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=11540",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11538",
"results": [
{
"id": "mp-720230",
"created_at": "2022-09-04T14:47:35.590240Z",
"structure_string": "Ba8 Na6 Nd6 P12 O48 F4\n1.0\n9.827436 0.000000 0.000000\n-4.890357 8.545816 0.000000\n-0.012513 -0.021452 14.595824\nBa Na Nd P O F\n8 6 6 12 48 4\ndirect\n0.229903 0.252046 0.365655 Ba\n0.753465 0.981648 0.868518 Ba\n0.020950 0.770248 0.369328 Ba\n0.016292 0.765294 0.868532 Ba\n0.248417 0.021852 0.129706 Ba\n0.257135 0.023323 0.630377 Ba\n0.762524 0.746057 0.133012 Ba\n0.772242 0.755271 0.629317 Ba\n0.329250 0.662669 0.259233 Na\n0.329508 0.663467 0.759575 Na\n0.993461 0.266181 0.137677 Na\n0.990794 0.263970 0.641575 Na\n0.669481 0.329569 0.236708 Na\n0.673842 0.334184 0.736561 Na\n0.223362 0.241144 0.862384 Nd\n0.331982 0.666063 0.013164 Nd\n0.328784 0.660015 0.513548 Nd\n0.767141 0.996937 0.363784 Nd\n0.667989 0.332702 0.489871 Nd\n0.669286 0.331672 0.990034 Nd\n0.375310 0.403163 0.112434 P\n0.379221 0.410299 0.625188 P\n0.029222 0.615879 0.119886 P\n0.029757 0.615949 0.619758 P\n0.589549 0.970940 0.125847 P\n0.596007 0.975806 0.613432 P\n0.416796 0.025320 0.379449 P\n0.411374 0.038428 0.881259 P\n0.961976 0.369508 0.381803 P\n0.976118 0.376018 0.884075 P\n0.617989 0.593088 0.382289 P\n0.607314 0.582000 0.879106 P\n0.252892 0.300374 0.184550 O\n0.270298 0.315299 0.705988 O\n0.292542 0.378949 0.017076 O\n0.277420 0.376553 0.537288 O\n0.447680 0.581806 0.134916 O\n0.456502 0.590043 0.642218 O\n0.488600 0.637631 0.395569 O\n0.493344 0.646750 0.891551 O\n0.138440 0.492065 0.391181 O\n0.150630 0.506009 0.894937 O\n0.127489 0.535960 0.139582 O\n0.127688 0.535952 0.639829 O\n0.625924 0.898806 0.039713 O\n0.626246 0.912308 0.520764 O\n0.682201 0.955960 0.208084 O\n0.697776 0.962225 0.689128 O\n0.416948 0.866489 0.634020 O\n0.409875 0.866167 0.141880 O\n0.102921 0.716917 0.031592 O\n0.103925 0.717068 0.531353 O\n0.354899 0.847985 0.392256 O\n0.355832 0.862089 0.891472 O\n0.043817 0.732091 0.196180 O\n0.046622 0.733838 0.695515 O\n0.943038 0.250593 0.304646 O\n0.980896 0.261948 0.811325 O\n0.634600 0.143529 0.111549 O\n0.631924 0.147401 0.608249 O\n0.889936 0.267419 0.469508 O\n0.900532 0.281187 0.973242 O\n0.597594 0.116440 0.361845 O\n0.588507 0.134968 0.859051 O\n0.323969 0.047888 0.301575 O\n0.309076 0.059450 0.807071 O\n0.392153 0.104085 0.466377 O\n0.386406 0.112813 0.969439 O\n0.863234 0.449449 0.361002 O\n0.870848 0.446222 0.855676 O\n0.851900 0.498584 0.107619 O\n0.853279 0.497792 0.607158 O\n0.507611 0.360302 0.109887 O\n0.503976 0.358628 0.612929 O\n0.548280 0.418998 0.354218 O\n0.517364 0.401761 0.861226 O\n0.715917 0.612290 0.470324 O\n0.710237 0.606709 0.966504 O\n0.733216 0.711605 0.310863 O\n0.722435 0.674768 0.801270 O\n0.983962 0.993277 0.261148 F\n0.018901 0.007998 0.760458 F\n0.964382 0.991794 0.455501 F\n0.038877 0.032057 0.955010 F\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Nd",
"P",
"O",
"F"
],
"chemical_system": "Ba-F-Na-Nd-O-P",
"density": 4.49425950459865,
"density_atomic": 0.06852624050757998,
"volume": 1225.8077982653724,
"volume_molar": 8.788079887928282,
"formula_full": "Ba8 Na6 Nd6 P12 O48 F4",
"formula_reduced": "Ba4Na3Nd3P6(O12F)2",
"formula_anonymous": "A2B3C3D4E6F24",
"energy": -638.06719585,
"energy_per_atom": -7.596038045833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.24319585,
"band_gap": 4.8457,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.920000Z",
"spacegroup": 1
},
{
"id": "mp-28057",
"created_at": "2022-09-04T14:47:45.405750Z",
"structure_string": "Ba12 Bi24 S48\n1.0\n12.894806 -22.334460 0.000000\n12.894806 22.334460 0.000000\n0.000000 0.000000 4.164782\nBa Bi S\n12 24 48\ndirect\n0.772135 0.651436 0.750000 Ba\n0.120699 0.772135 0.250000 Ba\n0.651436 0.879301 0.250000 Ba\n0.348564 0.120699 0.750000 Ba\n0.879301 0.227865 0.750000 Ba\n0.227865 0.348564 0.250000 Ba\n0.678512 0.445593 0.750000 Ba\n0.232919 0.678512 0.250000 Ba\n0.445593 0.767081 0.250000 Ba\n0.554407 0.232919 0.750000 Ba\n0.767081 0.321488 0.750000 Ba\n0.321488 0.554407 0.250000 Ba\n0.152972 0.977358 0.750000 Bi\n0.175614 0.152972 0.250000 Bi\n0.977358 0.824386 0.250000 Bi\n0.022642 0.175614 0.750000 Bi\n0.824386 0.847028 0.750000 Bi\n0.847028 0.022642 0.250000 Bi\n0.541208 0.949969 0.750000 Bi\n0.591239 0.541208 0.250000 Bi\n0.949969 0.408761 0.250000 Bi\n0.050031 0.591239 0.750000 Bi\n0.408761 0.458792 0.750000 Bi\n0.458792 0.050031 0.250000 Bi\n0.352675 0.855977 0.750000 Bi\n0.496699 0.352675 0.250000 Bi\n0.855977 0.503301 0.250000 Bi\n0.144023 0.496699 0.750000 Bi\n0.503301 0.647325 0.750000 Bi\n0.647325 0.144023 0.250000 Bi\n0.726765 0.057896 0.750000 Bi\n0.668869 0.726765 0.250000 Bi\n0.057896 0.331131 0.250000 Bi\n0.942104 0.668869 0.750000 Bi\n0.331131 0.273235 0.750000 Bi\n0.273235 0.942104 0.250000 Bi\n0.936501 0.861482 0.750000 S\n0.075020 0.936501 0.250000 S\n0.861482 0.924980 0.250000 S\n0.138518 0.075020 0.750000 S\n0.924980 0.063499 0.750000 S\n0.063499 0.138518 0.250000 S\n0.693759 