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=volume_molar&page=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=102",
"results": [
{
"id": "mp-778088",
"created_at": "2022-09-04T14:43:13.502019Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.001429 0.000000 0.000000\n-0.014839 -8.678219 0.000000\n1.619975 2.823336 19.196258\nLi Mn Cr O\n32 13 3 48\ndirect\n0.991581 0.168305 0.249414 Li\n0.875336 0.374435 0.375134 Li\n0.749412 0.249793 0.000078 Li\n0.743663 0.919988 0.000523 Li\n0.994499 0.167615 0.749703 Li\n0.755867 0.579672 0.499922 Li\n0.875570 0.375611 0.875186 Li\n0.749856 0.251462 0.499850 Li\n0.744153 0.919210 0.500535 Li\n0.624770 0.125113 0.125005 Li\n0.755304 0.580419 0.999720 Li\n0.507159 0.331638 0.250423 Li\n0.622178 0.124687 0.625195 Li\n0.500369 0.000477 0.249946 Li\n0.494011 0.668242 0.249872 Li\n0.505698 0.332188 0.750313 Li\n0.376807 0.874231 0.374846 Li\n0.498331 0.000161 0.749847 Li\n0.249469 0.749735 0.000017 Li\n0.494218 0.667906 0.749911 Li\n0.244596 0.419148 0.000168 Li\n0.377020 0.874584 0.874872 Li\n0.257243 0.081520 0.499284 Li\n0.249505 0.749809 0.499986 Li\n0.124807 0.625030 0.124987 Li\n0.243298 0.418406 0.500032 Li\n0.006055 0.831502 0.249947 Li\n0.257006 0.081023 0.999854 Li\n0.124437 0.624412 0.624808 Li\n0.000101 0.499969 0.249912 Li\n0.006274 0.831863 0.750309 Li\n0.001118 0.500576 0.750307 Li\n0.873242 0.706963 0.374503 Mn\n0.873266 0.707677 0.874375 Mn\n0.625540 0.791345 0.125010 Mn\n0.624723 0.458485 0.125002 Mn\n0.626239 0.791464 0.625008 Mn\n0.623394 0.459621 0.624390 Mn\n0.374937 0.541733 0.375076 Mn\n0.375644 0.210135 0.375567 Mn\n0.374764 0.541585 0.874995 Mn\n0.375807 0.209681 0.875577 Mn\n0.124631 0.958434 0.124950 Mn\n0.125632 0.291531 0.124945 Mn\n0.126510 0.957468 0.625648 Mn\n0.880049 0.039761 0.375001 Cr\n0.880675 0.041631 0.874839 Cr\n0.120321 0.289918 0.625051 Cr\n0.963732 0.106402 0.068952 O\n0.928116 0.785043 0.069020 O\n0.927524 0.427385 0.068114 O\n0.967823 0.106881 0.569019 O\n0.822066 0.965035 0.181139 O\n0.822619 0.322615 0.182022 O\n0.928135 0.785032 0.568947 O\n0.923074 0.429498 0.567349 O\n0.786612 0.643405 0.181006 O\n0.711960 0.853374 0.318564 O\n0.822221 0.965350 0.680947 O\n0.825475 0.324244 0.681833 O\n0.677987 0.534453 0.319018 O\n0.675567 0.177086 0.317900 O\n0.786706 0.643712 0.680812 O\n0.712297 0.853496 0.818272 O\n0.463698 0.606516 0.069033 O\n0.571398 0.715168 0.431071 O\n0.572624 0.073862 0.432111 O\n0.678043 0.534087 0.818884 O\n0.676826 0.175834 0.817967 O\n0.427584 0.927250 0.068066 O\n0.428390 0.285218 0.069154 O\n0.537000 0.394263 0.430954 O\n0.462360 0.607290 0.568885 O\n0.571133 0.714923 0.930980 O\n0.569293 0.073442 0.932361 O\n0.322421 0.822734 0.182029 O\n0.321945 0.464991 0.181120 O\n0.428350 0.927583 0.567935 O\n0.428705 0.285912 0.569135 O\n0.537626 0.394251 0.931093 O\n0.286247 0.143422 0.181012 O\n0.212949 0.357078 0.319060 O\n0.322500 0.821667 0.681795 O\n0.323299 0.464021 0.681062 O\n0.177389 0.677716 0.318110 O\n0.175254 0.036897 0.319059 O\n0.288612 0.140090 0.681627 O\n0.212869 0.356827 0.818901 O\n0.072647 0.572418 0.431918 O\n0.075579 0.217283 0.431661 O\n0.177444 0.677491 0.817998 O\n0.178794 0.036379 0.818878 O\n0.033216 0.893387 0.431125 O\n0.072589 0.572497 0.931932 O\n0.075089 0.216516 0.931399 O\n0.031129 0.893818 0.930937 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.707514634907156,
