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=47",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=45",
"results": [
{
"id": "jvasp-97448",
"created_at": "2022-09-04T14:36:14.398992Z",
"updated_at": "2022-09-04T14:36:14.399028Z",
"structure_string": "Sb4 S4 Br12 F24\n1.0\n8.038151 0.000000 0.000000\n0.000000 9.036977 0.000000\n0.000000 0.000000 12.546583\nSb S Br F\n4 4 12 24\ndirect\n0.313699 0.965518 0.185355 Sb\n0.686301 0.465518 0.314645 Sb\n0.186301 0.034483 0.685355 Sb\n0.813699 0.534483 0.814645 Sb\n0.644629 0.024956 0.476025 S\n0.355371 0.524956 0.023975 S\n0.144629 0.475045 0.523975 S\n0.855371 0.975045 0.976024 S\n0.208996 0.315360 0.399089 Br\n0.708996 0.184640 0.600910 Br\n0.640395 0.813041 0.562250 Br\n0.791004 0.815360 0.100910 Br\n0.133188 0.503558 0.127549 Br\n0.859605 0.186960 0.062250 Br\n0.866812 0.003558 0.372451 Br\n0.633188 0.996443 0.872451 Br\n0.140395 0.686960 0.437750 Br\n0.366812 0.496442 0.627549 Br\n0.291004 0.684640 0.899089 Br\n0.359605 0.313041 0.937750 Br\n0.220216 0.155345 0.222906 F\n0.302230 0.027851 0.551325 F\n0.900720 0.726375 0.850937 F\n0.400720 0.773626 0.149063 F\n0.619663 0.625178 0.750470 F\n0.802230 0.472149 0.448674 F\n0.002009 0.437720 0.875965 F\n0.697770 0.527851 0.948674 F\n0.497991 0.562280 0.375965 F\n0.119663 0.874822 0.249530 F\n0.921748 0.548090 0.678793 F\n0.720216 0.344655 0.777094 F\n0.880337 0.374822 0.250470 F\n0.197770 0.972150 0.051326 F\n0.779783 0.655345 0.277094 F\n0.421748 0.951911 0.321207 F\n0.279784 0.844655 0.722906 F\n0.099280 0.226375 0.649062 F\n0.599280 0.273625 0.350937 F\n0.380337 0.125178 0.749530 F\n0.078252 0.048089 0.821207 F\n0.578251 0.451911 0.178793 F\n-0.002009 0.937720 0.624035 F\n0.502009 0.062280 0.124035 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"S",
"Br",
"F"
],
"chemical_system": "Br-F-S-Sb",
"density": 3.698825112613739,
"density_atomic": 0.04827784490806591,
"volume": 911.3911377731943,
"volume_molar": 12.473922088833474,
"formula_full": "Sb4 S4 Br12 F24",
"formula_reduced": "SbS(BrF2)3",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 0.1229509190909092,
"spacegroup": 19
},
{
"id": "jvasp-96984",
"created_at": "2022-09-04T14:36:19.366889Z",
"updated_at": "2022-09-04T14:36:19.366903Z",
"structure_string": "Ca4 V12 O28\n1.0\n5.295766 -0.000000 0.000000\n0.000000 10.388904 0.000000\n0.000000 0.000000 10.386648\nCa V O\n4 12 28\ndirect\n0.701766 0.750000 0.915546 Ca\n0.201766 0.250000 0.584454 Ca\n0.298235 0.250000 0.084454 Ca\n0.798235 0.750000 0.415546 Ca\n0.720323 0.980277 0.684010 V\n0.779678 0.980277 0.184010 V\n0.720323 0.519722 0.684010 V\n0.279677 0.019723 0.315990 V\n0.288241 0.750000 0.203751 V\n0.788241 0.250000 0.296249 V\n0.711760 0.250000 0.796249 V\n0.211760 0.750000 0.703751 V\n0.779678 0.519722 0.184010 V\n0.279677 0.480277 0.315990 V\n0.220323 0.480277 0.815990 V\n0.220323 0.019723 0.815990 V\n0.761716 0.936958 0.031883 O\n0.738285 0.936958 0.531883 O\n0.238285 0.063042 0.968117 