0.807737 0.750000 S\n0.886022 0.693759 0.250000 S\n0.807737 0.113978 0.250000 S\n0.192263 0.886022 0.750000 S\n0.113978 0.306241 0.750000 S\n0.306241 0.192263 0.250000 S\n0.343689 0.752131 0.750000 S\n0.591558 0.343689 0.250000 S\n0.752131 0.408442 0.250000 S\n0.247869 0.591558 0.750000 S\n0.408442 0.656311 0.750000 S\n0.656311 0.247869 0.250000 S\n0.367341 0.997749 0.750000 S\n0.369592 0.367341 0.250000 S\n0.547247 0.852854 0.750000 S\n0.997749 0.630408 0.250000 S\n0.630408 0.632659 0.750000 S\n0.632659 0.002251 0.250000 S\n0.749796 0.968510 0.750000 S\n0.781287 0.749796 0.250000 S\n0.968510 0.218713 0.250000 S\n0.031490 0.781287 0.750000 S\n0.218713 0.250204 0.750000 S\n0.250204 0.031490 0.250000 S\n0.910037 0.455062 0.750000 S\n0.454976 0.910037 0.250000 S\n0.455062 0.545024 0.250000 S\n0.544938 0.454976 0.750000 S\n0.545024 0.089963 0.750000 S\n0.089963 0.544938 0.250000 S\n0.174672 0.448741 0.250000 S\n0.725931 0.174672 0.750000 S\n0.448741 0.274069 0.750000 S\n0.551259 0.725931 0.250000 S\n0.274069 0.825328 0.250000 S\n0.825328 0.551259 0.750000 S\n0.452753 0.147146 0.250000 S\n0.305608 0.452753 0.750000 S\n0.147146 0.694392 0.750000 S\n0.852854 0.305608 0.250000 S\n0.694392 0.547247 0.250000 S\n0.002251 0.369592 0.750000 S\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"S"
],
"chemical_system": "Ba-Bi-S",
"density": 5.6778863416183265,
"density_atomic": 0.03501601723570228,
"volume": 2398.9021776683876,
"volume_molar": 17.198245932606618,
"formula_full": "Ba12 Bi24 S48",
"formula_reduced": "Ba(BiS2)2",
"formula_anonymous": "AB2C4",
"energy": -413.08209464,
"energy_per_atom": -4.917643983809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.93809464,
"band_gap": 0.9620000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.077982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.770000Z",
"spacegroup": 176
},
{
"id": "mp-1224778",
"created_at": "2022-09-04T14:47:37.039167Z",
"structure_string": "H40 S2 N16 O26\n1.0\n6.045960 0.000000 0.000000\n0.000000 10.032400 0.000000\n0.000000 0.793289 12.666857\nH S N O\n40 2 16 26\ndirect\n0.953086 0.842976 0.078007 H\n0.453086 0.157024 0.921993 H\n0.961428 0.176830 0.471793 H\n0.461428 0.823170 0.528207 H\n0.001371 0.998480 0.120486 H\n0.501371 0.001520 0.879514 H\n0.065886 0.573260 0.378890 H\n0.565886 0.426740 0.621110 H\n0.889848 0.654485 0.293693 H\n0.389848 0.345515 0.706307 H\n0.659291 0.397417 0.094983 H\n0.159291 0.602583 0.905017 H\n0.060548 0.828401 0.723482 H\n0.560548 0.171599 0.276518 H\n0.390545 0.345076 0.113990 H\n0.890545 0.654924 0.886010 H\n0.154315 0.298936 0.462215 H\n0.654315 0.701064 0.537785 H\n0.465262 0.417791 0.998151 H\n0.965262 0.582209 0.001849 H\n0.452802 0.511746 0.104572 H\n0.952802 0.488254 0.895428 H\n0.972472 0.497339 0.272882 H\n0.472472 0.502661 0.727118 H\n0.035033 0.986362 0.765452 H\n0.535033 0.013638 0.234548 H\n0.041784 0.252059 0.581576 H\n0.541784 0.747941 0.418424 H\n0.156312 0.623629 0.255644 H\n0.656312 0.376371 0.744356 H\n0.219695 0.900027 0.092769 H\n0.719695 0.099973 0.907231 H\n0.888282 0.336884 0.486673 H\n0.388282 0.663116 0.513327 H\n0.109230 0.960769 0.639388 H\n0.609230 0.039231 0.360612 H\n0.055564 0.971207 0.996169 H\n0.555564 0.028793 0.003831 H\n0.844560 0.929762 0.683532 H\n0.344560 0.070238 0.316468 H\n0.573193 0.755839 0.169178 S\n0.073193 0.244161 0.830822 S\n0.002483 0.257021 0.125945 N\n0.502483 0.742979 0.874055 N\n0.057767 0.926582 0.071780 N\n0.557767 0.073418 0.928220 N\n0.059758 0.608600 0.621339 N\n0.559758 0.391400 0.378661 N\n0.493679 0.418235 0.077926 N\n0.993679 0.581765 0.922074 N\n0.022241 0.587060 0.300437 N\n0.522241 0.412940 0.699563 N\n0.012667 0.925399 0.702575 N\n0.512667 0.074601 0.297425 N\n0.997656 0.943632 0.397549 N\n0.497656 0.056368 0.602451 N\n0.011667 0.265596 0.500798 N\n0.511667 0.734404 0.499202 N\n0.197170 0.212735 0.140169 O\n0.697170 0.787265 0.859831 O\n0.853151 0.617353 0.633058 O\n0.353151 0.382647 0.366942 O\n0.377325 0.666937 0.157341 O\n0.877325 0.333063 0.842659 O\n0.142036 0.555779 0.541188 O\n0.642036 0.444221 0.458812 O\n0.760817 0.710452 0.104409 O\n0.260817 0.289548 0.895591 O\n0.189375 0.652397 0.690001 O\n0.689375 0.347603 0.309999 O\n0.510190 0.896801 0.132590 O\n0.010190 0.103199 0.867410 O\n0.843006 0.176761 0.117573 O\n0.343006 0.823239 0.882427 O\n0.643360 0.753815 0.282308 O\n0.143360 0.246185 0.717692 O\n0.967218 0.382558 0.119721 O\n0.467218 0.617442 0.880279 O\n0.051394 0.040884 0.332774 O\n0.551394 0.959116 0.667226 O\n0.100155 0.835282 0.400267 O\n0.600155 0.164718 0.599733 O\n0.835203 0.960789 0.459982 O\n0.335203 0.039211 0.540018 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 1.6091542958985003,
"density_atomic": 0.10933024197193351,
"volume": 768.3144067454263,
"volume_molar": 5.508211315901013,
"formula_full": "H40 S2 N16 O26",
"formula_reduced": "H20SN8O13",
"formula_anonymous": "AB8C13D20",
"energy": -477.90066221,
"energy_per_atom": -5.689293597738096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.03866221,
