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=12112",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12110",
"results": [
{
"id": "mp-17245",
"created_at": "2022-09-04T14:41:34.182229Z",
"structure_string": "Na6 Ta2 F16\n1.0\n2.723785 5.874118 0.000000\n-2.723785 5.874118 0.000000\n0.000000 5.852372 9.726499\nNa Ta F\n6 2 16\ndirect\n0.288059 0.275342 0.602768 Na\n0.724658 0.711941 0.897232 Na\n0.711941 0.724658 0.397232 Na\n0.275342 0.288059 0.102768 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.562878 0.437122 0.750000 Ta\n0.437122 0.562878 0.250000 Ta\n0.628368 0.110254 0.714545 F\n0.889746 0.371632 0.785455 F\n0.371632 0.889746 0.285455 F\n0.110254 0.628368 0.214545 F\n0.204725 0.452995 0.860293 F\n0.547005 0.795275 0.639707 F\n0.795275 0.547005 0.139707 F\n0.452995 0.204725 0.360293 F\n0.658595 0.374673 0.388817 F\n0.625327 0.341405 0.111183 F\n0.341405 0.625327 0.611183 F\n0.374673 0.658595 0.888817 F\n0.109131 0.675179 0.416148 F\n0.324821 0.890869 0.083852 F\n0.890869 0.324821 0.583852 F\n0.675179 0.109131 0.916148 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ta",
"F"
],
"chemical_system": "F-Na-Ta",
"density": 4.2884449157851465,
"density_atomic": 0.07710973476177993,
"volume": 311.2447484632744,
"volume_molar": 7.809832025235967,
"formula_full": "Na6 Ta2 F16",
"formula_reduced": "Na3TaF8",
"formula_anonymous": "AB3C8",
"energy": -142.93744473,
"energy_per_atom": -5.955726863750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.54544473,
"band_gap": 4.8651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.430000Z",
"spacegroup": 15
},
{
"id": "mp-29107",
"created_at": "2022-09-04T14:41:34.095125Z",
"structure_string": "Rb8 Hg12 Te16\n1.0\n7.411568 0.000000 0.000000\n0.000000 12.618555 0.000000\n0.000000 0.000000 14.902878\nRb Hg Te\n8 12 16\ndirect\n0.835359 0.635419 0.958328 Rb\n0.835359 0.364581 0.541672 Rb\n0.664641 0.135419 0.041672 Rb\n0.664641 0.864581 0.458328 Rb\n0.164641 0.364581 0.041672 Rb\n0.164641 0.635419 0.458328 Rb\n0.335359 0.864581 0.958328 Rb\n0.335359 0.135419 0.541672 Rb\n0.101030 0.000000 0.750000 Hg\n0.398970 0.500000 0.250000 Hg\n0.898970 0.000000 0.250000 Hg\n0.601030 0.500000 0.750000 Hg\n0.160442 0.658931 0.745745 Hg\n0.160442 0.341069 0.754255 Hg\n0.339558 0.158931 0.254255 Hg\n0.339558 0.841069 0.245745 Hg\n0.839558 0.341069 0.254255 Hg\n0.839558 0.658931 0.245745 Hg\n0.660442 0.841069 0.745745 Hg\n0.660442 0.158931 0.754255 Hg\n0.355057 0.578389 0.887757 Te\n0.355057 0.421611 0.612243 Te\n0.144943 0.078389 0.112243 Te\n0.144943 0.921611 0.387757 Te\n0.830412 0.346413 0.841888 Te\n0.830412 0.653587 0.658112 Te\n0.669588 0.846413 0.158112 Te\n0.669588 0.153587 0.341888 Te\n0.169588 0.653587 0.158112 Te\n0.169588 0.346413 0.341888 Te\n0.330412 0.153587 0.841888 Te\n0.330412 0.846413 0.658112 Te\n0.855057 0.078389 0.612243 Te\n0.855057 0.921611 0.887757 Te\n0.644943 0.578389 0.387757 Te\n0.644943 0.421611 0.112243 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Hg",
