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_magnetic&page=1738",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=1736",
"results": [
{
"id": "mp-728749",
"created_at": "2022-09-04T14:44:21.134493Z",
"structure_string": "V8 P4 H40 C8 N8 O32 F4\n1.0\n8.409974 0.000000 0.000000\n0.000000 9.286775 0.000000\n0.000000 0.000000 12.612998\nV P H C N O F\n8 4 40 8 8 32 4\ndirect\n0.254836 0.567053 0.105544 V\n0.245164 0.432947 0.605544 V\n0.754836 0.932947 0.894456 V\n0.745164 0.067053 0.394456 V\n0.522796 0.293160 0.003828 V\n0.977204 0.706840 0.503828 V\n0.022796 0.206840 0.996172 V\n0.477204 0.793160 0.496172 V\n0.258584 0.567296 0.364463 P\n0.241416 0.432704 0.864463 P\n0.758584 0.932704 0.635537 P\n0.741416 0.067296 0.135537 P\n0.388133 0.166412 0.677896 H\n0.111867 0.833588 0.177896 H\n0.888133 0.333588 0.322104 H\n0.611867 0.666412 0.822104 H\n0.456829 0.994547 0.693082 H\n0.043171 0.005453 0.193082 H\n0.956829 0.505453 0.306918 H\n0.543171 0.494547 0.806918 H\n0.430664 0.101510 0.798606 H\n0.069336 0.898490 0.298606 H\n0.930664 0.398490 0.201394 H\n0.569336 0.601510 0.701394 H\n0.226495 0.739115 0.912719 H\n0.273505 0.260885 0.412719 H\n0.726495 0.760885 0.087281 H\n0.773505 0.239115 0.587281 H\n0.194488 0.917900 0.935006 H\n0.305512 0.082100 0.435006 H\n0.694488 0.582100 0.064994 H\n0.805512 0.417900 0.564994 H\n0.377018 0.855542 0.899040 H\n0.122982 0.144458 0.399040 H\n0.877018 0.644458 0.100960 H\n0.622982 0.355542 0.600960 H\n0.292098 0.792167 0.727431 H\n0.207902 0.207833 0.227431 H\n0.792098 0.707833 0.272569 H\n0.707902 0.292167 0.772569 H\n0.091181 0.818165 0.762440 H\n0.408819 0.181835 0.262440 H\n0.591181 0.681835 0.237560 H\n0.908819 0.318165 0.737560 H\n0.149084 0.087456 0.788099 H\n0.350916 0.912544 0.288099 H\n0.649084 0.412544 0.211901 H\n0.850916 0.587456 0.711901 H\n0.161192 0.020449 0.657150 H\n0.338808 0.979551 0.157150 H\n0.661192 0.479551 0.342850 H\n0.838808 0.520449 0.842850 H\n0.211408 0.860520 0.773517 C\n0.288592 0.139480 0.273517 C\n0.711408 0.639480 0.226483 C\n0.788592 0.360520 0.726483 C\n0.216171 0.015395 0.735648 C\n0.283829 0.984605 0.235648 C\n0.716171 0.484605 0.264352 C\n0.783829 0.515395 0.764352 C\n0.382569 0.072316 0.725751 N\n0.117431 0.927684 0.225751 N\n0.882569 0.427684 0.274249 N\n0.617431 0.572316 0.774249 N\n0.254011 0.843676 0.887941 N\n0.245989 0.156324 0.387941 N\n0.754011 0.656324 0.112059 N\n0.745989 0.343676 0.612059 N\n0.232782 0.555989 0.946648 O\n0.267218 0.444011 0.446648 O\n0.732782 0.944011 0.053352 O\n0.767218 0.055989 0.553352 O\n0.100242 0.327029 0.880327 O\n0.399758 0.672971 0.380327 O\n0.600242 0.172971 0.119673 O\n0.899758 0.827029 0.619673 O\n0.232142 0.502426 0.753687 O\n0.267858 0.497574 0.253687 O\n0.732142 0.997574 0.246313 O\n0.767858 0.002426 0.746313 O\n0.403089 0.350862 0.872118 O\n0.096911 0.649138 0.372118 O\n0.903089 0.149138 0.127882 O\n0.596911 0.850862 0.627882 O\n0.912922 0.167653 0.378456 O\n0.587078 0.832347 0.878456 O\n0.412922 0.332347 0.621544 O\n0.087078 0.667653 0.121544 O\n0.603434 0.186625 0.393679 O\n0.896566 0.813375 0.893679 O\n0.103434 0.313375 0.606321 O\n0.396566 0.686625 0.106321 O\n0.883134 0.121371 0.921499 O\n0.616866 0.878629 0.421499 O\n0.383134 0.378629 0.078501 O\n0.116866 0.621371 0.578501 O\n0.173906 0.096271 0.010459 O\n0.326094 0.903729 0.510459 O\n0.673906 0.403729 0.989541 O\n0.826094 0.596271 0.489541 O\n0.548838 0.123433 0.917225 F\n0.951162 0.876567 0.417225 F\n0.048838 0.376567 0.082775 F\n0.451162 0.623433 0.582775 F\n",
