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=-nelements&page=46",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=44",
"results": [
{
"id": "mp-740707",
"created_at": "2022-09-04T14:46:14.845269Z",
"structure_string": "H16 Au2 C4 S4 Br2 N8\n1.0\n8.161374 4.509886 0.000000\n-8.161374 4.509886 0.000000\n0.000000 1.414070 6.813603\nH Au C S Br N\n16 2 4 4 2 8\ndirect\n0.727058 0.694887 0.232707 H\n0.305113 0.272942 0.267293 H\n0.272942 0.305113 0.767293 H\n0.694887 0.727058 0.732707 H\n0.683548 0.528209 0.419000 H\n0.471791 0.316452 0.081000 H\n0.316452 0.471791 0.581000 H\n0.528209 0.683548 0.919000 H\n0.042679 0.516227 0.235735 H\n0.483773 0.957321 0.264265 H\n0.957321 0.483773 0.764265 H\n0.516227 0.042679 0.735735 H\n0.846862 0.412745 0.400461 H\n0.587255 0.153138 0.099539 H\n0.153138 0.587255 0.599539 H\n0.412745 0.846862 0.900461 H\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.897574 0.620831 0.208432 C\n0.379169 0.102426 0.291568 C\n0.102426 0.379169 0.791568 C\n0.620831 0.897574 0.708432 C\n0.040646 0.774282 0.008107 S\n0.225718 0.959354 0.491893 S\n0.959354 0.225718 0.991893 S\n0.774282 0.040646 0.508107 S\n0.372664 0.627336 0.250000 Br\n0.627336 0.372664 0.750000 Br\n0.755652 0.610242 0.288122 N\n0.389758 0.244348 0.211878 N\n0.244348 0.389758 0.711878 N\n0.610242 0.755652 0.788122 N\n0.927574 0.502710 0.280160 N\n0.497290 0.072426 0.219840 N\n0.072426 0.497290 0.719840 N\n0.502710 0.927574 0.780160 N\n",
"nsites": 36,
"nelements": 6,
"elements": [
"H",
"Au",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Au-Br-C-H-N-S",
"density": 2.841282261595251,
"density_atomic": 0.07177394796874588,
"volume": 501.57474987548795,
"volume_molar": 8.390427070588835,
"formula_full": "H16 Au2 C4 S4 Br2 N8",
"formula_reduced": "H8AuC2S2BrN4",
"formula_anonymous": "ABC2D2E4F8",
"energy": -199.61213019,
"energy_per_atom": -5.544781394166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.64413019,
"band_gap": 3.1406,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005865,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.583000Z",
"spacegroup": 15
},
{
"id": "mp-559113",
"created_at": "2022-09-04T14:39:34.162994Z",
"structure_string": "Sc2 H48 C6 S6 N18 O30\n1.0\n6.515911 -9.793787 0.000000\n6.515911 9.793787 0.000000\n-8.204713 0.000000 8.429593\nSc H C S N O\n2 48 6 6 18 30\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.000636 0.770416 0.404677 H\n0.345641 0.205700 0.564546 H\n0.016191 0.669482 0.052056 H\n0.435454 0.654359 0.794300 H\n0.253474 0.172238 0.648275 H\n0.185798 0.840529 0.187707 H\n0.335706 0.463757 0.951004 H\n0.351725 0.746526 0.827762 H\n0.664294 0.536243 0.048996 H\n0.052056 0.016191 0.669482 H\n0.983809 0.330518 0.947944 H\n0.123250 0.563424 0.494758 H\n0.205700 0.564546 0.345641 H\n0.999364 0.229584 0.595323 H\n0.648275 0.253474 0.172238 H\n0.840529 0.187707 0.185798 H\n0.933963 0.232139 0.707501 H\n0.463757 0.951004 0.335706 H\n0.794300 0.435454 0.654359 H\n0.048996 0.664294 0.536243 H\n0.232139 0.707501 0.933963 H\n0.947944 0.983809 0.330518 H\n0.669482 0.052056 0.016191 H\n0.563424 0.494758 0.123250 H\n0.292499 0.066037 0.767861 H\n0.767861 0.292499 0.066037 H\n0.812293 0.814202 0.159471 H\n0.066037 0.767861 0.292499 H\n0.505242 0.876750 0.436576 H\n0.876750 0.436576 0.505242 H\n0.159471 0.812293 0.814202 H\n0.330518 0.947944 0.983809 H\n0.436576 0.505242 0.876750 H\n0.187707 0.185798 0.840529 H\n0.951004 0.335706 0.463757 H\n0.564546 0.345641 0.205700 H\n0.770416 0.404677 0.000636 H\n0.172238 0.648275 0.253474 H\n0.746526 0.827762 0.351725 H\n0.827762 0.351725 0.746526 H\n0.654359 0.794300 0.435454 H\n0.229584 0.595323 0.999364 H\n0.707501 0.933963 0.232139 H\n0.536243 0.048996 0.664294 H\n0.494758 0.123250 0.563424 H\n0.814202 0.159471 0.812293 H\n0.595323 0.999364 0.229584 H\n0.404677 0.000636 0.770416 H\n0.396322 0.110952 0.671487 C\n0.889048 0.328513 0.603678 C\n0.603678 0.889048 0.328513 C\n0.328513 0.603678 0.889048 C\n0.671487 0.396322 0.110952 C\n0.110952 0.671487 0.396322 C\n0.123355 0.254727 0.379992 S\n0.745273 0.620008 0.876645 S\n0.254727 0.379992 0.123355 S\n0.876645 0.745273 0.620008 S\n0.620008 0.876645 0.745273 S\n0.379992 0.123355 0.254727 S\n0.665729 0.823472 0.367640 N\n0.632360 0.334271 0.176528 N\n0.751246 0.370303 0.062885 N\n0.367640 0.665729 0.823472 