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=4624",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4622",
"results": [
{
"id": "jvasp-97647",
"created_at": "2022-09-04T14:36:18.831379Z",
"updated_at": "2022-09-04T14:36:18.831407Z",
"structure_string": "Hg2 H32 Br12 N8\n1.0\n9.042498 0.000000 0.000000\n0.000000 9.040688 0.000000\n0.000000 0.000000 8.874063\nHg H Br N\n2 32 12 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.255193 0.858404 0.308425 H\n0.642241 0.244786 0.808272 H\n0.142241 0.255215 0.308273 H\n0.441928 0.857290 0.674071 H\n0.142595 0.441961 0.326031 H\n0.244807 0.358404 0.808425 H\n0.857406 0.558039 0.326031 H\n0.357405 0.941961 0.826031 H\n0.357759 0.755215 0.808272 H\n0.755194 0.641596 0.808425 H\n0.857759 0.744786 0.691727 H\n0.857759 0.744786 0.308273 H\n0.558073 0.142711 0.325929 H\n0.941928 0.642711 0.174071 H\n0.142595 0.441961 0.673968 H\n0.558073 0.142711 0.674071 H\n0.744807 0.141596 0.691574 H\n0.941928 0.642711 0.825929 H\n0.357759 0.755215 0.191727 H\n0.744807 0.141596 0.308425 H\n0.755194 0.641596 0.191574 H\n0.255193 0.858404 0.691574 H\n0.142241 0.255215 0.691727 H\n0.642595 0.058039 0.826031 H\n0.244807 0.358404 0.191574 H\n0.642241 0.244786 0.191727 H\n0.441928 0.857290 0.325929 H\n0.857406 0.558039 0.673968 H\n0.642595 0.058039 0.173968 H\n0.357405 0.941961 0.173968 H\n0.058073 0.357290 0.825929 H\n0.058073 0.357290 0.174071 H\n0.823631 0.368170 0.500000 Br\n0.368215 0.176350 0.500000 Br\n0.000000 0.000000 0.705191 Br\n0.000000 0.000000 0.294808 Br\n0.676370 0.868170 0.000000 Br\n0.131785 0.676350 0.000000 Br\n0.631786 0.823650 0.500000 Br\n0.500000 0.500000 0.205191 Br\n0.868215 0.323650 0.000000 Br\n0.500000 0.500000 0.794808 Br\n0.176369 0.631830 0.500000 Br\n0.323631 0.131830 0.000000 Br\n0.853868 0.646003 0.750014 N\n0.353868 0.853997 0.749985 N\n0.146132 0.353997 0.750014 N\n0.146132 0.353997 0.249985 N\n0.646132 0.146003 0.749985 N\n0.353868 0.853997 0.250015 N\n0.853868 0.646003 0.249985 N\n0.646132 0.146003 0.250015 N\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Hg",
"H",
"Br",
"N"
],
"chemical_system": "Br-H-Hg-N",
"density": 3.4433521736103287,
"density_atomic": 0.07443571238545424,
"volume": 725.4582279050283,
"volume_molar": 8.090391785081925,
"formula_full": "Hg2 H32 Br12 N8",
"formula_reduced": "HgH16(Br3N2)2",
"formula_anonymous": "AB4C6D16",
"energy_above_hull": 2.809894527037037,
"spacegroup": 128
},
{
"id": "jvasp-96947",
"created_at": "2022-09-04T14:36:32.765027Z",
"updated_at": "2022-09-04T14:36:32.765052Z",
"structure_string": "Na4 Ca6 Si12 O32\n1.0\n6.842979 -0.042123 -2.451401\n-2.023460 9.969665 -1.092427\n-0.047264 0.015185 10.690653\nNa Ca Si O\n4 6 12 32\ndirect\n0.648122 0.418454 0.818163 Na\n0.603097 0.865104 0.520213 Na\n0.396903 0.134896 0.479786 Na\n0.351878 0.581545 0.181837 Na\n0.034634 0.878097 0.878220 Ca\n0.537309 0.867301 0.887247 Ca\n0.965366 0.121903 0.121780 Ca\n0.097416 0.849656 0.516991 Ca\n0.902585 0.150343 0.483009 Ca\n0.462691 0.132698 0.112752 Ca\n0.847251 0.683432 0.070727 Si\n0.751305 0.134715 0.769273 Si\n0.681165 0.870093 0.230419 Si\n0.248695 0.865285 0.230726 Si\n0.207276 0.586919 0.855268 Si\n0.612055 0.399693 0.358156 Si\n0.152750 0.316567 0.929272 Si\n0.318836 0.129907 0.769580 Si\n0.792725 0.413080 0.144731 Si\n0.183569 0.399972 0.373141 Si\n0.387945 0.600307 0.641843 Si\n0.816431 0.600027 0.626859 