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=-nsites&page=30",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=28",
"results": [
{
"id": "mp-721077",
"created_at": "2022-09-04T14:41:54.431687Z",
"structure_string": "Cs4 Fe4 H96 Se8 O80\n1.0\n12.776569 0.000000 0.000000\n0.000000 12.776569 0.000000\n0.000000 0.000000 12.776569\nCs Fe H Se O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.218551 0.621354 0.169116 H\n0.781449 0.121354 0.330884 H\n0.281449 0.378646 0.669116 H\n0.718551 0.878646 0.830884 H\n0.169116 0.218551 0.621354 H\n0.330884 0.781449 0.121354 H\n0.669116 0.281449 0.378646 H\n0.830884 0.718551 0.878646 H\n0.621354 0.169116 0.218551 H\n0.121354 0.330884 0.781449 H\n0.378646 0.669116 0.281449 H\n0.878646 0.830884 0.718551 H\n0.781449 0.378646 0.830884 H\n0.218551 0.878646 0.669116 H\n0.718551 0.621354 0.330884 H\n0.281449 0.121354 0.169116 H\n0.830884 0.781449 0.378646 H\n0.669116 0.218551 0.878646 H\n0.330884 0.718551 0.621354 H\n0.169116 0.281449 0.121354 H\n0.378646 0.830884 0.781449 H\n0.878646 0.669116 0.218551 H\n0.621354 0.330884 0.718551 H\n0.121354 0.169116 0.281449 H\n0.218629 0.501629 0.193231 H\n0.781371 0.001629 0.306769 H\n0.281371 0.498371 0.693231 H\n0.718629 0.998371 0.806769 H\n0.193231 0.218629 0.501629 H\n0.306769 0.781371 0.001629 H\n0.693231 0.281371 0.498371 H\n0.806769 0.718629 0.998371 H\n0.501629 0.193231 0.218629 H\n0.001629 0.306769 0.781371 H\n0.498371 0.693231 0.281371 H\n0.998371 0.806769 0.718629 H\n0.781371 0.498371 0.806769 H\n0.218629 0.998371 0.693231 H\n0.718629 0.501629 0.306769 H\n0.281371 0.001629 0.193231 H\n0.806769 0.781371 0.498371 H\n0.693231 0.218629 0.998371 H\n0.306769 0.718629 0.501629 H\n0.193231 0.281371 0.001629 H\n0.498371 0.806769 0.781371 H\n0.998371 0.693231 0.218629 H\n0.501629 0.306769 0.718629 H\n0.001629 0.193231 0.281371 H\n0.581552 0.691728 0.034349 H\n0.418448 0.191728 0.465651 H\n0.918448 0.308272 0.534349 H\n0.081552 0.808272 0.965651 H\n0.034349 0.581552 0.691728 H\n0.465651 0.418448 0.191728 H\n0.534349 0.918448 0.308272 H\n0.965651 0.081552 0.808272 H\n0.691728 0.034349 0.581552 H\n0.191728 0.465651 0.418448 H\n0.308272 0.534349 0.918448 H\n0.808272 0.965651 0.081552 H\n0.418448 0.308272 0.965651 H\n0.581552 0.808272 0.534349 H\n0.081552 0.691728 0.465651 H\n0.918448 0.191728 0.034349 H\n0.965651 0.418448 0.308272 H\n0.534349 0.581552 0.808272 H\n0.465651 0.081552 0.691728 H\n0.034349 0.918448 0.191728 H\n0.308272 0.965651 0.418448 H\n0.808272 0.534349 0.581552 H\n0.691728 0.465651 0.081552 H\n0.191728 0.034349 0.918448 H\n0.454692 0.708073 0.030718 H\n0.545308 0.208073 0.469282 H\n0.045308 0.291927 0.530718 H\n0.954692 0.791927 0.969282 H\n0.030718 0.454692 0.708073 H\n0.469282 0.545308 0.208073 H\n0.530718 0.045308 0.291927 H\n0.969282 0.954692 0.791927 H\n0.708073 0.030718 0.454692 H\n0.208073 0.469282 0.545308 H\n0.291927 0.530718 0.045308 H\n0.791927 0.969282 0.954692 H\n0.545308 0.291927 0.969282 H\n0.454692 0.791927 0.530718 H\n0.954692 0.708073 0.469282 H\n0.045308 0.208073 0.030718 H\n0.969282 0.545308 0.291927 H\n0.530718 0.454692 0.791927 H\n0.469282 0.954692 0.708073 H\n0.030718 0.045308 0.208073 H\n0.291927 0.969282 0.545308 H\n0.791927 0.530718 0.454692 H\n0.708073 0.469282 0.954692 H\n0.208073 0.030718 0.045308 H\n0.188739 0.811261 0.311261 Se\n0.811261 0.311261 0.188739 Se\n0.311261 0.188739 0.811261 Se\n0.688739 0.688739 0.688739 Se\n0.811261 0.188739 0.688739 Se\n0.188739 0.688739 0.811261 Se\n0.688739 0.811261 0.188739 Se\n0.311261 0.311261 0.311261 Se\n0.264952 0.735048 0.235048 O\n0.735048 0.235048 0.264952 O\n0.235048 0.264952 0.735048 O\n0.764952 0.764952 0.764952 O\n0.735048 0.264952 0.764952 O\n0.264952 0.764952 0.735048 O\n0.764952 0.735048 0.264952 O\n0.235048 0.235048 0.235048 O\n0.066823 0.813181 0.262961 O\n0.933177 0.313181 0.237039 O\n0.433177 0.186819 0.762961 O\n0.566823 0.686819 0.737039 O\n0.262961 0.066823 0.813181 O\n0.237039 0.933177 0.313181 O\n0.762961 0.433177 0.186819 O\n0.737039 0.566823 0.686819 O\n0.813181 0.262961 0.066823 O\n0.313181 0.237039 0.933177 O\n0.186819 0.762961 0.433177 O\n0.686819 0.737039 0.566823 O\n0.933177 0.186819 0.737039 O\n0.066823 0.686819 0.762961 O\n0.566823 0.813181 0.237039 O\n0.433177 0.313181 0.262961 O\n0.737039 0.933177 0.186819 O\n0.762961 0.066823 0.686819 O\n0.237039 0.566823 0.813181 O\n0.262961 0.433177 0.313181 O\n0.186819 0.737039 0.933177 O\n0.686819 0.762961 0.066823 O\n0.813181 0.237039 0.566823 O\n0.313181 0.262961 0.433177 O\n0.207581 0.552214 0.135526 O\n0.792419 0.052214 0.364474 O\n0.292419 0.447786 0.635526 O\n0.707581 0.947786 0.864474 O\n0.135526 0.207581 0.552214 O\n0.364474 0.792419 0.052214 O\n0.635526 0.292419 0.447786 O\n0.864474 0.707581 0.947786 O\n0.552214 0.135526 0.207581 O\n0.052214 0.364474 0.792419 O\n0.447786 0.635526 0.292419 O\n0.947786 0.864474 0.707581 O\n0.792419 0.447786 0.864474 O\n0.207581 0.947786 0.635526 O\n0.707581 0.552214 0.364474 O\n0.292419 0.052214 0.135526 O\n0.864474 0.792419 0.447786 O\n0.635526 0.207581 0.947786 O\n0.364474 0.707581 0.552214 O\n0.135526 0.292419 0.052214 O\n0.447786 0.864474 0.792419 O\n0.947786 0.635526 0.207581 O\n0.552214 0.364474 0.707581 O\n0.052214 0.135526 0.292419 O\n0.514215 0.657931 0.012390 O\n0.485785 0.157931 0.487610 O\n0.985785 0.342069 0.512390 O\n0.014215 0.842069 0.987610 O\n0.012390 0.514215 0.657931 O\n0.487610 0.485785 0.157931 O\n0.512390 0.985785 0.342069 O\n0.987610 0.014215 0.842069 O\n0.657931 0.012390 0.514215 O\n0.157931 0.487610 0.485785 O\n0.342069 0.512390 0.985785 O\n0.842069 0.987610 0.014215 O\n0.485785 0.342069 0.987610 O\n0.514215 0.842069 0.512390 O\n0.014215 0.657931 0.487610 O\n0.985785 0.157931 0.012390 O\n0.987610 0.485785 0.342069 O\n0.512390 0.514215 0.842069 O\n0.487610 0.014215 0.657931 O\n0.012390 0.985785 0.157931 O\n0.342069 0.987610 0.485785 O\n0.842069 0.512390 0.514215 O\n0.657931 0.487610 0.014215 O\n0.157931 0.012390 0.985785 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Fe",
"H",
"Se",
"O"
],
"chemical_system": "Cs-Fe-H-O-Se",
"density": 2.2001358385769088,
"density_atomic": 0.09205735542708064,
"volume": 2085.656264067728,
"volume_molar": 6.541726874578952,
"formula_full": "Cs4 Fe4 H96 Se8 O80",
"formula_reduced": "CsFeH24(SeO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1040.85065007,
"energy_per_atom": -5.42109713578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -976.86665007,
"band_gap": 2.9045,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.101000Z",
"spacegroup": 205
},
{
"id": "mp-1213496",
"created_at": "2022-09-04T14:41:14.426348Z",
"structure_string": "K24 As24 O24 F120\n1.0\n0.000000 -0.000000 -9.720366\n0.000000 -11.697097 0.000000\n-29.513803 0.000000 0.000000\nK As O F\n24 24 24 120\ndirect\n0.770933 0.661644 0.833789 K\n0.229067 0.338356 0.166211 K\n0.270933 0.838356 0.666211 K\n0.729067 0.661644 0.166211 K\n0.729067 0.161644 0.333789 K\n0.270933 0.338356 0.833789 K\n0.229067 0.838356 0.333789 K\n0.770933 0.161644 0.666211 K\n0.750000 0.179582 0.000000 K\n0.250000 0.820418 0.000000 K\n0.250000 0.320418 0.500000 K\n0.750000 0.679582 0.500000 K\n0.749666 0.676582 0.667382 K\n0.250334 0.323418 0.332618 K\n0.249666 0.823418 0.832618 K\n0.750334 0.676582 0.332618 K\n0.750334 0.176582 0.167382 K\n0.249666 0.323418 0.667382 K\n0.250334 0.823418 0.167382 K\n0.749666 0.176582 0.832618 K\n0.750000 0.659626 0.000000 K\n0.250000 0.340374 0.000000 K\n0.250000 0.840374 0.500000 K\n0.750000 0.159626 0.500000 K\n0.579174 0.894093 0.757532 As\n0.420826 0.105907 0.242468 As\n0.079174 0.605907 0.742468 As\n0.920826 0.894093 0.242468 As\n0.920826 0.394093 0.257532 As\n0.079174 0.105907 0.757532 As\n0.420826 0.605907 0.257532 As\n0.579174 0.394093 0.742468 As\n0.891954 0.903915 0.583779 As\n0.108046 0.096085 0.416221 As\n0.391954 0.596085 0.916221 As\n0.608046 0.903915 0.416221 As\n0.608046 0.403915 0.083779 As\n0.391954 0.096085 0.583779 As\n0.108046 0.596085 0.083779 As\n0.891954 0.403915 0.916221 As\n0.928069 0.895805 0.919243 As\n0.071931 0.104195 0.080757 As\n0.428069 0.604195 0.580757 As\n0.571931 0.895805 0.080757 As\n0.571931 0.395805 0.419243 As\n0.428069 0.104195 0.919243 As\n0.071931 0.604195 0.419243 As\n0.928069 0.395805 0.580757 As\n0.762073 0.824721 0.918367 O\n0.237927 0.175279 0.081633 O\n0.262073 0.675279 0.581633 O\n0.737927 0.824721 0.081633 O\n0.737927 0.324721 0.418367 O\n0.262073 0.175279 0.918367 O\n0.237927 0.675279 0.418367 O\n0.762073 0.324721 0.581633 O\n0.749250 0.830995 0.755392 O\n0.250750 0.169005 0.244608 O\n0.249250 0.669005 0.744608 O\n0.750750 0.830995 0.244608 O\n0.750750 0.330995 0.255392 O\n0.249250 0.169005 0.755392 O\n0.250750 0.669005 0.255392 O\n0.749250 0.330995 0.744608 O\n0.896767 0.558109 0.920167 O\n0.103233 0.441891 0.079833 O\n0.396767 0.941891 0.579833 O\n0.603233 0.558109 0.079833 O\n0.603233 0.058109 0.420167 O\n0.396767 0.441891 0.920167 O\n0.103233 0.941891 0.420167 O\n0.896767 0.058109 0.579833 O\n0.879266 0.994143 0.876309 F\n0.120734 0.005857 0.123691 F\n0.379266 0.505857 0.623691 F\n0.620734 0.994143 0.123691 F\n0.620734 0.494143 0.376309 F\n0.379266 0.005857 0.876309 F\n0.120734 0.505857 0.376309 F\n0.879266 0.494143 0.623691 F\n0.727797 0.917384 0.556659 F\n0.272203 0.082616 0.443341 F\n0.227797 0.582616 0.943341 F\n0.772203 0.917384 0.443341 F\n0.772203 0.417384 0.056659 F\n0.227797 0.082616 0.556659 F\n0.272203 0.582616 0.056659 F\n0.727797 0.417384 0.943341 F\n0.978926 0.796257 0.962853 F\n0.021074 0.203743 0.037147 F\n0.478926 0.703743 0.537147 F\n0.521074 0.796257 0.037147 F\n0.521074 0.296257 0.462853 F\n0.478926 0.203743 0.962853 F\n0.021074 0.703743 0.462853 F\n0.978926 0.296257 0.537147 F\n0.623848 0.985219 0.803383 F\n0.376152 0.014781 0.196617 F\n0.123848 0.514781 0.696617 F\n0.876152 0.985219 0.196617 