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=nsites&page=4591",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4589",
"results": [
{
"id": "jvasp-102001",
"created_at": "2022-09-04T14:36:51.541045Z",
"updated_at": "2022-09-04T14:36:51.541069Z",
"structure_string": "H12 C22 O8\n1.0\n6.922993 0.103923 3.636588\n2.806657 7.376357 0.518574\n0.048001 0.131666 7.886683\nH C O\n12 22 8\ndirect\n0.637021 0.087202 0.007574 H\n0.947002 0.937667 0.311417 H\n0.241417 0.172278 0.605889 H\n0.758582 0.827723 0.394110 H\n0.679381 0.517645 0.375518 H\n0.320619 0.482356 0.624481 H\n0.052998 0.062334 0.688582 H\n0.619875 0.195276 0.468365 H\n0.221890 0.006239 0.338674 H\n0.778110 0.993761 0.661326 H\n0.362979 0.912798 -0.007574 H\n0.380125 0.804725 0.531635 H\n0.320165 0.383168 0.217652 C\n0.098101 0.164212 0.727909 C\n0.901899 0.835789 0.272091 C\n0.991562 0.237523 0.050971 C\n0.008437 0.762478 0.949029 C\n0.860246 0.385456 0.992506 C\n0.139754 0.614544 0.007494 C\n0.925672 0.343831 0.803412 C\n0.074327 0.656169 0.196588 C\n0.679834 0.616833 0.782348 C\n0.599444 0.663598 0.988053 C\n0.310382 0.449616 0.903460 C\n0.689617 0.550384 0.096540 C\n0.569700 0.172831 0.922393 C\n0.400555 0.336402 0.011946 C\n0.647901 0.122272 0.728011 C\n0.352099 0.877728 0.271988 C\n0.430300 0.827170 0.077607 C\n0.441202 0.765865 0.378803 C\n0.390947 0.396513 0.707533 C\n0.609053 0.603487 0.292466 C\n0.558798 0.234136 0.621197 C\n0.867442 0.890542 0.107293 O\n0.382136 0.293163 0.323678 O\n0.617864 0.706838 0.676321 O\n0.153130 0.552645 0.304151 O\n0.846869 0.447356 0.695848 O\n0.007378 0.782130 0.794171 O\n0.992621 0.217871 0.205829 O\n0.132558 0.109459 0.892707 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.6783679186510052,
"density_atomic": 0.10499190652363231,
"volume": 400.0308346676831,
"volume_molar": 5.735814273116847,
"formula_full": "H12 C22 O8",
"formula_reduced": "H6C11O4",
"formula_anonymous": "A4B6C11",
"energy_above_hull": 5.50517019047619,
"spacegroup": 2
},
{
"id": "jvasp-104011",
"created_at": "2022-09-04T14:36:51.634367Z",
"updated_at": "2022-09-04T14:36:51.634387Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.421855 -0.064144 0.274256\n1.428171 4.195667 0.329308\n-0.011557 -0.140125 19.251801\nSn H C F\n2 24 12 4\ndirect\n0.314439 0.714661 0.536515 Sn\n0.212519 0.443385 0.059705 Sn\n0.830859 -0.012115 0.902186 H\n0.490517 0.962416 0.955348 H\n0.384142 0.598007 0.876695 H\n0.750371 0.557058 0.829965 H\n0.077571 0.740294 0.367266 H\n0.695086 0.394127 0.442199 H\n0.573967 0.798295 0.411847 H\n0.286716 0.256684 0.292383 H\n0.650113 0.159636 0.334181 H\n0.355534 0.770504 0.245674 H\n0.717484 0.682558 0.287713 H\n0.150606 0.364179 0.410857 H\n0.543756 0.128699 0.784995 H\n0.177244 0.163069 0.830430 H\n0.721678 0.506765 0.725382 H\n0.669398 0.844334 0.669180 H\n0.649986 0.300395 0.621558 H\n0.590048 0.274589 0.177458 H\n0.254732 