Si\n0.267509 0.741973 0.922021 O\n0.674228 0.975796 0.125539 O\n0.601617 0.559280 0.648790 O\n0.220726 0.482801 0.964968 O\n0.459644 0.815608 0.238793 O\n0.206397 0.250656 0.063456 O\n0.793603 0.749343 0.936544 O\n0.830415 0.930895 0.383475 O\n0.974551 0.542481 0.747840 O\n0.025450 0.457519 0.252159 O\n0.911820 0.281114 0.838267 O\n0.169586 0.069105 0.616524 O\n0.616283 0.242390 0.359056 O\n0.732491 0.258026 0.077979 O\n0.729176 0.087554 0.615511 O\n0.383717 0.757609 0.640943 O\n0.362459 0.552726 0.779203 O\n0.779274 0.517199 0.035032 O\n0.194781 0.974435 0.129203 O\n0.637541 0.447273 0.220797 O\n0.112126 0.241159 0.366935 O\n0.540357 0.184391 0.761206 O\n0.731590 0.729473 0.171256 O\n0.270825 0.912446 0.384488 O\n0.787814 0.504470 0.485033 O\n0.398383 0.440719 0.351210 O\n0.805219 0.025564 0.870797 O\n0.887875 0.758840 0.633064 O\n0.268410 0.270527 0.828744 O\n0.212187 0.495529 0.514966 O\n0.088180 0.718885 0.161732 O\n0.325772 0.024204 0.874460 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Si",
"density": 2.6968030113968697,
"density_atomic": 0.07423085569702845,
"volume": 727.460292528484,
"volume_molar": 8.112719035032049,
"formula_full": "Na4 Ca6 Si12 O32",
"formula_reduced": "Na2Ca3(Si3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy_above_hull": 2.482855439259259,
"spacegroup": 2
},
{
"id": "jvasp-96541",
"created_at": "2022-09-04T14:35:42.093591Z",
"updated_at": "2022-09-04T14:35:42.093614Z",
"structure_string": "Mg4 B48 C2\n1.0\n5.085742 0.000000 0.000000\n-0.000000 8.967342 0.000000\n0.000000 0.000000 8.967342\nMg B C\n4 48 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.000000 0.500000 Mg\n0.250000 0.500000 0.000000 Mg\n0.412788 0.407359 0.730867 B\n0.914839 0.248375 0.735490 B\n0.375407 0.883945 0.128257 B\n0.901676 0.579525 0.825137 B\n0.901676 0.420475 0.174863 B\n0.417158 0.694055 0.098506 B\n0.584688 0.577587 0.740946 B\n0.624592 0.871742 0.883945 B\n0.417158 0.305944 0.901493 B\n0.412788 0.592640 0.269132 B\n0.401676 0.079525 0.674862 B\n0.401676 0.920475 0.325137 B\n0.415312 0.259054 0.577587 B\n0.587212 0.269132 0.407359 B\n0.582842 0.098506 0.305944 B\n0.917158 0.194056 0.401493 B\n0.585161 0.764510 0.251625 B\n0.087212 0.230868 0.907359 B\n0.098324 0.174863 0.579525 B\n0.624592 0.128257 0.116054 B\n0.098324 0.825137 0.420475 B\n0.598323 0.674862 0.920475 B\n0.124592 0.371743 0.616054 B\n0.912788 0.092641 0.230868 B\n0.414839 0.748375 0.764510 B\n0.915312 0.240946 0.077587 B\n0.875407 0.616054 0.628257 B\n0.914839 0.751625 0.264510 B\n0.414839 0.251625 0.235490 B\n0.082842 0.401493 0.805944 B\n0.085161 0.264510 0.248375 B\n0.587212 0.730867 0.592640 B\n0.084688 0.922413 0.240946 B\n0.598323 0.325137 0.079525 B\n0.415312 0.740946 0.422413 B\n0.915312 0.759054 0.922413 B\n0.912788 0.907359 0.769132 B\n0.875407 0.383945 0.371743 B\n0.084688 0.077587 0.759054 B\n0.584688 0.422413 0.259054 B\n0.582842 0.901493 0.694055 B\n0.585161 0.235490 0.748375 B\n0.375407 0.116054 0.871742 B\n0.917158 0.805944 0.598506 B\n0.124592 0.628257 0.383945 B\n0.087212 0.769132 0.092641 B\n0.085161 0.735490 0.751625 B\n0.082842 0.598506 0.194056 B\n0.500000 0.000000 0.000000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Mg",
"B",
"C"
],
"chemical_system": "B-C-Mg",
"density": 2.5993347762295675,
"density_atomic": 0.13204196188575448,
"volume": 408.9609032522703,
"volume_molar": 4.560778008744284,
