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=-formation_energy&page=12146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12144",
"results": [
{
"id": "mp-631429",
"created_at": "2022-09-04T14:46:57.743683Z",
"structure_string": "Zr1 Cr1 Fe1\n1.0\n0.000000 2.927601 2.927601\n2.927601 0.000000 2.927601\n2.927601 2.927601 0.000000\nZr Cr Fe\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Cr\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Fe"
],
"chemical_system": "Cr-Fe-Zr",
"density": 6.586862045228424,
"density_atomic": 0.05977995703431961,
"volume": 50.18404409822013,
"volume_molar": 10.07384591551763,
"formula_full": "Zr1 Cr1 Fe1",
"formula_reduced": "ZrCrFe",
"formula_anonymous": "ABC",
"energy": -24.47156502,
"energy_per_atom": -8.15718834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.47156502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5976135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.547000Z",
"spacegroup": 216
},
{
"id": "mp-558244",
"created_at": "2022-09-04T14:46:57.754806Z",
"structure_string": "As2 I4 F12\n1.0\n5.161375 6.323609 0.000000\n-5.161375 6.323609 0.000000\n0.000000 1.179463 5.916821\nAs I F\n2 4 12\ndirect\n0.306328 0.306328 0.432426 As\n0.693672 0.693672 0.567574 As\n0.077292 0.760783 0.893563 I\n0.760783 0.077292 0.893563 I\n0.239217 0.922708 0.106437 I\n0.922708 0.239217 0.106437 I\n0.789004 0.543822 0.383514 F\n0.152197 0.395101 0.241120 F\n0.439876 0.439876 0.282401 F\n0.543822 0.789004 0.383514 F\n0.604899 0.847803 0.758880 F\n0.847803 0.604899 0.758880 F\n0.832357 0.832357 0.432975 F\n0.210996 0.456178 0.616486 F\n0.456178 0.210996 0.616486 F\n0.167643 0.167643 0.567025 F\n0.560124 0.560124 0.717599 F\n0.395101 0.152197 0.241120 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"As",
"I",
"F"
],
"chemical_system": "As-F-I",
"density": 3.8068023306432983,
"density_atomic": 0.04660404959589088,
"volume": 386.2325303504757,
"volume_molar": 12.921925910341871,
"formula_full": "As2 I4 F12",
"formula_reduced": "As(IF3)2",
"formula_anonymous": "AB2C6",
"energy": -72.83223418,
"energy_per_atom": -4.046235232222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.28823418,
"band_gap": 0.5218,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.376000Z",
"spacegroup": 12
},
{
"id": "mp-775936",
"created_at": "2022-09-04T14:46:57.766648Z",
"structure_string": "Na6 Li2 Cu2 P2 C2 O14\n1.0\n6.435693 0.000000 0.000000\n0.000000 5.159264 0.000000\n0.000000 0.076255 9.878658\nNa Li Cu P C O\n6 2 2 2 2 14\ndirect\n0.750000 0.228778 0.911234 Na\n0.016666 0.756529 0.759966 Na\n0.483334 0.756529 0.759966 Na\n0.516666 0.243471 0.240034 Na\n0.983334 0.243471 0.240034 Na\n0.250000 0.771222 0.088766 Na\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.250000 0.280013 0.665326 Cu\n0.750000 0.719987 0.334674 Cu\n0.750000 0.343641 0.592165 P\n0.250000 0.656359 0.407835 P\n0.250000 0.267902 0.953639 C\n0.750000 0.732098 0.046361 C\n0.750000 0.733580 0.913796 O\n0.250000 0.489549 0.889162 O\n0.250000 0.049474 0.889142 O\n0.944013 0.229244 0.669474 O\n0.555987 0.229244 0.669474 O\n0.250000 0.778294 0.553174 O\n0.750000 0.642177 0.592444 O\n0.250000 0.357823 0.407556 O\n0.750000 0.221706 0.446826 O\n0.055987 0.770756 0.330526 O\n0.444013 0.770756 0.330526 O\n0.750000 0.950526 0.110858 O\n0.750000 0.510451 0.110838 O\n0.250000 0.266420 0.086204 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"Li",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-Li-Na-O-P",
