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=4594",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4592",
"results": [
{
"id": "jvasp-97786",
"created_at": "2022-09-04T14:35:59.086291Z",
"updated_at": "2022-09-04T14:35:59.086317Z",
"structure_string": "Ba2 Ti4 P8 O28\n1.0\n7.433082 0.039353 1.191646\n-0.068884 7.432867 1.191646\n0.003705 0.003760 9.824146\nBa Ti P O\n2 4 8 28\ndirect\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.444921 0.555079 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.555080 0.444921 0.750001 Ti\n0.823699 0.735327 0.299162 P\n0.735328 0.823699 0.799162 P\n0.264673 0.176301 0.200839 P\n0.631132 0.252609 0.061324 P\n0.252610 0.631132 0.561324 P\n0.368869 0.747391 0.938677 P\n0.747391 0.368868 0.438677 P\n0.176301 0.264673 0.700839 P\n0.560763 0.369485 0.393139 O\n0.128922 0.477657 0.663780 O\n0.522344 0.871079 0.836222 O\n0.842194 0.193628 0.412064 O\n0.806372 0.157806 0.087937 O\n0.157807 0.806372 0.587937 O\n0.193629 0.842194 0.912064 O\n0.951653 0.787792 0.162638 O\n0.369486 0.560763 0.893139 O\n0.212208 0.048348 0.337363 O\n0.048348 0.212208 0.837363 O\n0.787793 0.951652 0.662638 O\n0.622231 0.745717 0.290562 O\n0.254283 0.377769 0.209439 O\n0.377770 0.254283 0.709440 O\n0.745718 0.622231 0.790562 O\n0.860961 0.829557 0.417659 O\n0.170443 0.139039 0.082342 O\n0.139040 0.170443 0.582342 O\n0.829558 0.860961 0.917659 O\n0.871079 0.522343 0.336221 O\n0.477657 0.128921 0.163780 O\n0.399476 0.737302 0.089328 O\n0.262698 0.600524 0.410672 O\n0.600525 0.262698 0.910673 O\n0.737303 0.399476 0.589329 O\n0.439237 0.630515 0.606862 O\n0.630515 0.439237 0.106862 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"P",
"O"
],
"chemical_system": "Ba-O-P-Ti",
"density": 3.5549025791116375,
"density_atomic": 0.07738573343269747,
"volume": 542.7356973559924,
"volume_molar": 7.7819780117965385,
"formula_full": "Ba2 Ti4 P8 O28",
"formula_reduced": "BaTi2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy_above_hull": 3.076617316031746,
"spacegroup": 15
},
{
"id": "jvasp-97540",
"created_at": "2022-09-04T14:35:59.861427Z",
"updated_at": "2022-09-04T14:35:59.861457Z",
"structure_string": "Zn2 H16 C8 O16\n1.0\n4.354798 6.734920 -0.699570\n-4.354798 6.734920 0.699570\n0.022317 0.000000 6.599075\nZn H C O\n2 16 8 16\ndirect\n0.500000 -0.000000 0.500000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.488115 0.759853 0.253876 H\n0.759853 0.488114 0.246124 H\n0.511886 0.240146 0.746123 H\n0.240147 0.511885 0.753876 H\n0.712004 0.417062 0.045557 H\n0.417062 0.712004 0.454443 H\n0.287996 0.582938 0.954442 H\n0.582939 0.287996 0.545557 H\n0.151136 0.350991 0.389769 H\n0.649009 0.848864 0.889769 H\n0.848864 0.649008 0.610230 H\n0.553375 0.145053 0.122383 H\n0.145053 0.553375 0.377617 H\n0.446625 0.854947 0.877616 H\n0.854947 0.446624 0.622382 H\n0.350991 0.151136 0.110231 H\n0.132617 0.900872 0.003336 C\n0.867383 0.099128 0.996663 C\n0.099128 0.867382 0.503336 C\n0.900872 0.132617 0.496663 C\n0.900352 0.949046 