O\n0.261716 0.436958 0.468117 O\n0.761716 0.563042 0.031883 O\n0.261716 0.063042 0.468117 O\n0.953300 0.120045 0.730632 O\n0.302533 0.750000 0.045041 O\n0.453299 0.879955 0.769368 O\n0.046701 0.620045 0.269368 O\n0.546701 0.379955 0.230632 O\n0.046701 0.879955 0.269368 O\n0.546701 0.120045 0.230632 O\n0.953300 0.379955 0.730632 O\n0.453299 0.620045 0.769368 O\n0.479839 0.120097 0.724369 O\n0.238285 0.436958 0.968117 O\n0.979840 0.879902 0.775631 O\n0.020161 0.379902 0.224369 O\n0.520161 0.879902 0.275631 O\n0.020161 0.120097 0.224369 O\n0.479839 0.379902 0.724369 O\n0.979840 0.620097 0.775631 O\n0.197467 0.750000 0.545041 O\n0.697468 0.250000 0.954959 O\n0.802533 0.250000 0.454959 O\n0.520161 0.620097 0.275631 O\n0.738285 0.563042 0.531883 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.5439709864423117,
"density_atomic": 0.07699787552372643,
"volume": 571.4443379212672,
"volume_molar": 7.8211778169701756,
"formula_full": "Ca4 V12 O28",
"formula_reduced": "CaV3O7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.99991432,
"spacegroup": 62
},
{
"id": "jvasp-101803",
"created_at": "2022-09-04T14:37:12.006611Z",
"updated_at": "2022-09-04T14:37:12.006631Z",
"structure_string": "H16 C24 S4\n1.0\n3.794826 0.146344 -0.307187\n0.103521 10.594169 -5.116187\n-0.371419 -0.260052 11.525466\nH C S\n16 24 4\ndirect\n0.506871 0.809751 0.005297 H\n0.063065 0.574656 0.391047 H\n0.563065 0.574657 0.891048 H\n0.200229 0.813109 0.328610 H\n0.752236 0.578306 0.715594 H\n0.252233 0.578305 0.215593 H\n0.636561 -0.001793 0.736271 H\n0.136570 -0.001794 0.236273 H\n0.700228 0.813110 0.828610 H\n0.064540 0.422333 0.780268 H\n0.736235 0.181115 0.186765 H\n0.236225 0.181114 0.686764 H\n0.223935 -0.003890 0.652276 H\n0.723948 -0.003890 0.152277 H\n0.006867 0.809751 0.505296 H\n0.564547 0.422332 0.280268 H\n0.850830 0.828575 0.174970 C\n0.350828 0.828577 0.674971 C\n0.914423 0.559320 0.044425 C\n0.414425 0.559319 0.544425 C\n0.222597 0.062272 0.858606 C\n0.170583 0.759090 0.551890 C\n0.670585 0.759089 0.051890 C\n0.703160 0.626812 0.986978 C\n0.203161 0.626811 0.486977 C\n0.576619 0.628348 0.671402 C\n0.722602 0.062272 0.358607 C\n0.076617 0.628348 0.171402 C\n0.491955 0.423532 0.465709 C\n0.048595 0.761193 0.235146 C\n0.359384 0.971545 0.727514 C\n0.859392 0.971543 0.227514 C\n0.650842 0.190249 0.376300 C\n0.150836 0.190247 0.876300 C\n0.991950 0.423533 0.965709 C\n0.566468 0.368014 0.335508 C\n0.066462 0.368014 0.835507 C\n0.659698 0.238046 0.285596 C\n0.159691 0.238045 0.785596 C\n0.548593 0.761194 0.735145 C\n0.168846 0.020175 0.974519 S\n0.027513 0.311963 0.025531 S\n0.527517 0.311963 0.525531 S\n0.668849 0.020174 0.474519 S\n",
"nsites": 44,
"nelements": 3,
"elements": [
"H",
"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.571307978573293,
"density_atomic": 0.0962352923855749,
"volume": 457.21272216548425,
"volume_molar": 6.257725841234814,
"formula_full": "H16 C24 S4",
"formula_reduced": "H4C6S",
"formula_anonymous": "AB4C6",