N\n0.062885 0.751246 0.370303 N\n0.488127 0.098698 0.635691 N\n0.334271 0.176528 0.632360 N\n0.176528 0.632360 0.334271 N\n0.511873 0.901302 0.364309 N\n0.635691 0.488127 0.098698 N\n0.098698 0.635691 0.488127 N\n0.629697 0.937115 0.248754 N\n0.901302 0.364309 0.511873 N\n0.364309 0.511873 0.901302 N\n0.823472 0.367640 0.665729 N\n0.370303 0.062885 0.751246 N\n0.248754 0.629697 0.937115 N\n0.937115 0.248754 0.629697 N\n0.955529 0.886835 0.781953 O\n0.218047 0.044471 0.113165 O\n0.113165 0.218047 0.044471 O\n0.919844 0.802069 0.540179 O\n0.140126 0.128292 0.728126 O\n0.473264 0.300328 0.353456 O\n0.802069 0.540179 0.919844 O\n0.651769 0.635043 0.928274 O\n0.271874 0.859874 0.871708 O\n0.364957 0.071726 0.348231 O\n0.128292 0.728126 0.140126 O\n0.781953 0.955529 0.886835 O\n0.071726 0.348231 0.364957 O\n0.859874 0.871708 0.271874 O\n0.526736 0.699672 0.646544 O\n0.540179 0.919844 0.802069 O\n0.646544 0.526736 0.699672 O\n0.348231 0.364957 0.071726 O\n0.635043 0.928274 0.651769 O\n0.044471 0.113165 0.218047 O\n0.886835 0.781953 0.955529 O\n0.871708 0.271874 0.859874 O\n0.300328 0.353456 0.473264 O\n0.080156 0.197931 0.459821 O\n0.728126 0.140126 0.128292 O\n0.353456 0.473264 0.300328 O\n0.699672 0.646544 0.526736 O\n0.459821 0.080156 0.197931 O\n0.928274 0.651769 0.635043 O\n0.197931 0.459821 0.080156 O\n",
"nsites": 110,
"nelements": 6,
"elements": [
"Sc",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sc",
"density": 1.7515601711413566,
"density_atomic": 0.10224222330401271,
"volume": 1075.876447570197,
"volume_molar": 5.890072188760442,
"formula_full": "Sc2 H48 C6 S6 N18 O30",
"formula_reduced": "ScH24C3S3(N3O5)3",
"formula_anonymous": "AB3C3D9E15F24",
"energy": -679.0588290400001,
"energy_per_atom": -6.173262082181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -651.95082904,
"band_gap": 4.2948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025163,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.684000Z",
"spacegroup": 148
},
{
"id": "mp-1196706",
"created_at": "2022-09-04T14:46:15.331814Z",
"structure_string": "Sb2 H4 C2 S2 O6 F18\n1.0\n7.660222 0.000000 0.000000\n0.717662 7.973355 0.000000\n2.622332 3.159291 8.321148\nSb H C S O F\n2 4 2 2 6 18\ndirect\n0.630706 0.898582 0.748914 Sb\n0.369294 0.101418 0.251086 Sb\n0.717414 0.264293 0.474122 H\n0.282586 0.735707 0.525878 H\n0.593900 0.682724 0.129992 H\n0.406100 0.317276 0.870008 H\n0.966274 0.674792 0.224839 C\n0.033726 0.325208 0.775161 C\n0.780120 0.515102 0.254032 S\n0.219880 0.484898 0.745968 S\n0.612422 0.635113 0.244301 O\n0.387578 0.364887 0.755699 O\n0.748950 0.406391 0.430304 O\n0.251050 0.593609 0.569696 O\n0.831318 0.427409 0.140543 O\n0.168682 0.572591 0.859457 O\n0.923195 0.741090 0.343394 F\n0.076805 0.258910 0.656606 F\n0.982488 0.806113 0.082189 F\n0.017512 0.193887 0.917811 F\n0.119272 0.580000 0.226859 F\n0.880728 0.420000 0.773141 F\n0.582836 0.717242 0.965208 F\n0.417164 0.282758 0.034792 F\n0.381349 0.960139 0.784587 F\n0.618651 0.039861 0.215413 F\n0.879405 0.833855 0.704882 F\n0.120595 0.166145 0.295118 F\n0.580391 0.731555 0.662731 F\n0.419609 0.268445 0.337269 F\n0.682674 0.072183 0.827976 F\n0.317326 0.927817 0.172024 F\n0.684240 0.090277 0.533142 F\n0.315760 0.909723 0.466858 F\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Sb",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-Sb",
"density": 2.52778195981526,
"density_atomic": 0.06689801226478763,
"volume": 508.236326446073,
"volume_molar": 9.001972638834005,
"formula_full": "Sb2 H4 C2 S2 O6 F18",
"formula_reduced": "SbH2CS(OF3)3",
"formula_anonymous": "ABCD2E3F9",
"energy": -181.59234612,
"energy_per_atom": -5.340951356470589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.15434612,
"band_gap": 4.9442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1545684,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.288000Z",
"spacegroup": 2
},
{
"id": "mp-573080",
"created_at": "2022-09-04T14:39:35.214292Z",