"band_gap": 3.0575,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.615000Z",
"spacegroup": 4
},
{
"id": "mp-863420",
"created_at": "2022-09-04T14:46:57.497154Z",
"structure_string": "Rb16 H16 C12 O40\n1.0\n6.290333 0.000000 0.000000\n0.000000 12.468312 0.000000\n0.000000 0.000000 15.860520\nRb H C O\n16 16 12 40\ndirect\n0.189021 0.125116 0.623439 Rb\n0.189021 0.125116 0.876561 Rb\n0.179430 0.146934 0.127798 Rb\n0.179430 0.146934 0.372202 Rb\n0.679430 0.353066 0.627798 Rb\n0.679430 0.353066 0.872202 Rb\n0.689021 0.374884 0.376561 Rb\n0.689021 0.374884 0.123439 Rb\n0.310979 0.625116 0.876561 Rb\n0.310979 0.625116 0.623439 Rb\n0.320570 0.646934 0.127798 Rb\n0.320570 0.646934 0.372202 Rb\n0.820570 0.853066 0.872202 Rb\n0.820570 0.853066 0.627798 Rb\n0.810979 0.874884 0.123439 Rb\n0.810979 0.874884 0.376561 Rb\n0.705606 0.090859 0.592705 H\n0.705606 0.090859 0.907295 H\n0.628629 0.154558 0.199473 H\n0.628629 0.154558 0.300527 H\n0.128629 0.345442 0.699473 H\n0.128629 0.345442 0.800527 H\n0.205606 0.409141 0.092705 H\n0.205606 0.409141 0.407295 H\n0.794394 0.590859 0.907295 H\n0.794394 0.590859 0.592705 H\n0.871371 0.654558 0.199473 H\n0.871371 0.654558 0.300527 H\n0.371371 0.845442 0.699473 H\n0.371371 0.845442 0.800527 H\n0.294394 0.909141 0.092705 H\n0.294394 0.909141 0.407295 H\n0.719704 0.094420 0.750000 C\n0.660637 0.126728 0.028655 C\n0.660637 0.126728 0.471345 C\n0.160637 0.373272 0.528655 C\n0.160637 0.373272 0.971345 C\n0.219704 0.405580 0.250000 C\n0.780296 0.594420 0.750000 C\n0.839363 0.626728 0.028655 C\n0.839363 0.626728 0.471345 C\n0.339363 0.873272 0.528655 C\n0.339363 0.873272 0.971345 C\n0.280296 0.905580 0.250000 C\n0.880106 0.029652 0.750000 O\n0.757531 0.067009 0.532635 O\n0.757531 0.067009 0.967365 O\n0.721211 0.105295 0.103973 O\n0.721211 0.105295 0.396027 O\n0.635858 0.128711 0.679300 O\n0.635858 0.128711 0.820700 O\n0.568893 0.191347 0.250000 O\n0.523001 0.196060 0.008002 O\n0.523001 0.196060 0.491998 O\n0.023001 0.303940 0.508002 O\n0.023001 0.303940 0.991998 O\n0.068893 0.308653 0.750000 O\n0.135858 0.371289 0.179300 O\n0.135858 0.371289 0.320700 O\n0.221211 0.394705 0.603973 O\n0.221211 0.394705 0.896027 O\n0.257531 0.432991 0.032635 O\n0.257531 0.432991 0.467365 O\n0.380106 0.470348 0.250000 O\n0.619894 0.529652 0.750000 O\n0.742469 0.567009 0.967365 O\n0.742469 0.567009 0.532635 O\n0.778789 0.605295 0.103973 O\n0.778789 0.605295 0.396027 O\n0.864142 0.628711 0.820700 O\n0.864142 0.628711 0.679300 O\n0.931107 0.691347 0.250000 O\n0.976999 0.696060 0.008002 O\n0.976999 0.696060 0.491998 O\n0.476999 0.803940 0.508002 O\n0.476999 0.803940 0.991998 O\n0.431107 0.808653 0.750000 O\n0.364142 0.871289 0.179300 O\n0.364142 0.871289 0.320700 O\n0.278789 0.894705 0.896027 O\n0.278789 0.894705 0.603973 O\n0.242469 0.932991 0.032635 O\n0.242469 0.932991 0.467365 O\n0.119894 0.970348 0.250000 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Rb",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Rb",
"density": 2.8936953647919776,
"density_atomic": 0.06752748357811601,
"volume": 1243.937957540333,
"volume_molar": 8.91805890120808,
"formula_full": "Rb16 H16 C12 O40",
"formula_reduced": "Rb4H4C3O10",
"formula_anonymous": "A3B4C4D10",
"energy": -534.61039097,
"energy_per_atom": -6.364409416309524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.13039097,
"band_gap": 4.0445,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.024000Z",
"spacegroup": 62
},
{
"id": "mp-1238169",
"created_at": "2022-09-04T14:46:36.720539Z",
"structure_string": "Hg12 H16 I8 O48\n1.0\n13.888129 0.000000 0.000000\n0.000000 9.306275 0.000000\n0.000000 0.361493 10.052543\nHg H I O\n12 16 8 48\ndirect\n0.082022 0.036631 0.643597 Hg\n0.582022 0.963369 0.856403 Hg\n0.917978 0.963369 0.356403 Hg\n0.417978 0.036631 0.143597 Hg\n0.471758 0.205413 0.485366 Hg\n0.971758 0.794587 0.014634 Hg\n0.528242 0.794587 0.514634 Hg\n0.028242 0.205413 0.985366 Hg\n0.406557 0.652428 0.935108 Hg\n0.906557 0.347572 0.564892 Hg\n0.593443 0.347572 0.064892 Hg\n0.093443 0.652428 0.435108 Hg\n0.745548 0.907245 0.500883 H\n0.245548 0.092755 0.999117 H\n0.254452 0.092755 0.499117 H\n0.754452 0.907245 0.000883 H\n0.343368 0.211762 0.817116 H\n0.843368 0.788238 0.682884 H\n0.656632 0.788238 0.182884 H\n0.156632 0.211762 0.317116 H\n0.278242 0.642342 0.498189 H\n0.778242 0.357658 0.001811 H\n0.721758 0.357658 0.501811 H\n0.221758 0.642342 0.998189 H\n0.161576 0.843900 0.957979 H\n0.661576 0.156100 0.542021 H\n0.838424 0.156100 0.042021 H\n0.338424 0.843900 0.457979 H\n0.840307 0.033463 0.794610 I\n0.340307 0.966537 0.705390 I\n0.159693 0.966537 0.205390 I\n0.659693 0.033463 0.294610 I\n0.119609 0.516348 0.778654 I\n0.619609 0.483652 0.721346 I\n0.880391 0.483652 0.221346 I\n0.380391 0.516348 0.278654 I\n0.468880 0.040158 0.656379 O\n0.968880 0.959842 0.843621 O\n0.531120 0.959842 0.343621 O\n0.031120 0.040158 0.156379 O\n0.306969 0.113922 0.562976 O\n0.806969 0.886078 0.937024 O\n0.693031 0.886078 0.437024 O\n0.193031 0.113922 0.062976 O\n0.699784 0.079258 0.786216 O\n0.199784 0.920742 0.713784 O\n0.300216 0.920742 