"energy_above_hull": 5.328282727272728,
"spacegroup": 1
},
{
"id": "jvasp-95080",
"created_at": "2022-09-04T14:36:00.539405Z",
"updated_at": "2022-09-04T14:36:00.539431Z",
"structure_string": "Na10 Fe6 F28\n1.0\n7.226892 0.000000 0.000000\n0.000000 7.372795 -0.076794\n0.000000 0.036323 10.362023\nNa Fe F\n10 6 28\ndirect\n0.312131 0.762633 0.748485 Na\n0.187869 0.262633 0.248485 Na\n0.687869 0.237366 0.251515 Na\n0.721494 0.222688 0.735977 Na\n0.221494 0.277311 0.764023 Na\n0.778506 0.722688 0.235977 Na\n0.000000 -0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.278506 0.777311 0.264023 Na\n0.812131 0.737366 0.751515 Na\n0.500000 -0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.000000 0.499999 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.909082 0.750956 0.986018 F\n0.839869 0.453690 0.853108 F\n0.090918 0.249043 0.013982 F\n0.034620 0.971484 0.183617 F\n0.486154 0.198022 0.891390 F\n0.758200 0.571472 0.541761 F\n0.258201 0.928526 0.958239 F\n0.590918 0.250957 0.486018 F\n0.534620 0.528515 0.316384 F\n0.284178 0.041280 0.389832 F\n0.465380 0.471484 0.683616 F\n0.513846 0.801977 0.108611 F\n0.013846 0.698021 0.391390 F\n0.569953 0.846578 0.866279 F\n0.339869 0.046309 0.646892 F\n0.069953 0.653420 0.633721 F\n0.741799 0.071473 0.041761 F\n0.215822 0.541279 0.889833 F\n0.930047 0.346579 0.366279 F\n0.160131 0.546309 0.146892 F\n0.430046 0.153421 0.133721 F\n0.784178 0.458720 0.110168 F\n0.965379 0.028515 0.816383 F\n0.660131 0.953690 0.353108 F\n0.409082 0.749042 0.513982 F\n0.715822 0.958719 0.610168 F\n0.986154 0.301977 0.608610 F\n0.241799 0.428527 0.458239 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Fe",
"F"
],
"chemical_system": "F-Fe-Na",
"density": 3.2989907788632356,
"density_atomic": 0.07969086573286935,
"volume": 552.1335424751413,
"volume_molar": 7.556877070688045,
"formula_full": "Na10 Fe6 F28",
"formula_reduced": "Na5Fe3F14",
"formula_anonymous": "A3B5C14",
"energy_above_hull": 0.3154934149999999,
"spacegroup": 14
},
{
"id": "jvasp-97930",
"created_at": "2022-09-04T14:35:57.310612Z",
"updated_at": "2022-09-04T14:35:57.310624Z",
"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n10.461348 -0.000000 -2.041681\n0.470472 3.101670 7.913087\n0.470472 -3.101670 7.913087\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.823797 0.501259 0.578177 Ca\n0.676203 0.921824 -0.001259 Ca\n0.176203 0.498741 0.421824 Ca\n0.323797 0.078177 0.001259 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.442553 0.398344 0.241310 H\n0.057447 0.258690 0.101656 H\n0.557447 0.601656 0.758691 H\n0.942553 0.741310 0.898345 H\n0.115055 0.196634 0.353064 H\n0.615055 0.853064 0.696634 H\n0.884945 0.803366 0.646937 H\n0.882931 0.432801 0.292789 H\n0.617069 0.207211 0.067200 H\n0.384945 0.146936 0.303366 H\n0.382930 0.792789 -0.067199 H\n0.117069 0.567200 0.707211 H\n0.992458 0.238597 0.141203 H\n0.492458 0.641203 0.738597 H\n0.007541 0.761404 0.858798 H\n0.507542 0.358798 0.261403 