"structure_string": "As12 H36 Rh4 C12 Cl12 O12\n1.0\n9.126630 0.000000 0.000000\n0.000000 9.191889 0.000000\n0.000000 6.688174 15.796975\nAs H Rh C Cl O\n12 36 4 12 12 12\ndirect\n0.359664 0.766990 0.578182 As\n0.282003 0.121709 0.524745 As\n0.717997 0.878291 0.475255 As\n0.217997 0.121709 0.024745 As\n0.859664 0.233010 0.921818 As\n0.140336 0.766990 0.078182 As\n0.416543 0.933326 0.385120 As\n0.782003 0.878291 0.975255 As\n0.583457 0.066674 0.614880 As\n0.916543 0.066674 0.114880 As\n0.083457 0.933326 0.885120 As\n0.640336 0.233010 0.421818 As\n0.219483 0.986899 0.751323 H\n0.213572 0.486334 0.121640 H\n0.713572 0.513666 0.378360 H\n0.786428 0.513666 0.878360 H\n0.272979 0.546935 0.709388 H\n0.284901 0.777541 0.316139 H\n0.612877 0.653596 0.998618 H\n0.784901 0.222459 0.183861 H\n0.899789 0.797798 0.390413 H\n0.554245 0.126624 0.743354 H\n0.100211 0.202202 0.609587 H\n0.215099 0.777541 0.816139 H\n0.727021 0.453065 0.290612 H\n0.387123 0.346404 0.001382 H\n0.486951 0.164053 0.024574 H\n0.867159 0.392959 0.371428 H\n0.715099 0.222459 0.683861 H\n0.632841 0.392959 0.871428 H\n0.280517 0.986899 0.251323 H\n0.227021 0.546935 0.209388 H\n0.013049 0.164053 0.524574 H\n0.054245 0.873376 0.756646 H\n0.945755 0.126624 0.243354 H\n0.887123 0.653596 0.498618 H\n0.772979 0.453065 0.790612 H\n0.286428 0.486334 0.621640 H\n0.112877 0.346404 0.501382 H\n0.600211 0.797798 0.890413 H\n0.367159 0.607041 0.128572 H\n0.513049 0.835947 0.975426 H\n0.780517 0.013101 0.248677 H\n0.986951 0.835947 0.475426 H\n0.399789 0.202202 0.109587 H\n0.132841 0.607041 0.628572 H\n0.445755 0.873376 0.256646 H\n0.719483 0.013101 0.748677 H\n0.605312 0.812357 0.609616 Rh\n0.894688 0.812357 0.109616 Rh\n0.105312 0.187643 0.890384 Rh\n0.394688 0.187643 0.390384 Rh\n0.750894 0.421021 0.357849 C\n0.151566 0.887214 0.790636 C\n0.394799 0.220841 0.042492 C\n0.651566 0.112786 0.709364 C\n0.105201 0.220841 0.542492 C\n0.749106 0.421021 0.857849 C\n0.605201 0.779159 0.957508 C\n0.250894 0.578979 0.142151 C\n0.894799 0.779159 0.457508 C\n0.348434 0.887214 0.290636 C\n0.249106 0.578979 0.642151 C\n0.848434 0.112786 0.209364 C\n0.509037 0.732131 0.751453 Cl\n0.490963 0.267869 0.248547 Cl\n0.144840 0.166047 0.350289 Cl\n0.855160 0.833953 0.649711 Cl\n0.135662 0.452166 0.884625 Cl\n0.364338 0.452166 0.384625 Cl\n0.635662 0.547834 0.615375 Cl\n0.644840 0.833953 0.149711 Cl\n0.864338 0.547834 0.115375 Cl\n0.990963 0.732131 0.251453 Cl\n0.009037 0.267869 0.748547 Cl\n0.355160 0.166047 0.850289 Cl\n0.897776 0.856820 0.894453 O\n0.770983 0.083629 0.421993 O\n0.397776 0.143180 0.605547 O\n0.170792 0.774649 0.972132 O\n0.829208 0.225351 0.027868 O\n0.670792 0.225351 0.527868 O\n0.229017 0.916371 0.578007 O\n0.602224 0.856820 0.394453 O\n0.102224 0.143180 0.105547 O\n0.729017 0.083629 0.921993 O\n0.329208 0.774649 0.472132 O\n0.270983 0.916371 0.078007 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"As",
"H",
"Rh",
"C",
"Cl",
"O"
],
"chemical_system": "As-C-Cl-H-O-Rh",
"density": 2.6420348944383076,
"density_atomic": 0.06640389066013827,
"volume": 1325.2235543003462,
"volume_molar": 9.06895770734567,
"formula_full": "As12 H36 Rh4 C12 Cl12 O12",
"formula_reduced": "As3H9RhC3(ClO)3",
"formula_anonymous": "AB3C3D3E3F9",
"energy": -460.71251164,
"energy_per_atom": -5.235369450454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.10051164,
"band_gap": 2.2471,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014518,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.573000Z",
"spacegroup": 14
},
{
"id": "mp-534935",
"created_at": "2022-09-04T14:39:35.477810Z",
"structure_string": "Sr3 Pr10 Al12 Si18 N36 O18\n1.0\n9.559613 6.762519 0.000000\n-9.559613 6.762519 0.000000\n0.000000 6.746044 9.570612\nSr Pr Al Si N O\n3 10 12 18 36 18\ndirect\n0.999069 0.999069 0.000850 Sr\n0.000363 0.575351 0.679913 Sr\n0.575351 0.000363 0.679913 Sr\n0.674675 0.674675 0.748077 Pr\n0.575645 0.323865 0.998678 Pr\n0.675690 0.249531 0.329676 Pr\n0.750464 0.426204 0.578295 Pr\n0.324219 0.998517 0.424928 Pr\n0.998517 0.324219 0.424928 Pr\n0.426204 0.750464 0.578295 Pr\n0.323865 0.575645 0.998678 Pr\n0.249531 0.675690 0.329676 Pr\n0.423773 0.423773 0.251957 Pr\n0.162484 0.162484 0.590732 Al\n0.754212 0.754212 0.407829 Al\n0.408675 0.161824 0.837365 Al\n0.999546 0.837178 0.754125 Al\n0.752801 0.589950 0.246829 Al\n0.246374 0.000420 0.162721 Al\n0.837765 0.246484 0.999602 Al\n0.161824 0.408675 0.837365 Al\n0.000420 0.246374 0.162721 Al\n0.246484 0.837765 0.999602 Al\n0.589950 0.752801 0.246829 Al\n0.837178 0.999546 0.754125 Al\n0.300116 0.300116 0.999855 Si\n0.160603 0.160603 0.300935 Si\n0.461190 0.461190 0.699054 Si\n0.698816 0.698816 0.000337 Si\n0.460761 0.300546 