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=band_gap&page=12129",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=12127",
"results": [
{
"id": "mp-1110663",
"created_at": "2022-09-04T14:39:50.029479Z",
"structure_string": "Rb2 Na1 Pr1 F6\n1.0\n0.000000 4.619349 4.619349\n4.619349 0.000000 4.619349\n4.619349 4.619349 0.000000\nRb Na Pr F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.248903 0.248903 0.751097 F\n0.248903 0.751097 0.751097 F\n0.751097 0.751097 0.248903 F\n0.248903 0.751097 0.248903 F\n0.751097 0.248903 0.751097 F\n0.751097 0.248903 0.248903 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Pr",
"F"
],
"chemical_system": "F-Na-Pr-Rb",
"density": 3.7805266578790127,
"density_atomic": 0.05072565676527616,
"volume": 197.1388965208119,
"volume_molar": 11.871981841194037,
"formula_full": "Rb2 Na1 Pr1 F6",
"formula_reduced": "Rb2NaPrF6",
"formula_anonymous": "ABC2D6",
"energy": -54.52747056,
"energy_per_atom": -5.452747056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.75547056,
"band_gap": 6.1649,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.611000Z",
"spacegroup": 225
},
{
"id": "mp-1187558",
"created_at": "2022-09-04T14:46:16.864883Z",
"structure_string": "Tm1 F3\n1.0\n0.000000 2.751434 2.751434\n2.751434 0.000000 2.751434\n2.751434 2.751434 0.000000\nTm F\n1 3\ndirect\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 F\n0.750000 0.750000 0.750000 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tm",
"F"
],
"chemical_system": "F-Tm",
"density": 9.005640154699686,
"density_atomic": 0.09601800909375952,
"volume": 41.65885168577164,
"volume_molar": 6.271886718792002,
"formula_full": "Tm1 F3",
"formula_reduced": "TmF3",
"formula_anonymous": "AB3",
"energy": -26.62588431,
"energy_per_atom": -6.6564710775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.23988431,
"band_gap": 6.1669,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.709000Z",
"spacegroup": 225
},
{
"id": "mp-4556",
"created_at": "2022-09-04T14:45:24.092119Z",
"structure_string": "Li8 S4 O16\n1.0\n5.029462 0.000000 0.000000\n0.000000 8.381301 0.000000\n0.000000 2.605630 8.180744\nLi S O\n8 4 16\ndirect\n0.927556 0.065216 0.128961 Li\n0.427556 0.434784 0.871039 Li\n0.072444 0.934784 0.871039 Li\n0.572444 0.565216 0.128961 Li\n0.932393 0.305017 0.378681 Li\n0.432393 0.194983 0.621319 Li\n0.067607 0.694983 0.621319 Li\n0.567607 0.805017 0.378681 Li\n0.438856 0.191256 0.251416 S\n0.561144 0.808744 0.748584 S\n0.061144 0.691256 0.251416 S\n0.938856 0.308744 0.748584 S\n0.553480 0.227220 0.397804 O\n0.446520 0.772780 0.602196 O\n0.053480 0.272780 0.602196 O\n0.646907 0.336487 0.726536 O\n0.353093 0.663513 0.273464 O\n0.853093 0.836487 0.726536 O\n0.933096 0.539612 0.228823 O\n0.146907 0.163513 0.273464 O\n0.433096 0.960388 0.771177 O\n0.066904 0.460388 0.771177 O\n0.004018 0.837861 0.106168 O\n0.566904 0.039612 0.228823 O\n0.495982 0.337861 0.106168 O\n0.995982 0.162139 0.893832 O\n0.504018 0.662139 0.893832 O\n0.946520 0.727220 0.397804 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"S",