H\n0.817183 0.979442 0.399691 H\n0.682817 0.100309 0.520558 H\n0.182816 0.020558 0.600309 H\n0.317183 -0.100309 0.479442 H\n0.750000 0.321716 0.178284 Cl\n0.250000 0.678284 0.821717 Cl\n0.389886 0.688768 0.230543 O\n0.850022 0.821582 0.522985 O\n0.889886 0.730543 0.188768 O\n0.610113 0.311232 0.769458 O\n0.110113 0.269458 0.811232 O\n0.649977 0.977015 0.678419 O\n0.937991 0.486877 0.350817 O\n0.858523 0.133281 0.895291 O\n0.062008 0.513123 0.649184 O\n0.437991 0.850816 -0.013123 O\n0.141477 0.866719 0.104709 O\n0.358523 0.395291 0.633281 O\n0.641477 0.604709 0.366719 O\n0.149977 0.178419 0.477015 O\n0.562009 0.149184 0.013123 O\n0.350023 0.022985 0.321581 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Ca",
"Al",
"H",
"Cl",
"O"
],
"chemical_system": "Al-Ca-Cl-H-O",
"density": 1.7943124799795822,
"density_atomic": 0.08469995680578979,
"volume": 519.4807843986092,
"volume_molar": 7.109969104008265,
"formula_full": "Ca4 Al2 H20 Cl2 O16",
"formula_reduced": "Ca2AlH10ClO8",
"formula_anonymous": "ABC2D8E10",
"energy_above_hull": 2.5940307139772734,
"spacegroup": 15
},
{
"id": "jvasp-24253",
"created_at": "2022-09-04T14:37:46.440187Z",
"updated_at": "2022-09-04T14:37:46.440212Z",
"structure_string": "Na4 Sm4 Se8 O28\n1.0\n0.000000 8.267683 -0.035765\n6.963584 0.000000 0.000000\n0.000000 -0.209387 -10.661289\nNa Sm Se O\n4 4 8 28\ndirect\n0.812638 0.372086 0.065793 Na\n0.687362 0.872086 0.934207 Na\n0.187362 0.627914 0.934207 Na\n0.312638 0.127914 0.065793 Na\n0.193425 0.851046 0.415914 Sm\n0.306574 0.351046 0.584086 Sm\n0.806574 0.148954 0.584087 Sm\n0.693425 0.648954 0.415914 Sm\n0.954078 0.858152 0.159264 Se\n0.545922 0.358152 0.840737 Se\n0.442141 0.829850 0.674340 Se\n0.454078 0.641847 0.159264 Se\n0.942141 0.670149 0.674340 Se\n0.557858 0.170150 0.325660 Se\n0.057859 0.329850 0.325660 Se\n0.045922 0.141848 0.840737 Se\n0.857822 0.382929 0.334379 O\n0.823723 0.028584 0.118783 O\n0.160974 0.505765 0.411239 O\n0.436108 0.658979 0.552541 O\n0.857210 0.059803 0.813034 O\n0.449825 0.814820 0.052256 O\n0.176276 0.971415 0.881217 O\n0.550174 0.185179 0.947745 O\n0.676276 0.528584 0.881218 O\n0.660973 0.994234 0.411240 O\n0.357822 0.117070 0.334379 O\n0.563892 0.341021 0.447459 O\n0.050175 0.314821 0.947744 O\n0.642789 0.559803 0.186967 O\n0.578410 0.274827 0.694157 O\n0.063892 0.158979 0.447459 O\n0.142178 0.617070 0.665622 O\n0.357210 0.440196 0.813034 O\n0.839026 0.494234 0.588761 O\n0.323723 0.471416 0.118783 O\n0.921589 0.774827 0.305844 O\n0.339026 0.005766 0.588761 O\n0.421590 0.725172 0.305843 O\n0.642178 0.882929 0.665622 O\n0.936107 0.841020 0.552541 O\n0.078410 0.225172 0.694157 O\n0.142790 0.940196 0.186967 O\n0.949825 0.685179 0.052256 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Sm",
"Se",
"O"
],
"chemical_system": "Na-O-Se-Sm",
"density": 4.7963386583891605,
"density_atomic": 0.0716785859307379,
"volume": 613.8513954853495,
"volume_molar": 8.401589793943643,
"formula_full": "Na4 Sm4 Se8 O28",