0.538846 Si\n0.999898 0.839227 0.462192 Si\n0.698377 0.157963 0.840782 Si\n0.838803 0.537825 0.001448 Si\n0.999582 0.299951 0.699870 Si\n0.299951 0.999582 0.699870 Si\n0.000954 0.701542 0.299134 Si\n0.157963 0.698377 0.840782 Si\n0.000519 0.538801 0.161024 Si\n0.538801 0.000519 0.161024 Si\n0.300546 0.460761 0.538846 Si\n0.701542 0.000954 0.299134 Si\n0.537825 0.838803 0.001448 Si\n0.839227 0.999898 0.462192 Si\n0.477296 0.327246 0.672563 N\n0.311097 0.157206 0.999996 N\n0.694259 0.548605 0.001416 N\n0.000019 0.697350 0.448096 N\n0.448323 0.145702 0.549790 N\n0.149801 0.000362 0.327381 N\n0.305488 0.999756 0.844828 N\n0.672116 0.149902 0.000541 N\n0.852647 0.300546 0.696169 N\n0.157025 0.000290 0.688486 N\n0.847277 0.690744 0.308127 N\n0.849163 0.520245 0.152224 N\n0.997841 0.674224 0.855920 N\n0.145702 0.448323 0.549790 N\n0.999756 0.305488 0.844828 N\n0.844879 0.153758 0.155600 N\n0.004148 0.553403 0.302343 N\n0.300546 0.852647 0.696169 N\n0.149902 0.672116 0.000541 N\n0.153758 0.844879 0.155600 N\n0.553403 0.004148 0.302343 N\n0.157206 0.311097 0.999996 N\n0.000362 0.149801 0.327381 N\n0.327246 0.477296 0.672563 N\n0.697350 0.000019 0.448096 N\n0.000290 0.157025 0.688486 N\n0.690744 0.847277 0.308127 N\n0.304315 0.304315 0.145356 N\n0.448515 0.448515 0.854876 N\n0.520245 0.849163 0.152224 N\n0.674224 0.997841 0.855920 N\n0.548605 0.694259 0.001416 N\n0.850176 0.850176 0.476647 N\n0.326987 0.326987 0.523451 N\n0.687407 0.687407 0.154584 N\n0.842055 0.842055 0.847857 N\n0.188997 0.188997 0.421282 O\n0.609677 0.609677 0.576199 O\n0.576677 0.185881 0.814025 O\n0.498053 0.249867 0.251130 O\n0.734598 0.493892 0.754958 O\n0.000725 0.816731 0.608904 O\n0.608171 0.422545 0.389926 O\n0.811649 0.389462 0.000580 O\n0.390653 0.001676 0.187238 O\n0.266066 0.759364 0.487841 O\n0.759364 0.266066 0.487841 O\n0.001676 0.390653 0.187238 O\n0.185881 0.576677 0.814025 O\n0.422545 0.608171 0.389926 O\n0.389463 0.811649 0.000580 O\n0.249867 0.498053 0.251130 O\n0.493892 0.734598 0.754958 O\n0.816732 0.000725 0.608904 O\n",
"nsites": 97,
"nelements": 6,
"elements": [
"Sr",
"Pr",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Pr-Si-Sr",
"density": 4.419632802076008,
"density_atomic": 0.0783886561410724,
"volume": 1237.423943401117,
"volume_molar": 7.682413574181237,
"formula_full": "Sr3 Pr10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Pr10Al12Si18(N2O)18",
"formula_anonymous": "A3B10C12D18E18F36",
"energy": -788.82501983,
"energy_per_atom": -8.13221669927835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -763.46301983,
"band_gap": 2.9111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.893000Z",
"spacegroup": 8
},
{
"id": "mp-562382",
"created_at": "2022-09-04T14:39:35.987220Z",
"structure_string": "Na4 Co4 B4 P8 H8 O36\n1.0\n11.499281 0.000000 0.000000\n0.000000 6.586166 0.000000\n0.000000 2.864879 9.292089\nNa Co B P H O\n4 4 4 8 8 36\ndirect\n0.312978 0.069795 0.448406 Na\n0.187022 0.069795 0.948406 Na\n0.687022 0.930205 0.551594 Na\n0.812978 0.930205 0.051594 Na\n0.923592 0.618710 0.598562 Co\n0.076408 0.381290 0.401438 Co\n0.423592 0.381290 0.901438 Co\n0.576408 0.618710 0.098562 Co\n0.955421 0.269294 0.151862 B\n0.544579 0.269294 0.651862 B\n0.455421 0.730706 0.348138 B\n0.044579 0.730706 0.848138 B\n0.327116 0.471097 0.565123 P\n0.062617 0.923817 0.317431 P\n0.437383 0.923817 0.817431 P\n0.937383 0.076183 0.682569 P\n0.827116 0.528903 0.934877 P\n0.562617 0.076183 0.182569 P\n0.172884 0.471097 0.065123 P\n0.672884 0.528903 0.434877 P\n0.828810 0.262041 0.790257 H\n0.328810 0.737959 0.709743 H\n0.671190 0.262041 0.290257 H\n0.136203 0.575966 0.725676 H\n0.636203 0.424034 0.774324 H\n0.171190 0.737959 0.209743 H\n0.863797 0.424034 0.274324 H\n0.363797 0.575966 0.225677 H\n0.358595 0.693611 0.452835 O\n0.546882 0.034690 0.725292 O\n0.274320 0.368937 0.013227 O\n0.858595 0.306389 0.047165 O\n0.528269 0.298813 0.087833 O\n0.694385 0.487399 0.289041 O\n0.444670 0.603543 0.247913 O\n0.614608 0.929665 0.103882 O\n0.141405 0.693611 0.952835 O\n0.385392 0.070335 0.896118 O\n0.471731 0.701187 0.912167 O\n0.305615 0.512601 0.710959 O\n0.067326 0.317432 0.072468 O\n0.567326 0.682568 0.427532 O\n0.953118 0.034690 0.225292 O\n0.885392 0.929665 0.603882 O\n0.453118 0.965310 0.274708 O\n0.055330 0.603543 0.747913 O\n0.114608 0.070335 0.396118 O\n0.432674 0.317432 0.572468 O\n0.774320 0.631063 0.486773 O\n0.641405 0.306389 0.547165 O\n0.555330 0.396457 0.752087 O\n0.194385 0.512601 0.210959 O\n0.844631 0.106081 0.796347 O\n0.046882 0.965310 0.774708 O\n0.944670 0.396457 0.252087 O\n0.028269 0.701187 0.412167 O\n0.344631 0.893919 0.703653 O\n0.655369 0.106081 0.296347 O\n0.725680 0.631063 0.986773 O\n0.225680 0.368937 0.513227 O\n0.805615 0.487399 0.789041 O\n0.155369 0.893919 0.203653 O\n0.971731 0.298813 0.587833 O\n0.932674 0.682568 0.927532 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Na",