"O"
],
"chemical_system": "Li-O-S",
"density": 2.117664814614952,
"density_atomic": 0.08119555594692571,
"volume": 344.8464595562654,
"volume_molar": 7.416835428698134,
"formula_full": "Li8 S4 O16",
"formula_reduced": "Li2SO4",
"formula_anonymous": "AB2C4",
"energy": -175.70388737,
"energy_per_atom": -6.275138834642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.71188737,
"band_gap": 6.1674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.383000Z",
"spacegroup": 14
},
{
"id": "mp-985782",
"created_at": "2022-09-04T14:43:57.843382Z",
"structure_string": "H8 C4\n1.0\n2.563076 0.000000 0.000000\n0.000000 4.937789 0.000000\n0.000000 0.000000 7.178829\nH C\n8 4\ndirect\n0.250000 0.537104 0.693023 H\n0.750000 0.462896 0.306977 H\n0.750000 0.037104 0.806977 H\n0.250000 0.962896 0.193023 H\n0.250000 0.782142 0.514583 H\n0.750000 0.217858 0.485417 H\n0.750000 0.282142 0.985417 H\n0.250000 0.717858 0.014583 H\n0.250000 0.561569 0.540242 C\n0.750000 0.438431 0.459758 C\n0.750000 0.061569 0.959758 C\n0.250000 0.938431 0.040242 C\n",
"nsites": 12,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.025447100436641,
"density_atomic": 0.13207895544524878,
"volume": 90.85474638671268,
"volume_molar": 4.559500595457377,
"formula_full": "H8 C4",
"formula_reduced": "H2C",
"formula_anonymous": "AB2",
"energy": -66.06294411,
"energy_per_atom": -5.5052453425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.06294411,
"band_gap": 6.167999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.938000Z",
"spacegroup": 62
},
{
"id": "mp-979286",
"created_at": "2022-09-04T14:46:00.044267Z",
"structure_string": "Xe1\n1.0\n3.564170 -3.059918 0.000000\n3.564170 3.059918 0.000000\n0.937162 0.000000 4.603057\nXe\n1\ndirect\n0.500000 0.500000 0.500000 Xe\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Xe"
],
"chemical_system": "Xe",
"density": 2.17143144245685,
"density_atomic": 0.009959910887620821,
"volume": 100.40250472952529,
"volume_molar": 60.4638016137767,
"formula_full": "Xe1",
"formula_reduced": "Xe",
"formula_anonymous": "A",
"energy": -0.03016646,
"energy_per_atom": -0.03016646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.03016646,
"band_gap": 6.1713000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.249000Z",
"spacegroup": 166
},
{
"id": "mp-1208602",
"created_at": "2022-09-04T14:47:07.154258Z",
"structure_string": "Sr2 Zr2 F12\n1.0\n3.843999 -5.550670 0.000000\n3.843999 5.550670 0.000000\n0.000000 0.000000 5.393370\nSr Zr F\n2 2 12\ndirect\n0.250000 0.750000 0.457501 Sr\n0.750000 0.250000 0.542499 Sr\n0.750000 0.750000 0.000000 Zr\n0.250000 0.250000 0.000000 Zr\n0.682638 0.939451 0.260435 F\n0.317362 0.060549 0.739565 F\n0.817362 0.560549 0.260435 F\n0.560549 0.817362 0.739565 F\n0.182638 0.439451 0.739565 F\n0.439451 0.182638 0.260435 F\n0.939451 0.682638 0.739565 F\n0.060549 0.317362 0.260435 F\n0.424086 0.575914 0.156831 F\n0.575914 0.424086 0.843169 F\n0.075914 0.924086 0.156831 F\n0.924086 0.075914 0.843169 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Zr",