"nsites": 104,
"nelements": 7,
"elements": [
"V",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-P-V",
"density": 2.3057503935357175,
"density_atomic": 0.10557362544956952,
"volume": 985.0945210712574,
"volume_molar": 5.7042094882652865,
"formula_full": "V8 P4 H40 C8 N8 O32 F4",
"formula_reduced": "V2PH10C2N2O8F",
"formula_anonymous": "ABC2D2E2F8G10",
"energy": -679.6173537300001,
"energy_per_atom": -6.5347822474038475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -639.29735373,
"band_gap": 2.7561,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.373000Z",
"spacegroup": 19
},
{
"id": "mp-558582",
"created_at": "2022-09-04T14:44:21.138826Z",
"structure_string": "In2 P6 O18\n1.0\n3.343597 6.896999 0.000000\n-3.343597 6.896999 0.000000\n0.000000 5.947571 7.837221\nIn P O\n2 6 18\ndirect\n0.489098 0.015379 0.500722 In\n0.015379 0.489098 0.000722 In\n0.812456 0.979366 0.672064 P\n0.006123 0.205585 0.831872 P\n0.580608 0.436667 0.730146 P\n0.979366 0.812456 0.172064 P\n0.205585 0.006123 0.331872 P\n0.436667 0.580608 0.230146 P\n0.766821 0.394993 0.787558 O\n0.520605 0.669820 0.595579 O\n0.725828 0.250034 0.630878 O\n0.250034 0.725828 0.130878 O\n0.840057 0.873227 0.334609 O\n0.390821 0.388711 0.387944 O\n0.329998 0.093788 0.337132 O\n0.062912 0.170898 0.212070 O\n0.873227 0.840057 0.834609 O\n0.956178 0.639791 0.161848 O\n0.639791 0.956178 0.661848 O\n0.912748 0.050086 0.018878 O\n0.669820 0.520605 0.095579 O\n0.170898 0.062912 0.712070 O\n0.093788 0.329998 0.837132 O\n0.388711 0.390821 0.887944 O\n0.394993 0.766821 0.287558 O\n0.050086 0.912748 0.518878 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"In",
"P",
"O"
],
"chemical_system": "In-O-P",
"density": 3.231670875066621,
"density_atomic": 0.07192952111039934,
"volume": 361.46493954956975,
"volume_molar": 8.372279791432309,
"formula_full": "In2 P6 O18",
"formula_reduced": "In(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -193.22758883,
"energy_per_atom": -7.431830339615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.86158883,
"band_gap": 4.3778,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.249000Z",
"spacegroup": 9
},
{
"id": "mp-1099100",
"created_at": "2022-09-04T14:44:21.139674Z",
"structure_string": "Mg14 Cd1 C1\n1.0\n3.342597 -5.411670 0.000000\n3.342597 5.411670 0.000000\n0.000000 0.000000 9.618439\nMg Cd C\n14 1 1\ndirect\n0.839123 0.160877 0.000000 Mg\n0.338153 0.661847 0.000000 Mg\n0.367357 0.115994 0.500000 Mg\n0.324013 0.159422 0.000000 Mg\n0.884006 0.632643 0.500000 Mg\n0.840578 0.675987 0.000000 Mg\n0.180867 0.366930 0.288668 Mg\n0.180867 0.366930 0.711332 Mg\n0.633070 0.819133 0.288668 Mg\n0.633070 0.819133 0.711332 Mg\n0.662070 0.337930 0.244833 Mg\n0.662070 0.337930 0.755167 Mg\n0.166734 0.833266 0.258970 Mg\n0.166734 0.833266 0.741030 Mg\n0.848154 0.151846 0.500000 Cd\n0.273142 0.726858 0.500000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"C"
],
"chemical_system": "C-Cd-Mg",
"density": 2.217502394338753,
"density_atomic": 0.045980116482252274,
"volume": 347.97649993287405,
"volume_molar": 13.097271648549365,
"formula_full": "Mg14 Cd1 C1",
"formula_reduced": "Mg14CdC",
"formula_anonymous": "ABC14",
"energy": -29.06741058,
"energy_per_atom": -1.81671316125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.06741058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.839000Z",