"formula_full": "Mg4 B48 C2",
"formula_reduced": "Mg2B24C",
"formula_anonymous": "AB2C24",
"energy_above_hull": 5.300892225925925,
"spacegroup": 118
},
{
"id": "jvasp-24337",
"created_at": "2022-09-04T14:38:10.299391Z",
"updated_at": "2022-09-04T14:38:10.299421Z",
"structure_string": "Na9 Li9 C9 O27\n1.0\n7.203083 -12.476105 0.000000\n7.203083 12.476104 -0.000000\n-0.000000 -0.000000 3.274060\nNa Li C O\n9 9 9 27\ndirect\n0.094324 0.870216 0.500000 Na\n0.426815 0.547445 0.500000 Na\n0.805775 0.549042 0.500000 Na\n0.775891 0.905676 0.500000 Na\n0.129783 0.224108 0.500000 Na\n0.452554 0.879369 0.500000 Na\n0.450957 0.256732 0.500000 Na\n0.743267 0.194224 0.500000 Na\n0.120631 0.573185 0.500000 Na\n0.579535 0.475287 0.000000 Li\n0.179606 0.430922 0.000000 Li\n0.875678 0.772589 0.000000 Li\n0.569077 0.748683 0.000000 Li\n0.524713 0.104248 0.000000 Li\n0.895751 0.420464 0.000000 Li\n0.896911 0.124321 0.000000 Li\n0.251316 0.820394 0.000000 Li\n0.227411 0.103088 0.000000 Li\n0.654759 0.991311 0.000000 C\n0.666667 0.333333 0.000000 C\n0.336551 0.345240 0.000000 C\n0.681828 0.668232 0.500000 C\n0.333333 0.666667 0.000000 C\n0.986403 0.318172 0.500000 C\n0.008689 0.663448 0.000000 C\n0.331768 0.013596 0.500000 C\n0.000000 0.000000 0.000000 C\n0.088453 0.091732 0.000000 O\n0.087954 0.389020 0.500000 O\n0.433376 0.084385 0.500000 O\n0.419562 0.659860 0.000000 O\n0.651008 0.566624 0.500000 O\n0.249580 0.351233 0.000000 O\n0.747502 0.077909 0.000000 O\n0.908267 0.996719 0.000000 O\n0.956619 0.216789 0.500000 O\n0.761845 0.417093 0.000000 O\n0.003280 0.911547 0.000000 O\n0.330407 0.252498 0.000000 O\n0.655248 0.238154 0.000000 O\n0.648767 0.898347 0.000000 O\n0.610980 0.698933 0.500000 O\n0.301066 0.912046 0.500000 O\n0.915615 0.348991 0.500000 O\n0.783211 0.739831 0.500000 O\n0.260169 0.043380 0.500000 O\n0.922091 0.669593 0.000000 O\n0.002864 0.570471 0.000000 O\n0.340139 0.759702 0.000000 O\n0.582906 0.344752 0.000000 O\n0.101652 0.750419 0.000000 O\n0.567608 0.997136 0.000000 O\n0.240298 0.580437 0.000000 O\n0.429528 0.432392 0.000000 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Na",
"Li",
"C",
"O"
],
"chemical_system": "C-Li-Na-O",
"density": 2.2841721953565197,
"density_atomic": 0.0917655574812816,
"volume": 588.4560774451238,
"volume_molar": 6.562528387874068,
"formula_full": "Na9 Li9 C9 O27",
"formula_reduced": "NaLiCO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.1252899166666666,
"spacegroup": 174
},
{
"id": "jvasp-97436",
"created_at": "2022-09-04T14:38:17.716312Z",
"updated_at": "2022-09-04T14:38:17.716338Z",
"structure_string": "Al6 Pb10 F38\n1.0\n6.851581 0.000671 2.403264\n3.342883 10.074375 1.141066\n-0.019958 -0.000714 10.709258\nAl Pb F\n6 10 38\ndirect\n0.246454 0.997958 0.003637 Al\n0.672967 0.483588 0.168223 Al\n0.837981 0.833513 0.481716 Al\n0.327032 0.516412 0.831778 Al\n0.753545 0.002042 0.996364 Al\n0.162018 0.166487 0.518285 Al\n0.240723 0.536646 0.476414 Pb\n0.558716 0.153356 0.726088 Pb\n0.922402 0.327012 0.844068 Pb\n0.283398 0.275635 0.157121 Pb\n0.441283 0.846644 0.273913 Pb\n0.253025 0.843775 0.672528 Pb\n0.077597 0.672988 0.155932 Pb\n0.716601 0.724365 0.842879 Pb\n0.759277 0.463354 0.523587 Pb\n0.746974 0.156225 0.327472 Pb\n0.858066 0.938747 0.827738 F\n0.217754 0.995161 0.474149 F\n0.621464 0.811727 0.617399 F\n0.876034 0.540160 0.705114 F\n0.000000 0.000000 0.000000 