0.504425 C\n0.050954 0.099648 0.004425 C\n0.099648 0.050954 0.495574 C\n0.949047 0.900351 0.995574 C\n0.216660 0.705603 0.505924 O\n0.294397 0.783340 0.005924 O\n0.783340 0.294397 0.494076 O\n0.880487 0.784382 0.989654 O\n0.784383 0.880486 0.510345 O\n0.119514 0.215618 0.010345 O\n0.215618 0.119513 0.489654 O\n0.514057 0.746751 0.403884 O\n0.253249 0.485943 0.903884 O\n0.485943 0.253248 0.596115 O\n0.098985 0.473371 0.307558 O\n0.473372 0.098985 0.192442 O\n0.901015 0.526628 0.692442 O\n0.526629 0.901015 0.807557 O\n0.746752 0.514057 0.096116 O\n0.705603 0.216660 0.994075 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.1395309001801133,
"density_atomic": 0.10844259438834176,
"volume": 387.30168931217725,
"volume_molar": 5.553298308627903,
"formula_full": "Zn2 H16 C8 O16",
"formula_reduced": "ZnH8(CO2)4",
"formula_anonymous": "AB4C8D8",
"energy_above_hull": 3.7247504,
"spacegroup": 15
},
{
"id": "jvasp-99073",
"created_at": "2022-09-04T14:36:07.170557Z",
"updated_at": "2022-09-04T14:36:07.170581Z",
"structure_string": "Ge12 Pb3 O27\n1.0\n11.510481 0.000000 0.000000\n-5.755240 9.968369 -0.000000\n-0.000000 -0.000000 4.823608\nGe Pb O\n12 3 27\ndirect\n0.666667 0.333333 0.114801 Ge\n0.000000 0.000000 0.000000 Ge\n0.333333 0.666667 0.885199 Ge\n0.148907 0.491400 0.395037 Ge\n0.508600 0.657506 0.395037 Ge\n0.342494 0.851093 0.395037 Ge\n0.657506 0.508600 0.604964 Ge\n0.851093 0.342494 0.604964 Ge\n0.491400 0.148907 0.604964 Ge\n0.180437 0.000000 0.500000 Ge\n0.000000 0.180437 0.500000 Ge\n0.819563 0.819563 0.500000 Ge\n0.673931 0.000000 0.000000 Pb\n0.000000 0.673932 0.000000 Pb\n0.326069 0.326069 0.000000 Pb\n0.248554 0.738397 0.664044 O\n0.491149 0.000000 0.500000 O\n0.602840 0.179484 0.884948 O\n0.820516 0.423355 0.884948 O\n0.576645 0.397161 0.884948 O\n0.423355 0.820516 0.115053 O\n0.397160 0.576645 0.115053 O\n0.179484 0.602840 0.115053 O\n0.510158 0.261603 0.335957 O\n0.738397 0.248553 0.335957 O\n0.751447 0.489842 0.335957 O\n0.489842 0.751447 0.664044 O\n0.154411 0.095314 0.238649 O\n0.324605 0.106790 0.713581 O\n0.893209 0.217814 0.713581 O\n0.782186 0.675395 0.713581 O\n0.217814 0.893210 0.286419 O\n0.675395 0.782186 0.286419 O\n0.106791 0.324605 0.286419 O\n0.000000 0.491149 0.500000 O\n0.904686 0.059097 0.238649 O\n0.940903 0.845589 0.238649 O\n0.059097 0.904686 0.761351 O\n0.845589 0.940903 0.761351 O\n0.095314 0.154411 0.761351 O\n0.261603 0.510158 0.664044 O\n0.508850 0.508850 0.500000 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 5.776300221671111,
"density_atomic": 0.07588565820411938,
"volume": 553.4642644467446,
"volume_molar": 7.935808824114664,
"formula_full": "Ge12 Pb3 O27",
"formula_reduced": "Ge4PbO9",
"formula_anonymous": "AB4C9",
"energy_above_hull": 2.099735437142857,
"spacegroup": 150
},
{
"id": "jvasp-97868",
"created_at": "2022-09-04T14:36:07.842970Z",
"updated_at": "2022-09-04T14:36:07.842997Z",