"F"
],
"chemical_system": "F-Sr-Zr",
"density": 4.225541093379311,
"density_atomic": 0.06951861281828005,
"volume": 230.15418966750113,
"volume_molar": 8.662630791758934,
"formula_full": "Sr2 Zr2 F12",
"formula_reduced": "SrZrF6",
"formula_anonymous": "ABC6",
"energy": -109.57971059,
"energy_per_atom": -6.848731911875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.03571059,
"band_gap": 6.1738,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.414000Z",
"spacegroup": 67
},
{
"id": "mp-556214",
"created_at": "2022-09-04T14:39:20.809506Z",
"structure_string": "Ca8 B32 O56\n1.0\n9.971073 0.000000 0.000000\n0.000000 7.914917 0.000000\n0.000000 7.485635 12.479140\nCa B O\n8 32 56\ndirect\n0.115010 0.488595 0.844882 Ca\n0.917287 0.857712 0.437500 Ca\n0.884990 0.511405 0.155118 Ca\n0.417287 0.142288 0.062500 Ca\n0.582713 0.857712 0.937500 Ca\n0.384990 0.488595 0.344882 Ca\n0.615010 0.511405 0.655118 Ca\n0.082713 0.142288 0.562500 Ca\n0.671493 0.224592 0.368949 B\n0.569421 0.416165 0.182078 B\n0.171493 0.775408 0.131051 B\n0.708616 0.369306 0.052605 B\n0.208616 0.630694 0.447395 B\n0.291384 0.630694 0.947395 B\n0.430579 0.583835 0.817922 B\n0.914489 0.209078 0.035632 B\n0.414489 0.790922 0.464368 B\n0.392302 0.199190 0.653609 B\n0.069421 0.583835 0.317922 B\n0.109761 0.275210 0.302946 B\n0.320874 0.276463 0.208900 B\n0.390239 0.275210 0.802946 B\n0.609761 0.724790 0.197054 B\n0.085511 0.790922 0.964368 B\n0.328507 0.775408 0.631051 B\n0.890239 0.724790 0.697054 B\n0.107698 0.199190 0.153609 B\n0.679126 0.723537 0.791100 B\n0.820874 0.723537 0.291100 B\n0.930579 0.416165 0.682078 B\n0.791384 0.369306 0.552605 B\n0.828507 0.224592 0.868949 B\n0.607698 0.800810 0.346391 B\n0.708442 0.062380 0.041639 B\n0.208442 0.937620 0.458361 B\n0.179126 0.276463 0.708900 B\n0.585511 0.209078 0.535632 B\n0.791558 0.062380 0.541639 B\n0.892302 0.800810 0.846391 B\n0.291558 0.937620 0.958361 B\n0.553368 0.809519 0.428896 O\n0.423539 0.718220 0.582936 O\n0.720203 0.111718 0.927584 O\n0.026658 0.426680 0.302269 O\n0.053368 0.190481 0.071104 O\n0.748234 0.812679 0.338522 O\n0.668404 0.282088 0.262367 O\n0.336184 0.966922 0.408427 O\n0.653634 0.374488 0.545348 O\n0.147816 0.496698 0.423776 O\n0.526658 0.573320 0.197731 O\n0.038788 0.229337 0.225942 O\n0.047807 0.303582 0.678732 O\n0.388032 0.101297 0.910848 O\n0.748093 0.654892 0.735185 O\n0.163816 0.966922 0.908427 O\n0.153634 0.625512 0.954652 O\n0.251766 0.187321 0.661478 O\n0.352184 0.496698 0.923776 O\n0.461212 0.229337 0.725942 O\n0.473342 0.426680 0.802269 O\n0.952193 0.696418 0.321268 O\n0.363746 0.763623 0.959918 O\n0.248234 0.187321 