F\n0.418508 0.653403 0.843269 F\n0.930888 0.367616 0.125209 F\n0.928928 0.167846 0.654548 F\n0.141933 0.061253 0.172263 F\n0.309065 0.106750 0.632511 F\n0.690934 0.893250 0.367489 F\n0.591986 0.399165 0.778348 F\n0.378535 0.188272 0.382601 F\n0.500000 -0.000000 -0.000000 F\n0.581491 0.346597 0.156732 F\n0.994876 0.768773 0.594168 F\n0.408013 0.600835 0.221653 F\n0.368210 0.562917 0.656787 F\n0.203997 0.164946 0.939392 F\n0.631789 0.437083 0.343213 F\n0.426178 0.709962 0.458223 F\n0.071072 0.832154 0.345453 F\n0.754896 0.618489 0.196862 F\n0.894899 0.662060 0.431790 F\n0.294213 0.474692 0.005359 F\n0.691573 0.170467 0.933825 F\n0.796002 0.835054 0.060608 F\n0.069111 0.632384 0.874792 F\n0.632188 0.066565 0.162549 F\n0.705787 0.525307 0.994641 F\n0.308426 0.829533 0.066175 F\n0.782245 0.004839 0.525852 F\n0.105100 0.337940 0.568210 F\n0.573821 0.290037 0.541777 F\n0.367811 0.933435 0.837452 F\n0.123965 0.459840 0.294886 F\n0.245104 0.381511 0.803139 F\n0.005123 0.231227 0.405833 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.6357566603735,
"density_atomic": 0.07300554945701761,
"volume": 739.6697977294558,
"volume_molar": 8.248880810828725,
"formula_full": "Al6 Pb10 F38",
"formula_reduced": "Al3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy_above_hull": 0.0612807663888888,
"spacegroup": 2
},
{
"id": "jvasp-87896",
"created_at": "2022-09-04T14:35:57.173681Z",
"updated_at": "2022-09-04T14:35:57.173709Z",
"structure_string": "Ba6 Na2 Si46\n1.0\n10.385318 0.000000 -0.000000\n-0.000000 10.385318 -0.000000\n-0.000000 -0.000000 10.385318\nBa Na Si\n6 2 46\ndirect\n0.750000 0.500000 0.000000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.750000 0.500000 Ba\n0.000000 0.250000 0.500000 Ba\n0.250000 0.500000 0.000000 Ba\n0.500000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.195411 0.500000 0.379391 Si\n0.500000 0.620609 0.195411 Si\n0.620609 0.804589 0.500000 Si\n0.379391 0.804589 0.500000 Si\n0.195411 0.500000 0.620609 Si\n0.804589 0.500000 0.620609 Si\n0.120609 0.000000 0.304589 Si\n0.304589 0.120609 0.000000 Si\n0.695411 0.879391 0.000000 Si\n0.120609 0.000000 0.695411 Si\n0.695411 0.120609 0.000000 Si\n0.879391 0.000000 0.304589 Si\n0.879391 0.000000 0.695411 Si\n0.304589 0.879391 0.000000 Si\n0.000000 0.695411 0.879391 Si\n0.000000 0.304589 0.879391 Si\n0.804589 0.500000 0.379391 Si\n0.500000 0.620609 0.804589 Si\n0.500000 0.379391 0.195411 Si\n0.315901 0.684100 0.315901 Si\n0.500000 0.379391 0.804589 Si\n0.620609 0.195411 0.500000 Si\n0.000000 0.304589 0.120609 Si\n0.000000 0.695411 0.120609 Si\n0.250000 0.000000 0.500000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.184099 0.184099 0.184099 Si\n0.684100 0.315901 0.684100 Si\n0.684100 0.684100 0.315901 Si\n0.684100 0.684100 0.684100 Si\n0.315901 0.684100 0.684100 Si\n0.184099 0.815901 0.815901 Si\n0.815901 0.184099 0.815901 Si\n0.315901 0.315901 0.315901 Si\n0.815901 0.815901 0.815901 Si\n0.815901 0.184099 0.184099 Si\n0.315901 0.315901 0.684100 Si\n0.684100 0.315901 0.315901 Si\n0.379391 0.195411 0.500000 Si\n0.184099 0.815901 0.184099 Si\n0.815901 0.815901 0.184099 Si\n0.184099 0.184099 0.815901 Si\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Si"
],
"chemical_system": "Ba-Na-Si",
"density": 3.2049420880967676,
"density_atomic": 0.04820969257963573,
"volume": 1120.1067069822004,
"volume_molar": 12.491556029012752,
"formula_full": "Ba6 Na2 Si46",