"structure_string": "Ca4 As6 Pb6 Cl2 O24\n1.0\n10.290352 -0.000000 0.000000\n-5.145176 8.911707 -0.000000\n-0.000000 -0.000000 7.126711\nCa As Pb Cl O\n4 6 6 2 24\ndirect\n0.666667 0.333333 0.505421 Ca\n0.333333 0.666667 0.494579 Ca\n0.666667 0.333333 0.994579 Ca\n0.333333 0.666667 0.005421 Ca\n0.608570 0.030703 0.250000 As\n0.030703 0.422133 0.750000 As\n0.577866 0.608570 0.750000 As\n0.391430 0.969297 0.750000 As\n0.969296 0.577867 0.250000 As\n0.422133 0.391430 0.250000 As\n0.259130 0.021701 0.250000 Pb\n0.740870 0.978299 0.750000 Pb\n0.978298 0.237429 0.250000 Pb\n0.021701 0.762572 0.750000 Pb\n0.237429 0.259130 0.750000 Pb\n0.762571 0.740870 0.250000 Pb\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.844088 0.365992 0.750000 O\n0.908314 0.634162 0.442790 O\n0.616992 0.470829 0.250000 O\n0.365838 0.274152 0.057210 O\n0.478096 0.844089 0.250000 O\n0.853836 0.383008 0.250000 O\n0.091686 0.365838 0.942790 O\n0.274152 0.908315 0.557210 O\n0.634162 0.725848 0.557210 O\n0.155911 0.634008 0.250000 O\n0.634162 0.725848 0.942790 O\n0.725848 0.091686 0.057210 O\n0.383007 0.529172 0.750000 O\n0.146164 0.616993 0.750000 O\n0.634008 0.478097 0.750000 O\n0.274152 0.908315 0.942790 O\n0.091686 0.365838 0.557210 O\n0.470828 0.853836 0.750000 O\n0.908314 0.634162 0.057210 O\n0.725848 0.091686 0.442790 O\n0.529171 0.146164 0.250000 O\n0.365838 0.274152 0.442790 O\n0.365992 0.521904 0.250000 O\n0.521903 0.155912 0.750000 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Ca",
"As",
"Pb",
"Cl",
"O"
],
"chemical_system": "As-Ca-Cl-O-Pb",
"density": 5.863974244512392,
"density_atomic": 0.0642641862285365,
"volume": 653.552195473844,
"volume_molar": 9.370912655120295,
"formula_full": "Ca4 As6 Pb6 Cl2 O24",
"formula_reduced": "Ca2As3Pb3ClO12",
"formula_anonymous": "AB2C3D3E12",
"energy_above_hull": 2.0751006960714284,
"spacegroup": 176
},
{
"id": "jvasp-96878",
"created_at": "2022-09-04T14:36:08.300321Z",
"updated_at": "2022-09-04T14:36:08.300342Z",
"structure_string": "Na10 P6 H4 O22\n1.0\n10.698082 0.064896 -1.643838\n-0.683893 6.864147 -5.250240\n0.040453 -0.137504 6.860797\nNa P H O\n10 6 4 22\ndirect\n0.244953 0.000879 0.085108 Na\n0.755047 0.999123 0.914894 Na\n0.250493 0.583967 0.539854 Na\n0.749506 0.416035 0.460147 Na\n0.246700 0.562385 0.013936 Na\n0.753299 0.437616 0.986066 Na\n0.495715 0.779242 0.451731 Na\n0.504285 0.220759 0.548271 Na\n0.006525 0.815546 0.521070 Na\n-0.006525 0.184455 0.478932 Na\n0.027399 0.317424 0.116520 P\n0.466369 0.311426 0.110901 P\n0.972601 0.682577 0.883481 P\n0.280563 0.048348 0.623468 P\n0.719437 0.951654 0.376533 P\n0.533631 0.688575 0.889101 P\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.975203 0.975413 0.943188 H\n0.024797 0.024589 0.056814 H\n0.807051 0.792256 0.320159 O\n0.192949 0.207746 0.679843 O\n0.871130 0.714175 0.735115 O\n0.128870 0.285827 0.264886 O\n0.065658 0.518415 0.174776 O\n0.894830 0.318619 0.175958 O\n0.934342 0.481587 0.825225 O\n0.600675 0.387069 0.156447 O\n0.105170 0.681382 0.824044 O\n0.399325 0.612933 0.843555 O\n0.581669 0.825034 0.193831 O\n0.543308 0.844151 0.841888 O\n0.378993 0.472988 0.243509 O\n0.621007 0.527013 0.756493 O\n0.758163 0.082602 0.315081 O\n0.241837 0.917400 0.684920 O\n0.680418 0.065309 0.635780 O\n0.319582 0.934693 0.364221 O\n0.418331 0.174968 0.806170 O\n0.994323 0.841744 0.178550 O\n0.456692 0.155851 0.158114 O\n0.005677 0.158257 0.821452 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 2.5802056979257775,