0.409964 0.657184 H\n0.947144 0.201011 0.219125 H\n0.961953 0.757604 0.171708 H\n0.641376 0.782212 0.120328 H\n0.132547 0.704744 0.761196 H\n0.104446 0.057887 0.711106 H\n0.444533 0.360831 0.317643 C\n0.548358 0.728165 0.856402 C\n0.487518 0.602141 0.431751 C\n0.267790 0.523665 0.382968 C\n0.674708 0.843291 0.917066 C\n0.560719 0.572901 0.263746 C\n0.740529 0.395561 0.200473 C\n0.545131 0.682480 0.693294 C\n0.269682 0.863671 0.741475 C\n0.846369 0.610903 0.145912 C\n0.448720 0.502063 0.638318 C\n0.381163 -0.005745 0.803825 C\n0.083602 0.990617 0.040777 F\n0.196029 0.200627 0.539089 F\n0.822958 0.824944 0.536970 F\n0.874119 0.558916 0.953705 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"F"
],
"chemical_system": "C-F-H-Sn",
"density": 2.2276258669314903,
"density_atomic": 0.11695975035143108,
"volume": 359.09789370960385,
"volume_molar": 5.1489001489017925,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 4.037994393571429,
"spacegroup": 1
},
{
"id": "jvasp-30159",
"created_at": "2022-09-04T14:36:50.405576Z",
"updated_at": "2022-09-04T14:36:50.405608Z",
"structure_string": "Mn2 P4 H16 O20\n1.0\n5.273410 0.000000 -0.341566\n0.000000 10.255596 0.000000\n0.132836 0.000000 7.174987\nMn P H O\n2 4 16 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.255999 0.716237 0.161253 P\n0.755999 0.783763 0.661253 P\n0.744002 0.283763 0.838746 P\n0.244002 0.216237 0.338747 P\n0.152562 0.106234 0.599202 H\n0.847439 0.893766 0.400798 H\n0.347439 0.606235 0.900799 H\n0.173836 0.450529 0.779606 H\n0.673836 0.049471 0.279606 H\n0.826164 0.549471 0.220394 H\n0.326165 0.950529 0.720394 H\n0.652561 0.393766 0.099201 H\n0.116518 0.274090 0.989663 H\n0.383483 0.774090 0.510338 H\n0.883483 0.725910 0.010337 H\n0.059113 0.576314 0.677099 H\n0.559113 0.923687 0.177099 H\n0.940887 0.423687 0.322900 H\n0.440888 0.076313 0.822901 H\n0.616517 0.225910 0.489662 H\n0.529976 0.172962 0.382964 O\n0.426914 0.643022 0.021672 O\n0.926914 0.856979 0.521672 O\n0.274389 0.034113 0.780458 O\n0.073086 0.143022 0.478327 O\n0.029977 0.327038 0.882964 O\n0.774388 0.465887 0.280457 O\n0.573087 0.356979 0.978327 O\n0.470024 0.827039 0.617036 O\n0.834568 0.831362 0.856730 O\n0.165432 0.168638 0.143270 O\n0.665433 0.331362 0.643270 O\n0.334568 0.668639 0.356730 O\n0.226197 0.363863 0.363335 O\n0.726197 0.136138 0.863335 O\n0.773804 0.636138 0.636665 O\n0.273804 0.863863 0.136665 O\n0.725612 0.965887 0.219541 O\n0.970024 0.672962 0.117036 O\n0.225612 0.534114 0.719542 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 2.435808729898229,
"density_atomic": 0.1081073574871004,
"volume": 388.502697469148,
"volume_molar": 5.570518880473584,
"formula_full": "Mn2 P4 H16 O20",
"formula_reduced": "MnP2(H4O5)2",
"formula_anonymous": "AB2C8D10",
"energy_above_hull": 3.240698249589491,
"spacegroup": 14
},
{
"id": "jvasp-101795",
"created_at": "2022-09-04T14:36:38.047886Z",