"density": 2.9811911418428605,
"density_atomic": 0.08536444296455498,
"volume": 328.005420378906,
"volume_molar": 7.0546243270169455,
"formula_full": "Na6 Li2 Cu2 P2 C2 O14",
"formula_reduced": "Na3LiCuPCO7",
"formula_anonymous": "ABCDE3F7",
"energy": -177.83820315,
"energy_per_atom": -6.351364398214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.22020315,
"band_gap": 1.1911999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.327000Z",
"spacegroup": 11
},
{
"id": "mp-1080305",
"created_at": "2022-09-04T14:46:57.874781Z",
"structure_string": "Ce2 Se4\n1.0\n13.265172 -2.095183 0.000000\n13.265172 2.095183 0.000000\n12.934246 0.000000 3.613844\nCe Se\n2 4\ndirect\n0.916652 0.916652 0.916652 Ce\n0.083329 0.083329 0.083329 Ce\n0.788300 0.788300 0.788300 Se\n0.625399 0.625399 0.625399 Se\n0.541316 0.541316 0.541316 Se\n0.378403 0.378403 0.378403 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 4.927351846972573,
"density_atomic": 0.0298687471380329,
"volume": 200.87886419447418,
"volume_molar": 20.162013264800795,
"formula_full": "Ce2 Se4",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -36.3459985,
"energy_per_atom": -6.057666416666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.4579985,
"band_gap": 0.3621000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0074232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.339000Z",
"spacegroup": 160
},
{
"id": "mp-1215348",
"created_at": "2022-09-04T14:46:58.012814Z",
"structure_string": "Zr5 Si3\n1.0\n3.723335 0.000000 0.000000\n0.000000 6.461146 0.000000\n0.000000 0.300303 7.150323\nZr Si\n5 3\ndirect\n0.500000 0.292009 0.837680 Zr\n0.500000 0.689667 0.139045 Zr\n0.500000 0.836557 0.708973 Zr\n0.500000 0.147542 0.332394 Zr\n0.000000 0.543743 0.484358 Zr\n0.000000 0.131365 0.605799 Si\n0.000000 0.369161 0.133500 Si\n0.000000 0.599956 0.868253 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Si"
],
"chemical_system": "Si-Zr",
"density": 5.216488129778483,
"density_atomic": 0.046507464038501055,
"volume": 172.01539936422304,
"volume_molar": 12.948761848237071,
"formula_full": "Zr5 Si3",
"formula_reduced": "Zr5Si3",
"formula_anonymous": "A3B5",
"energy": -62.16846163,
"energy_per_atom": -7.77105770375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.38146163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.845000Z",
"spacegroup": 6
},
{
"id": "mp-767727",
"created_at": "2022-09-04T14:46:57.701277Z",
"structure_string": "Li4 Mn8 O4 F20\n1.0\n4.674353 0.000000 0.000000\n0.000000 17.461897 0.000000\n0.000000 0.000000 5.023232\nLi Mn O F\n4 8 4 20\ndirect\n0.003995 0.384449 0.245565 Li\n0.003995 0.615551 0.745565 Li\n0.496005 0.884449 0.245565 Li\n0.496005 0.115551 0.745565 Li\n0.027561 0.278234 0.755545 Mn\n0.994178 0.055520 0.251743 Mn\n0.027561 0.721766 0.255545 Mn\n0.994178 0.944480 0.751743 Mn\n0.505822 0.555520 0.251743 Mn\n0.472439 0.778234 0.755545 Mn\n0.505822 0.444480 0.751743 Mn\n0.472439 0.221766 0.255545 Mn\n0.245010 0.289634 0.065890 O\n0.245010 0.710366 0.565890 O\n0.254990 0.210366 0.565890 O\n0.254990 0.789634 0.065890 O\n0.233243 0.628954 0.082966 F\n0.233243 0.371046 0.582966 F\n0.223623 0.040153 0.572628 F\n0.223623 