"spacegroup": 38
},
{
"id": "mp-1173071",
"created_at": "2022-09-04T14:44:21.154715Z",
"structure_string": "K4 Na2 Nb2 O4 F8\n1.0\n6.089543 0.000000 0.000000\n0.000000 6.089543 0.000000\n0.000000 0.000000 8.657782\nK Na Nb O F\n4 2 2 4 8\ndirect\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.220649 0.779351 0.000000 O\n0.279351 0.279351 0.500000 O\n0.720649 0.720649 0.500000 O\n0.779351 0.220649 0.000000 O\n0.736823 0.263177 0.500000 F\n0.000000 0.000000 0.235276 F\n0.000000 0.000000 0.764724 F\n0.236823 0.236823 0.000000 F\n0.500000 0.500000 0.735276 F\n0.500000 0.500000 0.264724 F\n0.763177 0.763177 0.000000 F\n0.263177 0.736823 0.500000 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Na",
"Nb",
"O",
"F"
],
"chemical_system": "F-K-Na-Nb-O",
"density": 3.1248734769862634,
"density_atomic": 0.0622951084804408,
"volume": 321.05249493673375,
"volume_molar": 9.66711657929099,
"formula_full": "K4 Na2 Nb2 O4 F8",
"formula_reduced": "K2NaNb(OF2)2",
"formula_anonymous": "ABC2D2E4",
"energy": -122.00661934,
"energy_per_atom": -6.100330967,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.56261934,
"band_gap": 2.4266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0053757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.282000Z",
"spacegroup": 136
},
{
"id": "mp-1195688",
"created_at": "2022-09-04T14:44:21.162820Z",
"structure_string": "Ba12 Zn8 B12 O36 F4\n1.0\n7.113990 0.000000 0.000000\n0.000000 8.517472 0.000000\n0.000000 0.000000 17.604505\nBa Zn B O F\n12 8 12 36 4\ndirect\n0.361013 0.794908 0.250000 Ba\n0.138987 0.294908 0.250000 Ba\n0.638987 0.205092 0.750000 Ba\n0.861013 0.705092 0.750000 Ba\n0.653931 0.448950 0.379248 Ba\n0.846069 0.948950 0.120752 Ba\n0.346069 0.551050 0.879248 Ba\n0.153931 0.051050 0.620752 Ba\n0.346069 0.551050 0.620752 Ba\n0.153931 0.051050 0.879248 Ba\n0.653931 0.448950 0.120752 Ba\n0.846069 0.948950 0.379248 Ba\n0.406338 0.071925 0.416811 Zn\n0.093662 0.571925 0.083189 Zn\n0.593662 0.928075 0.916811 Zn\n0.906338 0.428075 0.583189 Zn\n0.593662 0.928075 0.583189 Zn\n0.906338 0.428075 0.916811 Zn\n0.406338 0.071925 0.083189 Zn\n0.093662 0.571925 0.416811 Zn\n0.929239 0.686098 0.250000 B\n0.570761 0.186098 0.250000 B\n0.070761 0.313902 0.750000 B\n0.429239 0.813902 0.750000 B\n0.597121 0.243353 0.540088 B\n0.902879 0.743353 0.959912 B\n0.402879 0.756647 0.040088 B\n0.097121 0.256647 0.459912 B\n0.402879 0.756647 0.459912 B\n0.097121 0.256647 0.040088 B\n0.597121 0.243353 0.959912 B\n0.902879 0.743353 0.540088 B\n0.470903 0.847649 0.400374 O\n0.029097 0.347649 0.099626 O\n0.529097 0.152351 0.900374 O\n0.970903 0.652351 0.599626 O\n0.529097 0.152351 0.599626 O\n0.970903 0.652351 0.900374 O\n0.470903 0.847649 0.099626 O\n0.029097 0.347649 0.400374 O\n0.615549 0.184252 0.467241 O\n0.884451 0.684252 0.032759 O\n0.384451 0.815748 0.967241 O\n0.115549 0.315748 0.532759 O\n0.384451 0.815748 0.532759 O\n0.115549 0.315748 0.967241 O\n0.615549 0.184252 0.032759 O\n0.884451 0.684252 0.467241 O\n0.746816 0.739684 0.250000 O\n0.753184 0.239684 0.250000 O\n0.253184 0.260316 0.750000 O\n0.246816 0.760316 0.750000 O\n0.146371 0.100557 0.446404 O\n0.353629 0.600557 0.053596 O\n0.853629 0.899443 0.946404 O\n0.646371 0.399443 0.553596 O\n0.853629 0.899443 0.553596 O\n0.646371 0.399443 0.946404 O\n0.146371 0.100557 0.053596 O\n0.353629 0.600557 0.446404 O\n0.030309 0.662256 0.316991 O\n0.469691 0.162256 0.183009 O\n0.969691 0.337744 0.816991 O\n0.530309 0.837744 0.683009 O\n0.969691 0.337744 0.683009 O\n0.530309 0.837744 0.816991 O\n0.030309 0.662256 0.183009 O\n0.469691 0.162256 0.316991 O\n0.434293 0.492867 0.250000 F\n0.065707 0.992867 0.250000 F\n0.565707 0.507133 0.750000 F\n0.934293 0.007133 0.750000 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-O-Zn",