"density_atomic": 0.08456154684159271,
"volume": 496.67965604600016,
"volume_molar": 7.121606669850948,
"formula_full": "Na10 P6 H4 O22",
"formula_reduced": "Na5P3H2O11",
"formula_anonymous": "A2B3C5D11",
"energy_above_hull": 2.14017619047619,
"spacegroup": 2
},
{
"id": "jvasp-87985",
"created_at": "2022-09-04T14:36:04.139645Z",
"updated_at": "2022-09-04T14:36:04.139670Z",
"structure_string": "Li21 Ta3 O18\n1.0\n5.529877 0.000000 -0.000000\n-2.764939 4.789014 0.000000\n-0.000000 0.000000 14.668236\nLi Ta O\n21 3 18\ndirect\n0.382578 0.388988 0.115966 Li\n0.666667 0.333333 0.987344 Li\n0.000000 0.000000 0.654004 Li\n0.712527 0.728697 0.217840 Li\n0.016170 0.287473 0.217840 Li\n0.271302 0.983829 0.217840 Li\n0.339741 0.284087 0.782631 Li\n0.944345 0.660258 0.782631 Li\n0.715913 0.055655 0.782631 Li\n0.379194 0.062030 0.551172 Li\n0.333333 0.666666 0.320678 Li\n0.937970 0.317163 0.551172 Li\n0.673076 0.950753 0.449300 Li\n0.277678 0.326924 0.449300 Li\n0.049246 0.722322 0.449300 Li\n0.045857 0.395361 0.884505 Li\n0.349504 0.954142 0.884505 Li\n0.604639 0.650496 0.884505 Li\n0.006410 0.617421 0.115966 Li\n0.611011 0.993589 0.115966 Li\n0.682837 0.620806 0.551172 Li\n0.333333 0.666666 0.668056 Ta\n0.000000 0.000000 0.001392 Ta\n0.666667 0.333333 0.334725 Ta\n0.980702 0.613170 0.252448 O\n0.323260 0.952710 0.749113 O\n0.629449 0.676739 0.749113 O\n0.047289 0.370550 0.749113 O\n0.299132 0.352629 0.585780 O\n0.053498 0.700867 0.585780 O\n0.647370 0.946501 0.585780 O\n0.386829 0.367531 0.252448 O\n0.656593 0.619374 0.415782 O\n0.380625 0.037219 0.415782 O\n0.965804 0.685965 0.919115 O\n0.720162 0.034196 0.919115 O\n0.314034 0.279838 0.919115 O\n0.632469 0.019298 0.252448 O\n0.296115 0.010072 0.082449 O\n0.713957 0.703885 0.082449 O\n0.962781 0.343406 0.415782 O\n0.989928 0.286043 0.082449 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 4.174684035658688,
"density_atomic": 0.10812094266311154,
"volume": 388.45388289728135,
"volume_molar": 5.569818956133298,
"formula_full": "Li21 Ta3 O18",
"formula_reduced": "Li7TaO6",
"formula_anonymous": "AB6C7",
"energy_above_hull": 2.1267478714285715,
"spacegroup": 146
},
{
"id": "jvasp-96874",
"created_at": "2022-09-04T14:35:59.599837Z",
"updated_at": "2022-09-04T14:35:59.599867Z",