"updated_at": "2022-09-04T14:36:38.047915Z",
"structure_string": "H12 C24 S6\n1.0\n6.550367 0.208018 -1.240865\n-0.164483 7.890542 -0.250367\n0.166993 -0.074089 9.526559\nH C S\n12 24 6\ndirect\n0.212146 0.078904 0.965222 H\n0.954731 0.302004 0.900291 H\n0.848753 0.068494 0.037941 H\n0.348754 0.068494 0.537942 H\n0.588054 0.287720 0.972398 H\n0.088056 0.287721 0.472398 H\n0.454731 0.302004 0.400292 H\n0.255168 0.552031 0.630268 H\n0.812899 0.790604 0.962763 H\n0.312900 0.790605 0.462764 H\n0.712147 0.078905 0.465222 H\n0.755168 0.552031 0.130269 H\n0.004775 0.313155 0.683155 C\n0.504774 0.313154 0.183155 C\n0.977058 0.942301 0.295393 C\n0.477058 0.942300 0.795394 C\n0.856850 0.452075 0.643054 C\n0.183487 0.120793 0.856014 C\n0.683488 0.120794 0.356014 C\n0.038198 0.247704 0.820097 C\n0.538198 0.247705 0.320097 C\n0.800604 0.055948 0.255540 C\n0.356849 0.452074 0.143054 C\n0.300604 0.055947 0.755540 C\n0.261128 0.118313 0.617057 C\n0.115987 0.243218 0.580903 C\n0.163998 0.746827 0.475840 C\n0.663997 0.746826 0.975840 C\n0.615985 0.243217 0.080902 C\n0.632652 0.617027 0.063403 C\n0.927524 0.580218 0.559712 C\n0.132653 0.617028 0.563403 C\n0.984144 0.816006 0.402621 C\n0.484143 0.816005 0.902621 C\n0.761127 0.118313 0.117057 C\n0.427523 0.580218 0.059712 C\n0.630737 0.457144 0.693259 S\n0.773011 0.715359 0.447629 S\n0.273009 0.715358 0.947629 S\n0.183056 0.963987 0.220609 S\n0.683057 0.963986 0.720609 S\n0.130736 0.457144 0.193260 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"H",
"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.6556239971397044,
"density_atomic": 0.08498499497219665,
"volume": 494.20488891880916,
"volume_molar": 7.08612239368865,
"formula_full": "H12 C24 S6",
"formula_reduced": "H2C4S",
"formula_anonymous": "AB2C4",
"energy_above_hull": 5.100732857142857,
"spacegroup": 1
},
{
"id": "jvasp-96944",
"created_at": "2022-09-04T14:36:20.610070Z",
"updated_at": "2022-09-04T14:36:20.610096Z",
"structure_string": "Ba9 Mg3 Si6 O24\n1.0\n9.793012 0.000000 -0.000000\n-4.896506 8.480998 -0.000000\n-0.000000 -0.000000 7.334133\nBa Mg Si O\n9 3 6 24\ndirect\n0.666027 0.667725 0.177868 Ba\n0.332274 0.998303 0.177868 Ba\n0.998302 0.666028 0.822132 Ba\n0.667725 0.001697 0.822132 Ba\n0.666667 0.333333 0.492641 Ba\n0.333972 0.332275 0.822132 Ba\n0.001697 0.333972 0.177868 Ba\n0.333333 0.666667 0.507359 Ba\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.983903 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.016096 Mg\n0.671014 0.008571 0.258929 Si\n0.337557 0.328986 0.258929 Si\n0.991428 0.662443 0.258929 Si\n0.662442 0.671014 0.741071 Si\n0.328986 0.991429 0.741071 Si\n0.008571 0.337558 0.741071 Si\n0.047873 0.355535 0.524679 O\n0.491084 0.156786 0.801437 O\n0.508922 0.665681 0.848361 O\n0.508916 0.843214 0.198562 O\n0.307662 0.952127 0.524679 O\n0.843213 0.334298 0.801437 O\n0.843242 0.508923 0.151639 O\n0.334298 