HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_full&page=906",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_full&page=904",
"results": [
{
"id": "jvasp-98590",
"created_at": "2022-09-04T14:35:48.146698Z",
"updated_at": "2022-09-04T14:35:48.146713Z",
"structure_string": "Ca8 Mn4 Ga4 O20\n1.0\n5.349898 -0.000003 -0.000001\n0.000003 5.580949 0.000004\n0.000001 -0.000007 14.917796\nCa Mn Ga O\n8 4 4 20\ndirect\n0.018507 0.525284 0.608554 Ca\n0.981488 0.474717 0.108555 Ca\n0.518508 0.974717 0.608554 Ca\n0.481488 0.025284 0.108556 Ca\n0.518511 0.974716 0.891445 Ca\n0.018509 0.525284 0.891445 Ca\n0.981488 0.474717 0.391445 Ca\n0.481490 0.025283 0.391446 Ca\n0.000000 -0.000002 0.500000 Mn\n0.499999 0.499998 0.500000 Mn\n0.499998 0.499999 -0.000000 Mn\n-0.000001 0.000001 0.000000 Mn\n0.047025 0.065664 0.749999 Ga\n0.952976 0.934339 0.250001 Ga\n0.547026 0.434337 0.750000 Ga\n0.452976 0.565664 0.250000 Ga\n0.738018 0.763455 0.015059 O\n0.901914 0.379023 0.750000 O\n0.965324 0.925952 0.642124 O\n0.465325 0.574052 0.642125 O\n0.098088 0.620980 0.250001 O\n0.261981 0.236544 0.984941 O\n0.034679 0.074052 0.357876 O\n0.761981 0.263454 0.984941 O\n0.238020 0.736548 0.484940 O\n0.965323 0.925948 0.857873 O\n0.238016 0.736545 0.015059 O\n0.738021 0.763451 0.484940 O\n0.598090 0.879021 0.250001 O\n0.534677 0.425946 0.357875 O\n0.261976 0.236549 0.515060 O\n0.401914 0.120979 0.750000 O\n0.034680 0.074053 0.142128 O\n0.465326 0.574051 0.857875 O\n0.761976 0.263449 0.515058 O\n0.534676 0.425950 0.142126 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O",
"density": 4.247293479452639,
"density_atomic": 0.0808247334572977,
"volume": 445.4082118194668,
"volume_molar": 7.450863742324236,
"formula_full": "Ca8 Mn4 Ga4 O20",
"formula_reduced": "Ca2MnGaO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.6819531007088124,
"spacegroup": 62
},
{
"id": "jvasp-97877",
"created_at": "2022-09-04T14:36:16.593682Z",
"updated_at": "2022-09-04T14:36:16.593708Z",
"structure_string": "Ca8 P12 O38\n1.0\n6.770229 0.012847 -1.182146\n-0.816717 8.613245 -3.067863\n-0.032167 0.004632 12.829987\nCa P O\n8 12 38\ndirect\n0.810872 0.991017 0.365319 Ca\n0.645211 0.126664 0.878682 Ca\n0.354788 0.873337 0.121318 Ca\n0.903462 0.351101 0.665760 Ca\n0.973649 0.814826 0.851649 Ca\n0.096537 0.648900 0.334240 Ca\n0.026350 0.185174 0.148351 Ca\n0.189127 0.008984 0.634681 Ca\n0.534635 0.241998 0.150785 P\n0.465365 0.758003 0.849216 P\n0.376598 0.332278 0.583833 P\n0.274623 0.051785 0.375581 P\n0.203663 0.630676 0.619707 P\n0.715298 0.535786 0.908502 P\n0.623401 0.667723 0.416167 P\n0.725376 0.948216 0.624420 P\n0.796336 0.369325 0.380293 P\n0.875249 0.813365 0.120227 P\n0.124751 0.186636 0.879773 P\n0.284702 0.464215 0.091498 P\n0.001296 0.116932 0.944222 O\n0.651777 0.865764 0.880526 O\n0.757880 0.649120 0.036119 O\n0.951096 0.405915 0.320758 O\n0.391394 0.726545 0.716801 O\n0.710576 0.913106 0.163013 O\n0.439420 0.970253 0.319513 O\n0.560579 0.029748 0.680487 O\n0.998703 0.883068 