"structure_string": "Cu2 H24 N4 Cl8 O4\n1.0\n7.478141 0.000000 0.000000\n-0.000000 7.478141 0.000000\n0.000000 0.000000 7.861199\nCu H N Cl O\n2 24 4 8 4\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.075750 0.415290 0.174041 H\n0.924250 0.584710 0.174041 H\n0.575750 0.084710 0.674041 H\n0.424250 0.915290 0.674041 H\n0.924250 0.584710 0.825959 H\n0.424250 0.915290 0.325959 H\n0.575750 0.084710 0.325959 H\n0.415290 0.075750 0.174041 H\n0.584710 0.924250 0.174041 H\n0.084710 0.575750 0.674041 H\n0.915290 0.424250 0.674041 H\n0.075750 0.415290 0.825959 H\n0.415290 0.075750 0.825959 H\n0.915290 0.424250 0.325959 H\n0.084710 0.575750 0.325959 H\n0.077199 0.077199 0.322294 H\n0.922801 0.922801 0.322294 H\n0.422801 0.577199 0.822295 H\n0.577199 0.422801 0.822295 H\n0.922801 0.922801 0.677706 H\n0.077199 0.077199 0.677706 H\n0.577199 0.422801 0.177706 H\n0.422801 0.577199 0.177706 H\n0.584710 0.924250 0.825959 H\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.280615 0.719384 0.500000 Cl\n0.719384 0.280615 0.500000 Cl\n0.219384 0.219384 0.000000 Cl\n0.780615 0.780615 0.000000 Cl\n0.279832 0.720168 0.000000 Cl\n0.720168 0.279832 0.000000 Cl\n0.220168 0.220168 0.500000 Cl\n0.779832 0.779832 0.500000 Cl\n0.500000 0.500000 0.748302 O\n0.500000 0.500000 0.251698 O\n0.000000 0.000000 0.751698 O\n0.000000 0.000000 0.248302 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Cu",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-N-O",
"density": 2.096099832787508,
"density_atomic": 0.0955373522979661,
"volume": 439.6186307216109,
"volume_molar": 6.303441130771431,
"formula_full": "Cu2 H24 N4 Cl8 O4",
"formula_reduced": "CuH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy_above_hull": 2.7422247723809523,
"spacegroup": 136
},
{
"id": "jvasp-30106",
"created_at": "2022-09-04T14:38:06.624863Z",
"updated_at": "2022-09-04T14:38:06.624882Z",
"structure_string": "U2 B8 H32\n1.0\n3.966353 3.890931 -0.000000\n-3.966353 3.890931 -0.000000\n0.000000 0.000000 11.631742\nU B H\n2 8 32\ndirect\n0.304816 0.304816 0.250000 U\n0.695184 0.695184 0.750000 U\n0.382333 0.809988 0.250000 B\n0.190012 0.617667 0.750000 B\n0.617667 0.190012 0.750000 B\n0.809988 0.382333 0.250000 B\n0.234387 0.234387 0.038942 B\n0.765613 0.765613 0.961058 B\n0.234387 0.234387 0.461058 B\n0.765613 0.765613 0.538942 B\n0.893373 0.893373 0.896654 H\n0.106627 0.106627 0.396654 H\n0.893373 0.893373 0.603346 H\n0.444763 0.192315 0.070396 H\n0.807685 0.555236 0.929604 H\n0.444763 0.192315 0.429604 H\n0.192315 0.444763 0.429604 H\n0.555236 0.807685 0.929604 H\n0.192315 0.444763 0.070396 H\n0.555236 0.807685 0.570396 H\n0.106627 0.106627 0.103346 H\n0.801686 0.801686 0.061107 H\n0.198313 0.198313 0.938893 H\n0.807685 0.555236 0.570396 H\n0.688592 0.394232 0.161878 H\n0.394232 0.688592 0.161878 H\n0.688592 0.394232 0.338122 H\n0.605768 0.311408 0.661878 H\n0.311408 0.605768 0.838121 H\n0.801686 0.801686 0.438893 H\n0.311408 0.605768 0.661878 H\n0.394232 0.688592 0.338122 H\n0.909112 0.184254 0.250000 H\n0.815745 0.090887 0.750000 H\n0.090887 0.815745 0.750000 H\n0.184254 0.909112 0.250000 H\n0.959219 0.550365 0.250000 H\n0.449634 0.040781 0.750000 H\n0.040781 0.449634 0.750000 H\n0.550365 0.959219 0.250000 H\n0.605768 0.311408 0.838121 H\n0.198313 0.198313 0.561107 H\n",
"nsites": 42,
"nelements": 3,
"elements": [
"U",
"B",
"H"
],
"chemical_system": "B-H-U",