0.491084 0.198562 O\n0.174416 0.175356 0.175676 O\n0.355535 0.307662 0.475321 O\n0.665702 0.508916 0.801437 O\n0.825584 0.824644 0.824324 O\n0.175356 0.000940 0.824324 O\n0.999060 0.174416 0.824324 O\n0.952127 0.644465 0.475321 O\n0.334319 0.843242 0.848361 O\n0.665680 0.156758 0.151639 O\n0.491077 0.334320 0.151639 O\n0.644464 0.692338 0.524679 O\n0.156786 0.665702 0.198562 O\n0.824644 0.999060 0.175676 O\n0.156758 0.491078 0.848361 O\n0.692337 0.047873 0.475321 O\n0.000940 0.825584 0.175676 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Si",
"O"
],
"chemical_system": "Ba-Mg-O-Si",
"density": 5.074189148168894,
"density_atomic": 0.06895047487167687,
"volume": 609.1328606244676,
"volume_molar": 8.734009114814299,
"formula_full": "Ba9 Mg3 Si6 O24",
"formula_reduced": "Ba3Mg(SiO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 1.8898994399999995,
"spacegroup": 147
},
{
"id": "jvasp-60812",
"created_at": "2022-09-04T14:36:19.171332Z",
"updated_at": "2022-09-04T14:36:19.171357Z",
"structure_string": "Li6 Al6 Ge6 O24\n1.0\n5.053547 -6.929536 0.002499\n5.053547 6.929537 0.002500\n-4.452012 -0.000001 7.330512\nLi Al Ge O\n6 6 6 24\ndirect\n0.237752 0.073147 0.468745 Li\n0.762249 0.926853 0.531255 Li\n0.926853 0.531255 0.762248 Li\n0.531255 0.762249 0.926853 Li\n0.073147 0.468746 0.237752 Li\n0.468746 0.237752 0.073147 Li\n0.791457 0.564032 0.385413 Al\n0.385413 0.791457 0.564032 Al\n0.564032 0.385413 0.791456 Al\n0.208544 0.435969 0.614587 Al\n0.614587 0.208544 0.435968 Al\n0.435969 0.614587 0.208544 Al\n0.134510 0.893585 0.720368 Ge\n0.720369 0.134510 0.893584 Ge\n0.279632 0.865491 0.106416 Ge\n0.865491 0.106416 0.279631 Ge\n0.893585 0.720369 0.134510 Ge\n0.106416 0.279632 0.865490 Ge\n0.653271 0.335213 0.314327 O\n0.044887 0.326790 0.377399 O\n0.673211 0.622602 0.955113 O\n0.622602 0.955113 0.673210 O\n0.955113 0.673211 0.622601 O\n0.664788 0.685673 0.346729 O\n0.685673 0.346729 0.664787 O\n0.346729 0.664788 0.685673 O\n0.335213 0.314327 0.653271 O\n0.314327 0.653271 0.335212 O\n0.022955 0.042576 0.717498 O\n0.260097 0.923535 0.595391 O\n0.717499 0.022955 0.042576 O\n0.977046 0.957425 0.282502 O\n0.957425 0.282502 0.977045 O\n0.282502 0.977046 0.957424 O\n0.739904 0.076466 0.404609 O\n0.076466 0.404610 0.739904 O\n0.404610 0.739904 0.076466 O\n0.377399 0.044887 0.326790 O\n0.923535 0.595391 0.260096 O\n0.595391 0.260097 0.923534 O\n0.042576 0.717499 0.022955 O\n0.326790 0.377399 0.044887 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Al",
"Ge",
"O"
],
"chemical_system": "Al-Ge-Li-O",
"density": 3.308892450526412,
"density_atomic": 0.08178130826495658,
"volume": 513.5647850475518,
"volume_molar": 7.363712916513097,
"formula_full": "Li6 Al6 Ge6 O24",
"formula_reduced": "LiAlGeO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.738856107142857,
"spacegroup": 148
},
{
"id": "jvasp-25025",
"created_at": "2022-09-04T14:38:28.427103Z",