F\n0.876152 0.485219 0.303383 F\n0.123848 0.014781 0.803383 F\n0.376152 0.514781 0.303383 F\n0.623848 0.485219 0.696617 F\n0.556429 0.604454 0.890122 F\n0.443571 0.395546 0.109878 F\n0.056429 0.895546 0.609878 F\n0.943571 0.604454 0.109878 F\n0.943571 0.104454 0.390122 F\n0.056429 0.395546 0.890122 F\n0.443571 0.895546 0.390122 F\n0.556429 0.104454 0.609878 F\n0.622755 0.504622 0.781308 F\n0.377245 0.495378 0.218692 F\n0.122755 0.995378 0.718692 F\n0.877245 0.504622 0.218692 F\n0.877245 0.004622 0.281308 F\n0.122755 0.495378 0.781308 F\n0.377245 0.995378 0.281308 F\n0.622755 0.004622 0.718692 F\n0.598053 0.549878 0.579997 F\n0.401947 0.450122 0.420003 F\n0.098053 0.950122 0.920003 F\n0.901947 0.549878 0.420003 F\n0.901947 0.049878 0.079997 F\n0.098053 0.450122 0.579997 F\n0.401947 0.950122 0.079997 F\n0.598053 0.049878 0.920003 F\n0.531387 0.783240 0.796972 F\n0.468613 0.216760 0.203028 F\n0.031387 0.716760 0.703028 F\n0.968613 0.783240 0.203028 F\n0.968613 0.283240 0.296972 F\n0.031387 0.216760 0.796972 F\n0.468613 0.716760 0.296972 F\n0.531387 0.283240 0.703028 F\n0.983524 0.795358 0.876456 F\n0.016476 0.204642 0.123544 F\n0.483524 0.704642 0.623544 F\n0.516476 0.795358 0.123544 F\n0.516476 0.295358 0.376456 F\n0.483524 0.204642 0.876456 F\n0.016476 0.704642 0.376456 F\n0.983524 0.295358 0.623544 F\n0.868678 0.752513 0.586684 F\n0.131322 0.247487 0.413316 F\n0.368678 0.747487 0.913316 F\n0.631322 0.752513 0.413316 F\n0.631322 0.252513 0.086684 F\n0.368678 0.247487 0.586684 F\n0.131322 0.747487 0.086684 F\n0.868678 0.252513 0.913316 F\n0.811938 0.911359 0.638487 F\n0.188062 0.088641 0.361513 F\n0.311938 0.588641 0.861513 F\n0.688062 0.911359 0.361513 F\n0.688062 0.411359 0.138487 F\n0.311938 0.088641 0.638487 F\n0.188062 0.588641 0.138487 F\n0.811938 0.411359 0.861513 F\n0.531903 0.802077 0.711108 F\n0.468097 0.197923 0.288892 F\n0.031903 0.697923 0.788892 F\n0.968097 0.802077 0.288892 F\n0.968097 0.302077 0.211108 F\n0.031903 0.197923 0.711108 F\n0.468097 0.697923 0.211108 F\n0.531903 0.302077 0.788892 F\n0.971936 0.883275 0.529952 F\n0.028064 0.116725 0.470048 F\n0.471936 0.616725 0.970048 F\n0.528064 0.883275 0.470048 F\n0.528064 0.383275 0.029952 F\n0.471936 0.116725 0.529952 F\n0.028064 0.616725 0.029952 F\n0.971936 0.383275 0.970048 F\n0.875753 0.995100 0.961364 F\n0.124247 0.004900 0.038636 F\n0.375753 0.504900 0.538636 F\n0.624247 0.995100 0.038636 F\n0.624247 0.495100 0.461364 F\n0.375753 0.004900 0.961364 F\n0.124247 0.504900 0.461364 F\n0.875753 0.495100 0.538636 F\n0.906087 0.557543 0.740899 F\n0.093913 0.442457 0.259101 F\n0.406087 0.942457 0.759101 F\n0.593913 0.557543 0.259101 F\n0.593913 0.057543 0.240899 F\n0.406087 0.442457 0.740899 F\n0.093913 0.942457 0.240899 F\n0.906087 0.057543 0.759101 F\n",
"nsites": 192,
"nelements": 4,
"elements": [
"K",
"As",
"O",
"F"
],
"chemical_system": "As-F-K-O",
"density": 2.6722606445366113,
"density_atomic": 0.057215717113068575,
"volume": 3355.7212893193905,
"volume_molar": 10.525326018546904,
"formula_full": "K24 As24 O24 F120",
"formula_reduced": "KAsOF5",
"formula_anonymous": "ABCD5",
"energy": -936.98319764,
"energy_per_atom": -4.8801208210416664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.05519764,
"band_gap": 0.5423,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.017723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.650000Z",
"spacegroup": 60
},
{
"id": "mp-24046",
"created_at": "2022-09-04T14:41:54.820577Z",
"structure_string": "Na4 Al4 H96 S8 O80\n1.0\n12.279660 0.000000 0.000000\n0.000000 12.279660 0.000000\n0.000000 0.000000 12.279660\nNa Al H S O\n4 4 96 8 80\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.090429 0.343041 0.388221 H\n0.590429 0.156959 0.611779 H\n0.909571 0.843041 0.111779 H\n0.156959 0.611779 0.590429 H\n0.111779 0.909571 0.843041 H\n0.611779 0.590429 0.156959 H\n0.343041 0.388221 0.090429 H\n0.388221 0.090429 0.343041 H\n0.843041 0.111779 0.909571 H\n0.656959 0.888221 0.409571 H\n0.888221 0.409571 0.656959 H\n0.409571 0.656959 0.888221 H\n0.909571 0.656959 0.611779 H\n0.409571 0.843041 0.388221 H\n0.090429 0.156959 0.888221 H\n0.843041 0.388221 0.409571 H\n0.888221 0.090429 0.156959 H\n0.388221 0.409571 0.843041 H\n0.656959 0.611779 0.909571 H\n0.611779 0.909571 0.656959 H\n0.156959 0.888221 0.090429 H\n0.343041 0.111779 0.590429 H\n0.111779 0.590429 0.343041 H\n0.590429 0.343041 0.111779 H\n0.051364 0.207118 0.006994 H\n0.551364 0.292882 0.993006 H\n0.948636 0.707118 0.493006 H\n0.292882 0.993006 0.551364 H\n0.493006 0.948636 0.707118 H\n0.993006 0.551364 0.292882 H\n0.207118 0.006994 0.051364 H\n0.006994 0.051364 0.207118 H\n0.707118 0.493006 0.948636 H\n0.792882 0.506994 0.448636 H\n0.506994 0.448636 0.792882 H\n0.448636 0.792882 0.506994 H\n0.948636 0.792882 0.993006 H\n0.448636 0.707118 0.006994 H\n0.051364 0.292882 0.506994 H\n0.707118 0.006994 0.448636 H\n0.506994 0.051364 0.292882 H\n0.006994 0.448636 0.707118 H\n0.792882 0.993006 0.948636 H\n0.993006 0.948636 0.792882 H\n0.292882 0.506994 0.051364 H\n0.207118 0.493006 0.551364 H\n0.493006 0.551364 0.207118 H\n0.588355 0.313885 0.357497 H\n0.965124 0.308257 0.112932 H\n0.465124 0.191743 0.887068 H\n0.034876 0.808257 0.387068 H\n0.191743 0.887068 0.465124 H\n0.387068 0.034876 0.808257 H\n0.887068 0.465124 0.191743 H\n0.308257 0.112932 0.965124 H\n0.112932 0.965124 0.308257 H\n0.808257 0.387068 0.034876 H\n0.691743 0.612932 0.534876 H\n0.612932 0.534876 0.691743 H\n0.534876 0.691743 0.612932 H\n0.034876 0.691743 0.887068 H\n0.534876 0.808257 0.112932 H\n0.965124 0.191743 0.612932 H\n0.808257 0.112932 0.534876 H\n0.612932 0.965124 0.191743 H\n0.112932 0.534876 0.808257 H\n0.691743 0.887068 0.034876 H\n0.887068 0.034876 0.691743 H\n0.191743 0.612932 0.965124 H\n0.308257 0.387068 0.465124 H\n0.387068 0.465124 0.308257 H\n0.465124 0.308257 0.387068 H\n0.088355 0.313885 0.142503 H\n0.588355 0.186115 0.857497 H\n0.911645 0.813885 0.357497 H\n0.186115 0.857497 0.588355 H\n0.357497 0.911645 0.813885 H\n0.857497 0.588355 0.186115 H\n0.313885 0.142503 0.088355 H\n0.142503 0.088355 0.313885 H\n0.813885 0.357497 0.911645 H\n0.686115 0.642503 0.411645 H\n0.642503 0.411645 0.686115 H\n0.411645 0.686115 0.642503 H\n0.911645 0.686115 0.857497 H\n0.411645 0.813885 0.142503 H\n0.088355 0.186115 0.642503 H\n0.813885 0.142503 0.411645 H\n0.642503 0.088355 0.186115 H\n0.142503 0.411645 0.813885 H\n0.686115 0.857497 0.911645 H\n0.857497 0.911645 0.686115 H\n0.186115 0.642503 0.088355 H\n0.313885 0.357497 0.588355 H\n0.357497 0.588355 0.313885 H\n0.551364 0.207118 0.493006 H\n0.265789 0.265789 0.265789 S\n0.234211 0.734211 0.765789 S\n0.765789 0.234211 0.734211 S\n0.734211 0.765789 0.234211 S\n0.734211 0.734211 0.734211 S\n0.765789 0.265789 0.234211 S\n0.234211 0.765789 0.265789 S\n0.265789 0.234211 0.765789 S\n0.638895 0.960129 0.443076 O\n0.138895 0.539871 0.556924 O\n0.361105 0.460129 0.056924 O\n0.539871 0.556924 0.138895 O\n0.056924 0.361105 0.460129 O\n0.556924 0.138895 0.539871 O\n0.960129 0.443076 0.638895 O\n0.443076 0.638895 0.960129 O\n0.460129 0.056924 0.361105 O\n0.039871 0.943076 0.861105 O\n0.943076 0.861105 0.039871 O\n0.861105 0.039871 0.943076 O\n0.361105 0.039871 0.556924 O\n0.861105 0.460129 0.443076 O\n0.638895 0.539871 0.943076 O\n0.460129 0.443076 0.861105 O\n0.943076 0.638895 0.539871 O\n0.443076 0.861105 0.460129 O\n0.039871 0.556924 0.361105 O\n0.556924 0.361105 0.039871 O\n0.539871 0.943076 0.638895 O\n0.960129 0.056924 0.138895 O\n0.056924 0.138895 0.960129 O\n0.138895 0.960129 0.056924 O\n0.578771 0.038129 0.184744 O\n0.078771 0.461871 0.815256 O\n0.421229 0.538129 0.315256 O\n0.461871 0.815256 0.078771 O\n0.315256 0.421229 0.538129 O\n0.815256 0.078771 0.461871 O\n0.038129 0.184744 0.578771 O\n0.184744 0.578771 0.038129 O\n0.538129 0.315256 0.421229 O\n0.961871 0.684744 0.921229 O\n0.684744 0.921229 0.961871 O\n0.921229 0.961871 0.684744 O\n0.421229 0.961871 0.815256 O\n0.921229 0.538129 0.184744 O\n0.578771 0.461871 0.684744 O\n0.538129 0.184744 0.921229 O\n0.684744 0.578771 0.461871 O\n0.184744 0.921229 0.538129 O\n0.961871 0.815256 0.421229 O\n0.815256 0.421229 0.961871 O\n0.461871 0.684744 0.578771 O\n0.038129 0.315256 0.078771 O\n0.315256 0.078771 0.038129 O\n0.078771 0.038129 0.315256 O\n0.807772 0.269278 0.348004 O\n0.307772 0.230722 0.651996 O\n0.192228 0.769278 0.151996 O\n0.230722 0.651996 0.307772 O\n0.151996 0.192228 0.769278 O\n0.651996 0.307772 0.230722 O\n0.269278 0.348004 0.807772 O\n0.348004 0.807772 0.269278 O\n0.769278 0.151996 0.192228 O\n0.730722 0.848004 0.692228 O\n0.848004 0.692228 0.730722 O\n0.692228 0.730722 0.848004 O\n0.192228 0.730722 0.651996 O\n0.692228 0.769278 0.348004 O\n0.807772 0.230722 0.848004 O\n0.769278 0.348004 0.692228 O\n0.848004 0.807772 0.230722 O\n0.348004 0.692228 0.769278 O\n0.730722 0.651996 0.192228 O\n0.651996 0.192228 0.730722 O\n0.230722 0.848004 0.807772 O\n0.269278 0.151996 0.307772 O\n0.151996 0.307772 0.269278 O\n0.307772 0.269278 0.151996 O\n0.336514 0.336514 0.336514 O\n0.163486 0.836514 0.336514 O\n0.836514 0.336514 0.163486 O\n0.663486 0.663486 0.663486 O\n0.663486 0.836514 0.163486 O\n0.836514 0.163486 0.663486 O\n0.163486 0.663486 0.836514 O\n0.336514 0.163486 0.836514 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Na",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-Na-O-S",
"density": 1.6439206142515441,
"density_atomic": 0.10369127200640926,
"volume": 1851.6505418906645,
"volume_molar": 5.807760521664511,
"formula_full": "Na4 Al4 H96 S8 O80",
"formula_reduced": "NaAlH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1071.45908027,
"energy_per_atom": -5.580516043072916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1016.49908027,
"band_gap": 5.3109,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.228000Z",
"spacegroup": 205
},
{