"Te"
],
"chemical_system": "Hg-Rb-Te",
"density": 6.114791039237482,
"density_atomic": 0.02582929973347509,
"volume": 1393.7660088145385,
"volume_molar": 23.315153032179314,
"formula_full": "Rb8 Hg12 Te16",
"formula_reduced": "Rb2Hg3Te4",
"formula_anonymous": "A2B3C4",
"energy": -86.44362199999999,
"energy_per_atom": -2.401211722222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.691622,
"band_gap": 1.1996999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.498000Z",
"spacegroup": 60
},
{
"id": "mp-754248",
"created_at": "2022-09-04T14:41:34.096759Z",
"structure_string": "Li4 Mn6 Nb2 O16\n1.0\n3.014308 -5.220600 0.000200\n9.327687 1.904405 5.038561\n-3.014173 1.740089 4.922050\nLi Mn Nb O\n4 6 2 16\ndirect\n0.874177 0.188747 0.937088 Li\n0.874192 0.688726 0.437095 Li\n0.125809 0.311279 0.562904 Li\n0.125823 0.811257 0.062911 Li\n0.499981 0.000017 0.499985 Mn\n0.000007 0.000002 0.500019 Mn\n0.500030 0.999968 0.000015 Mn\n0.500044 0.500000 0.000001 Mn\n0.999959 0.499986 0.999996 Mn\n0.499984 0.499981 0.500013 Mn\n0.500010 0.749996 0.750004 Nb\n0.499997 0.250007 0.249997 Nb\n0.726098 0.410833 0.863045 O\n0.726086 0.910848 0.363043 O\n0.273912 0.089155 0.636956 O\n0.273903 0.589168 0.136950 O\n0.734516 0.628104 0.097084 O\n0.734493 0.128116 0.597059 O\n0.274847 0.628091 0.637418 O\n0.274853 0.128108 0.137420 O\n0.734507 0.628110 0.637420 O\n0.734490 0.128123 0.137428 O\n0.265506 0.871882 0.862569 O\n0.265491 0.371894 0.362576 O\n0.725144 0.871899 0.862576 O\n0.725154 0.371913 0.362579 O\n0.265504 0.871890 0.402937 O\n0.265483 0.371902 0.902912 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O",
"density": 4.136809145047706,
"density_atomic": 0.08728134435973552,
"volume": 320.80165819394637,
"volume_molar": 6.899688363161973,
"formula_full": "Li4 Mn6 Nb2 O16",
"formula_reduced": "Li2Mn3NbO8",
"formula_anonymous": "AB2C3D8",
"energy": -226.33017502,
"energy_per_atom": -8.083220536428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.33017502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.172000Z",
"spacegroup": 166
},
{
"id": "mp-1237425",
"created_at": "2022-09-04T14:41:34.102851Z",
"structure_string": "Tb7 Co6 Sn23\n1.0\n5.058433 -8.761463 0.000000\n5.058433 8.761463 0.000000\n0.000000 0.000000 10.934671\nTb Co Sn\n7 6 23\ndirect\n0.000000 0.000000 0.000000 Tb\n0.951990 0.475995 0.709095 Tb\n0.524005 0.048010 0.709095 Tb\n0.524005 0.475995 0.709095 Tb\n0.048010 0.524005 0.290905 Tb\n0.475995 0.951990 0.290905 Tb\n0.475995 0.524005 0.290905 Tb\n0.387985 0.193992 0.851176 Co\n0.806008 0.612015 0.851176 Co\n0.806008 0.193992 0.851176 Co\n0.612015 0.806008 0.148824 Co\n0.193992 0.387985 0.148824 Co\n0.193992 0.806008 0.148824 Co\n0.666667 0.333333 0.201387 Sn\n0.333333 0.666667 0.798613 Sn\n0.456704 0.228352 0.444163 Sn\n0.771648 0.543296 0.444163 Sn\n0.771648 0.228352 0.444163 