0.213784 O\n0.800216 0.079258 0.286216 O\n0.950644 0.128338 0.596991 O\n0.450644 0.871662 0.903009 O\n0.049356 0.871662 0.403009 O\n0.549356 0.128338 0.096991 O\n0.319635 0.116038 0.845013 O\n0.819635 0.883962 0.654987 O\n0.680365 0.883962 0.154987 O\n0.180365 0.116038 0.345013 O\n0.857942 0.194666 0.953796 O\n0.357942 0.805334 0.546204 O\n0.142058 0.805334 0.046204 O\n0.642058 0.194666 0.453796 O\n0.118799 0.323569 0.832195 O\n0.618799 0.676431 0.667805 O\n0.881201 0.676431 0.167805 O\n0.381201 0.323569 0.332195 O\n0.042234 0.503218 0.627088 O\n0.542234 0.496782 0.872912 O\n0.957766 0.496782 0.372912 O\n0.457766 0.503218 0.127088 O\n0.285379 0.398250 0.635019 O\n0.785379 0.601750 0.864981 O\n0.714621 0.601750 0.364981 O\n0.214621 0.398250 0.135019 O\n0.032161 0.590786 0.889159 O\n0.532161 0.409214 0.610841 O\n0.967839 0.409214 0.110841 O\n0.467839 0.590786 0.389159 O\n0.254759 0.579225 0.935641 O\n0.754759 0.420775 0.564359 O\n0.745241 0.420775 0.064359 O\n0.245241 0.579225 0.435641 O\n0.149977 0.409299 0.219201 O\n0.649977 0.590701 0.280799 O\n0.850023 0.590701 0.780799 O\n0.350023 0.409299 0.719201 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Hg",
"H",
"I",
"O"
],
"chemical_system": "H-Hg-I-O",
"density": 5.376077844899195,
"density_atomic": 0.0646522618199409,
"volume": 1299.2584889596487,
"volume_molar": 9.314663695404656,
"formula_full": "Hg12 H16 I8 O48",
"formula_reduced": "Hg3H4(IO6)2",
"formula_anonymous": "A2B3C4D12",
"energy": -371.91961184,
"energy_per_atom": -4.427614426666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.94361184,
"band_gap": 0.8314999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0001617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.476000Z",
"spacegroup": 14
},
{
"id": "mp-1204151",
"created_at": "2022-09-04T14:46:42.617799Z",
"structure_string": "Na8 Ce4 H8 C20 O44\n1.0\n11.723022 0.000000 0.000000\n0.000000 7.899702 0.000000\n0.000000 5.595982 11.795325\nNa Ce H C O\n8 4 8 20 44\ndirect\n0.794892 0.784740 0.574462 Na\n0.705108 0.784740 0.074462 Na\n0.205108 0.215260 0.425538 Na\n0.294892 0.215260 0.925538 Na\n0.188280 0.219606 0.166035 Na\n0.311720 0.219606 0.666035 Na\n0.811720 0.780394 0.833965 Na\n0.688280 0.780394 0.333965 Na\n0.814640 0.298045 0.826273 Ce\n0.685360 0.298045 0.326273 Ce\n0.185360 0.701955 0.173727 Ce\n0.314640 0.701955 0.673727 Ce\n0.930477 0.798091 0.366496 H\n0.569523 0.798091 0.866496 H\n0.069523 0.201909 0.633504 H\n0.430477 0.201909 0.133504 H\n0.909547 0.993849 0.365240 H\n0.590453 0.993849 0.865240 H\n0.090453 0.006151 0.634760 H\n0.409547 0.006151 0.134760 H\n0.026734 0.081932 0.009907 C\n0.473266 0.081932 0.509907 C\n0.973266 0.918068 0.990093 C\n0.526734 0.918068 0.490093 C\n0.078596 0.413606 0.738844 C\n0.421404 0.413606 0.238844 C\n0.921404 0.586394 0.261156 C\n0.578596 0.586394 0.761156 C\n0.032049 0.604412 0.727111 C\n0.467951 0.604412 0.227111 C\n0.967951 0.395588 0.272889 C\n0.532049 0.395588 0.772889 C\n0.756783 0.388728 0.552358 C\n0.743217 0.388728 0.052358 C\n0.243217 0.611272 0.447642 C\n0.256783 0.611272 0.947642 C\n0.778403 0.176313 0.602588 C\n0.721597 0.176313 0.102588 C\n0.221597 0.823687 0.397412 C\n0.278403 0.823687 0.897412 C\n0.977777 0.238426 0.966338 O\n0.522223 0.238426 0.466338 O\n0.022223 0.761574 0.033662 O\n0.477777 0.761574 0.533662 O\n0.117923 0.044519 0.069237 O\n0.382077 0.044519 0.569237 O\n0.882077 0.955481 0.930763 O\n0.617923 0.955481 0.430763 O\n0.005692 0.296166 0.735877 O\n0.494308 0.296166 0.235877 O\n0.994308 0.703834 0.264123 O\n0.505692 0.703834 0.764123 O\n0.185443 0.389198 0.747856 O\n0.314557 0.389198 0.247856 O\n0.814557 0.610802 0.252144 O\n0.685443 0.610802 0.752144 O\n0.926016 0.612942 0.745802 O\n0.573984 0.612942 0.245802 O\n0.073984 0.387058 0.254198 O\n0.426016 0.387058 0.754198 O\n0.102227 0.739650 0.697368 O\n0.397773 0.739650 0.197368 O\n0.897773 0.260350 0.302632 O\n0.602227 0.260350 0.802632 O\n0.781530 0.470830 0.614007 O\n0.718470 0.470830 0.114007 O\n0.218470 0.529170 0.385993 O\n0.281530 0.529170 0.885993 O\n0.717230 0.466537 0.452701 O\n0.782770 0.466537 0.952701 O\n0.282770 0.533463 0.547299 O\n0.217230 0.533463 0.047299 O\n0.797538 0.094780 0.708404 O\n0.702462 0.094780 0.208404 O\n0.202462 0.905220 0.291596 O\n0.297538 0.905220 0.791596 O\n0.776133 0.101624 0.533960 O\n0.723867 0.101624 0.033960 O\n0.223867 0.898376 0.466040 O\n0.276133 0.898376 0.966040 O\n0.886912 0.861166 0.404508 O\n0.613088 0.861166 0.904508 O\n0.113088 0.138834 0.595492 O\n0.386912 0.138834 0.095492 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Na",
"Ce",
"H",
"C",
"O"
],
"chemical_system": "C-Ce-H-Na-O",
"density": 2.5791516410063915,
"density_atomic": 0.07689871553482545,
"volume": 1092.3459438273524,
"volume_molar": 7.831263133742107,
"formula_full": "Na8 Ce4 H8 C20 O44",
"formula_reduced": "Na2CeH2C5O11",
"formula_anonymous": "AB2C2D5E11",
"energy": -632.4874854899999,
"energy_per_atom": -7.529612922499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.82748549,