"updated_at": "2022-09-04T14:38:28.427135Z",
"structure_string": "Ba10 P6 Cl2 O24\n1.0\n5.172889 -8.959706 0.000000\n5.172889 8.959706 -0.000000\n0.000000 -0.000000 7.701696\nBa P Cl O\n10 6 2 24\ndirect\n0.333333 0.666667 -0.000604 Ba\n0.015966 0.756239 0.750000 Ba\n0.984034 0.243761 0.250000 Ba\n0.243761 0.259728 0.750000 Ba\n0.259728 0.015966 0.250000 Ba\n0.666667 0.333333 0.499396 Ba\n0.333333 0.666667 0.500604 Ba\n0.740273 0.984034 0.750000 Ba\n0.756239 0.740273 0.250000 Ba\n0.666667 0.333333 0.000604 Ba\n0.406474 0.035212 0.750000 P\n0.371261 0.406474 0.250000 P\n0.593527 0.964788 0.250000 P\n0.964788 0.371261 0.750000 P\n0.628739 0.593527 0.750000 P\n0.035212 0.628739 0.250000 P\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.730136 0.643972 0.913969 O\n0.086164 0.730136 0.413968 O\n0.913836 0.269863 0.913969 O\n0.580530 0.116421 0.750000 O\n0.522879 0.659976 0.750000 O\n0.269863 0.356028 0.413968 O\n0.730136 0.643972 0.586032 O\n0.419470 0.883579 0.250000 O\n0.116421 0.535890 0.250000 O\n0.464110 0.580530 0.250000 O\n0.643972 0.913836 0.086032 O\n0.862903 0.522879 0.250000 O\n0.086164 0.730136 0.086032 O\n0.340024 0.862903 0.750000 O\n0.913836 0.269863 0.586032 O\n0.883579 0.464110 0.750000 O\n0.477121 0.340024 0.250000 O\n0.643972 0.913836 0.413968 O\n0.137097 0.477121 0.750000 O\n0.356028 0.086164 0.913969 O\n0.269863 0.356028 0.086032 O\n0.356028 0.086164 0.586032 O\n0.535890 0.419470 0.750000 O\n0.659976 0.137097 0.250000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"P",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-P",
"density": 4.684531643233837,
"density_atomic": 0.05883096930938477,
"volume": 713.9097059429229,
"volume_molar": 10.236344616948784,
"formula_full": "Ba10 P6 Cl2 O24",
"formula_reduced": "Ba5P3ClO12",
"formula_anonymous": "AB3C5D12",
"energy_above_hull": 2.071844877023809,
"spacegroup": 176
},
{
"id": "jvasp-33530",
"created_at": "2022-09-04T14:38:02.953098Z",
"updated_at": "2022-09-04T14:38:02.953130Z",
"structure_string": "Si2 H20 O8 F12\n1.0\n5.804642 0.000000 -1.557941\n0.000000 9.946337 0.000000\n0.058102 0.000000 6.447332\nSi H O F\n2 20 8 12\ndirect\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.610313 0.356008 0.631815 H\n0.389686 0.643992 0.368185 H\n0.610313 0.143992 0.131815 H\n0.744874 0.224495 0.736173 H\n0.255125 0.724495 0.763827 H\n0.255125 0.775505 0.263827 H\n0.744874 0.275505 0.236173 H\n0.432658 0.191860 0.628377 H\n0.567341 0.691860 0.871622 H\n0.389686 0.856009 0.868185 H\n0.432658 0.308140 0.128377 H\n0.173724 0.114862 0.649750 H\n0.826275 0.614862 0.850250 H\n0.826276 0.885139 0.350250 H\n0.173724 0.385138 0.149750 H\n0.216291 0.122302 0.410481 H\n0.783709 0.622302 0.089519 H\n0.783708 0.877699 0.589518 H\n0.216291 0.377698 0.910481 H\n0.567342 0.808140 0.371623 H\n0.597824 0.273915 0.715705 O\n0.402175 0.773915 0.784295 O\n0.402176 0.726086 