"id": "mp-1198095",
"created_at": "2022-09-04T14:39:32.086216Z",
"structure_string": "Cs4 Al4 H96 S8 O80\n1.0\n12.480557 0.000000 -0.000000\n0.000000 12.480557 0.000000\n0.000000 0.000000 12.480557\nCs Al H S O\n4 4 96 8 80\ndirect\n-0.000000 -0.000000 0.500000 Cs\n-0.000000 0.500000 0.000000 Cs\n0.500000 -0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Al\n0.500000 -0.000000 0.500000 Al\n-0.000000 0.500000 0.500000 Al\n-0.000000 -0.000000 0.000000 Al\n0.222456 0.504518 0.233980 H\n0.777544 0.004518 0.266020 H\n0.277544 0.495482 0.733980 H\n0.722456 0.995482 0.766020 H\n0.233980 0.222456 0.504518 H\n0.266020 0.777544 0.004518 H\n0.733980 0.277544 0.495482 H\n0.766020 0.722456 0.995482 H\n0.504518 0.233980 0.222456 H\n0.004518 0.266020 0.777544 H\n0.495482 0.733980 0.277544 H\n0.995482 0.766020 0.722456 H\n0.777544 0.495482 0.766020 H\n0.222456 0.995482 0.733980 H\n0.722456 0.504518 0.266020 H\n0.277544 0.004518 0.233980 H\n0.766020 0.777544 0.495482 H\n0.733980 0.222456 0.995482 H\n0.266020 0.722456 0.504518 H\n0.233980 0.277544 0.004518 H\n0.495482 0.766020 0.777544 H\n0.995482 0.733980 0.222456 H\n0.504518 0.266020 0.722456 H\n0.004518 0.233980 0.277544 H\n0.178502 0.621613 0.225317 H\n0.821498 0.121613 0.274683 H\n0.321498 0.378387 0.725317 H\n0.678502 0.878387 0.774683 H\n0.225317 0.178502 0.621613 H\n0.274683 0.821498 0.121613 H\n0.725317 0.321498 0.378387 H\n0.774683 0.678502 0.878387 H\n0.621613 0.225317 0.178502 H\n0.121613 0.274683 0.821498 H\n0.378387 0.725317 0.321498 H\n0.878387 0.774683 0.678502 H\n0.821498 0.378387 0.774683 H\n0.178502 0.878387 0.725317 H\n0.678502 0.621613 0.274683 H\n0.321498 0.121613 0.225317 H\n0.774683 0.821498 0.378387 H\n0.725317 0.178502 0.878387 H\n0.274683 0.678502 0.621613 H\n0.225317 0.321498 0.121613 H\n0.378387 0.774683 0.821498 H\n0.878387 0.725317 0.178502 H\n0.621613 0.274683 0.678502 H\n0.121613 0.225317 0.321498 H\n0.480694 0.701368 0.935020 H\n0.519306 0.201368 0.564980 H\n0.019306 0.298632 0.435020 H\n0.980694 0.798632 0.064980 H\n0.935020 0.480694 0.701368 H\n0.564980 0.519306 0.201368 H\n0.435020 0.019306 0.298632 H\n0.064980 0.980694 0.798632 H\n0.701368 0.935020 0.480694 H\n0.201368 0.564980 0.519306 H\n0.298632 0.435020 0.019306 H\n0.798632 0.064980 0.980694 H\n0.519306 0.298632 0.064980 H\n0.480694 0.798632 0.435020 H\n0.980694 0.701368 0.564980 H\n0.019306 0.201368 0.935020 H\n0.064980 0.519306 0.298632 H\n0.435020 0.480694 0.798632 H\n0.564980 0.980694 0.701368 H\n0.935020 0.019306 0.201368 H\n0.298632 0.064980 0.519306 H\n0.798632 0.435020 0.480694 H\n0.701368 0.564980 0.980694 H\n0.201368 0.935020 0.019306 H\n0.523739 0.695249 0.059759 H\n0.476261 0.195249 0.440241 H\n0.976261 0.304751 0.559759 H\n0.023739 0.804751 0.940241 H\n0.059759 0.523739 0.695249 H\n0.440241 0.476261 0.195249 H\n0.559759 0.976261 0.304751 H\n0.940241 0.023739 0.804751 H\n0.695249 0.059759 0.523739 H\n0.195249 0.440241 0.476261 H\n0.304751 0.559759 0.976261 H\n0.804751 0.940241 0.023739 H\n0.476261 0.304751 0.940241 H\n0.523739 0.804751 0.559759 H\n0.023739 0.695249 0.440241 H\n0.976261 0.195249 0.059759 H\n0.940241 0.476261 0.304751 H\n0.559759 0.523739 0.804751 H\n0.440241 0.023739 0.695249 H\n0.059759 0.976261 0.195249 H\n0.304751 0.940241 0.476261 H\n0.804751 0.559759 0.523739 H\n0.695249 0.440241 0.023739 H\n0.195249 0.059759 0.976261 H\n0.172256 0.827744 0.327744 S\n0.827744 0.327744 0.172256 S\n0.327744 0.172256 0.827744 S\n0.672256 0.672256 0.672256 S\n0.827744 0.172256 0.672256 S\n0.172256 0.672256 0.827744 S\n0.672256 0.827744 0.172256 S\n0.327744 0.327744 0.327744 S\n0.241405 0.758595 0.258595 O\n0.758595 0.258595 0.241405 O\n0.258595 0.241405 0.758595 O\n0.741405 0.741405 0.741405 O\n0.758595 0.241405 0.741405 O\n0.241405 0.741405 0.758595 O\n0.741405 0.758595 0.241405 O\n0.258595 0.258595 0.258595 O\n0.063987 0.777714 0.340165 O\n0.936013 0.277714 0.159835 O\n0.436013 0.222286 0.840165 O\n0.563987 0.722286 0.659835 O\n0.340165 0.063987 0.777714 O\n0.159835 0.936013 0.277714 O\n0.840165 0.436013 0.222286 O\n0.659835 0.563987 0.722286 O\n0.777714 0.340165 0.063987 O\n0.277714 0.159835 0.936013 O\n0.222286 0.840165 0.436013 O\n0.722286 0.659835 0.563987 O\n0.936013 0.222286 0.659835 O\n0.063987 0.722286 0.840165 O\n0.563987 0.777714 0.159835 O\n0.436013 0.277714 0.340165 O\n0.659835 0.936013 0.222286 O\n0.840165 0.063987 0.722286 O\n0.159835 0.563987 0.777714 O\n0.340165 0.436013 0.277714 O\n0.222286 0.659835 0.936013 O\n0.722286 0.840165 0.063987 O\n0.777714 0.159835 0.563987 O\n0.277714 0.340165 0.436013 O\n0.156999 0.546077 0.215932 O\n0.843001 0.046077 0.284068 O\n0.343001 0.453923 0.715932 O\n0.656999 0.953923 0.784068 O\n0.215932 0.156999 0.546077 O\n0.284068 0.843001 0.046077 O\n0.715932 0.343001 0.453923 O\n0.784068 0.656999 0.953923 O\n0.546077 0.215932 0.156999 O\n0.046077 0.284068 0.843001 O\n0.453923 0.715932 0.343001 O\n0.953923 0.784068 0.656999 O\n0.843001 0.453923 0.784068 O\n0.156999 0.953923 0.715932 O\n0.656999 0.546077 0.284068 O\n0.343001 0.046077 0.215932 O\n0.784068 0.843001 0.453923 O\n0.715932 0.156999 0.953923 O\n0.284068 0.656999 0.546077 O\n0.215932 0.343001 0.046077 O\n0.453923 0.784068 0.843001 O\n0.953923 0.715932 0.156999 O\n0.546077 0.284068 0.656999 O\n0.046077 0.215932 0.343001 O\n0.498423 0.651996 0.997937 O\n0.501577 0.151996 0.502063 O\n0.001577 0.348004 0.497937 O\n0.998423 0.848004 0.002063 O\n0.997937 0.498423 0.651996 O\n0.502063 0.501577 0.151996 O\n0.497937 0.001577 0.348004 O\n0.002063 0.998423 0.848004 O\n0.651996 0.997937 0.498423 O\n0.151996 0.502063 0.501577 O\n0.348004 0.497937 0.001577 O\n0.848004 0.002063 0.998423 O\n0.501577 0.348004 0.002063 O\n0.498423 0.848004 0.497937 O\n0.998423 0.651996 0.502063 O\n0.001577 0.151996 0.997937 O\n0.002063 0.501577 0.348004 O\n0.497937 0.498423 0.848004 O\n0.502063 0.998423 0.651996 O\n0.997937 0.001577 0.151996 O\n0.348004 0.002063 0.501577 O\n0.848004 0.497937 0.498423 O\n0.651996 0.502063 0.998423 O\n0.151996 0.997937 0.001577 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-Cs-H-O-S",
"density": 1.9413552431794048,
"density_atomic": 0.09876414864573442,
"volume": 1944.025262534295,
"volume_molar": 6.097496756238271,
"formula_full": "Cs4 Al4 H96 S8 O80",
"formula_reduced": "CsAlH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1070.88612734,
"energy_per_atom": -5.5775319132291665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1015.92612734,
"band_gap": 5.2787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.302000Z",
"spacegroup": 205
},
{
"id": "mp-707854",
"created_at": "2022-09-04T14:41:28.587254Z",
"structure_string": "Cs4 H96 Ru4 S8 O80\n1.0\n12.474673 0.000000 0.000000\n0.000000 12.474673 0.000000\n0.000000 0.000000 12.474673\nCs H Ru S O\n4 96 4 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.219195 0.508388 0.229459 H\n0.780805 0.008388 0.270541 H\n0.280805 0.491612 0.729459 H\n0.719195 0.991612 0.770541 H\n0.229459 0.219195 0.508388 H\n0.270541 0.780805 0.008388 H\n0.729459 0.280805 0.491612 H\n0.770541 0.719195 0.991612 H\n0.508388 0.229459 0.219195 H\n0.008388 0.270541 0.780805 H\n0.491612 0.729459 0.280805 H\n0.991612 0.770541 0.719195 H\n0.780805 0.491612 0.770541 H\n0.219195 0.991612 0.729459 H\n0.719195 0.508388 0.270541 H\n0.280805 0.008388 0.229459 H\n0.770541 0.780805 0.491612 H\n0.729459 0.219195 0.991612 H\n0.270541 0.719195 0.508388 H\n0.229459 0.280805 0.008388 H\n0.491612 0.770541 0.780805 H\n0.991612 0.729459 0.219195 H\n0.508388 0.270541 0.719195 H\n0.008388 0.229459 0.280805 H\n0.181792 0.627585 0.220555 H\n0.818208 0.127585 0.279445 H\n0.318208 0.372415 0.720555 H\n0.681792 0.872415 0.779445 H\n0.220555 0.181792 0.627585 H\n0.279445 0.818208 0.127585 H\n0.720555 0.318208 0.372415 H\n0.779445 0.681792 0.872415 H\n0.627585 0.220555 0.181792 H\n0.127585 0.279445 0.818208 H\n0.372415 0.720555 0.318208 H\n0.872415 0.779445 0.681792 H\n0.818208 0.372415 0.779445 H\n0.181792 0.872415 0.720555 H\n0.681792 0.627585 0.279445 H\n0.318208 0.127585 0.220555 H\n0.779445 0.818208 0.372415 H\n0.720555 0.181792 0.872415 H\n0.279445 0.681792 0.627585 H\n0.220555 0.318208 0.127585 H\n0.372415 0.779445 0.818208 H\n0.872415 0.720555 0.181792 H\n0.627585 0.279445 0.681792 H\n0.127585 0.220555 0.318208 H\n0.476505 0.710006 0.937304 H\n0.523495 0.210006 0.562696 H\n0.023495 0.289994 0.437304 H\n0.976505 0.789994 0.062696 H\n0.937304 0.476505 0.710006 H\n0.562696 0.523495 0.210006 H\n0.437304 0.023495 0.289994 H\n0.062696 0.976505 0.789994 H\n0.710006 0.937304 0.476505 H\n0.210006 0.562696 0.523495 H\n0.289994 0.437304 0.023495 H\n0.789994 0.062696 0.976505 H\n0.523495 0.289994 0.062696 H\n0.476505 0.789994 0.437304 H\n0.976505 0.710006 0.562696 H\n0.023495 0.210006 0.937304 H\n0.062696 0.523495 0.289994 H\n0.437304 0.476505 0.789994 H\n0.562696 0.976505 0.710006 H\n0.937304 0.023495 0.210006 H\n0.289994 0.062696 0.523495 H\n0.789994 0.437304 0.476505 H\n0.710006 0.562696 0.976505 H\n0.210006 0.937304 0.023495 H\n0.527751 0.705865 0.062805 H\n0.472249 0.205865 0.437195 H\n0.972249 0.294135 0.562805 H\n0.027751 0.794135 0.937195 H\n0.062805 0.527751 0.705865 H\n0.437195 0.472249 0.205865 H\n0.562805 0.972249 0.294135 H\n0.937195 0.027751 0.794135 H\n0.705865 0.062805 0.527751 H\n0.205865 0.437195 0.472249 H\n0.294135 0.562805 0.972249 H\n0.794135 0.937195 0.027751 H\n0.472249 0.294135 0.937195 H\n0.527751 0.794135 0.562805 H\n0.027751 0.705865 0.437195 H\n0.972249 0.205865 0.062805 H\n0.937195 0.472249 0.294135 H\n0.562805 0.527751 0.794135 H\n0.437195 0.027751 0.705865 H\n0.062805 0.972249 0.205865 H\n0.294135 0.937195 0.472249 H\n0.794135 0.562805 0.527751 H\n0.705865 0.437195 0.027751 H\n0.205865 0.062805 0.972249 H\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.173794 0.826206 0.326206 S\n0.826206 0.326206 0.173794 