"formula_reduced": "Ba3NaSi23",
"formula_anonymous": "AB3C23",
"energy_above_hull": 3.3479935077777774,
"spacegroup": 223
},
{
"id": "jvasp-98304",
"created_at": "2022-09-04T14:36:08.037436Z",
"updated_at": "2022-09-04T14:36:08.037461Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.105953 -0.023696 -0.182474\n-0.003797 6.247668 0.263155\n-0.365583 0.474831 11.326056\nSr H O\n2 32 20\ndirect\n0.971984 0.013303 0.502409 Sr\n0.019377 0.940993 -0.020006 Sr\n0.268883 0.380802 0.605837 H\n0.035310 0.421216 0.652850 H\n0.370915 0.716399 0.604519 H\n0.432164 -0.054588 0.647707 H\n0.737828 0.178377 0.713931 H\n0.597782 0.281098 0.600886 H\n0.068823 0.555416 0.163699 H\n0.721822 0.394902 0.098299 H\n0.032059 0.228208 0.156245 H\n0.741310 0.831868 0.212259 H\n0.620186 0.726167 0.106103 H\n0.385595 0.268541 0.103197 H\n0.432277 0.023545 0.128920 H\n0.709069 0.608297 0.602956 H\n0.800555 0.722871 0.714899 H\n0.184993 0.757433 0.224598 H\n0.561801 0.922785 0.842925 H\n0.626609 0.679865 0.887064 H\n0.026745 0.351867 0.304636 H\n0.229315 0.425401 0.396771 H\n0.922175 0.606971 0.374315 H\n0.718488 0.213131 0.282484 H\n0.575602 0.309102 0.379343 H\n0.392221 0.001471 0.346668 H\n0.675020 0.658422 0.388194 H\n0.348723 0.758089 0.391778 H\n0.979048 0.402985 0.849499 H\n0.742338 0.348306 0.894389 H\n0.206688 0.709207 0.781078 H\n0.300166 0.571070 0.897226 H\n0.403209 0.227036 0.894697 H\n0.267971 0.179032 0.775293 H\n0.335057 0.107814 0.851356 O\n0.158362 0.689894 0.149212 O\n0.669656 0.141354 0.636888 O\n0.307487 0.843919 0.640581 O\n0.142537 0.304871 0.646790 O\n0.847954 0.671437 0.640219 O\n0.688054 0.821532 0.852277 O\n0.917641 0.326658 0.175070 O\n0.162032 0.641662 0.858652 O\n0.536619 0.454792 0.940157 O\n0.271575 0.897490 0.362280 O\n0.637726 0.171080 0.354581 O\n0.817801 0.730803 0.364823 O\n0.072304 0.370844 0.390828 O\n0.567480 0.465962 0.070836 O\n0.480028 0.502723 0.557410 O\n0.464198 0.526299 0.424449 O\n0.681661 0.866825 0.128899 O\n0.874342 0.282094 0.860497 O\n0.308742 0.126862 0.110805 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 2.0327901587338926,
"density_atomic": 0.12532263042682162,
"volume": 430.8878597272316,
"volume_molar": 4.805309894541711,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy_above_hull": 3.0292326411111112,
"spacegroup": 1
},
{
"id": "jvasp-32540",
"created_at": "2022-09-04T14:37:58.969195Z",
"updated_at": "2022-09-04T14:37:58.969217Z",
"structure_string": "Al6 Pb10 F38\n1.0\n6.900122 0.000000 2.468583\n3.450061 10.189365 1.234292\n0.017761 0.000000 10.828168\nAl Pb F\n6 10 38\ndirect\n0.666256 0.500000 0.167487 Al\n0.833743 0.832512 0.500000 Al\n0.333743 0.500000 0.832513 Al\n0.750000 0.000000 -0.000000 Al\n0.250000 0.000000 -0.000000 Al\n0.166256 0.167487 0.500000 Al\n0.250000 0.500000 0.500000 Pb\n0.929881 0.298456 0.841781 Pb\n0.750000 0.500000 0.500000 Pb\n0.728337 0.701544 0.841781 Pb\n0.228337 0.841781 0.701544 Pb\n0.070118 0.701544 0.158219 Pb\n0.271663 0.298456 0.158219 Pb\n0.570118 0.158219 0.701544 Pb\n0.429881 0.841781 0.298456 Pb\n0.771662 0.158219 0.298456 Pb\n0.661101 0.000000 0.177798 F\n0.076123 0.821599 0.370412 F\n0.893957 0.500000 0.712085 F\n0.731864 0.821599 0.370412 F\n0.268135 0.178400 0.629588 F\n0.338899 0.000000 0.822202 F\n0.231864 0.370412 0.821600 F\n0.500000 0.000000 -0.000000 F\n0.606042 0.287915 0.500000 F\n0.076656 0.346686 