0.284295 O\n0.597824 0.226085 0.215705 O\n0.706420 0.612982 0.933156 O\n0.706420 0.887018 0.433156 O\n0.293580 0.387018 0.066844 O\n0.293579 0.112982 0.566844 O\n0.969179 0.394473 0.279528 F\n0.066040 0.363987 0.668493 F\n0.933959 0.863987 0.831507 F\n0.933959 0.636013 0.331507 F\n0.066040 0.136013 0.168493 F\n0.282679 0.519838 0.509479 F\n0.717320 0.019838 0.990520 F\n0.717320 0.480162 0.490520 F\n0.282680 0.980162 0.009480 F\n0.030820 0.605527 0.720472 F\n0.969179 0.105527 0.779528 F\n0.030820 0.894473 0.220472 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Si",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Si",
"density": 1.9238552076980504,
"density_atomic": 0.11255932378776312,
"volume": 373.1365700027955,
"volume_molar": 5.350192731572449,
"formula_full": "Si2 H20 O8 F12",
"formula_reduced": "SiH10(O2F3)2",
"formula_anonymous": "AB4C6D10",
"energy_above_hull": 2.1897530616666665,
"spacegroup": 14
},
{
"id": "jvasp-25784",
"created_at": "2022-09-04T14:37:38.065173Z",
"updated_at": "2022-09-04T14:37:38.065202Z",
"structure_string": "K6 Zr6 F30\n1.0\n7.390987 -0.031642 -0.035257\n3.391795 7.774255 -0.047579\n3.316588 1.461823 10.073570\nK Zr F\n6 6 30\ndirect\n0.714589 0.505675 0.770584 K\n0.745694 0.152609 0.069799 K\n0.223865 0.183250 0.574893 K\n0.776136 0.816749 0.425107 K\n0.254307 0.847391 0.930200 K\n0.285411 0.494324 0.229415 K\n0.717832 0.026633 0.743775 Zr\n0.234057 0.340366 0.918704 Zr\n0.282168 0.973366 0.256224 Zr\n0.258022 0.665418 0.568948 Zr\n0.741978 0.334581 0.431052 Zr\n0.765943 0.659634 0.081295 Zr\n0.666195 0.870014 0.937682 F\n0.018939 0.275698 0.887674 F\n0.012458 0.403173 0.104300 F\n0.177613 0.759674 0.375659 F\n0.653137 0.833732 0.709633 F\n0.685139 0.557885 0.279885 F\n0.335269 0.497981 0.969803 F\n0.421939 0.762978 0.139337 F\n0.314861 0.442114 0.720115 F\n0.968044 0.424969 0.402893 F\n0.937504 0.003154 0.827788 F\n0.407264 0.443160 0.460464 F\n0.990403 0.888516 0.611067 F\n0.346863 0.166267 0.290367 F\n0.578061 0.237021 0.860662 F\n0.612127 0.887795 0.199101 F\n0.062496 0.996845 0.172211 F\n0.987542 0.596826 0.895700 F\n0.690132 0.248402 0.293270 F\n0.309869 0.751598 0.706730 F\n0.664732 0.502018 0.030197 F\n0.009598 0.111483 0.388932 F\n0.387874 0.112204 0.800899 F\n0.031956 0.575031 0.597107 F\n0.822388 0.240326 0.624340 F\n0.333805 0.129985 0.062317 F\n0.981061 0.724301 0.112326 F\n0.627204 0.129065 0.553288 F\n0.592737 0.556840 0.539535 F\n0.372796 0.870934 0.446712 F\n",
"nsites": 42,
"nelements": 3,
"elements": [
"K",
"Zr",
"F"
],
"chemical_system": "F-K-Zr",
"density": 3.8627489522918297,
"density_atomic": 0.07226976444540678,
"volume": 581.1559000130293,
"volume_molar": 8.332863412816545,
"formula_full": "K6 Zr6 F30",
"formula_reduced": "KZrF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0225689735714282,
"spacegroup": 2
},
{
"id": "jvasp-29258",
"created_at": "2022-09-04T14:37:39.362825Z",