"density_atomic": 0.11522054926100118,
"volume": 833.1847106763726,
"volume_molar": 5.226620423721864,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.81458207,
"energy_per_atom": -6.852235229895833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -597.15758207,
"band_gap": 1.2155,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0371844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.181000Z",
"spacegroup": 1
},
{
"id": "mp-1217026",
"created_at": "2022-09-04T14:44:11.729649Z",
"structure_string": "Ti1 B4 Mo1\n1.0\n1.526572 -2.644100 0.000000\n1.526572 2.644100 0.000000\n0.000000 0.000000 6.450592\nTi B Mo\n1 4 1\ndirect\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.743802 B\n0.666667 0.333333 0.256198 B\n0.333333 0.666667 0.743802 B\n0.333333 0.666667 0.256198 B\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ti",
"B",
"Mo"
],
"chemical_system": "B-Mo-Ti",
"density": 5.964642160254201,
"density_atomic": 0.11521963962072727,
"volume": 52.07445553336584,
"volume_molar": 5.226661687038168,
"formula_full": "Ti1 B4 Mo1",
"formula_reduced": "TiB4Mo",
"formula_anonymous": "ABC4",
"energy": -49.56038191,
"energy_per_atom": -8.260063651666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.56038191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.951000Z",
"spacegroup": 191
},
{
"id": "mp-767679",
"created_at": "2022-09-04T14:42:25.511197Z",
"structure_string": "Li16 Ti2 Mn6 O24\n1.0\n4.954199 0.012010 -0.000019\n0.000125 -0.000170 -8.448798\n-0.035976 9.953258 0.000125\nLi Ti Mn O\n16 2 6 24\ndirect\n0.003691 0.921399 0.250163 Li\n0.003690 0.921427 0.750166 Li\n0.002080 0.231214 0.250224 Li\n0.002084 0.231257 0.750224 Li\n0.000306 0.563590 0.000085 Li\n0.000314 0.563593 0.500046 Li\n0.000101 0.252954 0.000244 Li\n0.000368 0.252954 0.500216 Li\n0.501027 0.757504 0.249986 Li\n0.501021 0.757469 0.749989 Li\n0.500080 0.727825 0.499989 Li\n0.499902 0.727824 0.000009 Li\n0.500296 0.415499 0.000199 Li\n0.500178 0.415496 0.500151 Li\n0.503285 0.071455 0.250401 Li\n0.503286 0.071438 0.750402 Li\n0.000212 0.900941 0.000136 Ti\n0.000063 0.900947 0.500001 Ti\n0.000638 0.579566 0.750067 Mn\n0.500485 0.085002 0.000292 Mn\n0.500325 0.084996 0.500253 Mn\n0.000645 0.579610 0.250063 Mn\n0.500727 0.403674 0.250170 Mn\n0.500719 0.403771 0.750185 Mn\n0.138879 0.741066 0.127358 O\n0.138331 0.741156 0.627433 O\n0.862468 0.741219 0.372744 O\n0.862997 0.741306 0.872663 O\n0.175762 0.418104 0.143124 O\n0.176007 0.418307 0.643073 O\n0.825562 0.418186 0.357131 O\n0.825305 0.418388 0.857180 O\n0.179792 0.069792 0.108525 O\n0.179740 0.069813 0.608553 O\n0.821518 0.069895 0.391938 O\n0.821569 0.069920 0.891908 O\n0.326624 0.567361 0.357396 O\n0.326432 0.567161 0.857434 O\n0.674549 0.567324 0.142791 O\n0.674709 0.567131 0.642732 O\n0.329749 0.921271 0.391228 O\n0.329879 0.921319 0.891240 O\n0.671486 0.921263 0.109188 O\n0.671358 0.921305 0.609174 O\n0.352445 0.245080 0.375784 O\n0.352980 0.245101 0.875883 O\n0.648968 0.245069 0.124603 O\n0.648430 0.245087 0.624497 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.6685132543070003,