0.055778 O\n0.420498 0.613326 0.347910 O\n0.842785 0.274792 0.455589 O\n0.048903 0.594086 0.679242 O\n0.820226 0.033254 0.557982 O\n0.396215 0.214279 0.464667 O\n0.124860 0.433967 0.150613 O\n0.179773 0.966747 0.442019 O\n0.335736 0.622763 0.093191 O\n0.875140 0.566034 0.849387 O\n0.664263 0.377237 0.906810 O\n0.289423 0.086895 0.836987 O\n0.242120 0.350881 0.963881 O\n0.222854 0.267974 0.631952 O\n0.007573 0.777085 0.213898 O\n0.992426 0.222916 0.786103 O\n0.579501 0.386675 0.652091 O\n0.157214 0.725209 0.544412 O\n0.693601 0.186379 0.083793 O\n0.491258 0.407387 0.143265 O\n0.603785 0.785722 0.535333 O\n0.608605 0.273455 0.283199 O\n0.287242 0.476197 0.547776 O\n0.112403 0.098063 0.298283 O\n0.887597 0.901937 0.701717 O\n0.712757 0.523803 0.452224 O\n0.777146 0.732027 0.368048 O\n0.348222 0.134237 0.119474 O\n0.508741 0.592614 0.856736 O\n0.306398 0.813622 0.916208 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.8863203357565475,
"density_atomic": 0.07753261354640699,
"volume": 748.0722930265239,
"volume_molar": 7.767235598727058,
"formula_full": "Ca8 P12 O38",
"formula_reduced": "Ca4P6O19",
"formula_anonymous": "A4B6C19",
"energy_above_hull": 2.6486293510344825,
"spacegroup": 2
},
{
"id": "jvasp-97463",
"created_at": "2022-09-04T14:35:49.353140Z",
"updated_at": "2022-09-04T14:35:49.353165Z",
"structure_string": "Ca8 P16 O48\n1.0\n7.005128 0.000000 -0.044522\n0.000000 7.722588 0.000000\n0.008751 0.000000 16.960319\nCa P O\n8 16 48\ndirect\n0.524966 0.890944 0.895831 Ca\n0.980632 0.130903 0.172559 Ca\n0.019369 0.630903 0.327441 Ca\n0.019369 0.869097 0.827441 Ca\n0.475035 0.390944 0.604169 Ca\n0.524966 0.609056 0.395831 Ca\n0.475035 0.109056 0.104169 Ca\n0.980632 0.369097 0.672559 Ca\n0.858862 0.297774 0.464177 P\n0.141138 0.797774 0.035823 P\n0.858862 0.202227 0.964177 P\n0.371148 -0.004733 0.305025 P\n0.628852 0.004733 0.694975 P\n0.371148 0.504734 0.805025 P\n0.141138 0.702227 0.535823 P\n0.217715 0.504570 0.143925 P\n0.782285 0.004570 0.356075 P\n0.268273 0.280969 0.412359 P\n0.731727 0.780969 0.087641 P\n0.731727 0.719031 0.587641 P\n0.628852 0.495267 0.194975 P\n0.782285 0.495430 0.856075 P\n0.217715 0.995431 0.643925 P\n0.268273 0.219031 0.912359 P\n0.341984 0.695617 0.816356 O\n0.407696 0.550698 0.191637 O\n0.701862 0.584350 0.114500 O\n0.298138 0.415651 0.885500 O\n0.298360 0.078760 0.231383 O\n0.701640 0.578760 0.268617 O\n0.701640 0.921240 0.768617 O\n0.298360 0.421240 0.731383 O\n0.341984 0.804384 0.316356 O\n0.658016 0.304383 0.183644 O\n0.658016 0.195617 0.683644 O\n0.701862 0.915651 0.614500 O\n0.572496 0.835997 0.032973 O\n0.196147 0.823621 0.951567 O\n0.055665 0.565052 0.193728 O\n0.055665 0.934948 0.693728 O\n0.944335 0.434948 0.806272 O\n0.820337 0.059200 0.906026 O\n0.179663 0.559200 0.593975 O\n0.179663 0.940800 0.093975 O\n0.944335 0.065052 0.306272 O\n0.820337 0.440800 0.406026 O\n0.758882 0.599231 0.656950 O\n0.758882 0.900769 0.156950 O\n0.241118 0.400769 0.343051 O\n0.572495 0.664004 0.532973 O\n0.427505 0.164004 0.967027 