S\n0.326206 0.173794 0.826206 S\n0.673794 0.673794 0.673794 S\n0.826206 0.173794 0.673794 S\n0.173794 0.673794 0.826206 S\n0.673794 0.826206 0.173794 S\n0.326206 0.326206 0.326206 S\n0.243353 0.756647 0.256647 O\n0.756647 0.256647 0.243353 O\n0.256647 0.243353 0.756647 O\n0.743353 0.743353 0.743353 O\n0.756647 0.243353 0.743353 O\n0.243353 0.743353 0.756647 O\n0.743353 0.756647 0.243353 O\n0.256647 0.256647 0.256647 O\n0.064111 0.778875 0.333801 O\n0.935889 0.278875 0.166199 O\n0.435889 0.221125 0.833801 O\n0.564111 0.721125 0.666199 O\n0.333801 0.064111 0.778875 O\n0.166199 0.935889 0.278875 O\n0.833801 0.435889 0.221125 O\n0.666199 0.564111 0.721125 O\n0.778875 0.333801 0.064111 O\n0.278875 0.166199 0.935889 O\n0.221125 0.833801 0.435889 O\n0.721125 0.666199 0.564111 O\n0.935889 0.221125 0.666199 O\n0.064111 0.721125 0.833801 O\n0.564111 0.778875 0.166199 O\n0.435889 0.278875 0.333801 O\n0.666199 0.935889 0.221125 O\n0.833801 0.064111 0.721125 O\n0.166199 0.564111 0.778875 O\n0.333801 0.435889 0.278875 O\n0.221125 0.666199 0.935889 O\n0.721125 0.833801 0.064111 O\n0.778875 0.166199 0.564111 O\n0.278875 0.333801 0.435889 O\n0.156598 0.553268 0.209277 O\n0.843402 0.053268 0.290723 O\n0.343402 0.446732 0.709277 O\n0.656598 0.946732 0.790723 O\n0.209277 0.156598 0.553268 O\n0.290723 0.843402 0.053268 O\n0.709277 0.343402 0.446732 O\n0.790723 0.656598 0.946732 O\n0.553268 0.209277 0.156598 O\n0.053268 0.290723 0.843402 O\n0.446732 0.709277 0.343402 O\n0.946732 0.790723 0.656598 O\n0.843402 0.446732 0.790723 O\n0.156598 0.946732 0.709277 O\n0.656598 0.553268 0.290723 O\n0.343402 0.053268 0.209277 O\n0.790723 0.843402 0.446732 O\n0.709277 0.156598 0.946732 O\n0.290723 0.656598 0.553268 O\n0.209277 0.343402 0.053268 O\n0.446732 0.790723 0.843402 O\n0.946732 0.709277 0.156598 O\n0.553268 0.290723 0.656598 O\n0.053268 0.209277 0.343402 O\n0.502127 0.663594 0.999587 O\n0.497873 0.163594 0.500413 O\n0.997873 0.336406 0.499587 O\n0.002127 0.836406 0.000413 O\n0.999587 0.502127 0.663594 O\n0.500413 0.497873 0.163594 O\n0.499587 0.997873 0.336406 O\n0.000413 0.002127 0.836406 O\n0.663594 0.999587 0.502127 O\n0.163594 0.500413 0.497873 O\n0.336406 0.499587 0.997873 O\n0.836406 0.000413 0.002127 O\n0.497873 0.336406 0.000413 O\n0.502127 0.836406 0.499587 O\n0.002127 0.663594 0.500413 O\n0.997873 0.163594 0.999587 O\n0.000413 0.497873 0.336406 O\n0.499587 0.502127 0.836406 O\n0.500413 0.002127 0.663594 O\n0.999587 0.997873 0.163594 O\n0.336406 0.000413 0.497873 O\n0.836406 0.499587 0.502127 O\n0.663594 0.500413 0.002127 O\n0.163594 0.999587 0.997873 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"H",
"Ru",
"S",
"O"
],
"chemical_system": "Cs-H-O-Ru-S",
"density": 2.197600218187411,
"density_atomic": 0.09890396851863925,
"volume": 1941.2770071386574,
"volume_molar": 6.088876766219021,
"formula_full": "Cs4 H96 Ru4 S8 O80",
"formula_reduced": "CsH24Ru(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1065.80343953,
"energy_per_atom": -5.5510595808854175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1010.84343953,
"band_gap": 0.4185999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.007013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.477000Z",
"spacegroup": 205
},
{
"id": "mp-727512",
"created_at": "2022-09-04T14:40:30.121110Z",
"structure_string": "Cs4 V4 H96 S8 O80\n1.0\n12.524855 0.000000 0.000000\n0.000000 12.524855 0.000000\n0.000000 0.000000 12.524855\nCs V H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.219716 0.507663 0.231273 H\n0.780284 0.007663 0.268727 H\n0.280284 0.492337 0.731273 H\n0.719716 0.992337 0.768727 H\n0.231273 0.219716 0.507663 H\n0.268727 0.780284 0.007663 H\n0.731273 0.280284 0.492337 H\n0.768727 0.719716 0.992337 H\n0.507663 0.231273 0.219716 H\n0.007663 0.268727 0.780284 H\n0.492337 0.731273 0.280284 H\n0.992337 0.768727 0.719716 H\n0.780284 0.492337 0.768727 H\n0.219716 0.992337 0.731273 H\n0.719716 0.507663 0.268727 H\n0.280284 0.007663 0.231273 H\n0.768727 0.780284 0.492337 H\n0.731273 0.219716 0.992337 H\n0.268727 0.719716 0.507663 H\n0.231273 0.280284 0.007663 H\n0.492337 0.768727 0.780284 H\n0.992337 0.731273 0.219716 H\n0.507663 0.268727 0.719716 H\n0.007663 0.231273 0.280284 H\n0.181056 0.625901 0.222507 H\n0.818944 0.125901 0.277493 H\n0.318944 0.374099 0.722507 H\n0.681056 0.874099 0.777493 H\n0.222507 0.181056 0.625901 H\n0.277493 0.818944 0.125901 H\n0.722507 0.318944 0.374099 H\n0.777493 0.681056 0.874099 H\n0.625901 0.222507 0.181056 H\n0.125901 0.277493 0.818944 H\n0.374099 0.722507 0.318944 H\n0.874099 0.777493 0.681056 H\n0.818944 0.374099 0.777493 H\n0.181056 0.874099 0.722507 H\n0.681056 0.625901 0.277493 H\n0.318944 0.125901 0.222507 H\n0.777493 0.818944 0.374099 H\n0.722507 0.181056 0.874099 H\n0.277493 0.681056 0.625901 H\n0.222507 0.318944 0.125901 H\n0.374099 0.777493 0.818944 H\n0.874099 0.722507 0.181056 H\n0.625901 0.277493 0.681056 H\n0.125901 0.222507 0.318944 H\n0.478930 0.708981 0.936859 H\n0.521070 0.208981 0.563141 H\n0.021070 0.291019 0.436859 H\n0.978930 0.791019 0.063141 H\n0.936859 0.478930 0.708981 H\n0.563141 0.521070 0.208981 H\n0.436859 0.021070 0.291019 H\n0.063141 0.978930 0.791019 H\n0.708981 0.936859 0.478930 H\n0.208981 0.563141 0.521070 H\n0.291019 0.436859 0.021070 H\n0.791019 0.063141 0.978930 H\n0.521070 0.291019 0.063141 H\n0.478930 0.791019 0.436859 H\n0.978930 0.708981 0.563141 H\n0.021070 0.208981 0.936859 H\n0.063141 0.521070 0.291019 H\n0.436859 0.478930 0.791019 H\n0.563141 0.978930 0.708981 H\n0.936859 0.021070 0.208981 H\n0.291019 0.063141 0.521070 H\n0.791019 0.436859 0.478930 H\n0.708981 0.563141 0.978930 H\n0.208981 0.936859 0.021070 H\n0.525741 0.705443 0.061075 H\n0.474259 0.205443 0.438925 H\n0.974259 0.294557 0.561075 H\n0.025741 0.794557 0.938925 H\n0.061075 0.525741 0.705443 H\n0.438925 0.474259 0.205443 H\n0.561075 0.974259 0.294557 H\n0.938925 0.025741 0.794557 H\n0.705443 0.061075 0.525741 H\n0.205443 0.438925 0.474259 H\n0.294557 0.561075 0.974259 H\n0.794557 0.938925 0.025741 H\n0.474259 0.294557 0.938925 H\n0.525741 0.794557 0.561075 H\n0.025741 0.705443 0.438925 H\n0.974259 0.205443 0.061075 H\n0.938925 0.474259 0.294557 H\n0.561075 0.525741 0.794557 H\n0.438925 0.025741 0.705443 H\n0.061075 0.974259 0.205443 H\n0.294557 0.938925 0.474259 H\n0.794557 0.561075 0.525741 H\n0.705443 0.438925 0.025741 H\n0.205443 0.061075 0.974259 H\n0.172852 0.827148 0.327148 S\n0.827148 0.327148 0.172852 S\n0.327148 0.172852 0.827148 S\n0.672852 0.672852 0.672852 S\n0.827148 0.172852 0.672852 S\n0.172852 0.672852 0.827148 S\n0.672852 0.827148 0.172852 S\n0.327148 0.327148 0.327148 S\n0.242021 0.757979 0.257979 O\n0.757979 0.257979 0.242021 O\n0.257979 0.242021 0.757979 O\n0.742021 0.742021 0.742021 O\n0.757979 0.242021 0.742021 O\n0.242021 0.742021 0.757979 O\n0.742021 0.757979 0.242021 O\n0.257979 0.257979 0.257979 O\n0.064118 0.778837 0.336622 O\n0.935882 0.278837 0.163378 O\n0.435882 0.221163 0.836622 O\n0.564118 0.721163 0.663378 O\n0.336622 0.064118 0.778837 O\n0.163378 0.935882 0.278837 O\n0.836622 0.435882 0.221163 O\n0.663378 0.564118 0.721163 O\n0.778837 0.336622 0.064118 O\n0.278837 0.163378 0.935882 O\n0.221163 0.836622 0.435882 O\n0.721163 0.663378 0.564118 O\n0.935882 0.221163 0.663378 O\n0.064118 0.721163 0.836622 O\n0.564118 0.778837 0.163378 O\n0.435882 0.278837 0.336622 O\n0.663378 0.935882 0.221163 O\n0.836622 0.064118 0.721163 O\n0.163378 0.564118 0.778837 O\n0.336622 0.435882 0.278837 O\n0.221163 0.663378 0.935882 O\n0.721163 0.836622 0.064118 O\n0.778837 0.163378 0.564118 O\n0.278837 0.336622 0.435882 O\n0.157176 0.551316 0.211071 O\n0.842824 0.051316 0.288929 O\n0.342824 0.448684 0.711071 O\n0.657176 0.948684 0.788929 O\n0.211071 0.157176 0.551316 O\n0.288929 0.842824 0.051316 O\n0.711071 0.342824 0.448684 O\n0.788929 0.657176 0.948684 O\n0.551316 0.211071 0.157176 O\n0.051316 0.288929 0.842824 O\n0.448684 0.711071 0.342824 O\n0.948684 0.788929 0.657176 O\n0.842824 0.448684 0.788929 O\n0.157176 0.948684 0.711071 O\n0.657176 0.551316 0.288929 O\n0.342824 0.051316 0.211071 O\n0.788929 0.842824 0.448684 O\n0.711071 0.157176 0.948684 O\n0.288929 0.657176 0.551316 O\n0.211071 0.342824 0.051316 O\n0.448684 0.788929 0.842824 O\n0.948684 0.711071 0.157176 O\n0.551316 0.288929 0.657176 O\n0.051316 0.211071 0.342824 O\n0.501192 0.661421 0.999056 O\n0.498808 0.161421 0.500944 O\n0.998808 0.338579 0.499056 O\n0.001192 0.838579 0.000944 O\n0.999056 0.501192 0.661421 O\n0.500944 0.498808 0.161421 O\n0.499056 0.998808 0.338579 O\n0.000944 0.001192 0.838579 O\n0.661421 0.999056 0.501192 O\n0.161421 0.500944 0.498808 O\n0.338579 0.499056 0.998808 O\n0.838579 0.000944 0.001192 O\n0.498808 0.338579 0.000944 O\n0.501192 0.838579 0.499056 O\n0.001192 0.661421 0.500944 O\n0.998808 0.161421 0.999056 O\n0.000944 0.498808 0.338579 O\n0.499056 0.501192 0.838579 O\n0.500944 0.001192 0.661421 O\n0.999056 0.998808 0.161421 O\n0.338579 0.000944 0.498808 O\n0.838579 0.499056 0.501192 O\n0.661421 0.500944 0.001192 O\n0.161421 0.999056 0.998808 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"V",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-O-S-V",
"density": 2.001827931549849,
"density_atomic": 0.09771992128144649,
"volume": 1964.7989630181366,
"volume_molar": 6.162654125206903,
"formula_full": "Cs4 V4 H96 S8 O80",
"formula_reduced": "CsVH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.92647921,
"energy_per_atom": -5.64024207921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1021.16647921,
"band_gap": 4.8327,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0026526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.823000Z",
"spacegroup": 205
},
{
"id": "mp-650674",
"created_at": "2022-09-04T14:46:10.673143Z",