"density_atomic": 0.11521361311093345,
"volume": 416.6174352485864,
"volume_molar": 5.226935079452443,
"formula_full": "Li16 Ti2 Mn6 O24",
"formula_reduced": "Li8TiMn3O12",
"formula_anonymous": "AB3C8D12",
"energy": -330.11529537,
"energy_per_atom": -6.877401986875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.61929537,
"band_gap": 1.0081000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.293000Z",
"spacegroup": 3
},
{
"id": "mp-1174271",
"created_at": "2022-09-04T14:39:06.840776Z",
"structure_string": "Li7 Co5 O12\n1.0\n2.878531 0.000000 0.000000\n-1.375095 7.529383 0.000000\n-0.067319 -1.818874 9.611579\nLi Co O\n7 5 12\ndirect\n0.750535 0.000269 0.748532 Li\n0.249465 0.999731 0.251468 Li\n0.421253 0.340644 0.755618 Li\n0.921032 0.336341 0.247830 Li\n0.078968 0.663659 0.752170 Li\n0.578747 0.659356 0.244382 Li\n0.000000 0.500000 0.000000 Li\n0.670510 0.825830 0.997544 Co\n0.329490 0.174170 0.002456 Co\n0.165492 0.833114 0.497664 Co\n0.834508 0.166886 0.502336 Co\n0.500000 0.500000 0.500000 Co\n0.215762 0.920019 0.895938 O\n0.708640 0.917163 0.378857 O\n0.872984 0.235371 0.891140 O\n0.380627 0.259538 0.387786 O\n0.552187 0.609323 0.884516 O\n0.040226 0.580465 0.383304 O\n0.291360 0.082837 0.621143 O\n0.784238 0.079981 0.104062 O\n0.959774 0.419535 0.616696 O\n0.447813 0.390677 0.115484 O\n0.619373 0.740462 0.612214 O\n0.127016 0.764629 0.108860 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.266554576944881,
"density_atomic": 0.11520894556432981,
"volume": 208.31715699193686,
"volume_molar": 5.2271468422019245,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -149.42819411,
"energy_per_atom": -6.226174754583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.99419411,
"band_gap": 0.6856,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.616000Z",
"spacegroup": 2
},
{
"id": "mp-1222518",
"created_at": "2022-09-04T14:43:17.416034Z",
"structure_string": "Li4 Te4 H20 O24\n1.0\n7.614819 0.000000 0.000000\n0.000000 7.698191 0.000000\n0.000000 7.696519 7.699832\nLi Te H O\n4 4 20 24\ndirect\n0.998857 0.508604 0.989011 Li\n0.001143 0.508604 0.489011 Li\n0.502424 0.012361 0.497836 Li\n0.497576 0.012361 0.997836 Li\n0.496691 0.490524 0.998276 Te\n0.503309 0.490524 0.498276 Te\n0.993892 0.987814 0.512121 Te\n0.006108 0.987814 0.012121 Te\n0.261931 0.779311 0.936259 H\n0.255466 0.218016 0.566696 H\n0.761073 0.150518 0.285327 H\n0.756375 0.850046 0.216164 H\n0.744534 0.218016 0.066696 H\n0.738069 0.779311 0.436259 H\n0.243625 0.850046 0.716164 H\n0.238927 0.150518 0.785327 H\n0.283586 0.255792 0.240462 H\n0.280526 0.740073 0.265592 H\n0.778339 0.238903 0.501920 H\n0.785909 0.773144 0.992820 H\n0.719474 0.740073 0.765592 H\n0.716414 0.255792 0.740462 H\n0.214091 0.773144 0.492820 H\n0.221661 0.238903 0.001920 H\n0.561036 0.530171 0.203723 H\n0.060851 0.437984 0.265875 H\n0.438964 0.530171 0.703723 H\n0.939149 0.437984 0.765875 H\n0.410136 