"density": 4.59674122899647,
"density_atomic": 0.06749703775162155,
"volume": 1066.713479559631,
"volume_molar": 8.922081561802056,
"formula_full": "Ba12 Zn8 B12 O36 F4",
"formula_reduced": "Ba3Zn2B3O9F",
"formula_anonymous": "AB2C3D3E9",
"energy": -508.26476543,
"energy_per_atom": -7.059232853194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.68476543,
"band_gap": 3.3811,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.497000Z",
"spacegroup": 62
},
{
"id": "mp-977349",
"created_at": "2022-09-04T14:44:21.176370Z",
"structure_string": "Np2 Pa6\n1.0\n3.093105 -5.357416 0.000000\n3.093105 5.357416 0.000000\n0.000000 0.000000 5.602749\nNp Pa\n2 6\ndirect\n0.333333 0.666667 0.750000 Np\n0.666667 0.333333 0.250000 Np\n0.832259 0.167741 0.750000 Pa\n0.335483 0.167741 0.750000 Pa\n0.832259 0.664517 0.750000 Pa\n0.167741 0.832259 0.250000 Pa\n0.167741 0.335483 0.250000 Pa\n0.664517 0.832259 0.250000 Pa\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Np",
"Pa"
],
"chemical_system": "Np-Pa",
"density": 16.63531806913997,
"density_atomic": 0.04308328314961587,
"volume": 185.68687006090732,
"volume_molar": 13.977905859882672,
"formula_full": "Np2 Pa6",
"formula_reduced": "NpPa3",
"formula_anonymous": "AB3",
"energy": -80.89079698,
"energy_per_atom": -10.1113496225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.89079698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0131519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.546000Z",
"spacegroup": 194
},
{
"id": "mp-573318",
"created_at": "2022-09-04T14:44:21.148649Z",
"structure_string": "Mn2 Pt1 C12 O12\n1.0\n6.690016 0.000000 0.000000\n0.513296 7.539303 0.000000\n1.093371 3.441314 9.538986\nMn Pt C O\n2 1 12 12\ndirect\n0.207286 0.113354 0.730807 Mn\n0.792714 0.886646 0.269193 Mn\n0.000000 0.000000 0.000000 Pt\n0.974687 0.252511 0.669704 C\n0.344598 0.189861 0.559344 C\n0.421278 0.961441 0.814219 C\n0.894477 0.250393 0.966817 C\n0.578722 0.038559 0.185781 C\n0.655402 0.810139 0.440656 C\n0.902483 0.091809 0.293021 C\n0.025313 0.747489 0.330296 C\n0.105523 0.749607 0.033183 C\n0.704902 0.693652 0.216949 C\n0.295098 0.306348 0.783051 C\n0.097517 0.908191 0.706979 C\n0.565154 0.762934 0.550068 O\n0.434846 0.237066 0.449932 O\n0.970484 0.216133 0.313140 O\n0.354421 0.426254 0.813112 O\n0.170161 0.597284 0.054409 O\n0.559226 0.870420 0.862014 O\n0.440774 0.129580 0.137986 O\n0.830679 0.337818 0.627183 O\n0.029516 0.783867 0.686860 O\n0.169321 0.662182 0.372817 O\n0.645579 0.573746 0.186888 O\n0.829839 0.402716 0.945591 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Mn",
"Pt",
"C",
"O"
],
"chemical_system": "C-Mn-O-Pt",
"density": 2.212593509576882,
"density_atomic": 0.056118131013674556,
"volume": 481.12792625650326,
"volume_molar": 10.73118553882801,
"formula_full": "Mn2 Pt1 C12 O12",
"formula_reduced": "Mn2Pt(CO)12",
"formula_anonymous": "AB2C12D12",
"energy": -215.83422626,
"energy_per_atom": -7.993860231851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.25422626,