Sn\n0.543296 0.771648 0.555837 Sn\n0.228352 0.456704 0.555837 Sn\n0.228352 0.771648 0.555837 Sn\n0.233234 0.116617 0.678031 Sn\n0.883383 0.766766 0.678031 Sn\n0.883383 0.116617 0.678031 Sn\n0.766766 0.883383 0.321969 Sn\n0.116617 0.233234 0.321969 Sn\n0.116617 0.883383 0.321969 Sn\n0.000000 0.000000 0.500000 Sn\n0.348547 0.000000 0.000000 Sn\n0.651453 0.651453 0.000000 Sn\n0.000000 0.348547 0.000000 Sn\n0.348547 0.348547 0.000000 Sn\n0.000000 0.651453 0.000000 Sn\n0.651453 0.000000 0.000000 Sn\n0.666667 0.333333 0.893022 Sn\n0.333333 0.666667 0.106978 Sn\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tb",
"Co",
"Sn"
],
"chemical_system": "Co-Sn-Tb",
"density": 7.189493764136999,
"density_atomic": 0.03714275821075101,
"volume": 969.2333508387582,
"volume_molar": 16.21349907788185,
"formula_full": "Tb7 Co6 Sn23",
"formula_reduced": "Tb7Co6Sn23",
"formula_anonymous": "A6B7C23",
"energy": -171.84790631,
"energy_per_atom": -4.773552953055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.84790631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0398829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.462000Z",
"spacegroup": 164
},
{
"id": "mp-21926",
"created_at": "2022-09-04T14:41:34.108195Z",
"structure_string": "Sr8 Fe16 O32\n1.0\n11.030961 0.000000 0.000000\n0.000000 8.246906 0.000000\n0.000000 7.912649 9.342483\nSr Fe O\n8 16 32\ndirect\n0.390192 0.721074 0.273207 Sr\n0.890192 0.278926 0.226793 Sr\n0.609808 0.278926 0.726793 Sr\n0.109808 0.721074 0.773207 Sr\n0.846562 0.702937 0.298431 Sr\n0.346562 0.297063 0.201569 Sr\n0.153438 0.297063 0.701569 Sr\n0.653438 0.702937 0.798431 Sr\n0.612079 0.663319 0.094380 Fe\n0.112079 0.336681 0.405620 Fe\n0.387921 0.336681 0.905620 Fe\n0.887921 0.663319 0.594380 Fe\n0.387104 0.757970 0.568892 Fe\n0.887104 0.242030 0.931108 Fe\n0.612896 0.242030 0.431108 Fe\n0.112896 0.757970 0.068892 Fe\n0.636047 0.103482 0.092313 Fe\n0.136047 0.896518 0.407687 Fe\n0.363953 0.896518 0.907687 Fe\n0.863953 0.103482 0.592313 Fe\n0.639120 0.844946 0.432218 Fe\n0.139120 0.155054 0.067782 Fe\n0.360880 0.155054 0.567782 Fe\n0.860880 0.844946 0.932218 Fe\n0.480210 0.746513 0.442489 O\n0.980210 0.253487 0.057511 O\n0.519790 0.253487 0.557511 O\n0.019790 0.746513 0.942489 O\n0.523786 0.799838 0.920499 O\n0.023786 0.200162 0.579501 O\n0.476214 0.200162 0.079501 O\n0.976214 0.799838 0.420499 O\n0.216576 0.680298 0.587888 O\n0.716576 0.319702 0.912112 O\n0.783424 0.319702 0.412112 O\n0.283424 0.680298 0.087888 O\n0.759092 0.597203 0.046391 O\n0.259092 0.402797 0.453609 O\n0.240908 0.402797 0.953609 O\n0.740908 0.597203 0.546391 O\n0.530383 0.417008 0.252004 O\n0.030383 0.582992 0.247996 O\n0.469617 0.582992 0.747996 O\n0.969617 0.417008 0.752004 O\n0.724064 0.034138 0.252831 O\n0.224064 0.965862 0.247169 O\n0.275936 0.965862 0.747169 O\n0.775936 0.034138 0.752831 O\n0.864248 0.949073 0.030520 O\n0.364248 0.050927 0.469480 O\n0.135752 0.050927 0.969480 O\n0.635752 0.949073 0.530520 O\n0.889465 0.824178 0.655982 O\n0.389465 0.175822 0.844018 O\n0.110535 0.175822 0.344018 O\n0.610535 0.824178 0.155982 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 4.115624740182445,