0.224237 0.237272 O\n0.408276 0.775078 0.269945 O\n0.907354 0.199482 0.538058 O\n0.911079 0.815907 0.954350 O\n0.591724 0.775078 0.769945 O\n0.589864 0.224237 0.737272 O\n0.088921 0.815907 0.454350 O\n0.092646 0.199482 0.038058 O\n0.265290 0.658626 0.925432 O\n0.265405 0.338664 0.577403 O\n0.764138 0.007627 0.416708 O\n0.766563 0.991533 0.084831 O\n0.734595 0.338664 0.077403 O\n0.734710 0.658626 0.425432 O\n0.233437 0.991533 0.584831 O\n0.235862 0.007627 0.916708 O\n0.569272 0.655255 0.072069 O\n0.574939 0.337095 0.428951 O\n0.067891 0.298850 0.273269 O\n0.076486 0.694384 0.234633 O\n0.425061 0.337095 0.928951 O\n0.430728 0.655255 0.572069 O\n0.923514 0.694384 0.734633 O\n0.932109 0.298850 0.773269 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Te",
"H",
"O"
],
"chemical_system": "H-Li-O-Te",
"density": 3.4666711275752604,
"density_atomic": 0.11520566285063749,
"volume": 451.36670119607976,
"volume_molar": 5.227295786499332,
"formula_full": "Li4 Te4 H20 O24",
"formula_reduced": "LiTeH5O6",
"formula_anonymous": "ABC5D6",
"energy": -282.83102387,
"energy_per_atom": -5.4390581513461544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.34302387,
"band_gap": 2.9304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.983000Z",
"spacegroup": 7
},
{
"id": "mp-1194497",
"created_at": "2022-09-04T14:47:32.394672Z",
"structure_string": "Sm4 B8 H32\n1.0\n-7.230376 0.000000 0.000000\n0.000000 0.000000 -6.888019\n0.000000 -7.668813 0.000000\nSm B H\n4 8 32\ndirect\n0.000000 0.250000 0.114217 Sm\n0.500000 0.750000 0.385783 Sm\n0.000000 0.750000 0.885783 Sm\n0.500000 0.250000 0.614217 Sm\n0.745911 0.094514 0.367723 B\n0.754089 0.594514 0.132277 B\n0.245911 0.905486 0.132277 B\n0.254089 0.405486 0.367723 B\n0.254089 0.905486 0.632277 B\n0.245911 0.405486 0.867723 B\n0.754089 0.094514 0.867723 B\n0.745911 0.594514 0.632277 B\n0.613449 0.150060 0.281533 H\n0.886551 0.650060 0.218467 H\n0.113449 0.849940 0.218467 H\n0.386551 0.349940 0.281533 H\n0.386551 0.849940 0.718467 H\n0.113449 0.349940 0.781533 H\n0.886551 0.150060 0.781533 H\n0.613449 0.650060 0.718467 H\n0.840804 0.977650 0.287265 H\n0.659196 0.477650 0.212735 H\n0.340804 0.022350 0.212735 H\n0.159196 0.522350 0.287265 H\n0.159196 0.022350 0.712735 H\n0.340804 0.522350 0.787265 H\n0.659196 0.977650 0.787265 H\n0.840804 0.477650 0.712735 H\n0.837521 0.229306 0.423508 H\n0.662479 0.729306 0.076492 H\n0.337521 0.770694 0.076492 H\n0.162479 0.270694 0.423508 H\n0.162479 0.770694 0.576492 H\n0.337521 0.270694 0.923508 H\n0.662479 0.229306 0.923508 H\n0.837521 0.729306 0.576492 H\n0.689239 0.001528 0.497898 H\n0.810761 0.501528 0.002102 H\n0.189239 0.998472 0.002102 H\n0.310761 0.498472 0.497898 H\n0.310761 0.998472 0.502102 H\n0.189239 0.498472 0.997898 H\n0.810761 0.001528 0.997898 H\n0.689239 0.501528 0.502102 H\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sm",
"B",
"H"
],
"chemical_system": "B-H-Sm",
"density": 3.13118005225573,
"density_atomic": 0.11520446456382243,
"volume": 381.92964280151074,
"volume_molar": 5.2273501576527694,
"formula_full": "Sm4 B8 H32",