"Co",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Co-H-Na-O-P",
"density": 2.8380117982286155,
"density_atomic": 0.09094173884931914,
"volume": 703.7472651148803,
"volume_molar": 6.6219767031044485,
"formula_full": "Na4 Co4 B4 P8 H8 O36",
"formula_reduced": "NaCoBP2H2O9",
"formula_anonymous": "ABCD2E2F9",
"energy": -457.01140756,
"energy_per_atom": -7.140803243125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.72740756,
"band_gap": 3.0603,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.998000Z",
"spacegroup": 14
},
{
"id": "mp-774223",
"created_at": "2022-09-04T14:39:39.693413Z",
"structure_string": "K16 H16 Os8 C8 Cl40 O16\n1.0\n7.219456 0.000000 0.000000\n0.000000 13.811179 0.000000\n0.000000 3.428615 22.206984\nK H Os C Cl O\n16 16 8 8 40 16\ndirect\n0.593604 0.860203 0.792015 K\n0.879394 0.848079 0.503939 K\n0.906396 0.860203 0.292015 K\n0.087830 0.678284 0.783813 K\n0.620606 0.848079 0.003939 K\n0.355092 0.643309 0.508566 K\n0.412170 0.678284 0.283813 K\n0.144908 0.643309 0.008566 K\n0.855092 0.356691 0.991434 K\n0.587830 0.321716 0.716187 K\n0.644908 0.356691 0.491434 K\n0.379394 0.151921 0.996061 K\n0.912170 0.321716 0.216187 K\n0.093604 0.139797 0.707985 K\n0.120606 0.151921 0.496061 K\n0.406396 0.139797 0.207985 K\n0.908524 0.861441 0.696324 H\n0.785144 0.773253 0.686877 H\n0.591476 0.861441 0.196324 H\n0.429089 0.725529 0.694329 H\n0.505303 0.649062 0.745139 H\n0.714856 0.773253 0.186877 H\n0.070911 0.725529 0.194329 H\n0.994697 0.649062 0.245139 H\n0.005303 0.350938 0.754861 H\n0.929089 0.274471 0.805671 H\n0.285144 0.226747 0.813123 H\n0.494697 0.350938 0.254861 H\n0.570911 0.274471 0.305671 H\n0.408524 0.138559 0.803676 H\n0.214856 0.226747 0.313123 H\n0.091476 0.138559 0.303676 H\n0.158754 0.917014 0.889624 Os\n0.341246 0.917014 0.389624 Os\n0.840382 0.574609 0.612855 Os\n0.340382 0.425391 0.887145 Os\n0.659618 0.574609 0.112855 Os\n0.159618 0.425391 0.387145 Os\n0.658754 0.082986 0.610376 Os\n0.841246 0.082986 0.110376 Os\n0.505620 0.975274 0.623977 C\n0.994380 0.975274 0.123977 C\n0.503600 0.528570 0.874884 C\n0.003600 0.471430 0.625116 C\n0.996400 0.528570 0.374884 C\n0.496400 0.471430 0.125116 C\n0.005620 0.024726 0.876023 C\n0.494380 0.024726 0.376023 C\n0.166375 0.901140 0.995614 Cl\n0.942924 0.991314 0.612016 Cl\n0.174622 0.922518 0.782598 Cl\n0.901550 0.807812 0.894811 Cl\n0.333625 0.901140 0.495614 Cl\n0.557076 0.991314 0.112016 Cl\n0.325378 0.922518 0.282598 Cl\n0.356211 0.767330 0.899765 Cl\n0.598450 0.807812 0.394811 Cl\n0.630139 0.721526 0.602915 Cl\n0.143789 0.767330 0.399765 Cl\n0.088791 0.685817 0.619900 Cl\n0.869861 0.721526 0.102915 Cl\n0.069171 0.521298 0.899157 Cl\n0.862627 0.606053 0.506653 Cl\n0.785609 0.551430 0.719034 Cl\n0.411209 0.685817 0.119900 Cl\n0.285609 0.448570 0.780966 Cl\n0.362627 0.393947 0.993347 Cl\n0.569171 0.478702 0.600843 Cl\n0.430829 0.521298 0.399157 Cl\n0.637373 0.606053 0.006653 Cl\n0.714391 0.551430 0.219034 Cl\n0.588791 0.314183 0.880100 Cl\n0.214391 0.448570 0.280966 Cl\n0.137373 0.393947 0.493347 Cl\n0.930829 0.478702 0.100843 Cl\n0.130139 0.278474 0.897085 Cl\n0.911209 0.314183 0.380100 Cl\n0.856211 0.232670 0.600235 Cl\n0.369861 0.278474 0.397085 Cl\n0.401550 0.192188 0.605189 Cl\n0.643789 0.232670 0.100235 Cl\n0.674622 0.077482 0.717402 Cl\n0.442924 0.008686 0.887984 Cl\n0.666375 0.098860 0.504386 Cl\n0.098450 0.192188 0.105189 Cl\n0.825378 0.077482 0.217402 Cl\n0.057076 0.008686 0.387984 Cl\n0.833625 0.098860 0.004386 Cl\n0.403835 0.909822 0.638307 O\n0.844544 0.804532 0.718467 O\n0.096165 0.909822 0.138307 O\n0.430940 0.709089 0.738333 O\n0.655456 0.804532 0.218467 O\n0.612688 0.591192 0.862156 O\n0.069060 0.709089 0.238333 O\n0.887312 0.591192 0.362156 O\n0.112688 0.408808 0.637844 O\n0.930940 0.290911 0.761667 O\n0.387312 0.408808 0.137844 O\n0.344544 0.195468 0.781533 O\n0.569060 0.290911 0.261667 O\n0.903835 0.090178 0.861693 O\n0.155456 0.195468 0.281533 O\n0.596165 0.090178 0.361693 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"K",