0.500000 F\n0.102277 0.629587 0.821600 F\n0.423343 0.500000 0.653314 F\n0.423877 0.629587 0.178400 F\n0.897723 0.370412 0.178400 F\n0.393957 0.712085 0.500000 F\n0.838899 0.000000 0.822202 F\n0.923876 0.178400 0.629587 F\n0.553464 0.370412 0.178400 F\n0.576123 0.370412 0.821600 F\n0.602277 0.821599 0.629587 F\n0.838899 0.822201 -0.000000 F\n0.161101 0.000000 0.177798 F\n0.946535 0.821599 0.629587 F\n0.755357 0.500000 0.989286 F\n0.397723 0.178400 0.370412 F\n0.923343 0.653314 0.500000 F\n0.338899 0.822201 -0.000000 F\n0.244643 0.500000 0.010714 F\n0.000000 0.000000 0.000000 F\n0.768135 0.629587 0.178400 F\n0.106043 0.500000 0.287915 F\n0.161101 0.177798 -0.000000 F\n0.446536 0.629587 0.821600 F\n0.661101 0.177798 -0.000000 F\n0.255357 0.989285 0.500000 F\n0.576656 0.500000 0.346686 F\n0.053464 0.178400 0.370413 F\n0.744643 0.010714 0.500000 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.450960604792528,
"density_atomic": 0.07097245236415059,
"volume": 760.8585895120673,
"volume_molar": 8.48518060091987,
"formula_full": "Al6 Pb10 F38",
"formula_reduced": "Al3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy_above_hull": 0.062482988611111,
"spacegroup": 140
},
{
"id": "jvasp-95149",
"created_at": "2022-09-04T14:36:31.858290Z",
"updated_at": "2022-09-04T14:36:31.858314Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.414235 0.025707 -0.103182\n0.025707 6.414235 0.103182\n-0.179528 0.179528 10.966193\nSr H O\n2 32 20\ndirect\n-0.018108 -0.008890 0.257049 Sr\n0.008890 0.018109 0.757049 Sr\n0.291957 0.401436 0.650365 H\n0.042996 0.441987 0.628845 H\n0.374108 0.743136 0.640989 H\n0.309827 0.895150 0.528057 H\n0.626263 0.298449 0.652502 H\n0.701944 0.156682 0.544040 H\n0.104852 0.690174 0.028057 H\n0.701553 0.373738 0.152502 H\n0.843320 0.298057 0.044040 H\n0.558014 0.957005 0.128846 H\n0.598565 0.708044 0.150366 H\n0.314218 0.123636 0.050332 H\n0.382207 0.277475 0.157945 H\n0.722526 0.617794 0.657945 H\n0.876365 0.685783 0.550332 H\n0.256865 0.625893 0.140989 H\n0.626910 0.723657 0.858584 H\n0.703141 0.850692 0.974188 H\n0.276344 0.373091 0.358584 H\n0.149309 0.296860 0.474188 H\n0.733951 0.596382 0.361970 H\n0.564481 0.025728 0.389915 H\n0.613699 0.267500 0.361908 H\n0.380318 0.927850 0.270435 H\n0.973549 0.532741 0.376285 H\n0.408124 0.706522 0.345233 H\n0.732501 0.386302 0.861908 H\n0.974273 0.435520 0.889914 H\n0.072151 0.619684 0.770435 H\n0.293479 0.591878 0.845233 H\n0.467260 0.026453 0.876284 H\n0.403619 0.266050 0.861969 H\n0.346892 0.124333 0.886249 O\n0.135744 0.718829 0.113942 O\n0.713644 0.173578 0.633709 O\n0.281172 0.864258 0.613942 O\n0.152182 0.331459 0.629697 O\n0.868765 0.673250 0.641111 O\n0.693421 0.859765 0.882807 O\n0.826423 0.286357 0.133710 O\n0.140584 0.646808 0.850347 O\n0.509611 0.500690 0.824624 O\n0.353194 0.859417 0.350347 O\n0.680257 0.127699 0.388771 O\n0.875668 0.653109 0.386249 O\n0.140237 0.306580 0.382808 O\n0.482411 0.498618 0.187679 O\n0.501383 0.517590 0.687679 O\n0.499311 0.490390 0.324624 O\n0.668542 0.847819 0.129697 O\n0.872302 0.319744 0.888771 O\n0.326751 0.131236 0.141111 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.942441236077329,
"density_atomic": 0.11975256969285865,
"volume": 450.9297807846561,
"volume_molar": 5.028819653261374,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy_above_hull": 3.029282641111112,
"spacegroup": 9
},
{
"id": "jvasp-95448",