O\n0.427505 0.335997 0.467027 O\n0.241118 0.099231 0.843051 O\n0.196147 0.676379 0.451567 O\n0.592304 0.449302 0.808363 O\n0.917709 0.754402 0.035462 O\n0.803853 0.323621 0.548434 O\n0.082291 0.245599 0.964538 O\n0.917709 0.745599 0.535462 O\n0.298138 0.084349 0.385500 O\n0.082291 0.254401 0.464538 O\n0.764872 0.117625 0.435749 O\n0.407696 0.949302 0.691637 O\n0.235128 0.617625 0.064251 O\n0.764872 0.382375 0.935749 O\n0.778614 0.818234 0.381563 O\n0.221387 0.318233 0.118437 O\n0.221387 0.181767 0.618437 O\n0.778614 0.681767 0.881563 O\n0.592304 0.050698 0.308363 O\n0.235128 0.882375 0.564251 O\n0.803853 0.176379 0.048434 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.8670679011925264,
"density_atomic": 0.07847261310259411,
"volume": 917.5175536192238,
"volume_molar": 7.6741942467580735,
"formula_full": "Ca8 P16 O48",
"formula_reduced": "Ca(PO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.3341336022222223,
"spacegroup": 14
},
{
"id": "jvasp-97767",
"created_at": "2022-09-04T14:36:14.697492Z",
"updated_at": "2022-09-04T14:36:14.697508Z",
"structure_string": "Ca8 P4 N12\n1.0\n5.199431 0.000000 0.000000\n-2.599716 5.160136 0.000000\n0.000000 -0.000000 11.263752\nCa P N\n8 4 12\ndirect\n0.051481 0.102961 0.857722 Ca\n0.448519 0.897039 0.357722 Ca\n0.551480 0.102961 0.642277 Ca\n0.362998 0.725998 0.925916 Ca\n0.862998 0.725998 0.574084 Ca\n0.137001 0.274003 0.425916 Ca\n0.637001 0.274003 0.074084 Ca\n0.948519 0.897039 0.142277 Ca\n0.744875 0.489750 0.835001 P\n0.755125 0.510250 0.335002 P\n0.255125 0.510250 0.164998 P\n0.244875 0.489750 0.664998 P\n0.540784 0.581569 0.750000 N\n0.160025 0.320051 0.049350 N\n0.839974 0.679950 0.950650 N\n0.339974 0.679950 0.549349 N\n0.911408 0.822818 0.359199 N\n0.411408 0.822818 0.140801 N\n0.588591 0.177183 0.859199 N\n0.040784 0.581569 0.750000 N\n0.459216 0.418432 0.250000 N\n0.959216 0.418432 0.250000 N\n0.660025 0.320051 0.450650 N\n0.088591 0.177183 0.640801 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"P",
"N"
],
"chemical_system": "Ca-N-P",
"density": 3.3660894416438194,
"density_atomic": 0.0794165825706097,
"volume": 302.2038876913581,
"volume_molar": 7.582976457902458,
"formula_full": "Ca8 P4 N12",
"formula_reduced": "Ca2PN3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.0310576816666663,
"spacegroup": 64
},
{
"id": "jvasp-13112",
"created_at": "2022-09-04T14:37:07.375093Z",
"updated_at": "2022-09-04T14:37:07.375121Z",
"structure_string": "Ca8 Pb4\n1.0\n5.144765 0.000000 0.000000\n0.000000 7.755039 0.000000\n0.000000 0.000000 9.564276\nCa Pb\n8 4\ndirect\n0.749999 0.334161 0.072517 Ca\n0.250000 0.665839 0.927483 Ca\n0.749999 0.834162 0.427483 Ca\n0.250000 0.165839 0.572517 Ca\n0.749999 0.479843 0.691833 Ca\n0.250000 0.520157 0.308168 Ca\n0.749999 0.979843 0.808168 Ca\n0.250000 0.020157 0.191832 Ca\n0.749999 0.753907 0.104392 Pb\n0.250000 0.246093 0.895608 Pb\n0.749999 0.253907 0.395608 Pb\n0.250000 0.746093 0.604392 Pb\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"Pb"
],