0.959847 0.072628 F\n0.276377 0.459847 0.072628 F\n0.276377 0.540153 0.572628 F\n0.266757 0.871046 0.582966 F\n0.266757 0.128954 0.082966 F\n0.735734 0.791359 0.440169 F\n0.735734 0.208641 0.940169 F\n0.712341 0.866068 0.912422 F\n0.712341 0.133932 0.412422 F\n0.726594 0.462513 0.423070 F\n0.726594 0.537487 0.923070 F\n0.773406 0.037487 0.923070 F\n0.773406 0.962513 0.423070 F\n0.787659 0.366068 0.912422 F\n0.787659 0.633932 0.412422 F\n0.764266 0.291359 0.440169 F\n0.764266 0.708641 0.940169 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.6904800271380687,
"density_atomic": 0.08780238953310625,
"volume": 410.01162031502633,
"volume_molar": 6.858743585479901,
"formula_full": "Li4 Mn8 O4 F20",
"formula_reduced": "LiMn2OF5",
"formula_anonymous": "ABC2D5",
"energy": -234.73183514,
"energy_per_atom": -6.520328753888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.39983514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0001976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.153000Z",
"spacegroup": 29
},
{
"id": "mp-745190",
"created_at": "2022-09-04T14:46:57.704806Z",
"structure_string": "Co4 H48 S4 O40\n1.0\n3.695815 4.990960 0.000000\n-3.695815 4.990960 0.000000\n0.000000 3.872853 24.489964\nCo H S O\n4 48 4 40\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.983684 0.016316 0.750000 Co\n0.016316 0.983684 0.250000 Co\n0.024874 0.658426 0.579833 H\n0.341574 0.975126 0.920167 H\n0.975126 0.341574 0.420167 H\n0.658426 0.024874 0.079833 H\n0.281131 0.648220 0.557310 H\n0.351780 0.718869 0.942690 H\n0.718869 0.351780 0.442690 H\n0.648220 0.281131 0.057310 H\n0.730011 0.306872 0.566753 H\n0.693128 0.269989 0.933247 H\n0.269989 0.693128 0.433247 H\n0.306872 0.730011 0.066753 H\n0.672689 0.072615 0.584354 H\n0.927385 0.327311 0.915646 H\n0.327311 0.927385 0.415646 H\n0.072615 0.672689 0.084354 H\n0.296141 0.246963 0.497201 H\n0.753037 0.703859 0.002799 H\n0.703859 0.753037 0.502799 H\n0.246963 0.296141 0.997201 H\n0.330457 0.068258 0.551500 H\n0.931742 0.669543 0.948500 H\n0.669543 0.931742 0.448500 H\n0.068258 0.330457 0.051500 H\n0.312157 0.053490 0.802316 H\n0.946510 0.687843 0.697684 H\n0.687843 0.946510 0.197684 H\n0.053490 0.312157 0.302316 H\n0.346773 0.789420 0.799191 H\n0.210580 0.653227 0.700809 H\n0.653227 0.210580 0.200809 H\n0.789420 0.346773 0.299191 H\n0.962601 0.448251 0.780755 H\n0.551749 0.037399 0.719245 H\n0.037399 0.551749 0.219245 H\n0.448251 0.962601 0.280755 H\n0.889357 0.283183 0.829193 H\n0.716817 0.110643 0.670807 H\n0.110643 0.716817 0.170807 H\n0.283183 0.889357 0.329193 H\n0.250744 0.076986 0.655565 H\n0.923014 0.749256 0.844435 H\n0.749256 0.923014 0.344435 H\n0.076986 0.250744 0.155565 H\n0.127059 0.314734 0.679212 H\n0.685266 0.872941 0.820788 H\n0.872941 0.685266 0.320788 H\n0.314734 0.127059 0.179212 H\n0.578417 0.691283 0.622340 S\n0.308717 0.421583 0.877660 S\n0.421583 0.308717 0.377660 S\n0.691283 0.578417 0.122340 S\n0.814175 0.650876 0.635731 O\n0.349124 0.185825 0.864269 O\n0.185825 0.349124 0.364269 O\n0.650876 0.814175 0.135731 O\n0.445927 0.588720 0.665987 O\n0.411280 0.554073 0.834013 O\n0.554073 0.411280 0.334013 O\n0.588720 0.445927 0.165987 O\n0.578830 0.599079 0.569032 O\n0.400921 0.421170 0.930968 O\n0.421170 0.400921 0.430968 O\n0.599079 0.578830 0.069032 O\n0.468741 0.946213 0.614337 O\n0.053787 0.531259 