"structure_string": "Te16 As16 Se64 F96\n1.0\n13.387369 0.000000 0.000000\n0.000000 16.540704 0.000000\n0.000000 0.000000 19.408205\nTe As Se F\n16 16 64 96\ndirect\n0.217637 0.860654 0.702087 Te\n0.279706 0.255300 0.033635 Te\n0.717637 0.639346 0.702087 Te\n0.779706 0.755300 0.466365 Te\n0.282363 0.639346 0.202087 Te\n0.220294 0.244700 0.533635 Te\n0.779706 0.244700 0.033635 Te\n0.217637 0.139346 0.797913 Te\n0.282363 0.360654 0.297913 Te\n0.279706 0.744700 0.466365 Te\n0.717637 0.360654 0.797913 Te\n0.220294 0.755300 0.966365 Te\n0.720294 0.744700 0.966365 Te\n0.782363 0.139346 0.297913 Te\n0.782363 0.860654 0.202087 Te\n0.720294 0.255300 0.533635 Te\n0.477878 0.403848 0.645880 As\n0.934354 0.414094 0.637893 As\n0.977878 0.903848 0.854120 As\n0.065646 0.414094 0.137893 As\n0.977878 0.096152 0.645880 As\n0.434354 0.914095 0.862107 As\n0.565646 0.085906 0.137893 As\n0.434354 0.085906 0.637893 As\n0.934354 0.585905 0.862107 As\n0.065646 0.585905 0.362107 As\n0.565646 0.914095 0.362107 As\n0.022122 0.096152 0.145880 As\n0.022122 0.903848 0.354120 As\n0.522122 0.596152 0.354120 As\n0.522122 0.403848 0.145880 As\n0.477878 0.596152 0.854120 As\n0.113298 0.236444 0.963402 Se\n0.618646 0.200014 0.353008 Se\n0.365186 0.221497 0.265356 Se\n0.369253 0.390945 0.415727 Se\n0.340335 0.387326 0.971393 Se\n0.751019 0.877778 0.708510 Se\n0.118646 0.299986 0.353008 Se\n0.748981 0.377778 0.291490 Se\n0.840335 0.887326 0.528607 Se\n0.748981 0.622222 0.208510 Se\n0.159665 0.112674 0.471393 Se\n0.119638 0.353542 0.462532 Se\n0.251019 0.622222 0.708510 Se\n0.130747 0.890945 0.584273 Se\n0.113298 0.763556 0.536598 Se\n0.630747 0.609055 0.584273 Se\n0.880362 0.646458 0.537468 Se\n0.705880 0.075271 0.903347 Se\n0.381354 0.799986 0.646992 Se\n0.134814 0.721497 0.734644 Se\n0.119638 0.646458 0.037468 Se\n0.634814 0.221497 0.765356 Se\n0.134814 0.278503 0.765356 Se\n0.634814 0.778503 0.734644 Se\n0.886702 0.236444 0.463402 Se\n0.205880 0.575271 0.596653 Se\n0.619638 0.146458 0.462532 Se\n0.340335 0.612674 0.528607 Se\n0.865186 0.278503 0.265356 Se\n0.118646 0.700014 0.146992 Se\n0.869253 0.109055 0.415727 Se\n0.205880 0.424729 0.903347 Se\n0.881354 0.700014 0.646992 Se\n0.613298 0.736444 0.536598 Se\n0.881354 0.299986 0.853008 Se\n0.380362 0.146458 0.962532 Se\n0.751019 0.122222 0.791490 Se\n0.386702 0.263556 0.463402 Se\n0.248981 0.877778 0.208510 Se\n0.619638 0.853542 0.037468 Se\n0.794120 0.575271 0.096653 Se\n0.386702 0.736444 0.036598 Se\n0.840335 0.112674 0.971393 Se\n0.380362 0.853542 0.537468 Se\n0.794120 0.424729 0.403347 Se\n0.618646 0.799986 0.146992 Se\n0.159665 0.887326 0.028607 Se\n0.659665 0.612674 0.028607 Se\n0.248981 0.122222 0.291490 Se\n0.886702 0.763556 0.036598 Se\n0.659665 0.387326 0.471393 Se\n0.365186 0.778503 0.234644 Se\n0.880362 0.353542 0.962532 Se\n0.369253 0.609055 0.084273 Se\n0.381354 0.200014 0.853008 Se\n0.294120 0.075271 0.403347 Se\n0.630747 0.390945 0.915727 Se\n0.294120 0.924729 0.096653 Se\n0.251019 0.377778 0.791490 Se\n0.865186 0.721497 0.234644 Se\n0.130747 0.109055 0.915727 Se\n0.705880 0.924729 0.596653 Se\n0.613298 0.263556 0.963402 Se\n0.869253 0.890945 0.084273 Se\n0.541146 0.318628 0.610021 F\n0.132013 0.675575 0.337703 F\n0.327190 0.027213 0.659913 F\n0.132013 0.324425 0.162297 F\n0.042007 0.357635 0.613683 F\n0.903812 0.048341 0.158653 F\n0.042007 0.642365 0.886317 F\n0.361185 0.354841 0.634336 F\n0.542007 0.142365 0.613683 F\n0.457993 0.142365 0.113683 F\n0.403812 0.451659 0.158653 F\n0.672810 0.972787 0.340087 F\n0.957993 0.357635 0.113683 F\n0.518994 0.077709 0.222208 F\n0.632013 0.175575 0.162297 F\n0.096188 0.048341 0.658653 F\n0.583463 0.510918 0.320378 F\n0.827190 0.527213 0.840087 F\n0.010561 0.140434 0.229389 F\n0.470054 0.446442 0.561793 F\n0.916537 0.010918 0.679622 F\n0.632013 0.824425 0.337703 F\n0.861185 0.854841 0.865664 F\n0.457993 0.857635 0.386317 F\n0.096188 0.951659 0.841347 F\n0.958854 0.181372 0.110021 F\n0.638815 0.645159 0.365664 F\n0.489439 0.640434 0.770611 F\n0.386701 0.900049 0.947525 F\n0.113299 0.599951 0.447525 F\n0.458854 0.318628 0.110021 F\n0.386701 0.099951 0.552475 F\n0.083463 0.010918 0.179622 F\n0.861185 0.145159 0.634336 F\n0.416537 0.489082 0.679622 F\n0.958854 0.818628 0.389979 F\n0.995261 0.504095 0.611612 F\n0.529946 0.446442 0.061793 F\n0.970054 0.946442 0.938207 F\n0.481006 0.077709 0.722208 F\n0.367987 0.824425 0.837703 F\n0.004739 0.504095 0.111612 F\n0.138815 0.854841 0.365664 F\n0.957993 0.642365 0.386317 F\n0.970054 0.053558 0.561793 F\n0.596188 0.548341 0.841347 F\n0.504739 0.004095 0.388388 F\n0.010561 0.859566 0.270611 F\n0.327190 0.972787 0.840087 F\n0.416537 0.510918 0.820378 F\n0.613299 0.099951 0.052475 F\n0.989439 0.140434 0.729389 F\n0.981006 0.577709 0.777792 F\n0.367987 0.175575 0.662297 F\n0.018994 0.422291 0.222208 F\n0.672810 0.027213 0.159913 F\n0.903812 0.951659 0.341347 F\n0.867987 0.324425 0.662297 F\n0.470054 0.553558 0.938207 F\n0.510561 0.359566 0.229389 F\n0.886701 0.400049 0.552475 F\n0.638815 0.354841 0.134336 F\n0.083463 0.989082 0.320378 F\n0.596188 0.451659 0.658653 F\n0.886701 0.599951 0.947525 F\n0.504739 0.995905 0.111612 F\n0.541146 0.681372 0.889979 F\n0.172810 0.472787 0.159913 F\n0.018994 0.577709 0.277792 F\n0.458854 0.681372 0.389979 F\n0.613299 0.900049 0.447525 F\n0.981006 0.422291 0.722208 F\n0.995261 0.495905 0.888388 F\n0.867987 0.675575 0.837703 F\n0.029946 0.946442 0.438207 F\n0.827190 0.472787 0.659913 F\n0.481006 0.922291 0.777792 F\n0.041146 0.181372 0.610021 F\n0.113299 0.400049 0.052475 F\n0.495261 0.004095 0.888388 F\n0.403812 0.548341 0.341347 F\n0.138815 0.145159 0.134336 F\n0.916537 0.989082 0.820378 F\n0.029946 0.053558 0.061793 F\n0.510561 0.640434 0.270611 F\n0.172810 0.527213 0.340087 F\n0.518994 0.922291 0.277792 F\n0.989439 0.859566 0.770611 F\n0.041146 0.818628 0.889979 F\n0.489439 0.359566 0.729389 F\n0.361185 0.645159 0.865664 F\n0.495261 0.995905 0.611612 F\n0.583463 0.489082 0.179622 F\n0.004739 0.495905 0.388388 F\n0.529946 0.553558 0.438207 F\n0.542007 0.857635 0.886317 F\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Te",
"As",
"Se",
"F"
],
"chemical_system": "As-F-Se-Te",
"density": 3.9092495508432847,
"density_atomic": 0.04467521321253465,
"volume": 4297.68514112273,
"volume_molar": 13.479825448959138,
"formula_full": "Te16 As16 Se64 F96",
"formula_reduced": "TeAs(Se2F3)2",
"formula_anonymous": "ABC4D6",
"energy": -852.46298303,
"energy_per_atom": -4.439911369947917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -777.9029830300001,
"band_gap": 1.376,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0073778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.443000Z",
"spacegroup": 60
},
{
"id": "mp-849751",
"created_at": "2022-09-04T14:40:43.135494Z",
"structure_string": "Cs4 Co4 H96 S8 O80\n1.0\n12.345220 0.000000 0.000000\n0.000000 12.345220 0.000000\n0.000000 0.000000 12.345220\nCs Co H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.997255 0.207326 0.282004 H\n0.997255 0.292674 0.782004 H\n0.019869 0.057301 0.201074 H\n0.019869 0.442699 0.701074 H\n0.030628 0.573677 0.687110 H\n0.030628 0.926323 0.187110 H\n0.057301 0.201074 0.019869 H\n0.057301 0.298926 0.519869 H\n0.073677 0.687110 0.469372 H\n0.073677 0.812890 0.969372 H\n0.120001 0.176354 0.284534 H\n0.120001 0.323646 0.784534 H\n0.176354 0.284534 0.120001 H\n0.176354 0.215466 0.620001 H\n0.187110 0.030628 0.926323 H\n0.187110 0.469372 0.426323 H\n0.207326 0.282004 0.997255 H\n0.207326 0.217996 0.497255 H\n0.201074 0.019869 0.057301 H\n0.201074 0.480131 0.557301 H\n0.217996 0.497255 0.207326 H\n0.217996 0.002745 0.707326 H\n0.215466 0.620001 0.176354 H\n0.215466 0.879999 0.676354 H\n0.284534 0.120001 0.176354 H\n0.284534 0.379999 0.676354 H\n0.282004 0.997255 0.207326 H\n0.282004 0.502745 0.707326 H\n0.298926 0.519869 0.057301 H\n0.298926 0.980131 0.557301 H\n0.292674 0.782004 0.997255 H\n0.292674 0.717996 0.497255 H\n0.312890 0.530628 0.926323 H\n0.312890 0.969372 0.426323 H\n0.323646 0.784534 0.120001 H\n0.323646 0.715466 0.620001 H\n0.379999 0.676354 0.284534 H\n0.379999 0.823646 0.784534 H\n0.426323 0.187110 0.469372 H\n0.426323 0.312890 0.969372 H\n0.442699 0.798926 0.519869 H\n0.442699 0.701074 0.019869 H\n0.469372 0.426323 0.187110 H\n0.469372 0.073677 0.687110 H\n0.480131 0.557301 0.201074 H\n0.480131 0.942699 0.701074 H\n0.502745 0.707326 0.282004 H\n0.502745 0.792674 0.782004 H\n0.497255 0.207326 0.217996 H\n0.497255 0.292674 0.717996 H\n0.519869 0.057301 0.298926 H\n0.519869 0.442699 0.798926 H\n0.530628 0.926323 0.312890 H\n0.530628 0.573677 0.812890 H\n0.557301 0.201074 0.480131 H\n0.557301 0.298926 0.980131 H\n0.573677 0.687110 0.030628 H\n0.573677 0.812890 0.530628 H\n0.620001 0.176354 0.215466 H\n0.620001 0.323646 0.715466 H\n0.676354 0.215466 0.879999 H\n0.676354 0.284534 0.379999 H\n0.687110 0.030628 0.573677 H\n0.687110 0.469372 0.073677 H\n0.707326 0.217996 0.002745 H\n0.707326 0.282004 0.502745 H\n0.701074 0.480131 0.942699 H\n0.701074 0.019869 0.442699 H\n0.717996 0.002745 0.792674 H\n0.717996 0.497255 0.292674 H\n0.715466 0.620001 0.323646 H\n0.715466 0.879999 0.823646 H\n0.784534 0.120001 0.323646 H\n0.784534 0.379999 0.823646 H\n0.782004 0.997255 0.292674 H\n0.782004 0.502745 0.792674 H\n0.798926 0.980131 0.942699 H\n0.798926 0.519869 0.442699 H\n0.792674 0.717996 0.002745 H\n0.792674 0.782004 0.502745 H\n0.812890 0.969372 0.073677 H\n0.812890 0.530628 0.573677 H\n0.823646 0.715466 0.879999 H\n0.823646 0.784534 0.379999 H\n0.879999 0.676354 0.215466 H\n0.879999 0.823646 0.715466 H\n0.926323 0.187110 0.030628 H\n0.926323 0.312890 0.530628 H\n0.942699 0.798926 0.980131 H\n0.942699 0.701074 0.480131 H\n0.969372 0.073677 0.812890 H\n0.969372 0.426323 0.312890 H\n0.980131 0.942699 0.798926 H\n0.980131 0.557301 0.298926 H\n0.002745 0.707326 0.217996 H\n0.002745 0.792674 0.717996 H\n0.183634 0.683634 0.816366 S\n0.183634 