"density": 2.7510617300183693,
"density_atomic": 0.11698485512531044,
"volume": 359.02083184195885,
"volume_molar": 5.147795202677538,
"formula_full": "U2 B8 H32",
"formula_reduced": "U(BH4)4",
"formula_anonymous": "AB4C16",
"energy_above_hull": 3.9186374444444447,
"spacegroup": 63
},
{
"id": "jvasp-21010",
"created_at": "2022-09-04T14:38:14.928256Z",
"updated_at": "2022-09-04T14:38:14.928269Z",
"structure_string": "Li12 Be6 F24\n1.0\n7.864062 0.001298 -2.519110\n-3.452506 7.065669 -2.519108\n0.000811 0.001297 8.257687\nLi Be F\n12 6 24\ndirect\n0.275620 0.102056 0.877010 Li\n0.102055 0.877010 0.275620 Li\n0.877009 0.275620 0.102056 Li\n0.724380 0.897945 0.122990 Li\n0.897944 0.122991 0.724381 Li\n0.122990 0.724381 0.897945 Li\n0.611999 0.438875 0.203643 Li\n0.438874 0.203643 0.612000 Li\n0.203642 0.612000 0.438875 Li\n0.388000 0.561126 0.796358 Li\n0.561125 0.796358 0.388000 Li\n0.796357 0.388001 0.561126 Li\n0.461694 0.053450 0.234010 Be\n0.234009 0.461694 0.053449 Be\n0.053449 0.234010 0.461694 Be\n0.538306 0.946551 0.765990 Be\n0.765990 0.538307 0.946551 Be\n0.946550 0.765991 0.538306 Be\n0.036188 0.362988 0.356717 F\n0.643283 0.963813 0.637012 F\n0.637012 0.643284 0.963812 F\n0.963812 0.637013 0.643284 F\n0.573068 0.930162 0.243314 F\n0.243314 0.573069 0.930162 F\n0.930161 0.243315 0.573068 F\n0.426932 0.069839 0.756686 F\n0.756685 0.426932 0.069839 F\n0.069838 0.756686 0.426932 F\n0.307448 0.975316 0.026699 F\n0.267225 0.311531 0.603993 F\n0.975315 0.026700 0.307449 F\n0.692551 0.024685 0.973301 F\n0.973300 0.692552 0.024684 F\n0.024684 0.973301 0.692552 F\n0.732775 0.688470 0.396007 F\n0.688469 0.396007 0.732775 F\n0.396006 0.732776 0.688469 F\n0.362988 0.356717 0.036188 F\n0.311530 0.603993 0.267225 F\n0.603993 0.267225 0.311531 F\n0.026699 0.307449 0.975316 F\n0.356717 0.036188 0.362988 F\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Be",
"F"
],
"chemical_system": "Be-F-Li",
"density": 2.1468451982084242,
"density_atomic": 0.09151809687848712,
"volume": 458.9256270895293,
"volume_molar": 6.58027315405813,
"formula_full": "Li12 Be6 F24",
"formula_reduced": "Li2BeF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"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
},
{
"id": "jvasp-112062",
"created_at": "2022-09-04T14:38:43.130181Z",
"updated_at": "2022-09-04T14:38:43.130208Z",
"structure_string": "Ti1 H24 C13 O4\n1.0\n4.892578 0.018107 0.447287\n0.107315 6.342959 1.737824\n0.310317 0.350223 11.456363\nTi H C O\n1 24 13 4\ndirect\n0.943160 0.943092 0.843950 Ti\n0.542461 0.493762 0.170733 H\n0.482956 0.360270 0.064602 H\n0.708789 0.248836 0.503259 H\n0.972553 0.420013 0.106060 H\n0.407679 0.409381 0.509004 H\n0.294183 0.215673 0.326096 H\n0.934638 0.219820 0.345018 H\n0.838552 0.333970 0.864894 H\n0.183621 0.059392 0.135114 H\n0.235961 0.895300 0.281355 H\n0.066033 0.603706 0.769513 H\n0.036887 0.561459 0.208525 H\n0.669371 0.064076 0.211474 H\n0.806114 0.822441 0.194113 H\n0.843076 0.136722 0.010975 