"density_atomic": 0.06589027455530172,
"volume": 849.8978093193282,
"volume_molar": 9.139650427386846,
"formula_full": "Sr8 Fe16 O32",
"formula_reduced": "Sr(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -427.68570805,
"energy_per_atom": -7.637244786607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.60570805,
"band_gap": 1.6125,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.856000Z",
"spacegroup": 14
},
{
"id": "mp-3633",
"created_at": "2022-09-04T14:41:34.109301Z",
"structure_string": "Er1 Al8 Fe4\n1.0\n-4.338361 4.338361 2.508660\n4.338361 -4.338361 2.508660\n4.338361 4.338361 -2.508660\nEr Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.660163 0.000000 0.660162 Al\n0.000000 0.660163 0.660162 Al\n0.000000 0.339838 0.339838 Al\n0.339838 0.000000 0.339837 Al\n0.720092 0.500000 0.220092 Al\n0.500000 0.720092 0.220092 Al\n0.500000 0.279908 0.779908 Al\n0.279908 0.500000 0.779908 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Er",
"Al",
"Fe"
],
"chemical_system": "Al-Er-Fe",
"density": 5.332372843785939,
"density_atomic": 0.06883196710951955,
"volume": 188.86573413361134,
"volume_molar": 8.74904642841034,
"formula_full": "Er1 Al8 Fe4",
"formula_reduced": "Er(Al2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -74.02084339,
"energy_per_atom": -5.69391103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.02084339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3609601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.313000Z",
"spacegroup": 139
},
{
"id": "mp-7667",
"created_at": "2022-09-04T14:41:34.115685Z",
"structure_string": "K4 S6\n1.0\n3.672080 -5.114211 0.000000\n3.672080 5.114211 0.000000\n0.000000 0.000000 7.587627\nK S\n4 6\ndirect\n0.417481 0.582519 0.157021 K\n0.582519 0.417481 0.657021 K\n0.894319 0.105681 0.886944 K\n0.105681 0.894319 0.386944 K\n0.387109 0.072638 0.000384 S\n0.612891 0.927362 0.500384 S\n0.927362 0.612891 0.000384 S\n0.072638 0.387109 0.500384 S\n0.800190 0.199810 0.345966 S\n0.199810 0.800190 0.845966 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"K",
"S"
],
"chemical_system": "K-S",
"density": 2.0322536407377974,
"density_atomic": 0.03508918287570863,
"volume": 284.9881125879039,
"volume_molar": 17.16238528931085,
"formula_full": "K4 S6",
"formula_reduced": "K2S3",
"formula_anonymous": "A2B3",
"energy": -40.18105083,
"energy_per_atom": -4.018105083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.16305083,
"band_gap": 1.2855,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.412000Z",
"spacegroup": 36
},
{
"id": "mp-19928",
"created_at": "2022-09-04T14:41:34.274806Z",