0.816366 0.316366 S\n0.316366 0.183634 0.816366 S\n0.316366 0.316366 0.316366 S\n0.683634 0.683634 0.683634 S\n0.683634 0.816366 0.183634 S\n0.816366 0.183634 0.683634 S\n0.816366 0.316366 0.183634 S\n0.996157 0.992809 0.155055 O\n0.996157 0.507191 0.655055 O\n0.007191 0.655055 0.503843 O\n0.007191 0.844945 0.003843 O\n0.046910 0.144786 0.291713 O\n0.046910 0.355214 0.791713 O\n0.073958 0.826019 0.266650 O\n0.073958 0.673981 0.766650 O\n0.144786 0.291713 0.046910 O\n0.144786 0.208287 0.546910 O\n0.155055 0.996157 0.992809 O\n0.155055 0.503843 0.492809 O\n0.173981 0.766650 0.426042 O\n0.173981 0.733350 0.926042 O\n0.208287 0.546910 0.144786 O\n0.208287 0.953090 0.644786 O\n0.233350 0.573958 0.826019 O\n0.233350 0.926042 0.326019 O\n0.245837 0.245837 0.245837 O\n0.245837 0.254163 0.745837 O\n0.254163 0.745837 0.245837 O\n0.254163 0.754163 0.745837 O\n0.266650 0.073958 0.826019 O\n0.266650 0.426042 0.326019 O\n0.291713 0.046910 0.144786 O\n0.291713 0.453090 0.644786 O\n0.326019 0.266650 0.426042 O\n0.326019 0.233350 0.926042 O\n0.344945 0.496157 0.992809 O\n0.344945 0.003843 0.492809 O\n0.355214 0.708287 0.546910 O\n0.355214 0.791713 0.046910 O\n0.426042 0.326019 0.266650 O\n0.426042 0.173981 0.766650 O\n0.453090 0.644786 0.291713 O\n0.453090 0.855214 0.791713 O\n0.492809 0.155055 0.503843 O\n0.492809 0.344945 0.003843 O\n0.503843 0.492809 0.155055 O\n0.503843 0.007191 0.655055 O\n0.496157 0.992809 0.344945 O\n0.496157 0.507191 0.844945 O\n0.507191 0.655055 0.996157 O\n0.507191 0.844945 0.496157 O\n0.546910 0.144786 0.208287 O\n0.546910 0.355214 0.708287 O\n0.573958 0.826019 0.233350 O\n0.573958 0.673981 0.733350 O\n0.644786 0.208287 0.953090 O\n0.644786 0.291713 0.453090 O\n0.655055 0.996157 0.507191 O\n0.655055 0.503843 0.007191 O\n0.673981 0.733350 0.573958 O\n0.673981 0.766650 0.073958 O\n0.708287 0.953090 0.855214 O\n0.708287 0.546910 0.355214 O\n0.733350 0.573958 0.673981 O\n0.733350 0.926042 0.173981 O\n0.745837 0.245837 0.254163 O\n0.745837 0.254163 0.754163 O\n0.754163 0.745837 0.254163 O\n0.754163 0.754163 0.754163 O\n0.766650 0.073958 0.673981 O\n0.766650 0.426042 0.173981 O\n0.791713 0.046910 0.355214 O\n0.791713 0.453090 0.855214 O\n0.826019 0.233350 0.573958 O\n0.826019 0.266650 0.073958 O\n0.844945 0.496157 0.507191 O\n0.844945 0.003843 0.007191 O\n0.855214 0.708287 0.953090 O\n0.855214 0.791713 0.453090 O\n0.926042 0.173981 0.733350 O\n0.926042 0.326019 0.233350 O\n0.953090 0.644786 0.208287 O\n0.953090 0.855214 0.708287 O\n0.992809 0.155055 0.996157 O\n0.992809 0.344945 0.496157 O\n0.003843 0.007191 0.844945 O\n0.003843 0.492809 0.344945 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-Cs-H-O-S",
"density": 2.1187044402521082,
"density_atomic": 0.10204805401675118,
"volume": 1881.4665487740042,
"volume_molar": 5.901279370806488,
"formula_full": "Cs4 Co4 H96 S8 O80",
"formula_reduced": "CsCoH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1054.45479605,
"energy_per_atom": -5.491952062760416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -992.94279605,
"band_gap": 2.1475,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9835633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.281000Z",
"spacegroup": 205
},
{
"id": "mp-707209",
"created_at": "2022-09-04T14:44:17.378774Z",
"structure_string": "Cs4 H96 Rh4 S8 O80\n1.0\n12.438593 0.000000 0.000000\n0.000000 12.438593 0.000000\n0.000000 0.000000 12.438593\nCs H Rh S O\n4 96 4 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.208110 0.621414 0.176060 H\n0.791890 0.121414 0.323940 H\n0.291890 0.378586 0.676060 H\n0.708110 0.878586 0.823940 H\n0.176060 0.208110 0.621414 H\n0.323940 0.791890 0.121414 H\n0.676060 0.291890 0.378586 H\n0.823940 0.708110 0.878586 H\n0.621414 0.176060 0.208110 H\n0.121414 0.323940 0.791890 H\n0.378586 0.676060 0.291890 H\n0.878586 0.823940 0.708110 H\n0.791890 0.378586 0.823940 H\n0.208110 0.878586 0.676060 H\n0.708110 0.621414 0.323940 H\n0.291890 0.121414 0.176060 H\n0.823940 0.791890 0.378586 H\n0.676060 0.208110 0.878586 H\n0.323940 0.708110 0.621414 H\n0.176060 0.291890 0.121414 H\n0.378586 0.823940 0.791890 H\n0.878586 0.676060 0.208110 H\n0.621414 0.323940 0.708110 H\n0.121414 0.176060 0.291890 H\n0.231174 0.503795 0.213739 H\n0.768826 0.003795 0.286261 H\n0.268826 0.496205 0.713739 H\n0.731174 0.996205 0.786261 H\n0.213739 0.231174 0.503795 H\n0.286261 0.768826 0.003795 H\n0.713739 0.268826 0.496205 H\n0.786261 0.731174 0.996205 H\n0.503795 0.213739 0.231174 H\n0.003795 0.286261 0.768826 H\n0.496205 0.713739 0.268826 H\n0.996205 0.786261 0.731174 H\n0.768826 0.496205 0.786261 H\n0.231174 0.996205 0.713739 H\n0.731174 0.503795 0.286261 H\n0.268826 0.003795 0.213739 H\n0.786261 0.768826 0.496205 H\n0.713739 0.231174 0.996205 H\n0.286261 0.731174 0.503795 H\n0.213739 0.268826 0.003795 H\n0.496205 0.786261 0.768826 H\n0.996205 0.713739 0.231174 H\n0.503795 0.286261 0.731174 H\n0.003795 0.213739 0.268826 H\n0.574786 0.695704 0.026760 H\n0.425214 0.195704 0.473240 H\n0.925214 0.304296 0.526760 H\n0.074786 0.804296 0.973240 H\n0.026760 0.574786 0.695704 H\n0.473240 0.425214 0.195704 H\n0.526760 0.925214 0.304296 H\n0.973240 0.074786 0.804296 H\n0.695704 0.026760 0.574786 H\n0.195704 0.473240 0.425214 H\n0.304296 0.526760 0.925214 H\n0.804296 0.973240 0.074786 H\n0.425214 0.304296 0.973240 H\n0.574786 0.804296 0.526760 H\n0.074786 0.695704 0.473240 H\n0.925214 0.195704 0.026760 H\n0.973240 0.425214 0.304296 H\n0.526760 0.574786 0.804296 H\n0.473240 0.074786 0.695704 H\n0.026760 0.925214 0.195704 H\n0.304296 0.973240 0.425214 H\n0.804296 0.526760 0.574786 H\n0.695704 0.473240 0.074786 H\n0.195704 0.026760 0.925214 H\n0.443779 0.708381 0.023293 H\n0.556221 0.208381 0.476707 H\n0.056221 0.291619 0.523293 H\n0.943779 0.791619 0.976707 H\n0.023293 0.443779 0.708381 H\n0.476707 0.556221 0.208381 H\n0.523293 0.056221 0.291619 H\n0.976707 0.943779 0.791619 H\n0.708381 0.023293 0.443779 H\n0.208381 0.476707 0.556221 H\n0.291619 0.523293 0.056221 H\n0.791619 0.976707 0.943779 H\n0.556221 0.291619 0.976707 H\n0.443779 0.791619 0.523293 H\n0.943779 0.708381 0.476707 H\n0.056221 0.208381 0.023293 H\n0.976707 0.556221 0.291619 H\n0.523293 0.443779 0.791619 H\n0.476707 0.943779 0.708381 H\n0.023293 0.056221 0.208381 H\n0.291619 0.976707 0.556221 H\n0.791619 0.523293 0.443779 H\n0.708381 0.476707 0.943779 H\n0.208381 0.023293 0.056221 H\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.181559 0.818441 0.318441 S\n0.818441 0.318441 0.181559 S\n0.318441 0.181559 0.818441 S\n0.681559 0.681559 0.681559 S\n0.818441 0.181559 0.681559 S\n0.181559 0.681559 0.818441 S\n0.681559 0.818441 0.181559 S\n0.318441 0.318441 0.318441 S\n0.250808 0.749192 0.249192 O\n0.749192 0.249192 0.250808 O\n0.249192 0.250808 0.749192 O\n0.750808 0.750808 0.750808 O\n0.749192 0.250808 0.750808 O\n0.250808 0.750808 0.749192 O\n0.750808 0.749192 0.250808 O\n0.249192 0.249192 0.249192 O\n0.069897 0.822978 0.274156 O\n0.930103 0.322978 0.225844 O\n0.430103 0.177022 0.774156 O\n0.569897 0.677022 0.725844 O\n0.274156 0.069897 0.822978 O\n0.225844 0.930103 0.322978 O\n0.774156 0.430103 0.177022 O\n0.725844 0.569897 0.677022 O\n0.822978 0.274156 0.069897 O\n0.322978 0.225844 0.930103 O\n0.177022 0.774156 0.430103 O\n0.677022 0.725844 0.569897 O\n0.930103 0.177022 0.725844 O\n0.069897 0.677022 0.774156 O\n0.569897 0.822978 0.225844 O\n0.430103 0.322978 0.274156 O\n0.725844 0.930103 0.177022 O\n0.774156 0.069897 0.677022 O\n0.225844 0.569897 0.822978 O\n0.274156 0.430103 0.322978 O\n0.177022 0.725844 0.930103 O\n0.677022 0.774156 0.069897 O\n0.822978 0.225844 0.569897 O\n0.322978 0.274156 0.430103 O\n0.210848 0.546989 0.149448 O\n0.789152 0.046989 0.350552 O\n0.289152 0.453011 0.649448 O\n0.710848 0.953011 0.850552 O\n0.149448 0.210848 0.546989 O\n0.350552 0.789152 0.046989 O\n0.649448 0.289152 0.453011 O\n0.850552 0.710848 0.953011 O\n0.546989 0.149448 0.210848 O\n0.046989 0.350552 0.789152 O\n0.453011 0.649448 0.289152 O\n0.953011 0.850552 0.710848 O\n0.789152 0.453011 0.850552 O\n0.210848 0.953011 0.649448 O\n0.710848 0.546989 0.350552 O\n0.289152 0.046989 0.149448 O\n0.850552 0.789152 0.453011 O\n0.649448 0.210848 0.953011 O\n0.350552 0.710848 0.546989 O\n0.149448 0.289152 0.046989 O\n0.453011 0.850552 0.789152 O\n0.953011 0.649448 0.210848 O\n0.546989 0.350552 0.710848 O\n0.046989 0.149448 0.289152 O\n0.507776 0.664731 0.994560 O\n0.492224 0.164731 0.505440 O\n0.992224 0.335269 0.494560 O\n0.007776 0.835269 0.005440 O\n0.994560 0.507776 0.664731 O\n0.505440 0.492224 0.164731 O\n0.494560 0.992224 0.335269 O\n0.005440 0.007776 0.835269 O\n0.664731 0.994560 0.507776 O\n0.164731 0.505440 0.492224 O\n0.335269 0.494560 0.992224 O\n0.835269 0.005440 0.007776 O\n0.492224 0.335269 0.005440 O\n0.507776 0.835269 0.494560 O\n0.007776 0.664731 0.505440 O\n0.992224 0.164731 0.994560 O\n0.005440 0.492224 0.335269 O\n0.494560 0.507776 0.835269 O\n0.505440 0.007776 0.664731 O\n0.994560 0.992224 0.164731 O\n0.335269 0.005440 0.492224 O\n0.835269 0.494560 0.507776 O\n0.664731 0.505440 0.007776 O\n0.164731 0.994560 0.992224 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"H",
"Rh",
"S",
"O"
],
"chemical_system": "Cs-H-O-Rh-S",
"density": 2.223114191808381,
"density_atomic": 0.09976712467232024,
"volume": 1924.481642932115,
"volume_molar": 6.0361975748819034,
"formula_full": "Cs4 H96 Rh4 S8 O80",
"formula_reduced": "CsH24Rh(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1059.29769458,
"energy_per_atom": -5.517175492604167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.33769458,
"band_gap": 2.8625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.408000Z",
"spacegroup": 205
},
{
"id": "mp-683883",
"created_at": "2022-09-04T14:40:38.836327Z",