0.885663 O\n0.531259 0.053787 0.385663 O\n0.946213 0.468741 0.114337 O\n0.126020 0.679932 0.546538 O\n0.320068 0.873980 0.953462 O\n0.873980 0.320068 0.453462 O\n0.679932 0.126020 0.046538 O\n0.797779 0.140009 0.570433 O\n0.859991 0.202221 0.929567 O\n0.202221 0.859991 0.429567 O\n0.140009 0.797779 0.070433 O\n0.246722 0.123897 0.518878 O\n0.876103 0.753278 0.981122 O\n0.753278 0.876103 0.481122 O\n0.123897 0.246722 0.018878 O\n0.315176 0.941362 0.776830 O\n0.058638 0.684824 0.723170 O\n0.684824 0.058638 0.223170 O\n0.941362 0.315176 0.276830 O\n0.903371 0.316346 0.789601 O\n0.683654 0.096629 0.710399 O\n0.096629 0.683654 0.210399 O\n0.316346 0.903371 0.289601 O\n0.114736 0.162774 0.678178 O\n0.837226 0.885264 0.821822 O\n0.885264 0.837226 0.321822 O\n0.162774 0.114736 0.178178 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-H-O-S",
"density": 1.934179634621727,
"density_atomic": 0.10625730033412814,
"volume": 903.4673354030842,
"volume_molar": 5.667507776936984,
"formula_full": "Co4 H48 S4 O40",
"formula_reduced": "CoH12SO10",
"formula_anonymous": "ABC10D12",
"energy": -534.11413245,
"energy_per_atom": -5.563688879687501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.08213245,
"band_gap": 2.1011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0128313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.740000Z",
"spacegroup": 15
},
{
"id": "mp-29685",
"created_at": "2022-09-04T14:46:57.708087Z",
"structure_string": "Rb2 Ag10 Se6\n1.0\n6.090856 0.000000 0.000000\n0.000000 6.090856 0.000000\n0.000000 0.000000 11.481449\nRb Ag Se\n2 10 6\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.797881 0.297881 0.811395 Ag\n0.297881 0.797881 0.188605 Ag\n0.702119 0.797881 0.811395 Ag\n0.797881 0.702119 0.188605 Ag\n0.500000 0.500000 0.000000 Ag\n0.202119 0.297881 0.188605 Ag\n0.000000 0.000000 0.000000 Ag\n0.297881 0.202119 0.811395 Ag\n0.702119 0.202119 0.188605 Ag\n0.202119 0.702119 0.811395 Ag\n0.500000 0.500000 0.324524 Se\n0.000000 0.000000 0.675476 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.500000 0.675476 Se\n0.000000 0.000000 0.324524 Se\n0.500000 0.000000 0.000000 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Rb",
"Ag",
"Se"
],
"chemical_system": "Ag-Rb-Se",
"density": 6.71855963152583,
"density_atomic": 0.042258992617214004,
"volume": 425.94484357556087,
"volume_molar": 14.250554466712273,
"formula_full": "Rb2 Ag10 Se6",
"formula_reduced": "RbAg5Se3",
"formula_anonymous": "AB3C5",
"energy": -59.5465754,
"energy_per_atom": -3.308143077777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.7145754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.276000Z",
"spacegroup": 125
},
{
"id": "mp-850855",
"created_at": "2022-09-04T14:46:57.709978Z",
"structure_string": "Mn4 O2 F6\n1.0\n4.862584 -0.087297 0.000000\n-0.087297 4.862585 0.000000\n0.000000 0.000000 6.336403\nMn O F\n4 2 6\ndirect\n0.964425 0.964426 0.000000 Mn\n0.035577 0.035577 0.500000 Mn\n0.500000 0.500001 0.250001 Mn\n0.500002 0.500001 0.749998 Mn\n0.334711 0.334711 0.500000 O\n0.665288 0.665288 0.000000 O\n0.203750 0.796249 0.250000 F\n0.203750 0.796249 0.750000 F\n0.281940 0.281940 0.000000 F\n0.718059 0.718059 0.500000 F\n0.796249 0.203750 0.250000 F\n0.796249 0.203750 0.750000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.054955595464353,