"structure_string": "Hf2 Cu1 Sb3\n1.0\n3.913674 0.000000 0.000000\n0.000000 3.913674 0.000000\n0.000000 0.000000 8.585317\nHf Cu Sb\n2 1 3\ndirect\n0.000000 0.500000 0.737232 Hf\n0.500000 0.000000 0.262768 Hf\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.377400 Sb\n0.500000 0.000000 0.622600 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"Cu",
"Sb"
],
"chemical_system": "Cu-Hf-Sb",
"density": 9.922904424279498,
"density_atomic": 0.04562738936456734,
"volume": 131.49996271010397,
"volume_molar": 13.198521422916622,
"formula_full": "Hf2 Cu1 Sb3",
"formula_reduced": "Hf2CuSb3",
"formula_anonymous": "AB2C3",
"energy": -39.09692406,
"energy_per_atom": -6.51615401,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.52092406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.13e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.575000Z",
"spacegroup": 115
},
{
"id": "mp-1666930",
"created_at": "2022-09-04T14:41:34.129970Z",
"structure_string": "Li10 Cr4 Co6 O20\n1.0\n-1.024904 4.969549 -0.146168\n-2.723644 2.283104 6.948223\n10.152077 0.391035 0.077657\nLi Cr Co O\n10 4 6 20\ndirect\n0.006180 0.504245 0.250136 Li\n0.998993 0.502325 0.751099 Li\n0.501472 0.417095 0.104972 Li\n0.495723 0.413982 0.602508 Li\n0.490729 0.588526 0.392266 Li\n0.500190 0.585889 0.899377 Li\n0.511727 0.782297 0.203379 Li\n0.513990 0.787641 0.698304 Li\n0.492354 0.212477 0.302255 Li\n0.484841 0.213104 0.798128 Li\n0.005326 0.694598 0.055334 Cr\n0.999853 0.696345 0.547068 Cr\n0.999282 0.303133 0.449844 Cr\n0.000724 0.303925 0.949275 Cr\n0.499711 0.998672 0.497437 Co\n0.502104 0.998295 0.000945 Co\n0.999252 0.898756 0.350438 Co\n0.009550 0.888592 0.845444 Co\n0.993513 0.109725 0.156595 Co\n0.987334 0.114396 0.655401 Co\n0.233321 0.859392 0.026830 O\n0.232219 0.866494 0.517637 O\n0.757037 0.132643 0.472756 O\n0.771073 0.137845 0.972846 O\n0.770908 0.945864 0.178956 O\n0.750450 0.947876 0.661437 O\n0.237831 0.043955 0.335194 O\n0.240394 0.050672 0.828020 O\n0.770772 0.544507 0.070060 O\n0.767352 0.548368 0.567269 O\n0.231969 0.450073 0.430137 O\n0.232279 0.452773 0.930674 O\n0.260021 0.229775 0.112155 O\n0.252110 0.229527 0.610070 O\n0.757310 0.773139 0.384941 O\n0.744274 0.768846 0.890299 O\n0.229256 0.667512 0.229784 O\n0.225437 0.669100 0.725410 O\n0.774096 0.331800 0.272357 O\n0.769046 0.335824 0.772963 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.414166019631061,
"density_atomic": 0.11181175306021376,
"volume": 357.74414500467475,
"volume_molar": 5.385963993210004,
"formula_full": "Li10 Cr4 Co6 O20",
"formula_reduced": "Li5Cr2Co3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -275.89365594000003,
"energy_per_atom": -6.897341398500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.32965594,
"band_gap": 0.4173,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.945000Z",
"spacegroup": 1
},
{
"id": "mp-559577",
"created_at": "2022-09-04T14:41:34.135757Z",