"band_gap": 0.2017000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3279526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.005000Z",
"spacegroup": 14
},
{
"id": "mp-780864",
"created_at": "2022-09-04T14:46:42.518027Z",
"structure_string": "Li4 Mn8 P8 H20 O44\n1.0\n9.803166 0.000000 0.000000\n0.000000 9.139333 0.000000\n0.000000 6.962220 9.574784\nLi Mn P H O\n4 8 8 20 44\ndirect\n0.696571 0.442484 0.013566 Li\n0.803429 0.442484 0.513566 Li\n0.196571 0.557516 0.486434 Li\n0.303429 0.557516 0.986434 Li\n0.720582 0.709171 0.087646 Mn\n0.920924 0.038999 0.094048 Mn\n0.220582 0.290829 0.412354 Mn\n0.420924 0.961001 0.405952 Mn\n0.579076 0.038999 0.594048 Mn\n0.779418 0.709171 0.587646 Mn\n0.079076 0.961001 0.905952 Mn\n0.279418 0.290829 0.912354 Mn\n0.024871 0.645428 0.219092 P\n0.157836 0.178607 0.204094 P\n0.524871 0.354572 0.280908 P\n0.657836 0.821393 0.295906 P\n0.342164 0.178607 0.704094 P\n0.475129 0.645428 0.719092 P\n0.842164 0.821393 0.795906 P\n0.975129 0.354572 0.780908 P\n0.454035 0.842202 0.037448 H\n0.346071 0.669646 0.208705 H\n0.223625 0.954211 0.076179 H\n0.497818 0.083157 0.118104 H\n0.846071 0.330354 0.291295 H\n0.894690 0.181219 0.271462 H\n0.394690 0.818781 0.228538 H\n0.997818 0.916843 0.381896 H\n0.723625 0.045789 0.423821 H\n0.954035 0.157798 0.462552 H\n0.045965 0.842202 0.537448 H\n0.276375 0.954211 0.576179 H\n0.002182 0.083157 0.618104 H\n0.605310 0.181219 0.771462 H\n0.105310 0.818781 0.728538 H\n0.153929 0.669646 0.708705 H\n0.502182 0.916843 0.881896 H\n0.776375 0.045789 0.923821 H\n0.653929 0.330354 0.791295 H\n0.545965 0.157798 0.962552 H\n0.098361 0.716640 0.078098 O\n0.479977 0.173974 0.018478 O\n0.341476 0.800969 0.166400 O\n0.220030 0.319881 0.056111 O\n0.166364 0.060027 0.999957 O\n0.641273 0.717266 0.230756 O\n0.625161 0.475451 0.156978 O\n0.891166 0.547339 0.233950 O\n0.391166 0.452661 0.266050 O\n0.125161 0.524549 0.343022 O\n0.008063 0.132436 0.189038 O\n0.141273 0.282734 0.269244 O\n0.740900 0.995135 0.207885 O\n0.493653 0.197760 0.267899 O\n0.841476 0.199031 0.333600 O\n0.993653 0.802240 0.232101 O\n0.240900 0.004865 0.292115 O\n0.508063 0.867564 0.310962 O\n0.598361 0.283360 0.421902 O\n0.020023 0.173974 0.518478 O\n0.279970 0.319881 0.556111 O\n0.333636 0.060027 0.499957 O\n0.666364 0.939973 0.500043 O\n0.720030 0.680119 0.443889 O\n0.979977 0.826026 0.481522 O\n0.401639 0.716640 0.578098 O\n0.491937 0.132436 0.689038 O\n0.759100 0.995135 0.707885 O\n0.006347 0.197760 0.767899 O\n0.158524 0.800969 0.666400 O\n0.506347 0.802240 0.732101 O\n0.259100 0.004865 0.792115 O\n0.858727 0.717266 0.730756 O\n0.991937 0.867564 0.810962 O\n0.874839 0.475451 0.656978 O\n0.608834 0.547339 0.733950 O\n0.108834 0.452661 0.766050 O\n0.374839 0.524549 0.843022 O\n0.358727 0.282734 0.769244 O\n0.833636 0.939973 0.000043 O\n0.779970 0.680119 0.943889 O\n0.658524 0.199031 0.833600 O\n0.520023 0.826026 0.981522 O\n0.901639 0.283360 0.921902 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.7858494615262184,
"density_atomic": 0.09791955753917171,
"volume": 857.8470135181796,
"volume_molar": 6.1500898404191675,
"formula_full": "Li4 Mn8 P8 H20 O44",
"formula_reduced": "LiMn2P2H5O11",
"formula_anonymous": "AB2C2D5E11",
"energy": -578.69974854,
"energy_per_atom": -6.889282720714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -535.12774854,
"band_gap": 0.4881,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0045664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.449000Z",
"spacegroup": 14
},
{
"id": "mp-554259",
"created_at": "2022-09-04T14:47:02.134704Z",
"structure_string": "Sr4 Ag4 B28 O48\n1.0\n5.853687 3.359446 0.000000\n-5.853687 3.359446 0.000000\n0.000000 0.969755 22.349483\nSr Ag B O\n4 4 28 48\ndirect\n0.839379 0.169602 0.941862 Sr\n0.160621 0.830398 0.058138 Sr\n0.830398 0.160621 0.558138 Sr\n0.169602 0.839379 0.441862 Sr\n0.541205 0.735687 0.199776 Ag\n0.458795 0.264313 0.800224 Ag\n0.735687 0.541205 0.699776 Ag\n0.264313 0.458795 0.300224 Ag\n0.837540 0.292716 0.191690 B\n0.417299 0.655327 0.563394 B\n0.655327 0.417299 0.063394 B\n0.344673 0.582701 0.936606 B\n0.582701 0.344673 0.436606 B\n0.137111 0.230312 0.692080 B\n0.738844 0.667369 0.907437 B\n0.174968 0.839905 0.915965 B\n0.036519 0.723456 0.211307 B\n0.731239 0.573324 0.563766 B\n0.332631 0.261156 0.592563 B\n0.862889 0.769688 0.307920 B\n0.769688 0.862889 0.807920 B\n0.667369 0.738844 0.407437 B\n0.426676 0.268761 0.936234 B\n0.707284 0.162460 0.308310 B\n0.839905 0.174968 0.415965 B\n0.230312 0.137111 0.192080 B\n0.825032 0.160095 0.084035 B\n0.276544 0.963481 0.288693 B\n0.160095 0.825032 0.584035 B\n0.162460 0.707284 0.808310 B\n0.292716 0.837540 0.691690 B\n0.963481 0.276544 0.788693 B\n0.268761 0.426676 0.436234 B\n0.723456 0.036519 0.711307 B\n0.261156 0.332631 0.092563 B\n0.573324 0.731239 0.063766 B\n0.262533 0.426710 0.567960 O\n0.841203 0.710852 0.248662 O\n0.041851 0.175175 0.069234 O\n0.423378 0.656041 0.427166 O\n0.175175 0.041851 0.569234 O\n0.876973 0.076808 0.832695 O\n0.042906 0.362107 0.446424 O\n0.208581 0.791419 0.750000 O\n0.045742 0.478586 0.824096 