0.161478 O\n0.331596 0.717912 0.737633 O\n0.888032 0.898703 0.589152 O\n0.779797 0.111718 0.427584 O\n0.636254 0.236377 0.040082 O\n0.076461 0.718220 0.082936 O\n0.452193 0.303582 0.178732 O\n0.973342 0.573320 0.697731 O\n0.751907 0.654892 0.235185 O\n0.836184 0.033078 0.091573 O\n0.831596 0.282088 0.762367 O\n0.663816 0.033078 0.591573 O\n0.961212 0.770663 0.774058 O\n0.251907 0.345108 0.264815 O\n0.168404 0.717912 0.237633 O\n0.576461 0.281780 0.417064 O\n0.446632 0.190481 0.571104 O\n0.611968 0.898703 0.089152 O\n0.111968 0.101297 0.410848 O\n0.547807 0.696418 0.821268 O\n0.946632 0.809519 0.928896 O\n0.923539 0.281780 0.917064 O\n0.751766 0.812679 0.838522 O\n0.538788 0.770663 0.274058 O\n0.346366 0.625512 0.454652 O\n0.647816 0.503302 0.076224 O\n0.220203 0.888282 0.572416 O\n0.852184 0.503302 0.576224 O\n0.863746 0.236377 0.540082 O\n0.248093 0.345108 0.764815 O\n0.136254 0.763623 0.459918 O\n0.279797 0.888282 0.072416 O\n0.846366 0.374488 0.045348 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Ca",
"B",
"O"
],
"chemical_system": "B-Ca-O",
"density": 2.6345593741883406,
"density_atomic": 0.09747613825727634,
"volume": 984.8564142602751,
"volume_molar": 6.178066619858591,
"formula_full": "Ca8 B32 O56",
"formula_reduced": "CaB4O7",
"formula_anonymous": "AB4C7",
"energy": -797.30769885,
"energy_per_atom": -8.3052885296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -758.83569885,
"band_gap": 6.1768,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.383000Z",
"spacegroup": 14
},
{
"id": "mp-639748",
"created_at": "2022-09-04T14:47:58.588234Z",
"structure_string": "Si36 O72\n1.0\n8.717017 0.000000 0.000000\n0.000000 14.848445 0.000000\n0.000000 0.000000 19.150930\nSi O\n36 72\ndirect\n0.795659 0.631571 0.648671 Si\n0.704341 0.131571 0.351329 Si\n0.795659 0.368429 0.851329 Si\n0.704341 0.868429 0.148671 Si\n0.204341 0.368429 0.351329 Si\n0.295659 0.868429 0.648671 Si\n0.204341 0.631571 0.148671 Si\n0.295659 0.131571 0.851329 Si\n0.580431 0.492322 0.601092 Si\n0.919569 0.992322 0.398908 Si\n0.580431 0.507678 0.898908 Si\n0.919569 0.007678 0.101092 Si\n0.419569 0.507678 0.398908 Si\n0.080431 0.007678 0.601092 Si\n0.419569 0.492322 0.101092 Si\n0.080431 0.992322 0.898908 Si\n0.409475 0.219068 0.410032 Si\n0.090525 0.719068 0.589968 Si\n0.409475 0.780932 0.089968 Si\n0.090525 0.280932 0.910032 Si\n0.590525 0.780932 0.589968 Si\n0.909475 0.280932 0.410032 Si\n0.590525 0.219068 0.910032 Si\n0.909475 0.719068 0.089968 Si\n0.621101 0.370835 0.474557 Si\n0.878899 0.870835 0.525443 Si\n0.621101 0.629165 0.025443 Si\n0.878899 0.129165 0.974557 Si\n0.378899 0.629165 0.525443 Si\n0.121101 0.129165 0.474557 Si\n0.378899 0.370835 0.974557 Si\n0.121101 0.870835 0.025443 Si\n0.827982 0.000000 0.250000 Si\n0.672018 0.500000 0.750000 Si\n0.172018 0.000000 0.750000 Si\n0.327982 0.500000 0.250000 Si\n0.728149 0.559900 0.590965 O\n0.771851 0.059900 0.409035 