"chemical_system": "Ca-Pb",
"density": 5.001816212740626,
"density_atomic": 0.03144702873701981,
"volume": 381.5940800115548,
"volume_molar": 19.15011052510238,
"formula_full": "Ca8 Pb4",
"formula_reduced": "Ca2Pb",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-45250",
"created_at": "2022-09-04T14:38:04.583931Z",
"updated_at": "2022-09-04T14:38:04.583952Z",
"structure_string": "Ca8 Pd2 O12\n1.0\n6.557764 0.000368 -0.063310\n-0.063927 6.557453 -0.063310\n0.000364 0.000368 6.558070\nCa Pd O\n8 2 12\ndirect\n0.616552 0.883447 0.250000 Ca\n0.249999 0.616553 0.883447 Ca\n0.883446 0.250000 0.616553 Ca\n0.383447 0.116553 0.750000 Ca\n0.749999 0.383447 0.116553 Ca\n0.116552 0.750000 0.383447 Ca\n0.749999 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.499999 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.071049 0.297454 0.945597 O\n0.797453 0.571049 0.445597 O\n0.554402 0.202546 0.428951 O\n0.428950 0.554403 0.202546 O\n0.202546 0.428951 0.554403 O\n0.702545 0.054403 0.928951 O\n0.928950 0.702546 0.054403 O\n0.054402 0.928950 0.702546 O\n0.445596 0.797454 0.571049 O\n0.571048 0.445598 0.797454 O\n0.945596 0.071050 0.297454 O\n0.297453 0.945597 0.071049 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Pd",
"O"
],
"chemical_system": "Ca-O-Pd",
"density": 4.271623112927755,
"density_atomic": 0.07801084016435189,
"volume": 282.0120890077684,
"volume_molar": 7.7196204364837735,
"formula_full": "Ca8 Pd2 O12",
"formula_reduced": "Ca4PdO6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.3479834890909088,
"spacegroup": 167
},
{
"id": "jvasp-27536",
"created_at": "2022-09-04T14:38:04.229362Z",
"updated_at": "2022-09-04T14:38:04.229389Z",
"structure_string": "Ca8 Pt2 O12\n1.0\n6.582683 -0.003353 -0.066950\n-0.067600 6.582336 -0.066950\n-0.003320 -0.003353 6.583022\nCa Pt O\n8 2 12\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.613625 0.886376 0.250000 Ca\n0.250000 0.613626 0.886374 Ca\n0.886374 0.250001 0.613625 Ca\n0.386375 0.113626 0.750000 Ca\n0.750000 0.386375 0.113625 Ca\n0.113625 0.750001 0.386375 Ca\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 0.500000 Pt\n0.928618 0.701351 0.054052 O\n0.201350 0.428618 0.554052 O\n0.445947 0.798651 0.571382 O\n0.571382 0.445948 0.798650 O\n0.798650 0.571383 0.445947 O\n0.298650 0.945948 0.071382 O\n0.071382 0.298651 0.945947 O\n0.945947 0.071383 0.298650 O\n0.554052 0.201351 0.428618 O\n0.428618 0.554053 0.201350 O\n0.054052 0.928619 0.701350 O\n0.701350 0.054053 0.928618 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Pt",
"O"
],
"chemical_system": "Ca-O-Pt",
"density": 5.255715089080498,
"density_atomic": 0.07712961423147606,
"volume": 285.23415058157974,
"volume_molar": 7.807819110733224,
"formula_full": "Ca8 Pt2 O12",
"formula_reduced": "Ca4PtO6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.4510676436363634,
"spacegroup": 167
},
{
"id": "jvasp-45324",
"created_at": "2022-09-04T14:37:06.509736Z",
"updated_at": "2022-09-04T14:37:06.509756Z",