"formula_reduced": "Sm(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -194.6793842,
"energy_per_atom": -4.424531459090908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.9513842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7747458,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.208000Z",
"spacegroup": 60
},
{
"id": "mp-1290742",
"created_at": "2022-09-04T14:42:54.130429Z",
"structure_string": "Li8 Mg2 Ni6 O16\n1.0\n-2.887336 5.000495 -0.000674\n-2.880963 -1.663839 4.761964\n5.833630 3.367084 4.819131\nLi Mg Ni O\n8 2 6 16\ndirect\n0.250217 0.249494 0.250574 Li\n0.749792 0.750496 0.749428 Li\n0.252485 0.749811 0.750071 Li\n0.747483 0.250170 0.249936 Li\n0.999842 0.000159 0.500018 Li\n0.500010 0.499952 0.999985 Li\n0.999798 0.499789 0.999987 Li\n0.500016 0.000062 0.500005 Li\n0.249176 0.249681 0.749741 Mg\n0.750822 0.750309 0.250256 Mg\n0.251715 0.750002 0.250139 Ni\n0.748315 0.249981 0.749877 Ni\n0.500046 0.999988 0.999995 Ni\n0.000042 0.999954 0.999993 Ni\n0.499973 0.500079 0.499987 Ni\n0.000006 0.500052 0.499992 Ni\n0.272957 0.761050 0.995495 O\n0.727441 0.261616 0.495183 O\n0.272602 0.738418 0.504826 O\n0.727158 0.238920 0.004499 O\n0.252853 0.219549 0.997570 O\n0.746397 0.720412 0.497845 O\n0.253591 0.279658 0.502160 O\n0.747203 0.780385 0.002425 O\n0.013604 0.516597 0.263502 O\n0.511722 0.015256 0.770746 O\n0.488333 0.984767 0.229233 O\n0.986376 0.483394 0.736502 O\n0.014295 0.983056 0.237071 O\n0.512113 0.484042 0.729298 O\n0.487874 0.515984 0.270723 O\n0.985741 0.016918 0.762936 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.25792866766056,
"density_atomic": 0.11519752456162131,
"volume": 277.783746845034,
"volume_molar": 5.227665076065628,
"formula_full": "Li8 Mg2 Ni6 O16",
"formula_reduced": "Li4MgNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -187.18183192,
"energy_per_atom": -5.8494322475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.94383192,
"band_gap": 0.2297999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.000373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.638000Z",
"spacegroup": 13
},
{
"id": "mp-641539",
"created_at": "2022-09-04T14:45:39.755124Z",
"structure_string": "Si12 N16\n1.0\n4.575788 0.000000 0.000000\n0.000000 5.577785 0.000000\n0.000000 0.000000 9.523794\nSi N\n12 16\ndirect\n0.560179 0.750000 0.092280 Si\n0.060179 0.250000 0.407720 Si\n0.491157 0.750000 0.774103 Si\n0.439821 0.250000 0.907720 Si\n0.008843 0.750000 0.274103 Si\n0.939821 0.750000 0.592280 Si\n0.991157 0.250000 0.725897 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.508843 0.250000 0.225897 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.312485 0.750000 0.591715 N\n0.187515 0.750000 0.091715 N\n0.242108 0.004750 0.337447 N\n0.243493 0.250000 0.571389 N\n0.757892 0.504750 0.662553 N\n0.757892 0.995250 0.662553 N\n0.742108 0.504750 0.162553 N\n0.756507 0.750000 0.428611 N\n0.257892 0.495250 0.837447 N\n0.742108 0.995250 0.162553 N\n0.256507 0.250000 0.071389 N\n0.257892 0.004750 0.837447 N\n0.687515 0.250000 0.408285 N\n0.743493 0.750000 0.928611 N\n0.242108 0.495250 0.337447 N\n0.812485 0.250000 0.908285 N\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Si",