"formula_reduced": "NaSmSe2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.0936571916666664,
"spacegroup": 14
},
{
"id": "jvasp-89018",
"created_at": "2022-09-04T14:35:50.763016Z",
"updated_at": "2022-09-04T14:35:50.763043Z",
"structure_string": "Lu8 Si8 O28\n1.0\n6.560267 -0.000000 0.000000\n0.000000 6.560267 -0.000000\n0.000000 0.000000 11.971975\nLu Si O\n8 8 28\ndirect\n0.874573 0.353312 0.134555 Lu\n0.646688 0.125427 0.365445 Lu\n0.353312 0.874573 0.865445 Lu\n0.125427 0.646688 0.634555 Lu\n0.146688 0.374573 0.384555 Lu\n0.374573 0.146688 0.615445 Lu\n0.853312 0.625427 0.884556 Lu\n0.625427 0.853312 0.115445 Lu\n0.847656 0.099500 0.878734 Si\n0.099500 0.847656 0.121266 Si\n0.599500 0.652345 0.628734 Si\n0.152344 0.900500 0.378734 Si\n0.652345 0.599500 0.371266 Si\n0.347656 0.400500 0.871267 Si\n0.900500 0.152344 0.621266 Si\n0.400500 0.347656 0.128734 Si\n0.030251 0.930302 0.875178 O\n0.969749 0.069699 0.375177 O\n0.930302 0.030251 0.124823 O\n0.430302 0.469749 0.625178 O\n0.569699 0.530252 0.125177 O\n0.469749 0.430302 0.374823 O\n0.861195 0.308848 0.952720 O\n0.186372 0.813628 0.250000 O\n0.138805 0.691152 0.452720 O\n0.308848 0.861195 0.047280 O\n0.808848 0.638806 0.702720 O\n0.191152 0.361195 0.202720 O\n0.638806 0.808848 0.297280 O\n0.361195 0.191152 0.797281 O\n0.691152 0.138805 0.547280 O\n0.664383 0.944751 0.927038 O\n0.069699 0.969749 0.624823 O\n0.335618 0.055250 0.427038 O\n0.444750 0.835618 0.677038 O\n0.555250 0.164383 0.177038 O\n0.835618 0.444750 0.322963 O\n0.164383 0.555250 0.822963 O\n0.055250 0.335618 0.572963 O\n0.813628 0.186372 0.750000 O\n0.313628 0.313628 0.000000 O\n0.686372 0.686372 0.500000 O\n0.944751 0.664383 0.072962 O\n0.530252 0.569699 0.874823 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Lu",
"Si",
"O"
],
"chemical_system": "Lu-O-Si",
"density": 6.679047310131428,
"density_atomic": 0.08539724193444949,
"volume": 515.239122520774,
"volume_molar": 7.051914820179516,
"formula_full": "Lu8 Si8 O28",
"formula_reduced": "Lu2Si2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.5239002909090904,
"spacegroup": 92
},
{
"id": "jvasp-89763",
"created_at": "2022-09-04T14:35:40.900985Z",
"updated_at": "2022-09-04T14:35:40.901006Z",
"structure_string": "Tl2 H12 N6 O24\n1.0\n5.995813 3.461684 3.454446\n-5.995813 3.461684 3.454446\n-0.000000 -6.923369 3.454446\nTl H N O\n2 12 6 24\ndirect\n0.754858 0.754858 0.754859 Tl\n0.245143 0.245143 0.245143 Tl\n0.638800 0.325737 0.373989 H\n0.373988 0.638800 0.325738 H\n0.325737 0.373988 0.638801 H\n0.361201 0.674264 0.626014 H\n0.626013 0.361201 0.674265 H\n0.674264 0.626013 0.361202 H\n0.155830 0.590519 0.302974 H\n0.302973 0.155830 0.590520 H\n0.409482 0.697027 0.844172 H\n0.844171 0.409482 0.697028 H\n0.697027 0.844171 0.409482 H\n0.590519 0.302973 0.155831 H\n0.337738 0.894398 0.132446 N\n0.894398 0.132445 0.337739 N\n0.132445 0.337738 0.894399 N\n0.662262 0.105602 0.867556 N\n0.867556 0.662263 0.105603 N\n0.105602 0.867555 0.662263 