"structure_string": "Ca8 Pt2 O12\n1.0\n6.582683 -0.003353 -0.066950\n-0.067600 6.582336 -0.066950\n-0.003320 -0.003353 6.583022\nCa Pt O\n8 2 12\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.613625 0.886376 0.250000 Ca\n0.250000 0.613626 0.886374 Ca\n0.886374 0.250001 0.613625 Ca\n0.386375 0.113626 0.750000 Ca\n0.750000 0.386375 0.113625 Ca\n0.113625 0.750001 0.386375 Ca\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 0.500000 Pt\n0.928618 0.701351 0.054052 O\n0.201350 0.428618 0.554052 O\n0.445947 0.798651 0.571382 O\n0.571382 0.445948 0.798650 O\n0.798650 0.571383 0.445947 O\n0.298650 0.945948 0.071382 O\n0.071382 0.298651 0.945947 O\n0.945947 0.071383 0.298650 O\n0.554052 0.201351 0.428618 O\n0.428618 0.554053 0.201350 O\n0.054052 0.928619 0.701350 O\n0.701350 0.054053 0.928618 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Pt",
"O"
],
"chemical_system": "Ca-O-Pt",
"density": 5.255715089080498,
"density_atomic": 0.07712961423147606,
"volume": 285.23415058157974,
"volume_molar": 7.807819110733224,
"formula_full": "Ca8 Pt2 O12",
"formula_reduced": "Ca4PtO6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 1.4510676436363634,
"spacegroup": 167
},
{
"id": "jvasp-116744",
"created_at": "2022-09-04T14:38:51.257608Z",
"updated_at": "2022-09-04T14:38:51.257627Z",
"structure_string": "Ca8 Rh2 N8\n1.0\n5.964988 -0.014192 1.293118\n1.577244 5.258071 2.302250\n0.024226 0.032707 8.665377\nCa Rh N\n8 2 8\ndirect\n0.787321 0.586725 0.153525 Ca\n0.212679 0.413275 0.846475 Ca\n0.720500 0.213324 0.986803 Ca\n0.279500 0.786677 0.013198 Ca\n0.731567 0.476729 0.573102 Ca\n0.268434 0.523272 0.426899 Ca\n0.215225 0.956459 0.619512 Ca\n0.784775 0.043542 0.380489 Ca\n0.289630 0.145877 0.240781 Rh\n0.710370 0.854124 0.759220 Rh\n0.982999 0.676525 0.619231 N\n0.017001 0.323475 0.380769 N\n0.947073 0.857617 0.884443 N\n0.052928 0.142384 0.115557 N\n0.509357 0.618833 0.793722 N\n0.490643 0.381167 0.206279 N\n0.531400 0.833069 0.326198 N\n0.468600 0.166932 0.673803 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Rh",
"N"
],
"chemical_system": "Ca-N-Rh",
"density": 3.906112958170119,
"density_atomic": 0.06631550151410878,
"volume": 271.4297500437429,
"volume_molar": 9.081045340083532,
"formula_full": "Ca8 Rh2 N8",
"formula_reduced": "Ca4RhN4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 2.777519742222222,
"spacegroup": 2
},
{
"id": "jvasp-117237",
"created_at": "2022-09-04T14:38:49.563159Z",
"updated_at": "2022-09-04T14:38:49.563181Z",
"structure_string": "Ca8 Ru2 N8\n1.0\n5.920323 -0.015455 1.230553\n1.700225 5.330127 2.186298\n0.005258 0.036112 8.657060\nCa Ru N\n8 2 8\ndirect\n0.783642 0.582240 0.153044 Ca\n0.216357 0.417759 0.846956 Ca\n0.725843 0.210080 0.981126 Ca\n0.274156 0.789919 0.018875 Ca\n0.733249 0.487862 0.569234 Ca\n0.266750 0.512137 0.430766 Ca\n0.209041 0.952735 0.621010 Ca\n0.790959 0.047264 0.378990 Ca\n0.299094 0.141276 0.242915 Ru\n0.700906 0.858724 0.757085 Ru\n0.981821 0.683001 0.617618 N\n0.018178 0.316998 0.382382 N\n0.946274 0.844955 0.888829 N\n0.053725 0.155044 0.111172 N\n0.520226 0.621053 0.797019 N\n0.479773 0.378947 0.202981 N\n0.508025 0.830843 0.336234 N\n0.491974 0.169156 0.663766 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Ru",