O\n0.824825 0.958149 0.430766 O\n0.957094 0.637893 0.553576 O\n0.331996 0.279072 0.658807 O\n0.656041 0.423378 0.927166 O\n0.362107 0.042906 0.946424 O\n0.654234 0.730247 0.563509 O\n0.573290 0.737467 0.932040 O\n0.345766 0.269753 0.436491 O\n0.826104 0.366705 0.056162 O\n0.289148 0.158797 0.251338 O\n0.923192 0.123027 0.667305 O\n0.954258 0.521414 0.175904 O\n0.760660 0.129091 0.148401 O\n0.366705 0.826104 0.556162 O\n0.173896 0.633295 0.943838 O\n0.637893 0.957094 0.053576 O\n0.269753 0.345766 0.936491 O\n0.633295 0.173896 0.443838 O\n0.791419 0.208581 0.250000 O\n0.478586 0.045742 0.324096 O\n0.730247 0.654234 0.063509 O\n0.720928 0.668004 0.841193 O\n0.158797 0.289148 0.751338 O\n0.230609 0.769391 0.250000 O\n0.123027 0.923192 0.167305 O\n0.668004 0.720928 0.341193 O\n0.343959 0.576622 0.072834 O\n0.958149 0.824825 0.930766 O\n0.737467 0.573290 0.432040 O\n0.076808 0.876973 0.332695 O\n0.129091 0.760660 0.648401 O\n0.710852 0.841203 0.748662 O\n0.279072 0.331996 0.158807 O\n0.239340 0.870909 0.851599 O\n0.576622 0.343959 0.572834 O\n0.521414 0.954258 0.675904 O\n0.426710 0.262533 0.067960 O\n0.870909 0.239340 0.351599 O\n0.769391 0.230609 0.750000 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Sr",
"Ag",
"B",
"O"
],
"chemical_system": "Ag-B-O-Sr",
"density": 3.4998031720088623,
"density_atomic": 0.09556187179531025,
"volume": 879.0116646095493,
"volume_molar": 6.301823778524542,
"formula_full": "Sr4 Ag4 B28 O48",
"formula_reduced": "SrAgB7O12",
"formula_anonymous": "ABC7D12",
"energy": -675.82298604,
"energy_per_atom": -8.04551173857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.84698604,
"band_gap": 3.0005999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.593000Z",
"spacegroup": 15
},
{
"id": "mp-1227897",
"created_at": "2022-09-04T14:47:02.559206Z",
"structure_string": "Ca8 Al11 Fe1 Si12 O52\n1.0\n5.669402 0.000000 0.000000\n0.000000 8.936672 0.000000\n0.000000 0.216076 18.626104\nCa Al Fe Si O\n8 11 1 12 52\ndirect\n0.500000 0.886711 0.289259 Ca\n0.500000 0.387801 0.790541 Ca\n0.000000 0.613252 0.210167 Ca\n0.000000 0.110909 0.710352 Ca\n0.500000 0.186411 0.424465 Ca\n0.500000 0.687059 0.924018 Ca\n0.000000 0.313319 0.076107 Ca\n0.000000 0.810512 0.578072 Ca\n0.750004 0.000111 0.999984 Al\n0.749432 0.496906 0.501006 Al\n0.249996 0.000111 0.999984 Al\n0.250568 0.496906 0.501006 Al\n0.749196 0.251194 0.249267 Al\n0.750028 0.750331 0.750538 Al\n0.250804 0.251194 0.249267 Al\n0.249972 0.750331 0.750538 Al\n0.000000 0.171018 0.883933 Al\n0.500000 0.829497 0.116017 Al\n0.500000 0.327842 0.617026 Al\n0.000000 0.675564 0.386752 Fe\n0.500000 0.814353 0.476785 Si\n0.500000 0.314507 0.976188 Si\n0.000000 0.685669 0.023526 Si\n0.000000 0.183349 0.524069 Si\n0.500000 0.524931 0.340493 Si\n0.500000 0.026531 0.842002 Si\n0.000000 0.973732 0.158086 Si\n0.000000 0.472972 0.659030 Si\n0.000000 0.048182 0.363583 Si\n0.000000 0.540180 0.864510 Si\n0.500000 0.460069 0.134937 Si\n0.500000 0.959265 0.635786 Si\n0.000000 0.873209 0.345570 O\n0.000000 0.363181 0.852501 O\n0.500000 0.637317 0.146593 O\n0.500000 0.135930 0.648463 O\n0.000000 0.486916 0.438113 O\n0.000000 0.996855 0.935772 O\n0.500000 0.003423 0.063987 O\n0.500000 0.501371 0.564547 O\n0.743549 0.711609 0.480859 O\n0.744407 0.213185 0.979186 O\n0.244115 0.787073 0.020188 O\n0.245196 0.284252 0.521738 O\n0.755885 0.787073 0.020188 O\n0.754804 0.284252 0.521738 O\n0.256451 0.711609 0.480859 O\n0.255593 0.213185 0.979186 O\n0.764049 0.129718 0.330785 O\n0.765263 0.621650 0.829693 O\n0.265680 0.378186 0.169547 O\n0.265973 0.877257 0.670571 O\n0.734320 0.378186 0.169547 O\n0.734027 0.877257 0.670571 O\n0.235951 0.129718 0.330785 O\n0.234737 0.621650 0.829693 O\n0.500000 0.366108 0.296739 O\n0.500000 0.866000 0.798440 O\n0.000000 0.133495 0.202151 O\n0.000000 0.634216 0.702019 O\n0.500000 0.927316 0.409944 O\n0.500000 0.429640 0.910122 O\n0.000000 0.570747 0.089580 O\n0.000000 0.068025 0.590106 O\n0.500000 0.469699 0.427094 O\n0.500000 0.969560 0.927866 O\n0.000000 0.030917 0.072087 O\n0.000000 0.529131 0.572985 O\n0.000000 0.080141 0.450301 O\n0.000000 0.581878 0.950108 O\n0.500000 0.418562 0.049355 O\n0.500000 0.918796 0.549820 O\n0.000000 0.369434 0.277743 O\n0.000000 0.868526 0.779315 O\n0.500000 0.130581 0.221370 O\n0.500000 0.632234 0.721185 O\n0.729177 0.630690 0.320200 O\n0.734468 0.130262 0.823805 O\n0.234650 0.869806 0.175754 O\n0.234650 0.369347 0.677089 O\n0.765350 0.869806 0.175754 O\n0.765350 0.369347 0.677089 O\n0.270823 0.630690 0.320200 O\n0.265532 0.130262 0.823805 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-O-Si",
"density": 3.241642341213284,
"density_atomic": 0.08901110479903256,
"volume": 943.7024761084976,
"volume_molar": 6.765606127007036,
"formula_full": "Ca8 Al11 Fe1 Si12 O52",
"formula_reduced": "Ca8Al11Fe(Si3O13)4",
"formula_anonymous": "AB8C11D12E52",
"energy": -660.0493960800001,
"energy_per_atom": -7.857730905714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -622.06939608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8923771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.021000Z",