H\n0.926684 0.428224 0.632473 H\n0.642818 0.604715 0.628137 H\n0.069103 0.741424 0.476046 H\n0.159545 0.257637 0.927577 H\n0.116650 0.835371 0.637902 H\n0.642994 0.935523 0.434831 H\n0.512024 0.737539 0.383171 H\n0.378848 0.751354 0.739248 H\n0.997639 0.559039 0.397952 H\n0.398577 0.485519 0.105427 C\n0.811130 0.933410 0.249455 C\n0.112368 0.430281 0.172045 C\n0.112701 0.220596 0.276877 C\n0.102138 0.021315 0.232531 C\n0.702432 0.819192 0.383560 C\n0.427445 0.691797 0.002263 C\n0.766665 0.509785 0.576331 C\n0.584349 0.339643 0.557694 C\n0.480953 0.181348 0.677900 C\n0.157597 0.762590 0.733593 C\n0.957252 0.202206 0.919697 C\n0.901205 0.656905 0.455260 C\n0.676507 0.744312 0.958430 O\n0.667114 0.067289 0.741096 O\n0.221198 0.801067 0.964555 O\n0.230395 0.161849 0.712535 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.3796777980979924,
"density_atomic": 0.11942800795316737,
"volume": 351.67630039069167,
"volume_molar": 5.04248614978283,
"formula_full": "Ti1 H24 C13 O4",
"formula_reduced": "TiH24C13O4",
"formula_anonymous": "AB4C13D24",
"energy_above_hull": 4.744092674603175,
"spacegroup": 1
},
{
"id": "jvasp-112053",
"created_at": "2022-09-04T14:38:42.920481Z",
"updated_at": "2022-09-04T14:38:42.920493Z",
"structure_string": "H14 C22 S4 N2\n1.0\n3.739031 0.238769 -0.272716\n-0.812145 10.488748 -4.022252\n0.131432 -0.245965 11.023791\nH C S N\n14 22 4 2\ndirect\n0.770858 0.841775 0.009194 H\n0.746777 0.611102 0.386789 H\n0.305205 0.786091 0.840721 H\n0.305204 0.786092 0.340721 H\n0.280065 0.552523 0.717677 H\n0.280064 0.552524 0.217677 H\n0.955476 0.003700 0.672914 H\n0.746777 0.611102 0.886788 H\n0.718504 0.415221 0.280777 H\n0.718503 0.415221 0.780777 H\n0.767644 0.171095 0.190302 H\n0.767644 0.171095 0.690302 H\n0.770857 0.841775 0.509194 H\n0.955477 0.003700 0.172915 H\n0.042251 0.830912 0.683513 C\n0.014890 0.561667 0.041504 C\n0.014890 0.561667 0.541504 C\n0.137378 0.054549 0.861370 C\n0.883712 0.778024 0.554876 C\n0.883713 0.778025 0.054877 C\n0.870343 0.647277 0.985996 C\n0.870343 0.647278 0.485996 C\n0.042251 0.830913 0.183513 C\n0.137379 0.054550 0.361370 C\n0.167827 0.615551 0.670751 C\n0.055028 0.185344 0.876237 C\n0.183854 0.747514 0.741582 C\n0.183854 0.747515 0.241582 C\n0.055029 0.185344 0.376237 C\n0.002604 0.424512 0.464111 C\n0.002604 0.424512 0.964111 C\n0.850651 0.364497 0.337073 C\n0.850650 0.364496 0.837073 C\n0.878597 0.230676 0.287876 C\n0.878597 0.230676 0.787876 C\n0.167827 0.615551 0.170751 C\n0.181413 0.311499 0.022019 S\n0.181413 0.311499 0.522019 S\n0.336417 0.022787 0.986228 S\n0.336417 0.022787 0.486228 S\n0.041890 0.965515 0.239977 N\n0.041890 0.965515 0.739977 N\n",
"nsites": 42,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.6746331376916748,
"density_atomic": 0.09745636444332734,
"volume": 430.96210534740163,
"volume_molar": 6.179320144352384,
"formula_full": "H14 C22 S4 N2",
"formula_reduced": "H7C11S2N",
"formula_anonymous": "AB2C7D11",
"energy_above_hull": 5.634767297619048,
"spacegroup": 1
}
]
}