O\n0.728149 0.440100 0.909035 O\n0.771851 0.940100 0.090965 O\n0.271851 0.440100 0.409035 O\n0.228149 0.940100 0.590965 O\n0.271851 0.559900 0.090965 O\n0.228149 0.059900 0.909035 O\n0.606997 0.400813 0.556329 O\n0.893003 0.900813 0.443671 O\n0.606997 0.599187 0.943671 O\n0.893003 0.099187 0.056329 O\n0.393003 0.599187 0.443671 O\n0.106997 0.099187 0.556329 O\n0.393003 0.400813 0.056329 O\n0.106997 0.900813 0.943671 O\n0.506420 0.286481 0.460390 O\n0.993580 0.786481 0.539610 O\n0.506420 0.713519 0.039610 O\n0.993580 0.213519 0.960390 O\n0.493580 0.713519 0.539610 O\n0.006420 0.213519 0.460390 O\n0.493580 0.286481 0.960390 O\n0.006420 0.786481 0.039610 O\n0.307540 0.276589 0.353919 O\n0.192460 0.776589 0.646081 O\n0.307540 0.723411 0.146081 O\n0.192460 0.223411 0.853919 O\n0.692460 0.723411 0.646081 O\n0.807540 0.223411 0.353919 O\n0.692460 0.276589 0.853919 O\n0.807540 0.776589 0.146081 O\n0.779773 0.584702 0.725651 O\n0.720227 0.084702 0.274349 O\n0.779773 0.415298 0.774349 O\n0.720227 0.915298 0.225651 O\n0.220227 0.415298 0.274349 O\n0.279773 0.915298 0.725651 O\n0.220227 0.584702 0.225651 O\n0.279773 0.084702 0.774349 O\n0.564449 0.468794 0.684296 O\n0.935551 0.968794 0.315704 O\n0.564449 0.531206 0.815704 O\n0.935551 0.031206 0.184296 O\n0.435551 0.531206 0.315704 O\n0.064449 0.031206 0.684296 O\n0.435551 0.468794 0.184296 O\n0.064449 0.968794 0.815704 O\n0.574592 0.456128 0.424764 O\n0.925408 0.956128 0.575236 O\n0.574592 0.543872 0.075236 O\n0.925408 0.043872 0.924764 O\n0.425408 0.543872 0.575236 O\n0.074592 0.043872 0.424764 O\n0.425408 0.456128 0.924764 O\n0.074592 0.956128 0.075236 O\n0.973856 0.653505 0.632615 O\n0.526144 0.153505 0.367385 O\n0.973856 0.346495 0.867385 O\n0.526144 0.846495 0.132615 O\n0.026144 0.346495 0.367385 O\n0.473856 0.846495 0.632615 O\n0.026144 0.653505 0.132615 O\n0.473856 0.153505 0.867385 O\n0.296978 0.157847 0.458175 O\n0.203022 0.657847 0.541825 O\n0.296978 0.842153 0.041825 O\n0.203022 0.342153 0.958175 O\n0.703022 0.842153 0.541825 O\n0.796978 0.342153 0.458175 O\n0.703022 0.157847 0.958175 O\n0.796978 0.657847 0.041825 O\n",
"nsites": 108,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.4490182911344476,
"density_atomic": 0.0435697450883603,
"volume": 2478.784298163184,
"volume_molar": 13.821840701126392,
"formula_full": "Si36 O72",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -901.0059665900002,
"energy_per_atom": -8.342647838796298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -851.54196659,
"band_gap": 6.1775,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0075052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.902000Z",
"spacegroup": 60
},
{
"id": "mp-6899",
"created_at": "2022-09-04T14:42:50.252471Z",