N\n0.700211 0.651577 0.063551 O\n0.352448 0.271803 0.557765 O\n0.442237 0.647552 0.728199 O\n0.728198 0.442237 0.647553 O\n0.647552 0.728198 0.442238 O\n0.936451 0.299790 0.348424 O\n0.348424 0.936451 0.299791 O\n0.299790 0.348424 0.936452 O\n0.063550 0.700211 0.651578 O\n0.651577 0.063550 0.700212 O\n0.005634 0.035142 0.292749 O\n0.632048 0.250775 0.944374 O\n0.035142 0.292748 0.005634 O\n0.994367 0.964859 0.707254 O\n0.707252 0.994367 0.964860 O\n0.964859 0.707252 0.994368 O\n0.749226 0.055628 0.367953 O\n0.367953 0.749226 0.055629 O\n0.055628 0.367953 0.749226 O\n0.250775 0.944373 0.632049 O\n0.271803 0.557764 0.352449 O\n0.944373 0.632048 0.250776 O\n0.292748 0.005634 0.035142 O\n0.557764 0.352448 0.271804 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Tl",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Tl",
"density": 3.4310795222071966,
"density_atomic": 0.1022792361504588,
"volume": 430.19484360709737,
"volume_molar": 5.887940687336651,
"formula_full": "Tl2 H12 N6 O24",
"formula_reduced": "TlH6(NO4)3",
"formula_anonymous": "AB3C6D12",
"energy_above_hull": 3.3889851977272727,
"spacegroup": 148
},
{
"id": "jvasp-101797",
"created_at": "2022-09-04T14:37:05.991598Z",
"updated_at": "2022-09-04T14:37:05.991623Z",
"structure_string": "H16 C24 O4\n1.0\n3.803022 0.044288 0.009771\n1.635938 8.376629 0.705293\n-0.053831 0.124021 12.494047\nH C O\n16 24 4\ndirect\n0.019350 0.992500 0.955028 H\n0.346789 0.414141 0.755517 H\n0.846785 0.414142 0.255517 H\n0.262156 0.705361 0.013500 H\n-0.019093 0.232670 0.413495 H\n0.480904 0.232670 0.913495 H\n0.065502 0.941468 0.155524 H\n0.565505 0.941467 0.655524 H\n0.762158 0.705361 0.513500 H\n0.470214 0.062795 0.085625 H\n0.308337 0.654332 0.214001 H\n0.808337 0.654331 0.714001 H\n0.357495 0.584010 0.583387 H\n0.857492 0.584010 0.083387 H\n0.519350 0.992500 0.455028 H\n0.970216 0.062796 0.585625 H\n0.659509 0.229033 0.180697 C\n0.159512 0.229033 0.680697 C\n0.195532 0.917450 0.903156 C\n0.695532 0.917450 0.403156 C\n0.769991 0.470622 0.083845 C\n0.831635 0.756445 0.435513 C\n0.331634 0.756445 0.935513 C\n0.765424 0.375715 0.180350 C\n0.265426 0.375714 0.680350 C\n0.051581 0.661996 0.366531 C\n0.269994 0.470621 0.583844 C\n0.551581 0.661996 0.866531 C\n0.132142 0.729380 0.265871 C\n0.668154 0.417785 0.988316 C\n0.776079 0.984834 0.302493 C\n0.276080 0.984834 0.802493 C\n0.057695 0.176192 0.585168 C\n0.557692 0.176192 0.085169 C\n0.632142 0.729380 0.765871 C\n0.062257 0.271099 0.488662 C\n0.562255 0.271099 0.988662 C\n0.996030 0.890386 0.233512 C\n0.496032 0.890386 0.733512 C\n0.168156 0.417784 0.488316 C\n0.694001 0.499381 0.887861 O\n0.633630 0.147448 0.281156 O\n0.133633 0.147448 0.781155 O\n0.194003 0.499381 0.387860 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.5416764712392586,
"density_atomic": 0.11089171041114836,
"volume": 396.78349118128955,
"volume_molar": 5.430650079858964,
"formula_full": "H16 C24 O4",
"formula_reduced": "H4C6O",
"formula_anonymous": "AB4C6",