"H",
"Os",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-K-O-Os",
"density": 2.950050718223235,
"density_atomic": 0.046968699117416066,
"volume": 2214.2405890359573,
"volume_molar": 12.821604330461392,
"formula_full": "K16 H16 Os8 C8 Cl40 O16",
"formula_reduced": "K2H2OsCCl5O2",
"formula_anonymous": "ABC2D2E2F5",
"energy": -540.30911804,
"energy_per_atom": -5.195279981153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -504.75711804,
"band_gap": 0.5613,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.203000Z",
"spacegroup": 14
},
{
"id": "mp-698292",
"created_at": "2022-09-04T14:39:41.015257Z",
"structure_string": "K2 Zr1 Cd1 H16 C8 O24\n1.0\n-5.705862 5.705862 4.500345\n5.705862 -5.705862 4.500345\n5.705862 5.705862 -4.500345\nK Zr Cd H C O\n2 1 1 16 8 24\ndirect\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 Zr\n0.000000 0.000000 0.000000 Cd\n0.392768 0.226924 0.655770 H\n0.571154 0.736998 0.344230 H\n0.263002 0.607232 0.834156 H\n0.773076 0.428846 0.165844 H\n0.468474 0.382887 0.589995 H\n0.792891 0.878478 0.410005 H\n0.121522 0.531526 0.914413 H\n0.617113 0.207109 0.085587 H\n0.633908 0.550085 0.427143 H\n0.122941 0.206765 0.572857 H\n0.793235 0.366092 0.916176 H\n0.449915 0.877059 0.083824 H\n0.483948 0.327706 0.332750 H\n0.994956 0.151198 0.667250 H\n0.848802 0.516052 0.843758 H\n0.672294 0.005044 0.156242 H\n0.559059 0.794533 0.775947 C\n0.018586 0.783112 0.224053 C\n0.216888 0.440941 0.235474 C\n0.205467 0.981414 0.764526 C\n0.672121 0.947723 0.722416 C\n0.225307 0.949705 0.277584 C\n0.050295 0.327879 0.275602 C\n0.052277 0.774693 0.724398 C\n0.377409 0.694060 0.694284 O\n0.999777 0.683126 0.305716 O\n0.316874 0.622591 0.316651 O\n0.305940 0.000223 0.683349 O\n0.643808 0.778507 0.889511 O\n0.888996 0.754297 0.110489 O\n0.245703 0.356192 0.134699 O\n0.221493 0.111004 0.865301 O\n0.849430 0.053152 0.792039 O\n0.261114 0.057392 0.207961 O\n0.942608 0.150570 0.203722 O\n0.946848 0.738886 0.796278 O\n0.569486 0.952995 0.607175 O\n0.345820 0.962311 0.392825 O\n0.037689 0.430514 0.383509 O\n0.047005 0.654180 0.616491 O\n0.391168 0.330680 0.648088 O\n0.682592 0.743080 0.351912 O\n0.256920 0.608832 0.939512 O\n0.669320 0.317408 0.060488 O\n0.584452 0.432569 0.441306 O\n0.991262 0.143146 0.558694 O\n0.856854 0.415548 0.848117 O\n0.567431 0.008738 0.151883 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"K",
"Zr",
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-K-O-Zr",
"density": 2.20443361130399,
"density_atomic": 0.08872684040147401,
"volume": 586.068429403197,
"volume_molar": 6.787281878573414,
"formula_full": "K2 Zr1 Cd1 H16 C8 O24",
"formula_reduced": "K2ZrCdH16(CO3)8",
"formula_anonymous": "ABC2D8E16F24",
"energy": -342.10515142,
"energy_per_atom": -6.5789452196153855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.61715142,
"band_gap": 2.9671000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035961,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.854000Z",
"spacegroup": 82
},
{
"id": "mp-554876",
"created_at": "2022-09-04T14:47:27.660534Z",
"structure_string": "As4 C4 S8 N8 O4 F20\n1.0\n10.813449 0.000000 0.000000\n0.000000 8.231836 0.000000\n0.000000 4.771187 8.775299\nAs C S N O F\n4 4 8 8 4 20\ndirect\n0.123787 0.323061 0.882541 As\n0.376213 0.323061 0.382541 As\n0.623787 0.676939 0.617459 As\n0.876213 0.676939 0.117459 As\n0.674933 0.994576 0.324605 C\n0.325067 0.005424 0.675395 C\n0.174933 0.005424 0.175395 C\n0.825067 0.994576 0.824605 C\n0.434089 0.071430 0.775684 S\n0.821274 0.254896 0.564256 S\n0.678726 0.254896 0.064256 S\n0.934089 0.928570 0.724316 S\n0.065911 0.071430 0.275684 S\n0.321274 0.745104 0.935744 S\n0.565911 0.928570 0.224316 S\n0.178726 0.745104 0.435744 S\n0.419858 0.887651 0.937919 N\n0.080142 0.887651 0.437919 N\n0.772090 0.157403 0.735892 N\n0.919858 0.112349 0.562081 N\n0.727910 0.157403 0.235892 N\n0.580142 0.112349 0.062081 N\n0.272090 0.842597 0.764108 N\n0.227910 0.842597 0.264108 N\n0.296060 0.099186 0.533224 O\n0.703940 0.900814 0.466776 O\n0.796060 0.900814 0.966776 O\n0.203940 