"density_atomic": 0.08012058826248887,
"volume": 149.77423731196194,
"volume_molar": 7.516346160952323,
"formula_full": "Mn4 O2 F6",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy": -89.67733301999999,
"energy_per_atom": -7.473111084999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.85933302,
"band_gap": 0.3460000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.999819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.831000Z",
"spacegroup": 63
},
{
"id": "mp-25817",
"created_at": "2022-09-04T14:46:57.710030Z",
"structure_string": "Li2 Cr4 P6 O22\n1.0\n4.306982 5.712423 0.000000\n-4.306982 5.712423 0.000000\n0.000000 3.691046 7.870550\nLi Cr P O\n2 4 6 22\ndirect\n0.483226 0.008321 0.235858 Li\n0.991679 0.516774 0.764142 Li\n0.884875 0.363524 0.204979 Cr\n0.362792 0.885500 0.704227 Cr\n0.636476 0.115125 0.795021 Cr\n0.114500 0.637208 0.295773 Cr\n0.042491 0.957509 0.500000 P\n0.319946 0.451623 0.963039 P\n0.678180 0.548358 0.538244 P\n0.957073 0.042927 0.000000 P\n0.451642 0.321820 0.461756 P\n0.548377 0.680054 0.036961 P\n0.879008 0.982986 0.662074 O\n0.762671 0.618833 0.053011 O\n0.259923 0.954220 0.508527 O\n0.984820 0.880324 0.161674 O\n0.017014 0.120992 0.337926 O\n0.119676 0.015180 0.838326 O\n0.240160 0.381042 0.440591 O\n0.470224 0.147259 0.624957 O\n0.616940 0.274681 0.306005 O\n0.045780 0.740077 0.491473 O\n0.381167 0.237329 0.946989 O\n0.490277 0.509723 0.500000 O\n0.385752 0.729314 0.193330 O\n0.270686 0.614248 0.806670 O\n0.739428 0.045905 0.991382 O\n0.145751 0.471883 0.125580 O\n0.725318 0.383060 0.693995 O\n0.852741 0.529776 0.375043 O\n0.507265 0.492735 0.000000 O\n0.618958 0.759840 0.559409 O\n0.954095 0.260572 0.008618 O\n0.528117 0.854249 0.874420 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.2573191543647884,
"density_atomic": 0.08779108638459888,
"volume": 387.2830534417967,
"volume_molar": 6.859626652320889,
"formula_full": "Li2 Cr4 P6 O22",
"formula_reduced": "LiCr2P3O11",
"formula_anonymous": "AB2C3D11",
"energy": -272.07922966,
"energy_per_atom": -8.002330284117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.96922966,
"band_gap": 1.0380000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0002126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.736000Z",
"spacegroup": 5
},
{
"id": "mp-1245018",
"created_at": "2022-09-04T14:46:57.713293Z",
"structure_string": "Ga32 O48\n1.0\n10.248523 0.072795 0.349489\n0.076661 10.237193 0.041017\n0.346341 0.039857 10.057005\nGa O\n32 48\ndirect\n0.249321 0.803865 0.036090 Ga\n0.621872 0.365259 0.772721 Ga\n0.362151 0.852612 0.326539 Ga\n0.156969 0.043173 0.211909 Ga\n0.516454 0.626364 0.784735 Ga\n0.026456 0.398281 0.668431 Ga\n0.801911 0.675911 0.903337 Ga\n0.971427 0.769979 0.129338 Ga\n0.904972 0.887969 0.661274 Ga\n0.611800 0.944213 0.220821 Ga\n0.776404 0.160437 0.577185 Ga\n0.379892 0.168001 0.330374 Ga\n0.850668 0.501928 0.233823 Ga\n0.812706 0.594691 0.592491 Ga\n0.656032 0.326928 0.350847 Ga\n0.154855 0.925874 0.527231 Ga\n0.392972 0.873983 0.758020 Ga\n0.548627 0.350008 0.085754 Ga\n0.312293 0.343557 0.878554 Ga\n0.077508 0.531843 0.929260 Ga\n0.441467 0.063065 0.993122 Ga\n0.356086 0.127470 0.662012 Ga\n0.076660 0.646260 0.410834 Ga\n0.635656 0.854942 0.534772 Ga\n0.147501 0.364146 0.185978 Ga\n0.539018 0.658365 0.093159 Ga\n0.850793 0.314127 0.020965 Ga\n0.989146 0.141512 