"structure_string": "Na20 U16 W10 O88\n1.0\n11.937802 12.517687 0.000000\n-11.937802 12.517687 0.000000\n0.000000 0.560765 6.815896\nNa U W O\n20 16 10 88\ndirect\n0.872121 0.627466 0.316974 Na\n0.957706 0.546822 0.793990 Na\n0.952856 0.047144 0.250000 Na\n0.127879 0.372534 0.683026 Na\n0.788996 0.704895 0.827338 Na\n0.627466 0.872121 0.816974 Na\n0.392611 0.607389 0.250000 Na\n0.546822 0.957706 0.293990 Na\n0.893796 0.106204 0.750000 Na\n0.704895 0.788996 0.327338 Na\n0.106204 0.893796 0.250000 Na\n0.042294 0.453178 0.206010 Na\n0.372534 0.127879 0.183026 Na\n0.547416 0.452584 0.250000 Na\n0.211004 0.295105 0.172662 Na\n0.047144 0.952856 0.750000 Na\n0.453178 0.042294 0.706010 Na\n0.607389 0.392611 0.750000 Na\n0.452584 0.547416 0.750000 Na\n0.295105 0.211004 0.672662 Na\n0.502137 0.250679 0.484185 U\n0.592518 0.661154 0.045255 U\n0.250687 0.998278 0.904958 U\n0.001722 0.749313 0.595042 U\n0.998278 0.250687 0.404958 U\n0.749313 0.001722 0.095042 U\n0.838590 0.906321 0.626335 U\n0.661154 0.592518 0.545255 U\n0.407482 0.338846 0.954745 U\n0.749321 0.497863 0.015815 U\n0.906321 0.838590 0.126335 U\n0.497863 0.749321 0.515815 U\n0.093679 0.161410 0.873665 U\n0.161410 0.093679 0.373665 U\n0.338846 0.407482 0.454745 U\n0.250679 0.502137 0.984185 U\n0.662411 0.067373 0.622136 W\n0.569541 0.168988 0.963819 W\n0.932627 0.337589 0.877864 W\n0.430459 0.831012 0.036181 W\n0.337589 0.932627 0.377864 W\n0.168988 0.569541 0.463819 W\n0.831012 0.430459 0.536181 W\n0.246384 0.753616 0.250000 W\n0.067373 0.662411 0.122136 W\n0.753616 0.246384 0.750000 W\n0.667578 0.250643 0.914379 O\n0.742634 0.000164 0.723282 O\n0.670887 0.930291 0.125874 O\n0.999836 0.257366 0.776718 O\n0.805743 0.431156 0.280451 O\n0.654650 0.090211 0.932930 O\n0.159039 0.592251 0.147264 O\n0.928122 0.172182 0.442946 O\n0.593525 0.680295 0.365160 O\n0.981681 0.915008 0.109254 O\n0.814206 0.935522 0.320029 O\n0.069709 0.329113 0.374126 O\n0.086257 0.173341 0.550503 O\n0.570010 0.331195 0.475572 O\n0.064478 0.185794 0.179971 O\n0.156476 0.754061 0.125119 O\n0.749357 0.332422 0.585621 O\n0.689895 0.065786 0.359610 O\n0.754061 0.156476 0.625119 O\n0.407749 0.840961 0.352736 O\n0.245939 0.843524 0.374881 O\n0.406475 0.319705 0.634840 O\n0.897712 0.507029 0.513970 O\n0.511867 0.256340 0.855099 O\n0.418785 0.478480 0.421066 O\n0.492971 0.102288 0.986030 O\n0.934214 0.310105 0.140390 O\n0.438550 0.317296 0.258991 O\n0.592251 0.159039 0.647264 O\n0.682704 0.561450 0.241009 O\n0.826659 0.913743 0.949497 O\n0.317296 0.438550 0.758991 O\n0.760077 0.833190 0.646131 O\n0.102288 0.492971 0.486030 O\n0.071878 0.827818 0.557054 O\n0.172182 0.928122 0.942946 O\n0.090211 0.654650 0.432930 O\n0.830474 0.566834 0.000221 O\n0.331195 0.570010 0.975572 O\n0.744218 0.660197 0.512475 O\n0.239923 0.166810 0.353869 O\n0.840961 0.407749 0.852736 O\n0.843524 0.245939 0.874881 O\n0.935522 0.814206 0.820029 O\n0.310105 0.934214 0.640390 O\n0.431156 0.805743 0.780451 O\n0.827818 0.071878 0.057054 O\n0.930291 0.670887 0.625874 O\n0.668805 