"structure_string": "Ca4 Be4 P4 O16 F4\n1.0\n7.751279 0.000000 0.000000\n0.000000 4.821464 0.000000\n0.000000 0.160736 9.810974\nCa Be P O F\n4 4 4 16 4\ndirect\n0.388911 0.995886 0.169208 Ca\n0.888911 0.004114 0.330792 Ca\n0.611089 0.004114 0.830792 Ca\n0.111089 0.995886 0.669208 Ca\n0.086376 0.541548 0.162576 Be\n0.586376 0.458452 0.337424 Be\n0.913624 0.458452 0.837424 Be\n0.413624 0.541548 0.662576 Be\n0.230495 0.472582 0.418736 P\n0.730495 0.527418 0.081264 P\n0.269505 0.472582 0.918736 P\n0.769505 0.527418 0.581264 P\n0.845329 0.322965 0.692333 O\n0.893427 0.660245 0.146984 O\n0.606573 0.660245 0.646984 O\n0.106573 0.339755 0.853016 O\n0.654671 0.322965 0.192333 O\n0.282251 0.647008 0.544232 O\n0.345329 0.677035 0.807667 O\n0.393427 0.339755 0.353016 O\n0.396483 0.243589 0.960183 O\n0.896483 0.756411 0.539817 O\n0.217749 0.647008 0.044232 O\n0.103517 0.243589 0.460183 O\n0.603517 0.756411 0.039817 O\n0.782251 0.352992 0.955768 O\n0.717749 0.352992 0.455768 O\n0.154671 0.677035 0.307667 O\n0.591923 0.785286 0.325018 F\n0.908077 0.785286 0.825018 F\n0.408077 0.214714 0.674982 F\n0.091923 0.214714 0.174982 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Ca",
"Be",
"P",
"O",
"F"
],
"chemical_system": "Be-Ca-F-O-P",
"density": 2.9538739836406815,
"density_atomic": 0.08727413557231176,
"volume": 366.6607499479169,
"volume_molar": 6.900258272979745,
"formula_full": "Ca4 Be4 P4 O16 F4",
"formula_reduced": "CaBePO4F",
"formula_anonymous": "ABCDE4",
"energy": -237.69741279,
"energy_per_atom": -7.4280441496875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.85741279,
"band_gap": 6.1785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.358000Z",
"spacegroup": 14
},
{
"id": "mp-730190",
"created_at": "2022-09-04T14:40:06.750018Z",
"structure_string": "H32 N8 F8\n1.0\n6.017088 -4.279252 0.000000\n6.017088 4.279252 0.000000\n2.973757 0.000000 6.758263\nH N F\n32 8 8\ndirect\n0.804258 0.804258 0.804258 H\n0.304258 0.304258 0.304258 H\n0.624849 0.844722 0.682279 H\n0.682279 0.624849 0.844722 H\n0.844722 0.682279 0.624849 H\n0.182279 0.344722 0.124849 H\n0.124849 0.182279 0.344722 H\n0.344722 0.124849 0.182279 H\n0.656571 0.239784 0.146574 H\n0.146574 0.656571 0.239784 H\n0.239784 0.146574 0.656571 H\n0.646574 0.739784 0.156571 H\n0.156571 0.646574 0.739784 H\n0.739784 0.156571 0.646574 H\n0.607136 0.043287 0.340238 H\n0.340238 0.607136 0.043287 H\n0.043287 0.340238 0.607136 H\n0.840238 0.543287 0.107136 H\n0.107136 0.840238 0.543287 H\n0.543287 0.107136 0.840238 H\n0.788125 0.011548 0.122161 H\n0.122161 0.788125 0.011548 H\n0.011548 0.122161 0.788125 H\n0.622161 0.511548 0.288125 H\n0.288125 0.622161 0.511548 H\n0.511548 0.288125 0.622161 H\n0.819662 0.101638 0.296093 H\n0.296093 0.819662 0.101638 H\n0.101638 0.296093 0.819662 H\n0.796093 0.601638 0.319662 H\n0.319662 0.796093 0.601638 H\n0.601638 0.319662 0.796093 H\n0.741191 0.741191 0.741191 N\n0.241191 0.241191 0.241191 N\n0.718389 0.098655 0.225563 N\n0.225563 0.718389 0.098655 N\n0.098655 0.225563 0.718389 N\n0.725563 0.598655 0.218389 N\n0.218389 0.725563 0.598655 N\n0.598655 0.218389 0.725563 N\n0.919624 0.919624 0.919624 F\n0.419624 0.419624 0.419624 F\n0.445002 0.965563 0.568371 F\n0.568371 0.445002 0.965563 F\n0.965563 0.568371 0.445002 F\n0.068371 0.465563 0.945002 F\n0.945002 0.068371 0.465563 F\n0.465563 0.945002 0.068371 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"H",