"N"
],
"chemical_system": "N-Si",
"density": 3.833340559266036,
"density_atomic": 0.11519148398866004,
"volume": 243.07352445217603,
"volume_molar": 5.227939211715378,
"formula_full": "Si12 N16",
"formula_reduced": "Si3N4",
"formula_anonymous": "A3B4",
"energy": -226.82056484,
"energy_per_atom": -8.100734458571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.04456484,
"band_gap": 3.5562000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.185000Z",
"spacegroup": 62
},
{
"id": "mp-699478",
"created_at": "2022-09-04T14:40:39.614168Z",
"structure_string": "Fe4 H48 N12 F24\n1.0\n9.135169 0.000000 0.000000\n0.000000 9.140311 0.000000\n0.000000 0.000000 9.149890\nFe H N F\n4 48 12 24\ndirect\n0.251185 0.251455 0.749235 Fe\n0.751185 0.248545 0.250765 Fe\n0.248815 0.748545 0.249235 Fe\n0.748815 0.751455 0.750765 Fe\n0.428648 0.052123 0.929310 H\n0.928648 0.447877 0.070690 H\n0.071352 0.947877 0.429310 H\n0.571352 0.552123 0.570690 H\n0.565901 0.931413 0.934570 H\n0.065901 0.568587 0.065430 H\n0.934099 0.068587 0.434570 H\n0.434099 0.431413 0.565430 H\n0.448290 0.930637 0.073589 H\n0.948290 0.569363 0.926411 H\n0.051710 0.069363 0.573589 H\n0.551710 0.430637 0.426411 H\n0.570569 0.071094 0.053067 H\n0.070569 0.428906 0.946933 H\n0.929431 0.928906 0.553067 H\n0.429431 0.571094 0.446933 H\n0.935719 0.055803 0.926980 H\n0.435719 0.444197 0.073020 H\n0.564281 0.944197 0.426980 H\n0.064281 0.555803 0.573020 H\n0.071784 0.932352 0.944525 H\n0.571784 0.567648 0.055475 H\n0.428216 0.067648 0.444525 H\n0.928216 0.432352 0.555475 H\n0.934744 0.936087 0.063819 H\n0.434744 0.563913 0.936181 H\n0.565256 0.063913 0.563819 H\n0.065256 0.436087 0.436181 H\n0.056551 0.071010 0.066792 H\n0.556551 0.428990 0.933208 H\n0.443449 0.928990 0.566792 H\n0.943449 0.571010 0.433208 H\n0.812064 0.812061 0.319070 H\n0.312064 0.687939 0.680930 H\n0.687936 0.187939 0.819070 H\n0.187936 0.312061 0.180930 H\n0.682725 0.812841 0.187166 H\n0.182725 0.687159 0.812834 H\n0.817275 0.187159 0.687166 H\n0.317275 0.312841 0.312834 H\n0.813792 0.681783 0.188926 H\n0.313792 0.818217 0.811074 H\n0.686208 0.318217 0.688926 H\n0.186208 0.181783 0.311074 H\n0.684800 0.684784 0.315535 H\n0.184800 0.815216 0.684465 H\n0.815200 0.315216 0.815535 H\n0.315200 0.184784 0.184465 H\n0.501715 0.998663 0.998734 N\n0.001715 0.501337 0.001266 N\n0.998285 0.001337 0.498734 N\n0.498285 0.498663 0.501266 N\n0.000523 0.999671 0.999684 N\n0.500523 0.500329 0.000316 N\n0.499477 0.000329 0.499684 N\n0.999477 0.499671 0.500316 N\n0.749459 0.749414 0.250587 N\n0.249459 0.750586 0.749413 N\n0.750541 0.250586 0.750587 N\n0.250541 0.249414 0.249413 N\n0.294142 0.042699 0.784053 F\n0.794142 0.457301 0.215947 F\n0.205858 0.957301 0.284053 F\n0.705858 0.542699 0.715947 F\n0.210619 0.460504 0.724940 F\n0.710619 0.039496 0.275060 F\n0.289381 0.539496 0.224940 F\n0.789381 0.960504 0.775060 F\n0.285010 0.232327 0.538257 F\n0.785010 0.267673 0.461743 F\n0.214990 0.767673 0.038257 F\n0.714990 0.732327 0.961743 F\n0.210305 0.275653 0.959516 F\n0.710305 0.224347 0.040484 F\n0.289695 0.724347 0.459516 F\n0.789695 0.775653 0.540484 F\n0.459700 0.293670 0.776001 F\n0.959700 0.206330 0.223999 F\n0.040300 0.706330 0.276001 F\n0.540300 0.793670 0.723999 F\n0.043924 0.200728 0.714714 F\n0.543924 0.299272 0.285286 F\n0.456076 0.799272 0.214714 F\n0.956076 0.700728 0.785286 F\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Fe",