"band_gap": 1.7822,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.086000Z",
"spacegroup": 2
},
{
"id": "mp-1036525",
"created_at": "2022-09-04T14:44:21.164498Z",
"structure_string": "Mg14 Nb1 Al1 O16\n1.0\n4.256842 0.000000 0.000000\n0.000000 8.564355 0.000000\n0.000000 0.000000 8.621545\nMg Nb Al O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.749941 0.000000 Mg\n0.500000 0.250059 0.000000 Mg\n0.500000 0.748828 0.500000 Mg\n0.500000 0.251172 0.500000 Mg\n0.500000 0.000000 0.748782 Mg\n0.500000 0.500000 0.746473 Mg\n0.500000 0.000000 0.251218 Mg\n0.500000 0.500000 0.253527 Mg\n0.000000 0.745813 0.750047 Mg\n0.000000 0.254187 0.750047 Mg\n0.000000 0.745813 0.249953 Mg\n0.000000 0.254187 0.249953 Mg\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.763863 O\n0.000000 0.500000 0.729858 O\n0.000000 0.000000 0.236137 O\n0.000000 0.500000 0.270142 O\n0.500000 0.751268 0.750336 O\n0.500000 0.248732 0.750336 O\n0.500000 0.751268 0.249664 O\n0.500000 0.248732 0.249664 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.784260 0.000000 O\n0.000000 0.215740 0.000000 O\n0.000000 0.756638 0.500000 O\n0.000000 0.243362 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Al",
"O"
],
"chemical_system": "Al-Mg-Nb-O",
"density": 3.783421983423511,
"density_atomic": 0.10180818315879421,
"volume": 314.31658052563756,
"volume_molar": 5.9151834097727,
"formula_full": "Mg14 Nb1 Al1 O16",
"formula_reduced": "Mg14NbAlO16",
"formula_anonymous": "ABC14D16",
"energy": -206.07438373,
"energy_per_atom": -6.4398244915625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.08238373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.076000Z",
"spacegroup": 47
},
{
"id": "mp-634446",
"created_at": "2022-09-04T14:44:21.250680Z",
"structure_string": "Cs2 Al2 H16 N8\n1.0\n7.823774 0.000000 0.000000\n0.000000 7.823774 0.000000\n0.000000 0.000000 5.325252\nCs Al H N\n2 2 16 8\ndirect\n0.000000 0.500000 0.713640 Cs\n0.500000 0.000000 0.286360 Cs\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.173934 0.055649 0.598808 H\n0.826066 0.944351 0.598808 H\n0.555649 0.326066 0.598808 H\n0.444351 0.673934 0.598808 H\n0.326066 0.444351 0.401192 H\n0.673934 0.555649 0.401192 H\n0.944351 0.173934 0.401192 H\n0.055649 0.826066 0.401192 H\n0.272627 0.147994 0.838206 H\n0.727373 0.852006 0.838206 H\n0.647994 0.227373 0.838206 H\n0.352006 0.772627 0.838206 H\n0.227373 0.352006 0.161794 H\n0.772627 0.647994 0.161794 H\n0.852006 0.272627 0.161794 H\n0.147994 0.727373 0.161794 H\n0.160772 0.092678 0.781112 N\n0.839228 0.907322 0.781112 N\n0.592678 0.339228 0.781112 N\n0.407322 0.660772 0.781112 N\n0.339228 0.407322 0.218888 N\n0.660772 0.592678 0.218888 N\n0.907322 0.160772 0.218888 N\n0.092678 0.839228 0.218888 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Al",
"H",
"N"
],
"chemical_system": "Al-Cs-H-N",
"density": 2.281972259977845,
"density_atomic": 0.0858984393896959,
"volume": 325.9663411691597,
"volume_molar": 7.0107685340816515,
"formula_full": "Cs2 Al2 H16 N8",
"formula_reduced": "CsAl(H2N)4",
"formula_anonymous": "ABC4D8",
"energy": -147.01781024000002,
"energy_per_atom": -5.2506360800000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.12981024,
"band_gap": 2.9105,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.668000Z",
"spacegroup": 85
},
{
"id": "mp-1220614",
"created_at": "2022-09-04T14:44:21.285846Z",