0.099186 0.033224 O\n0.369344 0.411524 0.512984 F\n0.554458 0.475761 0.759458 F\n0.773326 0.593792 0.682016 F\n0.273326 0.406208 0.817984 F\n0.120421 0.215386 0.766092 F\n0.379579 0.215386 0.266092 F\n0.620421 0.784614 0.733908 F\n0.945542 0.475761 0.259458 F\n0.226674 0.406208 0.317984 F\n0.521763 0.222386 0.460285 F\n0.726674 0.593792 0.182016 F\n0.869344 0.588476 0.987016 F\n0.445542 0.524239 0.240542 F\n0.478237 0.777614 0.539715 F\n0.978237 0.222386 0.960285 F\n0.130656 0.411524 0.012984 F\n0.054458 0.524239 0.740542 F\n0.879579 0.784614 0.233908 F\n0.021763 0.777614 0.039715 F\n0.630656 0.588476 0.487016 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"As",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "As-C-F-N-O-S",
"density": 2.4665204290328573,
"density_atomic": 0.06144950211943883,
"volume": 781.129192986834,
"volume_molar": 9.800145733149833,
"formula_full": "As4 C4 S8 N8 O4 F20",
"formula_reduced": "AsCS2N2OF5",
"formula_anonymous": "ABCD2E2F5",
"energy": -279.54033514,
"energy_per_atom": -5.823756982083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.66433514,
"band_gap": 2.7431,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.436000Z",
"spacegroup": 14
},
{
"id": "mp-745208",
"created_at": "2022-09-04T14:39:41.897518Z",
"structure_string": "Dy2 Fe2 H16 C12 N12 O8\n1.0\n3.718659 -6.414754 0.000000\n3.718659 6.414754 0.000000\n0.000000 0.000000 13.608309\nDy Fe H C N O\n2 2 16 12 12 8\ndirect\n0.822020 0.177980 0.250000 Dy\n0.177980 0.822020 0.750000 Dy\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.369592 0.985817 0.191342 H\n0.985817 0.369592 0.808658 H\n0.369592 0.985817 0.308658 H\n0.985817 0.369592 0.691342 H\n0.630408 0.014183 0.808658 H\n0.014183 0.630408 0.191342 H\n0.630408 0.014183 0.691342 H\n0.014183 0.630408 0.308658 H\n0.186953 0.813047 0.036849 H\n0.813047 0.186953 0.963151 H\n0.186953 0.813047 0.463151 H\n0.813047 0.186953 0.536849 H\n0.079812 0.920188 0.093120 H\n0.920188 0.079812 0.906880 H\n0.079812 0.920188 0.406880 H\n0.920188 0.079812 0.593120 H\n0.359179 0.264777 0.911303 C\n0.264777 0.359179 0.088697 C\n0.359179 0.264777 0.588697 C\n0.264777 0.359179 0.411303 C\n0.640821 0.735223 0.088697 C\n0.735223 0.640821 0.911303 C\n0.640821 0.735223 0.411303 C\n0.735223 0.640821 0.588697 C\n0.637090 0.362910 0.058270 C\n0.362910 0.637090 0.941730 C\n0.637090 0.362910 0.441730 C\n0.362910 0.637090 0.558270 C\n0.725424 0.879074 0.140880 N\n0.879074 0.725424 0.859120 N\n0.725424 0.879074 0.359120 N\n0.879074 0.725424 0.640880 N\n0.274576 0.120926 0.859120 N\n0.120926 0.274576 0.140880 N\n0.274576 0.120926 0.640880 N\n0.120926 0.274576 0.359120 N\n0.718960 0.281040 0.096421 N\n0.281040 0.718960 0.903579 N\n0.718960 0.281040 0.403579 N\n0.281040 0.718960 0.596421 N\n0.459323 0.044296 0.250000 O\n0.044296 0.459323 0.750000 O\n0.540677 0.955704 0.750000 O\n0.955704 0.540677 0.250000 O\n0.155495 0.844505 0.102764 O\n0.844505 0.155495 0.897236 O\n0.155495 0.844505 0.397236 O\n0.844505 0.155495 0.602764 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Dy",
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Dy-Fe-H-N-O",
"density": 2.2840745204678434,
"density_atomic": 0.08009452388867515,
"volume": 649.2328997707228,
"volume_molar": 7.51879213161974,
"formula_full": "Dy2 Fe2 H16 C12 N12 O8",
"formula_reduced": "DyFeH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -362.33029755,
"energy_per_atom": -6.9678903375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.99029755,
"band_gap": 2.6507,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.936000Z",
"spacegroup": 63
},
{
"id": "mp-1446650",
"created_at": "2022-09-04T14:45:55.912930Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n5.161550 0.000000 0.000000\n-0.700498 5.301826 0.000000\n-2.004871 -2.757036 6.553743\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.744714 0.387205 0.180076 Li\n0.003982 0.003856 0.995077 V\n0.000561 0.994332 0.505732 Fe\n0.676196 0.357323 0.759339 P\n0.320102 0.644809 0.239701 P\n0.356337 0.221000 0.911530 O\n0.751846 0.217536 0.604355 O\n0.696647 0.657407 0.663737 O\n0.118701 0.670794 0.122844 O\n0.847100 0.311852 0.899858 O\n0.315022 0.344451 0.335170 O\n0.259379 0.794955 0.388334 O\n0.640145 0.767583 0.084796 O\n0.878425 0.066817 0.256729 F\n0.120644 0.944654 0.741316 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.163422172948655,