"updated_at": "2022-09-04T14:37:39.362842Z",
"structure_string": "Zr12 C2 Cl28\n1.0\n9.446717 0.003360 -0.000000\n-1.052497 9.387903 -0.000000\n-0.000000 0.000000 11.527650\nZr C Cl\n12 2 28\ndirect\n0.453899 0.687846 0.882609 Zr\n0.187846 0.953899 0.617391 Zr\n0.312153 0.546100 0.117391 Zr\n0.546100 0.312153 0.117391 Zr\n0.953900 0.187847 0.617391 Zr\n0.812154 0.046100 0.382609 Zr\n0.687847 0.453899 0.882609 Zr\n0.351243 0.351243 0.892584 Zr\n0.148757 0.148757 0.392584 Zr\n0.851243 0.851243 0.607416 Zr\n0.648757 0.648757 0.107416 Zr\n0.046100 0.812153 0.382609 Zr\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.286234 0.536164 0.749309 Cl\n0.746461 0.253539 0.500000 Cl\n0.753540 0.246460 0.000000 Cl\n0.253539 0.746460 0.500000 Cl\n0.246460 0.753539 0.000000 Cl\n0.842989 0.842988 0.235008 Cl\n0.657011 0.657011 0.735008 Cl\n0.342989 0.342989 0.264992 Cl\n0.157011 0.157011 0.764992 Cl\n0.093597 0.593597 0.250000 Cl\n0.906403 0.406403 0.750000 Cl\n0.593597 0.093597 0.250000 Cl\n0.213766 0.963835 0.249309 Cl\n0.129000 0.379287 0.008724 Cl\n0.879287 0.629000 0.491276 Cl\n0.620713 0.871000 0.991276 Cl\n0.871000 0.620713 0.991276 Cl\n0.629000 0.879287 0.491276 Cl\n0.120713 0.371000 0.508724 Cl\n0.406403 0.906403 0.750000 Cl\n0.963836 0.213766 0.249309 Cl\n0.536164 0.286234 0.749309 Cl\n0.713766 0.463836 0.250691 Cl\n0.786234 0.036164 0.750691 Cl\n0.036164 0.786234 0.750691 Cl\n0.463836 0.713766 0.250691 Cl\n0.371000 0.120713 0.508724 Cl\n0.379287 0.129000 0.008724 Cl\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"C",
"Cl"
],
"chemical_system": "C-Cl-Zr",
"density": 3.429340896991935,
"density_atomic": 0.04108106482285929,
"volume": 1022.3688256646498,
"volume_molar": 14.659164230448622,
"formula_full": "Zr12 C2 Cl28",
"formula_reduced": "Zr6CCl14",
"formula_anonymous": "AB6C14",
"energy_above_hull": 1.9212835211904769,
"spacegroup": 64
},
{
"id": "jvasp-32062",
"created_at": "2022-09-04T14:38:04.270290Z",
"updated_at": "2022-09-04T14:38:04.270315Z",
"structure_string": "Zn2 B16 H16 N8\n1.0\n6.948853 -0.000000 -0.000000\n-0.000000 6.948853 -0.000000\n-0.000000 -0.000000 9.375213\nZn B H N\n2 16 16 8\ndirect\n0.250000 0.750000 0.750000 Zn\n0.750000 0.250000 0.250000 Zn\n0.250000 0.624906 0.389819 B\n0.250000 0.875094 0.389819 B\n0.624906 0.250000 0.889819 B\n0.875094 0.250000 0.889819 B\n0.750000 0.375094 0.610181 B\n0.375094 0.750000 0.110181 B\n0.124906 0.750000 0.110181 B\n0.750000 0.124906 0.610181 B\n0.250000 0.927008 0.206332 B\n0.572991 0.250000 0.706332 B\n0.927008 0.250000 0.706332 B\n0.750000 0.427008 0.793667 B\n0.750000 0.072992 0.793667 B\n0.427008 0.750000 0.293667 B\n0.072992 0.750000 0.293667 B\n0.250000 0.572991 0.206332 B\n0.492354 0.750000 0.017319 H\n0.250000 0.507646 0.482681 H\n0.250000 -0.007646 0.482681 H\n0.507646 0.250000 0.982680 H\n-0.007646 0.250000 0.982680 H\n0.750000 0.492354 0.517319 