"spacegroup": 6
},
{
"id": "mp-555965",
"created_at": "2022-09-04T14:47:06.575732Z",
"structure_string": "Li12 Zn6 Sn18 O48\n1.0\n5.333406 -9.246990 0.000000\n5.333406 9.246990 0.000000\n0.000000 0.000000 10.055161\nLi Zn Sn O\n12 6 18 48\ndirect\n0.335117 0.697061 0.720070 Li\n0.334013 0.833732 0.491604 Li\n0.664883 0.302939 0.220070 Li\n0.833732 0.334013 0.491604 Li\n0.165993 0.165993 0.989690 Li\n0.302939 0.664883 0.220070 Li\n0.665987 0.166268 0.991604 Li\n0.166268 0.665987 0.991604 Li\n0.978342 0.978342 0.716136 Li\n0.697061 0.335117 0.720070 Li\n0.021658 0.021658 0.216136 Li\n0.834007 0.834007 0.489690 Li\n0.666600 0.000350 0.305277 Zn\n0.999650 0.333400 0.805277 Zn\n0.666627 0.666627 0.809154 Zn\n0.333373 0.333373 0.309154 Zn\n0.333400 0.999650 0.805277 Zn\n0.000350 0.666600 0.305277 Zn\n0.161293 0.505961 0.497841 Sn\n0.159109 0.984549 0.496407 Sn\n0.508430 0.681152 0.496326 Sn\n0.984549 0.159109 0.496407 Sn\n0.681152 0.508430 0.496326 Sn\n0.505961 0.161293 0.497841 Sn\n0.318848 0.491570 0.996326 Sn\n0.003824 0.666868 0.716997 Sn\n0.670724 0.670724 0.215832 Sn\n0.838707 0.494039 0.997841 Sn\n0.015451 0.840891 0.996407 Sn\n0.666868 0.003824 0.716997 Sn\n0.996176 0.333132 0.216997 Sn\n0.333132 0.996176 0.216997 Sn\n0.494039 0.838707 0.997841 Sn\n0.329276 0.329276 0.715832 Sn\n0.491570 0.318848 0.996326 Sn\n0.840891 0.015451 0.996407 Sn\n0.496843 0.167742 0.116300 O\n0.335278 0.665735 0.899405 O\n0.832971 0.000441 0.615523 O\n0.832258 0.503157 0.616300 O\n0.842015 0.842015 0.112351 O\n0.663196 0.663196 0.606960 O\n0.336804 0.336804 0.106960 O\n0.664726 0.169109 0.617214 O\n0.331447 0.150303 0.370606 O\n0.517842 0.517842 0.367632 O\n0.666859 0.996911 0.103430 O\n0.665735 0.335278 0.899405 O\n0.169109 0.664726 0.617214 O\n0.849697 0.668553 0.870606 O\n0.167029 0.999559 0.115523 O\n0.996911 0.666859 0.103430 O\n0.334265 0.664722 0.399405 O\n0.664722 0.334265 0.399405 O\n0.989650 0.508913 0.858415 O\n0.508913 0.989650 0.858415 O\n0.820753 0.150663 0.859624 O\n0.000441 0.832971 0.615523 O\n0.482158 0.482158 0.867632 O\n0.179247 0.849337 0.359624 O\n0.661148 0.815402 0.356276 O\n0.150303 0.331447 0.370606 O\n0.333141 0.003089 0.603430 O\n0.495593 0.664531 0.109858 O\n0.003089 0.333141 0.603430 O\n0.167742 0.496843 0.116300 O\n0.338852 0.184598 0.856276 O\n0.503157 0.832258 0.616300 O\n0.997695 0.997695 0.897895 O\n0.999559 0.167029 0.115523 O\n0.002305 0.002305 0.397895 O\n0.157985 0.157985 0.612351 O\n0.150663 0.820753 0.859624 O\n0.668553 0.849697 0.870606 O\n0.184598 0.338852 0.856276 O\n0.815402 0.661148 0.356276 O\n0.830891 0.335274 0.117214 O\n0.010350 0.491087 0.358415 O\n0.335469 0.504407 0.609858 O\n0.491087 0.010350 0.358415 O\n0.335274 0.830891 0.117214 O\n0.849337 0.179247 0.359624 O\n0.664531 0.495593 0.109858 O\n0.504407 0.335469 0.609858 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-Zn",
"density": 5.65985910947127,
"density_atomic": 0.08469450390509954,
"volume": 991.7998940536007,
"volume_molar": 7.110426866361751,
"formula_full": "Li12 Zn6 Sn18 O48",
"formula_reduced": "Li2ZnSn3O8",
"formula_anonymous": "AB2C3D8",
"energy": -519.80404818,
"energy_per_atom": -6.188143430714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -486.82804818,
"band_gap": 1.9407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.039000Z",
"spacegroup": 36
},
{
"id": "mp-1211965",
"created_at": "2022-09-04T14:47:06.145671Z",
"structure_string": "K12 Li12 Mo12 O48\n1.0\n9.180569 0.000000 0.000000\n0.000000 9.633252 0.000000\n0.000000 9.561058 16.811005\nK Li Mo O\n12 12 12 48\ndirect\n0.470561 0.849803 0.911635 K\n0.529439 0.150197 0.088365 K\n0.970561 0.150197 0.588365 K\n0.029439 0.849803 0.411635 K\n0.008656 0.501477 0.751666 K\n0.991344 0.498523 0.248334 K\n0.508656 0.498523 0.748334 K\n0.491344 0.501477 0.251666 K\n0.036815 0.803575 0.930123 K\n0.963185 0.196425 0.069877 K\n0.536815 0.196425 0.569877 K\n0.463185 0.803575 0.430123 K\n0.670250 0.840871 0.590825 Li\n0.329750 0.159129 0.409175 Li\n0.170250 0.159129 0.909175 Li\n0.829750 0.840871 0.090825 Li\n0.171042 0.518479 0.579865 Li\n0.828958 0.481521 0.420135 Li\n0.671042 0.481521 0.920135 Li\n0.328958 0.518479 0.079865 Li\n0.169096 0.822726 0.760453 Li\n0.830904 0.177274 0.239547 Li\n0.669096 0.177274 0.739547 Li\n0.330904 0.822726 0.260453 Li\n0.286625 0.475988 0.918064 Mo\n0.713375 0.524012 0.081936 Mo\n0.786625 0.524012 0.581936 Mo\n0.213375 0.475988 0.418064 Mo\n0.284603 0.840569 0.592676 Mo\n0.715397 0.159431 0.407324 Mo\n0.784603 0.159431 0.907324 Mo\n0.215397 0.840569 0.092676 Mo\n0.782864 0.813351 0.763270 Mo\n0.217136 0.186649 0.236730 Mo\n0.282864 0.186649 0.736730 Mo\n0.717136 0.813351 0.263270 Mo\n0.266781 0.612499 0.813529 O\n0.733219 0.387501 0.186471 O\n0.766781 0.387501 0.686471 O\n0.233219 0.612499 0.313529 O\n0.254396 0.579620 0.972881 O\n0.745604 0.420380 0.027119 O\n0.754396 0.420380 0.527119 O\n0.245604 0.579620 0.472881 O\n0.157412 0.896365 0.645666 O\n0.842588 0.103635 0.354334 O\n0.657412 0.103635 0.854334 