"N"
],
"chemical_system": "Ca-N-Ru",
"density": 3.8615461025432096,
"density_atomic": 0.06593798524143898,
"volume": 272.98377307239633,
"volume_molar": 9.133037259099268,
"formula_full": "Ca8 Ru2 N8",
"formula_reduced": "Ca4RuN4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 2.979052797777777,
"spacegroup": 2
},
{
"id": "jvasp-97689",
"created_at": "2022-09-04T14:36:11.974691Z",
"updated_at": "2022-09-04T14:36:11.974718Z",
"structure_string": "Ca8 Ru4 O16\n1.0\n5.368336 -0.000000 0.000000\n0.000000 5.471050 0.000000\n0.000000 0.000000 12.108209\nCa Ru O\n8 4 16\ndirect\n0.989916 0.950774 0.651349 Ca\n0.489915 0.549226 0.348651 Ca\n0.010085 0.450774 0.848651 Ca\n0.510085 0.049226 0.151349 Ca\n0.489915 0.950774 0.848651 Ca\n0.989916 0.549226 0.151349 Ca\n0.510085 0.450774 0.651349 Ca\n0.010085 0.049226 0.348651 Ca\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.305131 0.697765 0.524040 O\n0.805132 0.802235 0.475960 O\n0.438754 0.980628 0.333180 O\n0.805132 0.697765 0.975960 O\n0.305131 0.802235 0.024040 O\n0.194869 0.197765 0.524040 O\n0.694869 0.302235 0.475960 O\n0.938754 0.980628 0.166821 O\n0.438754 0.519372 0.833180 O\n0.061247 0.480628 0.333180 O\n0.561247 0.019372 0.666821 O\n0.061247 0.019372 0.833180 O\n0.561247 0.480628 0.166821 O\n0.938754 0.519372 0.666821 O\n0.194869 0.302235 0.024040 O\n0.694869 0.197765 0.975960 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Ru",
"O"
],
"chemical_system": "Ca-O-Ru",
"density": 4.580164432442826,
"density_atomic": 0.07873498491969642,
"volume": 355.62336143910903,
"volume_molar": 7.648621214752395,
"formula_full": "Ca8 Ru4 O16",
"formula_reduced": "Ca2RuO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.81988362,
"spacegroup": 61
},
{
"id": "jvasp-13291",
"created_at": "2022-09-04T14:37:04.798343Z",
"updated_at": "2022-09-04T14:37:04.798378Z",
"structure_string": "Ca8 Sb4 S2\n1.0\n7.980778 0.128602 0.000000\n-2.539012 7.567217 0.000000\n-2.720883 -3.847910 6.442029\nCa Sb S\n8 4 2\ndirect\n-0.000351 0.869410 0.511450 Ca\n0.511802 0.000352 0.369762 Ca\n0.130590 0.142040 0.130239 Ca\n0.369410 0.499648 0.011450 Ca\n0.642041 0.630590 0.630239 Ca\n0.500352 0.011801 0.869762 Ca\n0.857961 0.488199 0.988550 Ca\n0.988199 0.357960 0.488550 Ca\n0.123454 0.750000 0.873454 Sb\n0.250000 0.623454 0.373453 Sb\n0.376547 0.250000 0.626547 Sb\n0.750000 0.876547 0.126547 Sb\n0.625000 0.375000 0.250000 S\n0.875001 0.125000 0.750000 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"S"
],
"chemical_system": "Ca-S-Sb",
"density": 3.700983174938429,
"density_atomic": 0.035791687362613615,
"volume": 391.1522767329424,
"volume_molar": 16.825529064858944,
"formula_full": "Ca8 Sb4 S2",
"formula_reduced": "Ca4Sb2S",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.3484876971428573,
"spacegroup": 122
}
]
}