"energy_above_hull": 5.37080940909091,
"spacegroup": 2
},
{
"id": "jvasp-97856",
"created_at": "2022-09-04T14:35:53.439235Z",
"updated_at": "2022-09-04T14:35:53.439262Z",
"structure_string": "B2 H22 C8 Br2 N2 F8\n1.0\n5.634249 0.000000 -1.476690\n0.000000 7.609273 0.000000\n-0.041421 0.000000 9.329095\nB H C Br N F\n2 22 8 2 2 8\ndirect\n0.053402 0.750000 0.759320 B\n0.946598 0.250000 0.240680 B\n0.762249 0.415157 0.757792 H\n0.288888 0.596156 0.060371 H\n0.249655 0.369210 0.586170 H\n0.750345 0.630790 0.413831 H\n0.174411 0.368342 0.823641 H\n0.711112 0.096156 0.939630 H\n0.825589 0.868341 0.176360 H\n0.825589 0.631658 0.176360 H\n0.514180 0.527780 0.794146 H\n0.711112 0.403844 0.939630 H\n0.514180 0.972219 0.794146 H\n0.237751 0.915156 0.242208 H\n0.237751 0.584843 0.242208 H\n0.249655 0.130790 0.586170 H\n0.485820 0.472219 0.205855 H\n0.288888 0.903844 0.060371 H\n0.635878 0.750000 0.024314 H\n0.762249 0.084843 0.757792 H\n0.174411 0.131658 0.823641 H\n0.485820 0.027780 0.205855 H\n0.364122 0.250000 0.975686 H\n0.750345 0.869210 0.413831 H\n0.643426 0.750000 0.387025 C\n0.628222 0.412174 0.820608 C\n0.371778 0.912174 0.179393 C\n0.718607 0.750000 0.143350 C\n0.356575 0.250000 0.612975 C\n0.281394 0.250000 0.856651 C\n0.371778 0.587825 0.179393 C\n0.628222 0.087826 0.820608 C\n0.583912 0.250000 0.491361 Br\n0.416088 0.750000 0.508640 Br\n0.522504 0.750000 0.222910 N\n0.477496 0.250000 0.777090 N\n0.989539 0.097721 0.331042 F\n0.910583 0.750000 0.860731 F\n0.010461 0.597721 0.668959 F\n0.297444 0.750000 0.841447 F\n0.702556 0.250000 0.158554 F\n0.089418 0.250000 0.139270 F\n0.989539 0.402278 0.331042 F\n0.010461 0.902278 0.668959 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"Br",
"N",
"F"
],
"chemical_system": "B-Br-C-F-H-N",
"density": 1.9938732171204279,
"density_atomic": 0.11013862083748482,
"volume": 399.4965586587856,
"volume_molar": 5.467782975860918,
"formula_full": "B2 H22 C8 Br2 N2 F8",
"formula_reduced": "BH11C4BrNF4",
"formula_anonymous": "ABCD4E4F11",
"energy_above_hull": 3.5077095940151506,
"spacegroup": 11
},
{
"id": "jvasp-33425",
"created_at": "2022-09-04T14:38:03.505337Z",
"updated_at": "2022-09-04T14:38:03.505354Z",
"structure_string": "P4 H24 N12 O4\n1.0\n8.240381 0.000000 -0.696598\n0.000000 8.621192 0.000000\n-0.029144 0.000000 5.376747\nP H N O\n4 24 12 4\ndirect\n0.250374 0.470820 0.670122 P\n0.749626 0.970820 0.829879 P\n0.749626 0.529180 0.329879 P\n0.250374 0.029180 0.170121 P\n0.230470 0.946864 0.580049 H\n0.769531 0.446864 0.919951 H\n0.769530 0.053136 0.419951 H\n0.230470 0.553136 0.080049 H\n0.251540 0.793412 0.383490 H\n0.748460 0.293412 0.116510 H\n0.251540 0.706588 0.883490 H\n0.519799 0.102490 0.177873 H\n0.480201 0.602490 0.322127 H\n0.480201 0.897510 0.822128 H\n0.519799 0.397510 0.677873 H\n0.748460 0.206588 0.616511 H\n0.585556 0.714363 0.127902 H\n0.414444 0.214363 0.372098 H\n0.095577 0.259892 0.548879 H\n0.904424 0.759891 0.951122 H\n0.904423 0.740108 