"density_atomic": 0.08363657561463679,
"volume": 179.34737152694868,
"volume_molar": 7.200367441808674,
"formula_full": "Li1 V1 Fe1 P2 O8 F2",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -77.17682926,
"energy_per_atom": -5.145121950666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.80082926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9075827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.146000Z",
"spacegroup": 1
},
{
"id": "mp-16282",
"created_at": "2022-09-04T14:39:43.232183Z",
"structure_string": "K2 Na4 Li6 Cr4 Si24 O60\n1.0\n5.085375 -8.808129 0.000000\n5.085375 8.808129 0.000000\n0.000000 0.000000 14.289533\nK Na Li Cr Si O\n2 4 6 4 24 60\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.666667 0.333333 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.333333 0.666667 0.500000 Na\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.500000 0.250000 Li\n0.333333 0.666667 0.750000 Cr\n0.666667 0.333333 0.750000 Cr\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.250000 Cr\n0.356523 0.121137 0.387725 Si\n0.764614 0.643477 0.612275 Si\n0.356523 0.121137 0.612275 Si\n0.643477 0.764614 0.887725 Si\n0.121137 0.356523 0.887725 Si\n0.878863 0.643477 0.887725 Si\n0.356523 0.235386 0.887725 Si\n0.235386 0.878863 0.887725 Si\n0.764614 0.643477 0.387725 Si\n0.764614 0.121137 0.887725 Si\n0.878863 0.235386 0.387725 Si\n0.121137 0.764614 0.387725 Si\n0.235386 0.878863 0.112275 Si\n0.878863 0.235386 0.612275 Si\n0.643477 0.878863 0.387725 Si\n0.356523 0.235386 0.112275 Si\n0.878863 0.643477 0.112275 Si\n0.121137 0.356523 0.112275 Si\n0.643477 0.764614 0.112275 Si\n0.764614 0.121137 0.112275 Si\n0.121137 0.764614 0.612275 Si\n0.643477 0.878863 0.612275 Si\n0.235386 0.356523 0.612275 Si\n0.235386 0.356523 0.387725 Si\n0.141102 0.740093 0.500000 O\n0.492488 0.657425 0.829777 O\n0.164937 0.507512 0.829777 O\n0.835063 0.492488 0.829777 O\n0.342575 0.507512 0.670223 O\n0.657425 0.492488 0.670223 O\n0.657425 0.164937 0.829777 O\n0.835063 0.342575 0.670223 O\n0.164937 0.657425 0.670223 O\n0.492488 0.835063 0.670223 O\n0.507512 0.342575 0.829777 O\n0.342575 0.835063 0.829777 O\n0.657425 0.492488 0.329777 O\n0.507512 0.164937 0.329777 O\n0.835063 0.342575 0.329777 O\n0.164937 0.657425 0.329777 O\n0.342575 0.835063 0.170223 O\n0.342575 0.507512 0.329777 O\n0.492488 0.835063 0.329777 O\n0.507512 0.342575 0.170223 O\n0.835063 0.492488 0.170223 O\n0.164937 0.507512 0.170223 O\n0.492488 0.657425 0.170223 O\n0.657425 0.164937 0.170223 O\n0.276273 0.053321 0.864607 O\n0.723727 0.777048 0.635393 O\n0.222952 0.946679 0.635393 O\n0.777048 0.053321 0.635393 O\n0.946679 0.222952 0.864607 O\n0.946679 0.723727 0.635393 O\n0.276273 0.222952 0.635393 O\n0.723727 0.946679 0.864607 O\n0.222952 0.276273 0.864607 O\n0.777048 0.723727 0.864607 O\n0.740093 0.141102 0.000000 O\n0.598991 0.740093 0.000000 O\n0.141102 0.401009 0.000000 O\n0.858898 0.598991 0.000000 O\n0.401009 0.259907 0.000000 O\n0.598991 0.858898 0.500000 O\n0.259907 0.401009 0.500000 O\n0.259907 0.858898 0.000000 O\n0.507512 0.164937 0.670223 O\n0.858898 0.259907 0.500000 O\n0.401009 0.141102 0.500000 O\n0.740093 0.598991 0.500000 O\n0.946679 0.222952 0.135393 O\n0.723727 0.946679 0.135393 O\n0.222952 0.276273 0.135393 O\n0.777048 0.723727 0.135393 O\n0.276273 0.053321 0.135393 O\n0.723727 0.777048 0.364607 O\n0.053321 0.276273 0.364607 O\n0.053321 0.777048 0.135393 O\n0.222952 0.946679 0.364607 O\n0.777048 0.053321 0.364607 O\n0.276273 0.222952 0.364607 O\n0.946679 0.723727 0.364607 O\n0.053321 0.777048 0.864607 O\n0.053321 0.276273 0.635393 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"K",
"Na",
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-K-Li-Na-O-Si",
"density": 2.6641152259594496,
"density_atomic": 0.07811695720762464,
"volume": 1280.1317866774189,
"volume_molar": 7.70913381072171,
"formula_full": "K2 Na4 Li6 Cr4 Si24 O60",
"formula_reduced": "KNa2Li3Cr2(Si2O5)6",
"formula_anonymous": "AB2C2D3E12F30",
"energy": -787.98947757,
"energy_per_atom": -7.8798947756999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -738.77347757,
"band_gap": 4.3993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1664941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.076000Z",
"spacegroup": 192
}
]
}