0.775675 Ga\n0.783484 0.993275 0.981138 Ga\n0.628531 0.625224 0.371918 Ga\n0.347399 0.564585 0.298445 Ga\n0.860197 0.089497 0.264987 Ga\n0.358381 0.742570 0.878485 O\n0.132694 0.501514 0.754212 O\n0.724543 0.384139 0.168488 O\n0.684446 0.529117 0.712202 O\n0.526416 0.774529 0.667724 O\n0.449215 0.024299 0.225642 O\n0.477155 0.542630 0.411055 O\n0.605113 0.969451 0.027621 O\n0.853134 0.725697 0.728820 O\n0.024413 0.803997 0.513586 O\n0.752060 0.180986 0.394410 O\n0.241901 0.212322 0.219612 O\n0.763914 0.972615 0.573991 O\n0.780514 0.929791 0.254837 O\n0.855277 0.821129 0.002941 O\n0.746720 0.473715 0.405842 O\n0.254618 0.711849 0.398675 O\n0.051097 0.999452 0.670493 O\n0.408333 0.192868 0.501937 O\n0.238180 0.234081 0.758501 O\n0.183903 0.490230 0.310945 O\n0.245204 0.988878 0.372647 O\n0.951706 0.648302 0.269674 O\n0.018238 0.101235 0.321957 O\n0.106221 0.872545 0.172874 O\n0.618689 0.676387 0.925904 O\n0.842888 0.029779 0.809391 O\n0.968686 0.368037 0.170621 O\n0.384370 0.751287 0.163592 O\n0.430100 0.246330 0.988386 O\n0.276426 0.989318 0.031938 O\n0.938632 0.245716 0.624355 O\n0.447949 0.504757 0.123218 O\n0.107358 0.692205 0.006897 O\n0.976469 0.523647 0.535454 O\n0.537295 0.843258 0.381431 O\n0.453328 0.038978 0.799445 O\n0.304700 0.946620 0.622001 O\n0.680494 0.326013 0.938101 O\n0.452817 0.453201 0.804670 O\n0.981297 0.288161 0.879560 O\n0.892661 0.534792 0.972291 O\n0.633272 0.248537 0.641243 O\n0.737977 0.713376 0.480935 O\n0.514809 0.278502 0.261035 O\n0.198953 0.420646 0.009649 O\n0.680850 0.664092 0.196319 O\n0.842000 0.132049 0.081935 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Ga",
"O"
],
"chemical_system": "Ga-O",
"density": 4.725739099939927,
"density_atomic": 0.07591343467738346,
"volume": 1053.831911834626,
"volume_molar": 7.932905138060034,
"formula_full": "Ga32 O48",
"formula_reduced": "Ga2O3",
"formula_anonymous": "A2B3",
"energy": -501.95040874,
"energy_per_atom": -6.27438010925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.97440874,
"band_gap": 2.0229,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.033000Z",
"spacegroup": 1
},
{
"id": "mp-567381",
"created_at": "2022-09-04T14:46:57.718984Z",
"structure_string": "K4 Hg4 C8\n1.0\n0.000000 4.493661 18.172507\n2.574480 0.000000 18.172507\n2.574480 4.493661 0.000000\nK Hg C\n4 4 8\ndirect\n0.435816 0.435816 0.564184 K\n0.814184 0.814184 0.685816 K\n0.685816 0.685816 0.814184 K\n0.564184 0.564184 0.435816 K\n0.835235 0.164765 0.835235 Hg\n0.085235 0.414765 0.085235 Hg\n0.414765 0.085235 0.414765 Hg\n0.164765 0.835235 0.164765 Hg\n0.250325 0.499726 0.124680 C\n0.124731 0.125320 0.750274 C\n0.999675 0.750274 0.125320 C\n0.750274 0.999675 0.124731 C\n0.499726 0.250325 0.125269 C\n0.124680 0.125269 0.250325 C\n0.125320 0.124731 0.999675 C\n0.125269 0.124680 0.499726 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Hg",
"C"
],
"chemical_system": "C-Hg-K",
"density": 4.165820226985806,
"density_atomic": 0.038052685656133636,
"volume": 420.46966525793675,
"volume_molar": 15.825796934333606,
"formula_full": "K4 Hg4 C8",
"formula_reduced": "KHgC2",
"formula_anonymous": "ABC2",
"energy": -75.89366671,
"energy_per_atom": -4.743354169375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.89366671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.313000Z",
"spacegroup": 70
}
]
}