0.429990 0.024428 O\n0.478480 0.418785 0.921066 O\n0.909789 0.345350 0.567070 O\n0.000164 0.742634 0.223282 O\n0.084992 0.018319 0.390746 O\n0.065786 0.689895 0.859610 O\n0.257366 0.999836 0.276718 O\n0.488133 0.743660 0.144901 O\n0.329113 0.069709 0.874126 O\n0.256340 0.511867 0.355099 O\n0.185794 0.064478 0.679971 O\n0.586415 0.999049 0.631956 O\n0.561450 0.682704 0.741009 O\n0.339803 0.255782 0.987525 O\n0.018319 0.084992 0.890746 O\n0.000951 0.413585 0.868044 O\n0.999049 0.586415 0.131956 O\n0.194257 0.568844 0.719549 O\n0.521520 0.581215 0.078934 O\n0.433166 0.169526 0.499779 O\n0.166810 0.239923 0.853869 O\n0.743660 0.488133 0.644901 O\n0.581215 0.521520 0.578934 O\n0.169526 0.433166 0.999779 O\n0.913743 0.826659 0.449497 O\n0.429990 0.668805 0.524428 O\n0.680295 0.593525 0.865160 O\n0.915008 0.981681 0.609254 O\n0.332422 0.749357 0.085621 O\n0.568844 0.194257 0.219549 O\n0.255782 0.339803 0.487525 O\n0.566834 0.830474 0.500221 O\n0.833190 0.760077 0.146131 O\n0.413585 0.000951 0.368044 O\n0.319705 0.406475 0.134840 O\n0.250643 0.667578 0.414379 O\n0.173341 0.086257 0.050503 O\n0.507029 0.897712 0.013970 O\n0.345350 0.909789 0.067070 O\n0.660197 0.744218 0.012475 O\n",
"nsites": 134,
"nelements": 4,
"elements": [
"Na",
"U",
"W",
"O"
],
"chemical_system": "Na-O-U-W",
"density": 6.125673608851541,
"density_atomic": 0.06578144180195135,
"volume": 2037.0486922958416,
"volume_molar": 9.154771611924991,
"formula_full": "Na20 U16 W10 O88",
"formula_reduced": "Na10U8W5O44",
"formula_anonymous": "A5B8C10D44",
"energy": -1162.85987261,
"energy_per_atom": -8.678058750820895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.02387261,
"band_gap": 1.7426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4531689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.207000Z",
"spacegroup": 15
},
{
"id": "mp-569704",
"created_at": "2022-09-04T14:41:34.138061Z",
"structure_string": "Tl4 Ni2 C8 N8\n1.0\n7.384986 0.000000 0.000000\n0.000000 6.313242 0.000000\n0.000000 3.746277 9.127981\nTl Ni C N\n4 2 8 8\ndirect\n0.347297 0.697927 0.579787 Tl\n0.152703 0.697927 0.079787 Tl\n0.847297 0.302073 0.920213 Tl\n0.652703 0.302073 0.420213 Tl\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.154187 0.249373 0.440943 C\n0.501109 0.005027 0.811620 C\n0.498891 0.994973 0.188380 C\n0.845813 0.750627 0.559057 C\n0.001109 0.994973 0.688380 C\n0.654187 0.750627 0.059057 C\n0.998891 0.005027 0.311620 C\n0.345813 0.249373 0.940943 C\n0.498230 0.990820 0.308498 N\n0.745167 0.594029 0.597530 N\n0.501770 0.009180 0.691502 N\n0.998230 0.009180 0.191502 N\n0.754833 0.594029 0.097530 N\n0.001770 0.990820 0.808498 N\n0.245167 0.405971 0.902470 N\n0.254833 0.405971 0.402470 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Tl",
"Ni",
"C",
"N"
],
"chemical_system": "C-N-Ni-Tl",
"density": 4.460062864009378,
"density_atomic": 0.051694678652294934,
"volume": 425.5757183050664,
