 0.999973 F\n0.372601 0.439623 0.999929 F\n0.705836 0.230481 0.999886 F\n0.627225 0.893690 0.999990 F\n0.872820 0.394117 0.499966 F\n0.793978 0.730419 0.500085 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.057290468115193,
"density_atomic": 0.08060736466119284,
"volume": 223.30465802544492,
"volume_molar": 7.470956016627183,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.74212956,
"energy_per_atom": -7.54122942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.29012956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9458945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.667000Z",
"spacegroup": 58
},
{
"id": "mp-1173093",
"created_at": "2022-09-04T14:42:05.692566Z",
"structure_string": "Y8 Ti8 O28\n1.0\n7.435786 0.000000 0.000000\n0.000000 7.264349 0.000000\n0.000000 0.443663 10.731396\nY Ti O\n8 8 28\ndirect\n0.940116 0.000000 0.000000 Y\n0.237771 0.245667 0.227678 Y\n0.083798 0.000000 0.500000 Y\n0.237771 0.754333 0.772322 Y\n0.705331 0.785597 0.263244 Y\n0.024437 0.500000 0.500000 Y\n0.463025 0.500000 0.000000 Y\n0.705331 0.214403 0.736756 Y\n0.903655 0.500000 0.000000 Ti\n0.765625 0.232379 0.250065 Ti\n0.224470 0.248955 0.771208 Ti\n0.494639 0.000000 0.000000 Ti\n0.505652 0.000000 0.500000 Ti\n0.765625 0.767621 0.749935 Ti\n0.224470 0.751045 0.228792 Ti\n0.617508 0.500000 0.500000 Ti\n0.959977 0.710518 0.886707 O\n0.156400 0.284687 0.608045 O\n0.035854 0.101563 0.816155 O\n0.013232 0.250082 0.365673 O\n0.550738 0.344385 0.227058 O\n0.332836 0.946073 0.617324 O\n0.442992 0.844356 0.181348 O\n0.700953 0.048245 0.118704 O\n0.332836 0.053927 0.382676 O\n0.535211 0.734962 0.455088 O\n0.349474 0.808988 0.957992 O\n0.013232 0.749918 0.634327 O\n0.035854 0.898437 0.183845 O\n0.225537 0.537289 0.143923 O\n0.156400 0.715313 0.391955 O\n0.741293 0.627132 0.084487 O\n0.779666 0.489859 0.628036 O\n0.225537 0.462711 0.856077 O\n0.741293 0.372868 0.915513 O\n0.349474 0.191012 0.042008 O\n0.535211 0.265038 0.544912 O\n0.442992 0.155644 0.818652 O\n0.700953 0.951755 0.881296 O\n0.726226 0.960773 0.630568 O\n0.726226 0.039227 0.369432 O\n0.550738 0.655615 0.772942 O\n0.779666 0.510141 0.371964 O\n0.959977 0.289482 0.113293 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"Ti",
"O"
],
"chemical_system": "O-Ti-Y",
"density": 4.417742693327731,
"density_atomic": 0.07590543478422548,
"volume": 579.6686380241115,
"volume_molar": 7.933741209860655,
"formula_full": "Y8 Ti8 O28",
"formula_reduced": "Y2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -411.91429399,
"energy_per_atom": -9.361688499772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.67829399,
"band_gap": 2.8553,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.091000Z",
"spacegroup": 3
}
]
}