"H",
"N",
"F"
],
"chemical_system": "F-Fe-H-N",
"density": 1.9470104090075544,
"density_atomic": 0.11518322657639077,
"volume": 764.000129321238,
"volume_molar": 5.228313999353066,
"formula_full": "Fe4 H48 N12 F24",
"formula_reduced": "FeH12(NF2)3",
"formula_anonymous": "AB3C6D12",
"energy": -457.51169054,
"energy_per_atom": -5.198996483409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.06769054,
"band_gap": 1.6323,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9995287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.703000Z",
"spacegroup": 19
},
{
"id": "mp-1194615",
"created_at": "2022-09-04T14:44:26.589658Z",
"structure_string": "Ca2 Al4 H24 C4 O28\n1.0\n5.685253 0.004422 0.612851\n0.312873 6.498879 0.910530\n0.024155 -0.040813 14.566127\nCa Al H C O\n2 4 24 4 28\ndirect\n0.685228 0.893145 0.395818 Ca\n0.314772 0.106855 0.604182 Ca\n0.548707 0.803959 0.798722 Al\n0.451293 0.196041 0.201278 Al\n0.045871 0.803313 0.798076 Al\n0.954129 0.196687 0.201924 Al\n0.761660 0.072445 0.862762 H\n0.238340 0.927555 0.137238 H\n0.825439 0.203004 0.493206 H\n0.174561 0.796996 0.506794 H\n0.608006 0.322680 0.450138 H\n0.391994 0.677320 0.549862 H\n0.719516 0.896452 0.181237 H\n0.280484 0.103548 0.818763 H\n0.599096 0.491780 0.314613 H\n0.400904 0.508220 0.685387 H\n0.380166 0.581633 0.376761 H\n0.619834 0.418367 0.623239 H\n0.053132 0.578156 0.300662 H\n0.946868 0.421844 0.699338 H\n0.136110 0.802126 0.283148 H\n0.863890 0.197874 0.716852 H\n0.349358 0.252513 0.951316 H\n0.650642 0.747487 0.048684 H\n0.085898 0.270062 0.921798 H\n0.914102 0.729938 0.078202 H\n0.793705 0.500305 0.860328 H\n0.206295 0.499695 0.139672 H\n0.304787 0.490609 0.827393 H\n0.695213 0.509391 0.172607 H\n0.842036 0.829859 0.619710 C\n0.157964 0.170141 0.380290 C\n0.248596 0.759137 0.973054 C\n0.751404 0.240863 0.026946 C\n0.875521 0.799322 0.534298 O\n0.124479 0.200678 0.465702 O\n0.630815 0.848770 0.662095 O\n0.369185 0.151230 0.337905 O\n0.025462 0.845177 0.664730 O\n0.974538 0.154823 0.335270 O\n0.066227 0.771665 0.926178 O\n0.933773 0.228335 0.073822 O\n0.462504 0.771365 0.931461 O\n0.537496 0.228635 0.068539 O\n0.214255 0.734859 0.062489 O\n0.785745 0.265141 0.937511 O\n0.808297 0.610382 0.806562 O\n0.191703 0.389618 0.193438 O\n0.779967 0.998418 0.807226 O\n0.220033 0.001582 0.192774 O\n0.708292 0.001634 0.225556 O\n0.291708 0.998366 0.774444 O\n0.317113 0.617287 0.780157 O\n0.682887 0.382713 0.219843 O\n0.650766 0.196576 0.492236 O\n0.349234 0.803424 0.507764 O\n0.552796 0.557940 0.373302 O\n0.447204 0.442060 0.626698 O\n0.068102 0.696854 0.333746 O\n0.931898 0.303146 0.666254 O\n0.257318 0.273124 0.897088 O\n0.742682 0.726876 0.102913 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Ca",
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-Ca-H-O",
"density": 2.18505746007146,