"created_at": "2022-09-04T14:36:31.208809Z",
"updated_at": "2022-09-04T14:36:31.208834Z",
"structure_string": "Na4 Sr2 Al8 Si8 O32\n1.0\n7.750054 -0.000011 -3.357913\n-2.012492 8.569357 -4.644837\n0.018380 0.005247 10.665006\nNa Sr Al Si O\n4 2 8 8 32\ndirect\n0.364328 0.082991 0.808449 Na\n0.864327 0.225459 0.808448 Na\n0.944128 0.582996 0.808454 Na\n0.444129 0.725458 0.808456 Na\n0.654255 0.154263 0.308525 Sr\n0.154255 0.654264 0.308525 Sr\n0.633051 0.370056 0.126686 Al\n0.133051 0.256629 0.126686 Al\n0.533826 0.356347 0.621875 Al\n0.033827 0.765527 0.621875 Al\n0.493623 0.756631 0.126684 Al\n0.088050 0.265525 0.621874 Al\n0.993622 0.870054 0.126684 Al\n0.588050 0.856350 0.621874 Al\n0.322429 0.044608 0.491490 Si\n0.169065 0.446890 0.491495 Si\n0.669065 0.544606 0.491495 Si\n0.822430 0.946882 0.491490 Si\n0.261261 0.447487 0.996466 Si\n0.735201 0.548979 0.996468 Si\n0.761259 0.048980 0.996466 Si\n0.235201 0.947490 0.996468 Si\n0.473327 0.150903 0.493083 O\n0.642865 0.171730 0.059515 O\n0.787594 0.483064 0.119986 O\n0.258469 0.165817 0.620700 O\n0.362242 0.454888 0.620698 O\n0.418780 0.354151 0.992009 O\n0.573229 0.637860 0.992017 O\n0.160989 0.934670 0.315795 O\n0.519770 0.650905 0.493088 O\n0.916648 0.671729 0.059518 O\n0.689500 0.407379 0.816261 O\n0.189499 0.908883 0.816261 O\n0.918779 0.137857 0.992009 O\n0.655893 0.420319 0.550320 O\n0.142865 0.387786 0.059515 O\n0.894431 0.129992 0.550313 O\n0.073229 0.854157 0.992016 O\n0.126757 0.408882 0.816259 O\n0.416648 0.887789 0.059517 O\n0.862242 0.665810 0.620698 O\n0.660988 0.881127 0.315795 O\n0.154803 0.381133 0.315796 O\n0.654802 0.434663 0.315796 O\n0.758469 0.954884 0.620701 O\n0.019770 0.342183 0.493088 O\n0.332391 0.636919 0.119985 O\n0.973326 0.842181 0.493083 O\n0.626757 0.907378 0.816259 O\n0.155893 0.630001 0.550320 O\n0.394432 0.920321 0.550313 O\n0.287594 0.136922 0.119986 O\n0.832390 0.983067 0.119986 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si-Sr",
"density": 2.8564877199955516,
"density_atomic": 0.07615847457067962,
"volume": 709.0478151566018,
"volume_molar": 7.907381015636145,
"formula_full": "Na4 Sr2 Al8 Si8 O32",
"formula_reduced": "Na2SrAl4(SiO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy_above_hull": 2.538275404074074,
"spacegroup": 45
},
{
"id": "jvasp-98619",
"created_at": "2022-09-04T14:35:51.689086Z",
"updated_at": "2022-09-04T14:35:51.689110Z",
"structure_string": "Sb4 Ru2 C12 O12 F24\n1.0\n8.058036 -0.000000 -0.000000\n-0.000000 8.058036 0.000000\n-0.000000 -0.000000 12.135168\nSb Ru C O F\n4 2 12 12 24\ndirect\n0.000000 0.500000 0.250000 Sb\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.785784 0.869256 0.000000 C\n0.285784 0.630744 0.500000 C\n0.714216 0.369256 0.500000 C\n0.630744 0.714216 0.500000 C\n0.869256 0.214216 0.000000 C\n0.130744 0.785784 0.000000 C\n0.000000 0.000000 0.833919 C\n0.500000 0.500000 0.333919 C\n0.500000 0.500000 0.666081 C\n0.000000 0.000000 0.166081 C\n0.369256 0.285784 0.500000 C\n0.214216 0.130744 0.000000 C\n0.500000 0.500000 0.759600 O\n0.703522 0.834640 0.500000 O\n0.000000 0.000000 0.740400 O\n0.000000 0.000000 0.259600 O\n0.500000 0.500000 0.240400 O\n0.296479 0.165360 0.500000 O\n0.165360 0.703522 0.500000 O\n0.834640 0.296479 0.500000 O\n0.203521 0.665361 0.000000 O\n0.796479 0.334640 0.000000 O\n0.334640 0.203521 0.000000 O\n0.665361 0.796479 0.000000 O\n0.888177 