O\n0.342588 0.896365 0.145666 O\n0.252368 0.948037 0.987393 O\n0.747632 0.051963 0.012607 O\n0.752368 0.051963 0.512607 O\n0.247632 0.948037 0.487393 O\n0.160610 0.312661 0.949197 O\n0.839390 0.687339 0.050803 O\n0.660610 0.687339 0.550803 O\n0.339390 0.312661 0.449197 O\n0.250379 0.974573 0.790207 O\n0.749621 0.025427 0.209793 O\n0.750379 0.025427 0.709793 O\n0.249621 0.974573 0.290207 O\n0.765228 0.735785 0.696017 O\n0.234772 0.264215 0.303983 O\n0.265228 0.264215 0.803983 O\n0.734772 0.735785 0.196017 O\n0.157931 0.285639 0.654906 O\n0.842069 0.714361 0.345094 O\n0.657931 0.714361 0.845094 O\n0.342069 0.285639 0.154906 O\n0.466417 0.884227 0.609955 O\n0.533583 0.115773 0.390045 O\n0.966417 0.115773 0.890045 O\n0.033583 0.884227 0.109955 O\n0.965999 0.773931 0.801290 O\n0.034001 0.226069 0.198710 O\n0.465999 0.226069 0.698710 O\n0.534001 0.773931 0.301290 O\n0.275005 0.629663 0.627477 O\n0.724995 0.370337 0.372523 O\n0.775005 0.370337 0.872523 O\n0.224995 0.629663 0.127477 O\n0.969175 0.600408 0.564092 O\n0.030825 0.399592 0.435908 O\n0.469175 0.399592 0.935908 O\n0.530825 0.600408 0.064092 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"K",
"Li",
"Mo",
"O"
],
"chemical_system": "K-Li-Mo-O",
"density": 2.760658352143403,
"density_atomic": 0.056499302760822906,
"volume": 1486.7440109056763,
"volume_molar": 10.658787747334474,
"formula_full": "K12 Li12 Mo12 O48",
"formula_reduced": "KLiMoO4",
"formula_anonymous": "ABCD4",
"energy": -593.7306892,
"energy_per_atom": -7.068222490476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.3306892,
"band_gap": 4.5229,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.511000Z",
"spacegroup": 14
},
{
"id": "mp-775189",
"created_at": "2022-09-04T14:47:05.982095Z",
"structure_string": "Li12 Mn6 Fe6 P12 O48\n1.0\n6.130398 0.000000 0.000000\n0.000000 10.506304 0.000000\n0.000000 0.018900 14.296164\nLi Mn Fe P O\n12 6 6 12 48\ndirect\n0.251257 0.000711 0.000059 Li\n0.748743 0.000711 0.000059 Li\n0.250971 0.499721 0.166604 Li\n0.749029 0.499721 0.166604 Li\n0.250862 0.000163 0.333392 Li\n0.749138 0.000163 0.333392 Li\n0.251077 0.499955 0.500143 Li\n0.748923 0.499955 0.500143 Li\n0.250874 0.000529 0.666723 Li\n0.749126 0.000529 0.666723 Li\n0.251271 0.499817 0.833249 Li\n0.748729 0.499817 0.833249 Li\n0.000000 0.718393 0.008275 Mn\n0.000000 0.218670 0.158223 Mn\n0.500000 0.781246 0.174885 Mn\n0.000000 0.718723 0.341837 Mn\n0.000000 0.218477 0.491601 Mn\n0.000000 0.718309 0.675092 Mn\n0.500000 0.281503 0.324397 Fe\n0.500000 0.781590 0.508948 Fe\n0.500000 0.281500 0.657872 Fe\n0.000000 0.218331 0.825451 Fe\n0.500000 0.781777 0.842020 Fe\n0.500000 0.281354 0.990673 Fe\n0.500000 0.592163 0.028409 P\n0.500000 0.094416 0.137353 P\n0.000000 0.907661 0.195816 P\n0.000000 0.406847 0.305075 P\n0.500000 0.592651 0.363117 P\n0.500000 0.093477 0.470676 P\n0.000000 0.906853 0.528131 P\n0.000000 0.405709 0.638983 P\n0.500000 0.593482 0.695831 P\n0.500000 0.093969 0.804661 P\n0.000000 0.907836 0.861002 P\n0.000000 0.406013 0.971156 P\n0.500000 0.454573 0.068948 O\n0.298664 0.661598 0.073242 O\n0.701336 0.661598 0.073242 O\n0.000000 0.404231 0.078388 O\n0.000000 0.904647 0.087935 O\n0.298768 0.163814 0.092052 O\n0.701232 0.163814 0.092052 O\n0.500000 0.956840 0.096388 O\n0.000000 0.044300 0.237072 O\n0.798608 0.837583 0.239902 O\n0.201392 0.837583 0.239902 O\n0.500000 0.097056 0.244728 O\n0.500000 0.596111 0.255484 O\n0.797180 0.336603 0.261728 O\n0.202820 0.336603 0.261728 O\n0.000000 0.543269 0.262493 O\n0.500000 0.454928 0.403332 O\n0.299102 0.662846 0.407927 O\n0.700898 0.662846 0.407927 O\n0.000000 0.404885 0.412630 O\n0.000000 0.904953 0.420892 O\n0.700953 0.162895 0.425506 O\n0.299047 0.162895 0.425506 O\n0.500000 0.955378 0.430905 O\n0.000000 0.043025 0.570683 O\n0.797108 0.836299 0.571651 O\n0.202892 0.836299 0.571651 O\n0.500000 0.097291 0.578653 O\n0.500000 0.597547 0.588253 O\n0.202979 0.336186 0.595145 O\n0.797021 0.336186 0.595145 O\n0.000000 0.542367 0.597097 O\n0.500000 0.455361 0.735872 O\n0.299127 0.663042 0.741253 O\n0.700873 0.663042 0.741253 O\n0.000000 0.402348 0.746818 O\n0.000000 0.904485 0.753681 O\n0.702686 0.163685 0.760062 O\n0.297314 0.163685 0.760062 O\n0.500000 0.956354 0.764126 O\n0.000000 0.044921 0.902356 O\n0.797428 0.837606 0.905110 O\n0.202572 0.837606 0.905110 O\n0.500000 0.097236 0.912225 O\n0.500000 0.596930 0.920675 O\n0.202598 0.335587 0.927185 O\n0.797402 0.335587 0.927185 O\n0.000000 0.542736 0.929012 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.404173098933302,
"density_atomic": 0.09122652470916176,
"volume": 920.7848294977742,
"volume_molar": 6.601304586795473,
"formula_full": "Li12 Mn6 Fe6 P12 O48",
"formula_reduced": "Li2MnFe(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -645.7265622699999,
"energy_per_atom": -7.687220979404761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -589.20656227,
"band_gap": 3.0175,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9999968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.235000Z",
"spacegroup": 6
}
]
}