"structure_string": "Al32 P32 O128\n1.0\n14.189724 0.000000 0.000000\n0.000000 15.363851 0.000000\n0.000000 0.000000 17.651337\nAl P O\n32 32 128\ndirect\n0.077955 0.599441 0.426535 Al\n0.422045 0.099441 0.426535 Al\n0.077955 0.900559 0.926535 Al\n0.214285 0.339636 0.539475 Al\n0.922045 0.400559 0.573465 Al\n0.554613 0.097528 0.934078 Al\n0.785715 0.839636 0.960525 Al\n0.577955 0.900559 0.573465 Al\n0.785715 0.660364 0.460525 Al\n0.445387 0.902472 0.065922 Al\n0.922045 0.099441 0.073465 Al\n0.285715 0.660364 0.039475 Al\n0.054613 0.402472 0.065922 Al\n0.555365 0.226732 0.159904 Al\n0.944635 0.773268 0.659904 Al\n0.944635 0.726732 0.159904 Al\n0.214285 0.160364 0.039475 Al\n0.444635 0.773268 0.840096 Al\n0.445387 0.597528 0.565922 Al\n0.444635 0.726732 0.340096 Al\n0.714285 0.160364 0.460525 Al\n0.577955 0.599441 0.073465 Al\n0.554613 0.402472 0.434078 Al\n0.945387 0.902472 0.434078 Al\n0.055365 0.273268 0.840096 Al\n0.555365 0.273268 0.659904 Al\n0.945387 0.597528 0.934078 Al\n0.055365 0.226732 0.340096 Al\n0.422045 0.400559 0.926535 Al\n0.714285 0.339636 0.960525 Al\n0.054613 0.097528 0.565922 Al\n0.285715 0.839636 0.539475 Al\n0.059907 0.226714 0.157802 P\n0.059907 0.273286 0.657802 P\n0.080445 0.900396 0.575802 P\n0.919555 0.099604 0.424198 P\n0.919555 0.400396 0.924198 P\n0.947405 0.596337 0.571272 P\n0.052595 0.403663 0.428728 P\n0.440093 0.726714 0.157802 P\n0.552595 0.096337 0.571272 P\n0.559907 0.226714 0.342198 P\n0.052595 0.096337 0.928728 P\n0.215263 0.338707 0.955826 P\n0.580445 0.599604 0.424198 P\n0.715263 0.338707 0.544174 P\n0.715263 0.161293 0.044174 P\n0.784737 0.661293 0.044174 P\n0.284737 0.838707 0.955826 P\n0.447405 0.596337 0.928728 P\n0.080445 0.599604 0.075802 P\n0.447405 0.903663 0.428728 P\n0.284737 0.661293 0.455826 P\n0.947405 0.903663 0.071272 P\n0.215263 0.161293 0.455826 P\n0.940093 0.773286 0.842198 P\n0.552595 0.403663 0.071272 P\n0.580445 0.900396 0.924198 P\n0.784737 0.838707 0.544174 P\n0.419555 0.099604 0.075802 P\n0.440093 0.773286 0.657802 P\n0.559907 0.273286 0.842198 P\n0.419555 0.400396 0.575802 P\n0.940093 0.726714 0.342198 P\n0.950839 0.008513 0.396626 O\n0.470199 0.177711 0.366258 O\n0.146243 0.102293 0.973489 O\n0.646243 0.397707 0.026511 O\n0.346732 0.684420 0.387623 O\n0.454419 0.995328 0.393904 O\n0.549161 0.991487 0.896626 O\n0.045581 0.004672 0.893904 O\n0.646625 0.313100 0.881218 O\n0.031688 0.613541 0.518053 O\n0.031688 0.886459 0.018053 O\n0.841044 0.893930 0.487170 O\n0.470199 0.322289 0.866258 O\n0.299581 0.391383 0.927063 O\n0.073618 0.218612 0.243174 O\n0.346732 0.815580 0.887623 O\n0.549070 0.337118 0.135550 O\n0.049328 0.176283 0.637094 O\n0.549328 0.176283 0.862906 O\n0.950672 0.676283 0.862906 O\n0.153268 0.315580 0.887623 O\n0.353757 0.602293 0.973489 O\n0.450930 0.837118 0.364450 O\n0.950930 0.662882 0.635550 O\n0.538985 0.618241 0.503315 O\n0.653268 0.184420 0.112377 O\n0.549161 0.508513 0.396626 O\n0.961015 0.381759 0.003315 O\n0.747294 0.756170 0.504637 O\n0.538985 0.881759 0.003315 O\n0.968312 0.386459 0.481947 O\n0.450672 0.676283 0.637094 O\n0.700419 0.608617 0.072937 O\n0.158956 0.393930 0.012830 O\n0.426382 0.781388 0.743174 O\n0.049070 0.337118 0.364450 O\n0.341044 0.606070 0.512830 O\n0.461015 0.118241 0.996685 O\n0.799581 0.108617 0.072937 O\n0.453008 0.331081 0.632856 O\n0.073618 0.281388 0.743174 O\n0.954419 0.504672 0.606096 O\n0.200419 0.891383 0.927063 O\n0.970199 0.177711 0.133742 O\n0.953008 0.331081 0.867144 O\n0.247294 0.756170 0.995363 O\n0.653268 0.315580 0.612377 O\n0.954419 0.995328 0.106096 O\n0.950672 0.823717 0.362906 O\n0.450839 0.491487 0.603374 O\n0.752706 0.256170 0.504637 O\n0.200419 0.608617 0.427063 O\n0.450672 0.823717 0.137094 O\n0.188430 0.601101 0.069941 O\n0.752706 0.243830 0.004637 O\n0.045581 0.495328 0.393904 O\n0.841044 0.606070 0.987170 O\n0.953008 0.168919 0.367144 O\n0.700419 0.891383 0.572937 O\n0.252706 0.243830 0.495363 O\n0.573618 0.281388 0.756826 O\n0.046992 0.668919 0.132856 O\n0.153268 0.184420 0.387623 O\n0.049328 0.323717 0.137094 O\n0.029801 0.677711 0.366258 O\n0.573618 0.218612 0.256826 O\n0.146243 0.397707 0.473489 O\n0.646243 0.102293 0.526511 O\n0.454419 0.504672 0.893904 O\n0.453008 0.168919 0.132856 O\n0.049161 0.991487 0.603374 O\n0.252706 0.256170 0.995363 O\n0.426382 0.718612 0.243174 O\n0.688430 0.898899 0.930059 O\n0.811570 0.101101 0.430059 O\n0.529801 0.677711 0.133742 O\n0.450839 0.008513 0.103374 O\n0.158956 0.106070 0.512830 O\n0.546992 0.831081 0.867144 O\n0.853375 0.813100 0.881218 O\n0.646625 0.186900 0.381218 O\n0.146625 0.313100 0.618782 O\n0.658956 0.106070 0.987170 O\n0.950930 0.837118 0.135550 O\n0.049161 0.508513 0.103374 O\n0.468312 0.386459 0.018053 O\n0.961015 0.118241 0.503315 O\n0.926382 0.781388 0.756826 O\n0.311570 0.398899 0.569941 O\n0.468312 0.113541 0.518053 O\n0.531688 0.613541 0.981947 O\n0.545581 0.004672 0.606096 O\n0.549328 0.323717 0.362906 O\n0.853757 0.897707 0.026511 O\n0.311570 0.101101 0.069941 O\n0.747294 0.743830 0.004637 O\n0.549070 0.162882 0.635550 O\n0.038985 0.881759 0.496685 O\n0.038985 0.618241 0.996685 O\n0.658956 0.393930 0.487170 O\n0.146625 0.186900 0.118782 O\n0.299581 0.108617 0.427063 O\n0.529801 0.822289 0.633742 O\n0.853375 0.686900 0.381218 O\n0.188430 0.898899 0.569941 O\n0.799581 0.391383 0.572937 O\n0.341044 0.893930 0.012830 O\n0.353375 0.686900 0.118782 O\n0.531688 0.886459 0.481947 O\n0.846732 0.815580 0.612377 O\n0.545581 0.495328 0.106096 O\n0.688430 0.601101 0.430059 O\n0.811570 0.398899 0.930059 O\n0.450930 0.662882 0.864450 O\n0.046992 0.831081 0.632856 O\n0.461015 0.381759 0.496685 O\n0.950839 0.491487 0.896626 O\n0.853757 0.602293 0.526511 O\n0.353375 0.813100 0.618782 O\n0.926382 0.718612 0.256826 O\n0.353757 0.897707 0.473489 O\n0.029801 0.822289 0.866258 O\n0.546992 0.668919 0.367144 O\n0.247294 0.743830 0.495363 O\n0.846732 0.684420 0.112377 O\n0.970199 0.322289 0.633742 O\n0.049070 0.162882 0.864450 O\n0.968312 0.113541 0.981947 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.6839902341061168,
"density_atomic": 0.04989414527344329,
"volume": 3848.1468907373815,
"volume_molar": 12.069834500612943,
"formula_full": "Al32 P32 O128",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1522.20779133,
"energy_per_atom": -7.92816557984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1434.27179133,
"band_gap": 5.5534,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.603000Z",
"spacegroup": 61
},
{
"id": "mp-1204829",
"created_at": "2022-09-04T14:39:39.607768Z",
"structure_string": "Cr16 Xe16 F160\n1.0\n0.000000 -8.669619 -0.000000\n-19.052613 0.000000 0.000000\n0.000000 0.000000 -18.998539\nCr Xe F\n16 16 160\ndirect\n0.050205 0.165093 0.167168 Cr\n0.449795 0.665093 0.832832 Cr\n0.550205 0.834907 0.332832 Cr\n0.949795 0.334907 0.667168 Cr\n0.949795 0.834907 0.832832 Cr\n0.550205 0.334907 0.167168 Cr\n0.449795 0.165093 0.667168 Cr\n0.050205 0.665093 0.332832 Cr\n0.177974 0.328274 0.069900 Cr\n0.322026 0.828274 0.930100 Cr\n0.677974 0.671726 0.430100 Cr\n0.822026 0.171726 0.569900 Cr\n0.822026 0.671726 0.930100 Cr\n0.677974 0.171726 0.069900 Cr\n0.322026 0.328274 0.569900 Cr\n0.177974 0.828274 0.430100 Cr\n0.731945 0.100431 0.274015 Xe\n0.768055 0.600431 0.725985 Xe\n0.231945 0.899569 0.225985 Xe\n0.268055 0.399569 0.774015 Xe\n0.268055 0.899569 0.725985 Xe\n0.231945 0.399569 0.274015 Xe\n0.768055 0.100431 0.774015 Xe\n0.731945 0.600431 0.225985 Xe\n0.749388 0.376694 0.967427 Xe\n0.750612 0.876694 0.032573 Xe\n0.249388 0.623306 0.532573 Xe\n0.250612 0.123306 0.467427 Xe\n0.250612 0.623306 0.032573 Xe\n0.249388 0.123306 0.967427 Xe\n0.750612 0.376694 0.467427 Xe\n0.749388 0.876694 0.532573 Xe\n0.650167 0.057531 0.361386 F\n0.849833 0.557531 0.638614 F\n0.150167 0.942469 0.138614 F\n0.349833 0.442469 0.861386 F\n0.349833 0.942469 0.638614 F\n0.150167 0.442469 0.361386 F\n0.849833 0.057531 0.861386 F\n0.650167 0.557531 0.138614 F\n0.701317 0.187529 0.330591 F\n0.798683 0.687529 0.669409 F\n0.201317 0.812471 0.169409 F\n0.298683 0.312471 0.830591 F\n0.298683 0.812471 0.669409 F\n0.201317 0.312471 0.330591 F\n0.798683 0.187529 0.830591 F\n0.701317 0.687529 0.169409 F\n0.505451 0.106956 0.256976 F\n0.994549 0.606956 0.743024 F\n0.005451 0.893044 0.243024 F\n0.494549 0.393044 0.756976 F\n0.494549 0.893044 0.743024 F\n0.005451 0.393044 0.256976 F\n0.994549 0.106956 0.756976 F\n0.505451 0.606956 0.243024 F\n0.726114 0.000396 0.245395 F\n0.773886 0.500396 0.754605 F\n0.226114 0.999604 0.254605 F\n0.273886 0.499604 0.745395 F\n0.273886 0.999604 0.754605 F\n0.226114 0.499604 0.245395 F\n0.773886 0.000396 0.745395 F\n0.726114 0.500396 0.254605 F\n0.923584 0.085028 0.328872 F\n0.576416 0.585028 0.671128 F\n0.423584 0.914972 0.171128 F\n0.076416 0.414972 0.828872 F\n0.076416 0.914972 0.671128 F\n0.423584 0.414972 0.328872 F\n0.576416 0.085028 0.828872 F\n0.923584 0.585028 0.171128 F\n0.738458 0.427865 0.877270 F\n0.761542 0.927865 0.122730 F\n0.238458 0.572135 0.622730 F\n0.261542 0.072135 0.377270 F\n0.261542 0.572135 0.122730 F\n0.238458 0.072135 0.877270 F\n0.761542 0.427865 0.377270 F\n0.738458 0.927865 0.622730 F\n0.592031 0.448647 0.990209 F\n0.907969 0.948647 0.009791 F\n0.092031 0.551353 0.509791 F\n0.407969 0.051353 0.490209 F\n0.407969 0.551353 0.009791 F\n0.092031 0.051353 0.990209 F\n0.907969 0.448647 0.490209 F\n0.592031 0.948647 0.509791 F\n0.902105 0.452363 0.983147 F\n0.597895 0.952363 0.016853 F\n0.402105 0.547637 0.516853 F\n0.097895 0.047637 0.483147 F\n0.097895 0.547637 0.016853 F\n0.402105 0.047637 0.983147 F\n0.597895 0.452363 0.483147 F\n0.902105 0.952363 0.516853 F\n0.891902 0.319572 0.909245 F\n0.608098 0.819572 0.090755 F\n0.391902 0.680428 0.590755 F\n0.108098 0.180428 0.409245 F\n0.108098 0.680428 0.090755 F\n0.391902 0.180428 0.909245 F\n0.608098 0.319572 0.409245 F\n0.891902 0.819572 0.590755 F\n0.576228 0.326525 0.921094 F\n0.923772 0.826525 0.078906 F\n0.076228 