0.624101 0.863133 F\n0.667908 0.832093 0.250000 F\n0.332093 0.167908 0.250000 F\n0.611824 0.124101 0.636867 F\n0.388177 0.875900 0.636867 F\n0.624101 0.111824 0.863133 F\n0.124101 0.388177 0.636867 F\n0.875900 0.611824 0.636867 F\n0.111824 0.375900 0.863133 F\n0.888177 0.624101 0.136867 F\n0.832093 0.332093 0.250000 F\n0.611824 0.124101 0.363133 F\n0.375900 0.888177 0.136867 F\n0.875900 0.611824 0.363133 F\n0.124101 0.388177 0.363133 F\n0.111824 0.375900 0.136867 F\n0.624101 0.111824 0.136867 F\n0.667908 0.832093 0.750000 F\n0.167908 0.667908 0.750000 F\n0.388177 0.875900 0.363133 F\n0.167908 0.667908 0.250000 F\n0.332093 0.167908 0.750000 F\n0.375900 0.888177 0.863133 F\n0.832093 0.332093 0.750000 F\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Sb",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Ru-Sb",
"density": 3.1215984506010837,
"density_atomic": 0.0685313930834859,
"volume": 787.9600511581086,
"volume_molar": 8.787419150612836,
"formula_full": "Sb4 Ru2 C12 O12 F24",
"formula_reduced": "Sb2RuC6(OF2)6",
"formula_anonymous": "AB2C6D6E12",
"energy_above_hull": 2.627375447777778,
"spacegroup": 128
},
{
"id": "jvasp-97704",
"created_at": "2022-09-04T14:35:49.196797Z",
"updated_at": "2022-09-04T14:35:49.196822Z",
"structure_string": "Ba12 Mn10 O32\n1.0\n5.738801 0.000000 0.000000\n-2.869401 6.638510 -0.000000\n0.000000 -0.000000 20.099536\nBa Mn O\n12 10 32\ndirect\n0.121408 0.242815 0.839358 Ba\n0.645685 0.291370 0.981266 Ba\n0.354315 0.708630 0.018734 Ba\n0.854315 0.708630 0.481266 Ba\n0.145685 0.291370 0.518734 Ba\n0.914174 0.828347 0.678509 Ba\n0.878592 0.757185 0.160642 Ba\n0.585826 0.171653 0.178509 Ba\n0.414174 0.828347 0.821491 Ba\n0.621408 0.242815 0.660642 Ba\n0.378592 0.757185 0.339358 Ba\n0.085826 0.171653 0.321491 Ba\n0.877200 0.754401 0.906291 Mn\n0.122800 0.245599 0.093709 Mn\n0.622800 0.245599 0.406291 Mn\n0.377200 0.754401 0.593709 Mn\n0.000000 0.000000 0.000000 Mn\n0.749881 0.499762 0.811126 Mn\n0.750119 0.500238 0.311126 Mn\n0.249881 0.499762 0.688874 Mn\n0.500000 0.000000 0.500000 Mn\n0.250119 0.500238 0.188874 Mn\n0.884975 0.769950 0.314149 O\n0.588092 0.176185 0.316016 O\n0.411908 0.823815 0.683984 O\n0.615025 0.230050 0.814149 O\n0.384975 0.769950 0.185851 O\n0.943005 0.450996 0.385331 O\n0.987689 0.475379 0.250000 O\n0.492009 0.549004 0.614669 O\n0.556995 0.549004 0.885331 O\n0.007991 0.450996 0.114669 O\n0.056995 0.549004 0.614669 O\n0.507991 0.450996 0.385331 O\n0.443005 0.450996 0.114669 O\n0.992009 0.549004 0.885331 O\n0.794324 0.037586 0.069274 O\n0.756738 0.962414 0.930726 O\n0.705676 0.962414 0.569274 O\n0.743262 0.037586 0.430726 O\n0.205676 0.962414 0.930726 O\n0.243262 0.037586 0.069274 O\n0.294324 0.037586 0.430726 O\n0.256738 0.962414 0.569274 O\n0.855096 0.710193 0.002516 O\n0.144904 0.289807 -0.002516 O\n0.644904 0.289807 0.502516 O\n0.355096 0.710193 0.497484 O\n0.911908 0.823815 0.816017 O\n0.088092 0.176185 0.183984 O\n0.012311 0.524621 0.750000 O\n0.487689 0.475379 0.250000 O\n0.512311 0.524621 0.750000 O\n0.115025 0.230050 0.685851 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.875245508477547,
"density_atomic": 0.07052059191800421,
"volume": 765.7337882640995,
"volume_molar": 8.539549365952674,
"formula_full": "Ba12 Mn10 O32",
"formula_reduced": "Ba6Mn5O16",
"formula_anonymous": "A5B6C16",
"energy_above_hull": 2.6727502972924646,
"spacegroup": 64
}
]
}