H\n0.750000 0.007646 0.517319 H\n0.007646 0.750000 0.017319 H\n0.750000 0.901362 0.805556 H\n0.250000 0.098637 0.194444 H\n0.401363 0.250000 0.694444 H\n0.098637 0.250000 0.694444 H\n0.750000 0.598637 0.805556 H\n0.598637 0.750000 0.305556 H\n0.901362 0.750000 0.305556 H\n0.250000 0.401363 0.194444 H\n0.250000 0.512919 0.874239 N\n0.487081 0.750000 0.625760 N\n0.012919 0.750000 0.625760 N\n0.750000 0.487081 0.125761 N\n0.750000 0.012919 0.125761 N\n0.512919 0.250000 0.374239 N\n0.987081 0.250000 0.374239 N\n0.250000 0.987081 0.874239 N\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Zn",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Zn",
"density": 1.5845281404419542,
"density_atomic": 0.09277733598788207,
"volume": 452.69676643319167,
"volume_molar": 6.49096106918458,
"formula_full": "Zn2 B16 H16 N8",
"formula_reduced": "ZnB8(H2N)4",
"formula_anonymous": "AB4C8D8",
"energy_above_hull": 4.5981920984126985,
"spacegroup": 137
},
{
"id": "jvasp-59298",
"created_at": "2022-09-04T14:38:04.429994Z",
"updated_at": "2022-09-04T14:38:04.430004Z",
"structure_string": "Sr6 Al12 O24\n1.0\n4.489666 -7.776328 -0.000000\n4.489666 7.776328 -0.000000\n-0.000000 0.000000 8.422156\nSr Al O\n6 12 24\ndirect\n0.666668 0.333333 0.281714 Sr\n0.333333 0.666668 0.781714 Sr\n0.666668 0.333333 0.742308 Sr\n0.333333 0.666668 0.242308 Sr\n0.000000 0.000000 0.760667 Sr\n0.000000 0.000000 0.260667 Sr\n0.663687 0.979395 0.554190 Al\n0.684293 0.663687 0.054190 Al\n0.979395 0.315708 0.054190 Al\n0.315708 0.336314 0.554190 Al\n0.336314 0.020606 0.054190 Al\n0.020606 0.684293 0.554190 Al\n0.677192 0.660806 0.447229 Al\n0.983615 0.322810 0.447229 Al\n0.016386 0.677191 0.947229 Al\n0.322809 0.339195 0.947229 Al\n0.339195 0.016386 0.447229 Al\n0.660806 0.983615 0.947229 Al\n0.110724 0.880579 0.040033 O\n0.769856 0.889277 0.040033 O\n0.230145 0.110724 0.540033 O\n0.889277 0.119422 0.540033 O\n0.729487 0.631379 0.251155 O\n0.631379 0.901892 0.751155 O\n0.901892 0.270514 0.251155 O\n0.098109 0.729487 0.751155 O\n0.880580 0.769856 0.540033 O\n0.119421 0.230145 0.040033 O\n0.790284 0.582423 0.935165 O\n0.093637 0.542060 0.020333 O\n0.582423 0.792139 0.435165 O\n0.417578 0.207862 0.935165 O\n0.792139 0.209717 0.935165 O\n0.209717 0.417578 0.435165 O\n0.448423 0.906364 0.020333 O\n0.542060 0.448422 0.520333 O\n0.906364 0.457941 0.520333 O\n0.270514 0.368622 0.751155 O\n0.457941 0.551579 0.020333 O\n0.551578 0.093637 0.520333 O\n0.207862 0.790284 0.435165 O\n0.368622 0.098108 0.251155 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Sr",
"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 3.48289802358539,
"density_atomic": 0.07141795479309643,
"volume": 588.0874091351031,
"volume_molar": 8.432250373798334,
"formula_full": "Sr6 Al12 O24",
"formula_reduced": "SrAl2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5555494157142855,
"spacegroup": 173
}
]
}