0.673475 0.578906 F\n0.423772 0.173475 0.421094 F\n0.423772 0.673475 0.078906 F\n0.076228 0.173475 0.921094 F\n0.923772 0.326525 0.421094 F\n0.576228 0.826525 0.578906 F\n0.192474 0.156032 0.232265 F\n0.307526 0.656032 0.767735 F\n0.692474 0.843968 0.267735 F\n0.807526 0.343968 0.732265 F\n0.807526 0.843968 0.767735 F\n0.692474 0.343968 0.232265 F\n0.307526 0.156032 0.732265 F\n0.192474 0.656032 0.267735 F\n0.955911 0.079212 0.190203 F\n0.544089 0.579212 0.809797 F\n0.455911 0.920788 0.309797 F\n0.044089 0.420788 0.690203 F\n0.044089 0.920788 0.809797 F\n0.455911 0.420788 0.190203 F\n0.544089 0.079212 0.690203 F\n0.955911 0.579212 0.309797 F\n0.907164 0.202277 0.228309 F\n0.592836 0.702277 0.771691 F\n0.407164 0.797723 0.271691 F\n0.092836 0.297723 0.728309 F\n0.092836 0.797723 0.771691 F\n0.407164 0.297723 0.228309 F\n0.592836 0.202277 0.728309 F\n0.907164 0.702277 0.271691 F\n0.131004 0.258909 0.144552 F\n0.368996 0.758909 0.855448 F\n0.631004 0.741091 0.355448 F\n0.868996 0.241091 0.644552 F\n0.868996 0.741091 0.855448 F\n0.631004 0.241091 0.144552 F\n0.368996 0.258909 0.644552 F\n0.131004 0.758909 0.355448 F\n0.170615 0.124984 0.097486 F\n0.329385 0.624984 0.902514 F\n0.670615 0.875016 0.402514 F\n0.829385 0.375016 0.597486 F\n0.829385 0.875016 0.902514 F\n0.670615 0.375016 0.097486 F\n0.329385 0.124984 0.597486 F\n0.170615 0.624984 0.402514 F\n0.227156 0.391166 0.005993 F\n0.272844 0.891166 0.994007 F\n0.727156 0.608834 0.494007 F\n0.772844 0.108834 0.505993 F\n0.772844 0.608834 0.994007 F\n0.727156 0.108834 0.005993 F\n0.272844 0.391166 0.505993 F\n0.227156 0.891166 0.494007 F\n0.967313 0.334474 0.048488 F\n0.532687 0.834474 0.951512 F\n0.467313 0.665526 0.451512 F\n0.032687 0.165526 0.548488 F\n0.032687 0.665526 0.951512 F\n0.467313 0.165526 0.048488 F\n0.532687 0.334474 0.548488 F\n0.967313 0.834474 0.451512 F\n0.204633 0.252069 0.013007 F\n0.295367 0.752069 0.986993 F\n0.704633 0.747931 0.486993 F\n0.795367 0.247931 0.513007 F\n0.795367 0.747931 0.986993 F\n0.704633 0.247931 0.013007 F\n0.295367 0.252069 0.513007 F\n0.204633 0.752069 0.486993 F\n0.398474 0.320065 0.094074 F\n0.101526 0.820065 0.905926 F\n0.898474 0.679935 0.405926 F\n0.601526 0.179935 0.594074 F\n0.601526 0.679935 0.905926 F\n0.898474 0.179935 0.094074 F\n0.101526 0.320065 0.594074 F\n0.398474 0.820065 0.405926 F\n0.159727 0.392158 0.142321 F\n0.340273 0.892158 0.857679 F\n0.659727 0.607842 0.357679 F\n0.840273 0.107842 0.642321 F\n0.840273 0.607842 0.857679 F\n0.659727 0.107842 0.142321 F\n0.340273 0.392158 0.642321 F\n0.159727 0.892158 0.357679 F\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Cr",
"Xe",
"F"
],
"chemical_system": "Cr-F-Xe",
"density": 3.160247147170878,
"density_atomic": 0.06118239390418808,
"volume": 3138.157691257928,
"volume_molar": 9.842930908245764,
"formula_full": "Cr16 Xe16 F160",
"formula_reduced": "CrXeF10",
"formula_anonymous": "ABC10",
"energy": -755.35957016,
"energy_per_atom": -3.9341644279166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -649.45557016,
"band_gap": 1.5185,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0007599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.385000Z",
"spacegroup": 61
},
{
"id": "mp-31003",
"created_at": "2022-09-04T14:48:05.651106Z",
"structure_string": "B80 H104 I8\n1.0\n12.319264 0.000000 0.000000\n0.000000 14.390284 0.000000\n0.000000 7.055598 12.643544\nB H I\n80 104 8\ndirect\n0.771495 0.664760 0.830955 B\n0.271495 0.835240 0.669045 B\n0.228505 0.335240 0.169045 B\n0.728505 0.164760 0.330955 B\n0.800220 0.609886 0.746863 B\n0.300220 0.890114 0.753137 B\n0.199780 0.390114 0.253137 B\n0.699780 0.109886 0.246863 B\n0.697292 0.660516 0.648078 B\n0.197292 0.839484 0.851922 B\n0.302708 0.339484 0.351922 B\n0.802708 0.160516 0.148078 B\n0.671654 0.815190 0.579141 B\n0.171654 0.684810 0.920859 B\n0.328346 0.184810 0.420859 B\n0.828346 0.315190 0.079141 B\n0.752470 0.889115 0.622679 B\n0.252470 0.610885 0.877321 B\n0.247530 0.110885 0.377321 B\n0.747530 0.389115 0.122679 B\n0.744167 0.818192 0.763011 B\n0.244167 0.681808 0.736989 B\n0.255833 0.181808 0.236989 B\n0.755833 0.318192 0.263011 B\n0.667687 0.609054 0.785485 B\n0.167687 0.890946 0.714515 B\n0.332313 0.390946 0.214515 B\n0.832313 0.109054 0.285485 B\n0.595377 0.720168 0.685616 B\n0.095377 0.779832 0.814384 B\n0.404623 0.279832 0.314384 B\n0.904623 0.220168 0.185616 B\n0.627195 0.843565 0.680327 B\n0.127195 0.656435 0.819673 B\n0.372805 0.156435 0.319673 B\n0.872805 0.343565 0.180327 B\n0.641403 0.722068 0.800572 B\n0.141403 0.777932 0.699428 B\n0.358597 0.277932 0.199428 B\n0.858597 0.222068 0.300572 B\n0.853948 0.831548 0.166953 B\n0.353948 0.668452 0.333047 B\n0.146052 0.168452 0.833047 B\n0.646052 0.331548 0.666953 B\n0.830247 0.752420 0.105351 B\n0.330247 0.747580 0.394649 B\n0.169753 0.247580 0.894649 B\n0.669753 0.252420 0.605351 B\n0.931462 0.651453 0.157255 B\n0.431462 0.848547 0.342745 B\n0.068538 0.348547 0.842745 B\n0.568538 0.151453 0.657255 B\n0.947787 0.575540 0.312305 B\n0.447787 0.924460 0.187695 B\n0.052213 0.424460 0.687695 B\n0.552213 0.075540 0.812305 B\n0.862074 0.615612 0.385650 B\n0.362074 0.884388 0.114350 B\n0.137926 0.384388 0.614350 B\n0.637926 0.115612 0.885650 B\n0.872813 0.756774 0.321438 B\n0.372813 0.743226 0.178562 B\n0.127187 0.243226 0.678562 B\n0.627187 0.256774 0.821438 B\n0.962000 0.788089 0.113812 B\n0.462000 0.711911 0.386188 B\n0.038000 0.211911 0.886188 B\n0.538000 0.288089 0.613812 B\n0.028509 0.683325 0.225600 B\n0.528509 0.816675 0.274400 B\n0.971491 0.316675 0.774400 B\n0.471491 0.183325 0.725600 B\n0.989148 0.672275 0.349048 B\n0.489148 0.827725 0.150952 B\n0.010852 0.327725 0.650952 B\n0.510852 0.172275 0.849048 B\n0.980548 0.796670 0.230857 B\n0.480548 0.703330 0.269143 B\n0.019452 0.203330 0.769143 B\n0.519452 0.296670 0.730857 B\n0.854775 0.678697 0.767160 H\n0.354775 0.821303 0.732840 H\n0.145225 0.321303 0.232840 H\n0.645225 0.178697 0.267160 H\n0.803982 0.675338 0.641856 H\n0.303982 0.824662 0.858144 H\n0.196018 0.324662 0.358144 H\n0.696018 0.175338 0.141856 H\n0.777600 0.834794 0.572034 H\n0.277600 0.665206 0.927966 H\n0.222400 0.165206 0.427966 H\n0.722400 0.334794 0.072034 H\n0.827384 0.837273 0.698171 H\n0.327384 0.662727 0.801829 H\n0.172616 0.162727 0.301829 H\n0.672616 0.337273 0.198171 H\n0.810097 0.625694 0.917245 H\n0.310097 0.874306 0.582755 H\n0.189903 0.374306 0.082755 H\n0.689903 0.125694 0.417245 H\n0.859999 0.537861 0.765806 H\n0.359999 0.962139 0.734194 H\n0.140001 0.462139 0.234194 H\n0.640001 0.037861 0.265806 H\n0.679126 0.617432 0.597285 H\n0.179126 0.882568 0.902715 H\n0.320874 0.382568 0.402715 H\n0.820874 0.117432 0.097285 H\n0.640524 0.857149 0.489950 H\n0.140524 0.642851 0.010050 H\n0.359476 0.142851 0.510050 H\n0.859476 0.357149 0.989950 H\n0.785472 0.977324 0.569933 H\n0.285472 0.522676 0.930067 H\n0.214528 0.022676 0.430067 H\n0.714528 0.477324 0.069933 H\n0.766638 0.861047 0.813221 H\n0.266638 0.638953 0.686779 H\n0.233362 0.138953 0.186779 H\n0.733362 0.361047 0.313221 H\n0.621596 0.527408 0.839804 H\n0.121596 0.972592 0.660196 H\n0.378404 0.472592 0.160196 H\n0.878404 0.027408 0.339804 H\n0.505067 0.706553 0.664561 H\n0.005067 0.793447 0.835439 H\n0.494933 0.293447 0.335439 H\n0.847342 0.804436 0.366206 H\n0.994933 0.206553 0.164561 H\n0.056773 0.595459 0.829667 H\n0.443227 0.095459 0.329667 H\n0.943227 0.404541 0.170333 H\n0.771163 0.769141 0.173853 H\n0.271163 0.730859 0.326147 H\n0.228837 0.230859 0.826147 H\n0.728837 0.269141 0.673853 H\n0.824194 0.646084 0.166087 H\n0.324194 0.853916 0.333913 H\n0.175806 0.353916 0.833913 H\n0.675806 0.146084 0.666087 H\n0.840771 0.570406 0.325486 H\n0.340771 0.929594 0.174514 H\n0.159229 0.429594 0.674514 H\n0.659229 0.070406 0.825486 H\n0.789245 0.693702 0.333552 H\n0.289245 0.806298 0.166448 H\n0.210755 0.306298 0.666448 H\n0.710755 0.193702 0.833552 H\n0.816592 0.918819 0.129288 H\n0.316592 0.581181 0.370712 H\n0.183408 0.081181 0.870712 H\n0.683408 0.418819 0.629288 H\n0.774694 0.775401 0.030005 H\n0.274694 0.724599 0.469995 H\n0.225306 0.224599 0.969995 H\n0.725306 0.275401 0.530005 H\n0.953482 0.603728 0.111788 H\n0.453482 0.896272 0.388212 H\n0.046518 0.396272 0.888212 H\n0.546518 0.103728 0.611788 H\n0.976545 0.485106 0.352014 H\n0.476545 0.014894 0.147986 H\n0.023455 0.514894 0.647986 H\n0.523455 0.985106 0.852014 H\n0.825093 0.558973 0.470969 H\n0.325093 0.941027 0.029031 H\n0.174907 0.441027 0.529031 H\n0.674907 0.058973 0.970969 H\n0.444115 0.158014 0.914265 H\n0.944115 0.341986 0.585735 H\n0.555885 0.841986 0.085735 H\n0.055885 0.658014 0.414265 H\n0.380024 0.161838 0.715837 H\n0.880024 0.338162 0.784163 H\n0.619976 0.838162 0.284163 H\n0.119976 0.661838 0.215837 H\n0.487917 0.344948 0.536131 H\n0.987917 0.155052 0.963869 H\n0.512083 0.655052 0.463869 H\n0.012083 0.844948 0.036131 H\n0.652658 0.304436 0.866206 H\n0.152658 0.195564 0.633794 H\n0.347342 0.695564 0.133794 H\n0.556773 0.904541 0.670333 H\n0.541733 0.698184 0.936010 I\n0.041733 0.801816 0.563990 I\n0.458267 0.301816 0.063990 I\n0.958267 0.198184 0.436010 I\n0.079916 0.929000 0.218298 I\n0.579916 0.571000 0.281702 I\n0.920084 0.071000 0.781702 I\n0.420084 0.429000 0.718298 I\n",
"nsites": 192,
"nelements": 3,
"elements": [
"B",
"H",
"I"
],
"chemical_system": "B-H-I",
"density": 1.470529909430403,
"density_atomic": 0.0856600408566463,
"volume": 2241.418496651381,
"volume_molar": 7.030280046303232,
"formula_full": "B80 H104 I8",
"formula_reduced": "B10H13I",
"formula_anonymous": "AB10C13",
"energy": -919.98536911,
"energy_per_atom": -4.7915904641145834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -916.95336911,
"band_gap": 2.2617,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.007644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.454000Z",
"spacegroup": 14
}
]
}