"N",
"F"
],
"chemical_system": "F-H-N",
"density": 1.4136893046430448,
"density_atomic": 0.1379183103132071,
"volume": 348.0321060415682,
"volume_molar": 4.366454857461605,
"formula_full": "H32 N8 F8",
"formula_reduced": "H4NF",
"formula_anonymous": "ABC4",
"energy": -240.24011621,
"energy_per_atom": -5.005002421041667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.65611621,
"band_gap": 6.1796,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.734000Z",
"spacegroup": 161
},
{
"id": "mp-1019778",
"created_at": "2022-09-04T14:47:30.915136Z",
"structure_string": "K8 Li12 B4 P16 O56\n1.0\n7.084559 -12.199226 0.000000\n7.084559 12.199226 0.000000\n0.000000 0.000000 7.000452\nK Li B P O\n8 12 4 16 56\ndirect\n0.591980 0.091980 0.750000 K\n0.908020 0.408020 0.250000 K\n0.408020 0.908020 0.250000 K\n0.091980 0.591980 0.750000 K\n0.608970 0.608970 0.698263 K\n0.391030 0.391030 0.301737 K\n0.891030 0.891030 0.198263 K\n0.108970 0.108970 0.801737 K\n0.629649 0.898662 0.974172 Li\n0.101338 0.370351 0.025828 Li\n0.601338 0.870351 0.474172 Li\n0.129649 0.398662 0.525828 Li\n0.370351 0.101338 0.025828 Li\n0.898662 0.629649 0.974172 Li\n0.398662 0.129649 0.525828 Li\n0.870351 0.601338 0.474172 Li\n0.882156 0.117844 0.000000 Li\n0.382156 0.617844 0.500000 Li\n0.117844 0.882156 0.000000 Li\n0.617844 0.382156 0.500000 Li\n0.881147 0.118853 0.500000 B\n0.381147 0.618853 0.000000 B\n0.118853 0.881147 0.500000 B\n0.618853 0.381147 0.000000 B\n0.799901 0.923662 0.697061 P\n0.076338 0.200099 0.302939 P\n0.576338 0.700099 0.197061 P\n0.299901 0.423662 0.802939 P\n0.200099 0.076338 0.302939 P\n0.923662 0.799901 0.697061 P\n0.423662 0.299901 0.802939 P\n0.700099 0.576338 0.197061 P\n0.404157 0.784442 0.757236 P\n0.215558 0.595843 0.242764 P\n0.715558 0.095843 0.257236 P\n0.904157 0.284442 0.742764 P\n0.595843 0.215558 0.242764 P\n0.784442 0.404157 0.757236 P\n0.284442 0.904157 0.742764 P\n0.095843 0.715558 0.257236 P\n0.864597 0.983457 0.870023 O\n0.016543 0.135403 0.129977 O\n0.516543 0.635403 0.370023 O\n0.364597 0.483457 0.629977 O\n0.135403 0.016543 0.129977 O\n0.983457 0.864597 0.870023 O\n0.483457 0.364597 0.629977 O\n0.635403 0.516543 0.370023 O\n0.832642 0.998612 0.513254 O\n0.001388 0.167358 0.486746 O\n0.501388 0.667358 0.013254 O\n0.332642 0.498612 0.986746 O\n0.167358 0.001388 0.486746 O\n0.998612 0.832642 0.513254 O\n0.498612 0.332642 0.986746 O\n0.667358 0.501388 0.013254 O\n0.831274 0.831274 0.629202 O\n0.168726 0.168726 0.370798 O\n0.668726 0.668726 0.129202 O\n0.331274 0.331274 0.870798 O\n0.676445 0.861811 0.716501 O\n0.138189 0.323555 