"structure_string": "Nb6 Pb1 S8\n1.0\n4.840222 -8.383510 0.000000\n4.840222 8.383510 0.000000\n0.000000 0.000000 3.420877\nNb Pb S\n6 1 8\ndirect\n0.625062 0.512791 0.251287 Nb\n0.887729 0.374938 0.251287 Nb\n0.487209 0.112271 0.251287 Nb\n0.374938 0.487209 0.748713 Nb\n0.112271 0.625062 0.748713 Nb\n0.512791 0.887729 0.748713 Nb\n0.000000 0.000000 0.500000 Pb\n0.333333 0.666667 0.249457 S\n0.666667 0.333333 0.750543 S\n0.945305 0.658706 0.247592 S\n0.713401 0.054695 0.247592 S\n0.341294 0.286599 0.247592 S\n0.054695 0.341294 0.752408 S\n0.286599 0.945305 0.752408 S\n0.658706 0.713401 0.752408 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"S"
],
"chemical_system": "Nb-Pb-S",
"density": 6.107782141772401,
"density_atomic": 0.05402970997093427,
"volume": 277.6250327471566,
"volume_molar": 11.145980171353246,
"formula_full": "Nb6 Pb1 S8",
"formula_reduced": "Nb6PbS8",
"formula_anonymous": "AB6C8",
"energy": -116.36990403,
"energy_per_atom": -7.757993602,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.34590403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.52e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.445000Z",
"spacegroup": 147
},
{
"id": "mp-571443",
"created_at": "2022-09-04T14:44:57.442262Z",
"structure_string": "Sr1 Mg1 In3\n1.0\n-2.367969 2.367969 6.434591\n2.367969 -2.367969 6.434591\n2.367969 2.367969 -6.434591\nSr Mg In\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Mg\n0.389066 0.389066 0.000000 In\n0.610934 0.610934 0.000000 In\n0.750000 0.250000 0.500000 In\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"In"
],
"chemical_system": "In-Mg-Sr",
"density": 5.250997194114821,
"density_atomic": 0.03464471880197431,
"volume": 144.32214123542153,
"volume_molar": 17.382564986086173,
"formula_full": "Sr1 Mg1 In3",
"formula_reduced": "SrMgIn3",
"formula_anonymous": "ABC3",
"energy": -13.0102044,
"energy_per_atom": -2.6020408799999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.0102044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.048000Z",
"spacegroup": 119
},
{
"id": "mp-756376",
"created_at": "2022-09-04T14:44:21.164441Z",
"structure_string": "Li3 Nb4 Zn1 O12\n1.0\n5.242938 0.000000 0.000000\n-0.007643 5.608347 0.000000\n-0.009993 -0.709770 7.647022\nLi Nb Zn O\n3 4 1 12\ndirect\n0.500096 0.943190 0.779838 Li\n0.501184 0.943985 0.277604 Li\n0.999609 0.439712 0.780369 Li\n0.502520 0.506671 0.988864 Nb\n0.498877 0.519855 0.498236 Nb\n0.998723 0.019336 0.495800 Nb\n0.004912 0.001629 0.990518 Nb\n0.998339 0.445111 0.274882 Zn\n0.816767 0.343368 0.543531 O\n0.631832 0.537495 0.236075 O\n0.681541 0.842650 0.542823 O\n0.877966 0.041967 0.236273 O\n0.804799 0.720449 0.919103 O\n0.319805 0.846888 0.043040 O\n0.693451 0.222305 0.918549 O\n0.125735 0.038381 0.737945 O\n0.176435 0.352773 0.046615 O\n0.374464 0.537871 0.738026 O\n0.304234 0.221092 0.418659 O\n0.188710 0.714178 0.413800 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Zn",
"O"
],
"chemical_system": "Li-Nb-O-Zn",
"density": 4.7991077013173635,
"density_atomic": 0.08894633493362206,
"volume": 224.8546836126007,
"volume_molar": 6.770532776301734,
"formula_full": "Li3 Nb4 Zn1 O12",
"formula_reduced": "Li3Nb4ZnO12",
"formula_anonymous": "AB3C4D12",
"energy": -161.9676204,
"energy_per_atom": -8.09838102,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.7236204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0929742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.187000Z",
"spacegroup": 1
}
]
}