0.451122 H\n0.985010 0.394501 0.686772 H\n0.095577 0.240108 0.048878 H\n0.014990 0.605498 0.313228 H\n0.985010 0.105499 0.186772 H\n0.414444 0.285637 0.872098 H\n0.585557 0.785637 0.627902 H\n0.014990 0.894501 0.813228 H\n0.221398 0.908407 0.398136 N\n0.408531 0.148503 0.211123 N\n0.778602 0.408407 0.101864 N\n0.778603 0.091593 0.601864 N\n0.221398 0.591592 0.898136 N\n0.591469 0.648503 0.288877 N\n0.901597 0.846662 0.818804 N\n0.408531 0.351497 0.711123 N\n0.098403 0.153338 0.181196 N\n0.901597 0.653337 0.318804 N\n0.098403 0.346662 0.681196 N\n0.591469 0.851497 0.788877 N\n0.735377 0.437092 0.567271 O\n0.264623 0.562908 0.432729 O\n0.735377 0.062908 0.067271 O\n0.264623 0.937092 0.932729 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.653424890035878,
"density_atomic": 0.11524378388219647,
"volume": 381.7993345738917,
"volume_molar": 5.225566670177979,
"formula_full": "P4 H24 N12 O4",
"formula_reduced": "PH6N3O",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 3.9371553409090914,
"spacegroup": 14
},
{
"id": "jvasp-96166",
"created_at": "2022-09-04T14:36:03.642533Z",
"updated_at": "2022-09-04T14:36:03.642548Z",
"structure_string": "Rb4 P4 H16 O20\n1.0\n6.910096 0.000000 -1.793895\n0.000000 7.735656 0.000000\n0.089517 0.000000 9.440104\nRb P H O\n4 4 16 20\ndirect\n0.823325 0.221289 0.459504 Rb\n0.176676 0.721289 0.040496 Rb\n0.176676 0.778712 0.540496 Rb\n0.823325 0.278712 0.959504 Rb\n0.367445 0.209977 0.151148 P\n0.632555 0.709978 0.348852 P\n0.632556 0.790023 0.848852 P\n0.367446 0.290023 0.651148 P\n0.362395 0.175733 0.441294 H\n0.637606 0.675734 0.058706 H\n0.362395 0.324267 0.941294 H\n0.120745 0.409738 0.277110 H\n0.879256 0.909738 0.222890 H\n0.879256 0.590262 0.722890 H\n0.120745 0.090262 0.777110 H\n0.637606 0.824267 0.558706 H\n0.066813 0.016463 0.211559 H\n0.066813 0.483537 0.711559 H\n0.933188 0.983537 0.788441 H\n0.577715 0.509115 0.668353 H\n0.422287 0.009114 0.831647 H\n0.422286 0.490886 0.331647 H\n0.577714 0.990886 0.168353 H\n0.933188 0.516463 0.288442 H\n0.569834 0.378352 0.653319 O\n0.202242 0.086360 0.098049 O\n0.797759 0.586360 0.401951 O\n0.003350 0.034802 0.719006 O\n0.202242 0.413641 0.598049 O\n0.430168 0.878352 0.846681 O\n0.996651 0.534803 0.780994 O\n0.797759 0.913641 0.901951 O\n0.430167 0.621648 0.346681 O\n0.639464 0.868390 0.457410 O\n0.360537 0.131611 0.542590 O\n0.639464 0.631611 0.957410 O\n0.360537 0.368389 0.042590 O\n0.377391 0.208480 0.801299 O\n0.622610 0.708481 0.698701 O\n0.622610 0.791520 0.198702 O\n0.377391 0.291520 0.301299 O\n0.996651 0.965198 0.280994 O\n0.569833 0.121648 0.153320 O\n0.003350 0.465198 0.219007 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb",
"density": 2.632287752960086,
"density_atomic": 0.08698149400932596,
"volume": 505.8547280790833,
"volume_molar": 6.923473583190374,
"formula_full": "Rb4 P4 H16 O20",
"formula_reduced": "RbPH4O5",
"formula_anonymous": "ABC4D5",
"energy_above_hull": 2.532437545454545,
"spacegroup": 14
}
]
}