"density_atomic": 0.11518316304637342,
"volume": 538.2731152732664,
"volume_molar": 5.228316883063412,
"formula_full": "Ca2 Al4 H24 C4 O28",
"formula_reduced": "CaAl2H12(CO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -393.94818732,
"energy_per_atom": -6.354003021290322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.71218732,
"band_gap": 5.0344,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.341000Z",
"spacegroup": 2
},
{
"id": "mp-568912",
"created_at": "2022-09-04T14:46:18.187846Z",
"structure_string": "Be12 Nb1\n1.0\n-3.660024 3.660024 2.106519\n3.660024 -3.660024 2.106519\n3.660024 3.660024 -2.106519\nBe Nb\n12 1\ndirect\n0.283010 0.500000 0.783010 Be\n0.000000 0.352406 0.352406 Be\n0.352406 0.000000 0.352406 Be\n0.647594 0.000000 0.647594 Be\n0.500000 0.716990 0.216990 Be\n0.000000 0.000000 0.500000 Be\n0.716990 0.500000 0.216990 Be\n0.000000 0.647594 0.647594 Be\n0.500000 0.283010 0.783010 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Nb\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Be",
"Nb"
],
"chemical_system": "Be-Nb",
"density": 2.9577773237318477,
"density_atomic": 0.11517285003302027,
"volume": 112.87382396348511,
"volume_molar": 5.2287850463659105,
"formula_full": "Be12 Nb1",
"formula_reduced": "Be12Nb",
"formula_anonymous": "AB12",
"energy": -56.90358523,
"energy_per_atom": -4.377198863846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.90358523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003974,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.400000Z",
"spacegroup": 139
},
{
"id": "mp-626161",
"created_at": "2022-09-04T14:41:29.234650Z",
"structure_string": "Al10 H2 O16\n1.0\n2.816559 -4.878424 0.000000\n2.816559 4.878424 0.000000\n0.000000 0.000000 8.846790\nAl H O\n10 2 16\ndirect\n0.834270 0.165730 0.865813 Al\n0.834270 0.668541 0.865813 Al\n0.331459 0.165730 0.865813 Al\n0.165730 0.834270 0.365813 Al\n0.165730 0.331459 0.365813 Al\n0.668541 0.834270 0.365813 Al\n0.333333 0.666667 0.660189 Al\n0.666667 0.333333 0.160189 Al\n0.666667 0.333333 0.547471 Al\n0.333333 0.666667 0.047471 Al\n0.000000 0.000000 0.596692 H\n0.000000 0.000000 0.096692 H\n0.000000 0.000000 0.484286 O\n0.000000 0.000000 0.984286 O\n0.485603 0.514397 0.501147 O\n0.485603 0.971205 0.501147 O\n0.028795 0.514397 0.501147 O\n0.514397 0.485603 0.001147 O\n0.514397 0.028795 0.001147 O\n0.971205 0.485603 0.001147 O\n0.668752 0.834376 0.762645 O\n0.165624 0.834376 0.762645 O\n0.165624 0.331248 0.762645 O\n0.331248 0.165624 0.262645 O\n0.834376 0.165624 0.262645 O\n0.834376 0.668752 0.262645 O\n0.666667 0.333333 0.754614 O\n0.333333 0.666667 0.254614 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 3.6051405428508105,
"density_atomic": 0.11517120762748831,
"volume": 243.11631853825543,
"volume_molar": 5.228859611751328,
"formula_full": "Al10 H2 O16",
"formula_reduced": "Al5HO8",
"formula_anonymous": "AB5C8",
"energy": -212.94608366,
"energy_per_atom": -7.605217273571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.95408366,
"band_gap": 4.7661,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.775000Z",
"spacegroup": 186
}
]
}