"volume_molar": 11.649440362141902,
"formula_full": "Tl4 Ni2 C8 N8",
"formula_reduced": "Tl2Ni(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -159.14717736,
"energy_per_atom": -7.233962607272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.25917736,
"band_gap": 2.2866,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.579000Z",
"spacegroup": 14
},
{
"id": "mp-1037209",
"created_at": "2022-09-04T14:41:34.142758Z",
"structure_string": "Y1 Mg30 Nb1 O32\n1.0\n8.644093 0.000000 0.000000\n0.000000 8.644093 0.000000\n0.000000 0.000000 8.641822\nY Mg Nb O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254597 0.254597 0.000000 Mg\n0.745403 0.254597 0.000000 Mg\n0.254597 0.745403 0.000000 Mg\n0.745403 0.745403 0.000000 Mg\n0.250858 0.250858 0.500000 Mg\n0.749142 0.250858 0.500000 Mg\n0.250858 0.749142 0.500000 Mg\n0.749142 0.749142 0.500000 Mg\n0.256342 0.000000 0.256510 Mg\n0.743658 0.000000 0.256510 Mg\n0.249204 0.500000 0.252617 Mg\n0.750796 0.500000 0.252617 Mg\n0.256342 0.000000 0.743490 Mg\n0.743658 0.000000 0.743490 Mg\n0.249204 0.500000 0.747383 Mg\n0.750796 0.500000 0.747383 Mg\n0.000000 0.256342 0.256510 Mg\n0.500000 0.249204 0.252617 Mg\n0.000000 0.743658 0.256510 Mg\n0.500000 0.750796 0.252617 Mg\n0.000000 0.256342 0.743490 Mg\n0.500000 0.249204 0.747383 Mg\n0.000000 0.743658 0.743490 Mg\n0.500000 0.750796 0.747383 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.259101 O\n0.500000 0.000000 0.252410 O\n0.000000 0.500000 0.252410 O\n0.500000 0.500000 0.262161 O\n0.000000 0.000000 0.740899 O\n0.500000 0.000000 0.747590 O\n0.000000 0.500000 0.747590 O\n0.500000 0.500000 0.737839 O\n0.249468 0.249468 0.249195 O\n0.750532 0.249468 0.249195 O\n0.249468 0.750532 0.249195 O\n0.750532 0.750532 0.249195 O\n0.249468 0.249468 0.750805 O\n0.750532 0.249468 0.750805 O\n0.249468 0.750532 0.750805 O\n0.750532 0.750532 0.750805 O\n0.258100 0.000000 0.000000 O\n0.741900 0.000000 0.000000 O\n0.238654 0.500000 0.000000 O\n0.761346 0.500000 0.000000 O\n0.250790 0.000000 0.500000 O\n0.749210 0.000000 0.500000 O\n0.248409 0.500000 0.500000 O\n0.751591 0.500000 0.500000 O\n0.000000 0.258100 0.000000 O\n0.500000 0.238654 0.000000 O\n0.000000 0.741900 0.000000 O\n0.500000 0.761346 0.000000 O\n0.000000 0.250790 0.500000 O\n0.500000 0.248409 0.500000 O\n0.000000 0.749210 0.500000 O\n0.500000 0.751591 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Nb",
"O"
],
"chemical_system": "Mg-Nb-O-Y",
"density": 3.659252953507579,
"density_atomic": 0.0991141808175805,
"volume": 645.7199108348774,
"volume_molar": 6.075962804034814,
"formula_full": "Y1 Mg30 Nb1 O32",
"formula_reduced": "YMg30NbO32",
"formula_anonymous": "ABC30D32",
"energy": -411.67321891,
"energy_per_atom": -6.43239404546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.68921891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1199869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.028000Z",
"spacegroup": 123
}
]
}