0.283499 O\n0.638189 0.823555 0.216501 O\n0.176445 0.361811 0.783499 O\n0.323555 0.138189 0.283499 O\n0.861811 0.676445 0.716501 O\n0.361811 0.176445 0.783499 O\n0.823555 0.638189 0.216501 O\n0.481397 0.868403 0.897618 O\n0.131597 0.518603 0.102382 O\n0.631597 0.018603 0.397618 O\n0.981397 0.368403 0.602382 O\n0.518603 0.131597 0.102382 O\n0.868403 0.481397 0.897618 O\n0.368403 0.981397 0.602382 O\n0.018603 0.631597 0.397618 O\n0.291811 0.791811 0.750000 O\n0.208189 0.708189 0.250000 O\n0.708189 0.208189 0.250000 O\n0.791811 0.291811 0.750000 O\n0.355562 0.661965 0.826906 O\n0.338035 0.644438 0.173094 O\n0.838035 0.144438 0.326906 O\n0.855562 0.161965 0.673094 O\n0.644438 0.338035 0.173094 O\n0.661965 0.355562 0.826906 O\n0.161965 0.855562 0.673094 O\n0.144438 0.838035 0.326906 O\n0.443170 0.789027 0.553909 O\n0.210973 0.556830 0.446091 O\n0.710973 0.056830 0.053909 O\n0.943170 0.289027 0.946091 O\n0.556830 0.210973 0.446091 O\n0.789027 0.443170 0.553909 O\n0.289027 0.943170 0.946091 O\n0.056830 0.710973 0.053909 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"K",
"Li",
"B",
"P",
"O"
],
"chemical_system": "B-K-Li-O-P",
"density": 2.5124949102686256,
"density_atomic": 0.07933595553025807,
"volume": 1210.0440381459375,
"volume_molar": 7.59068283699338,
"formula_full": "K8 Li12 B4 P16 O56",
"formula_reduced": "K2Li3B(P2O7)2",
"formula_anonymous": "AB2C3D4E14",
"energy": -685.90445327,
"energy_per_atom": -7.144838054895833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -647.43245327,
"band_gap": 6.1802,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.824000Z",
"spacegroup": 64
},
{
"id": "mp-554491",
"created_at": "2022-09-04T14:41:19.434019Z",
"structure_string": "Si2 C2 Cl6 F6\n1.0\n4.851028 6.039312 0.000000\n-4.851028 6.039312 0.000000\n0.000000 0.294393 6.476574\nSi C Cl F\n2 2 6 6\ndirect\n0.193379 0.193379 0.317548 Si\n0.806621 0.806621 0.682452 Si\n0.648975 0.648975 0.757897 C\n0.351025 0.351025 0.242103 C\n0.175450 0.175450 0.629969 Cl\n0.700462 0.045343 0.802925 Cl\n0.299538 0.954657 0.197075 Cl\n0.954657 0.299538 0.197075 Cl\n0.824550 0.824550 0.370031 Cl\n0.045343 0.700462 0.802925 Cl\n0.516670 0.289716 0.316233 F\n0.289716 0.516670 0.316233 F\n0.630953 0.630953 0.968257 F\n0.710284 0.483330 0.683767 F\n0.369047 0.369047 0.031743 F\n0.483330 0.710284 0.683767 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Si",
"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-Si",
"density": 1.7804963433468908,
"density_atomic": 0.04216221388627059,
"volume": 379.4867139367681,
"volume_molar": 14.283265049231696,
"formula_full": "Si2 C2 Cl6 F6",
"formula_reduced": "SiC(ClF)3",
"formula_anonymous": "ABC3D3",
"energy": -80.51171755,
"energy_per_atom": -5.031982346875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.05571755,
"band_gap": 6.1814,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.446000Z",
"spacegroup": 12
}
]
}