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=4545",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4543",
"results": [
{
"id": "jvasp-23046",
"created_at": "2022-09-04T14:38:03.487644Z",
"updated_at": "2022-09-04T14:38:03.487671Z",
"structure_string": "Zr8 Co16 P12\n1.0\n6.066459 -10.507414 -0.000000\n6.066459 10.507414 0.000000\n-0.000000 0.000000 3.675379\nZr Co P\n8 16 12\ndirect\n0.556505 0.556505 0.000000 Zr\n0.000000 0.443496 0.000000 Zr\n0.443496 0.000000 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.176930 0.176930 0.500000 Zr\n0.000000 0.823070 0.500000 Zr\n0.823070 0.000000 0.500000 Zr\n0.723047 0.723047 0.500000 Co\n0.178969 0.371853 0.000000 Co\n0.276953 0.000000 0.500000 Co\n0.000000 0.276953 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.873797 0.518411 0.500000 Co\n0.481590 0.355387 0.500000 Co\n0.644613 0.126203 0.500000 Co\n0.126203 0.644613 0.500000 Co\n0.518411 0.873797 0.500000 Co\n0.807115 0.628147 0.000000 Co\n0.821032 0.192885 0.000000 Co\n0.371853 0.178969 0.000000 Co\n0.192885 0.821032 0.000000 Co\n0.628147 0.807115 0.000000 Co\n0.355387 0.481590 0.500000 Co\n0.175604 0.000000 0.000000 P\n0.000000 0.175604 0.000000 P\n0.307787 0.826086 0.500000 P\n0.173914 0.481701 0.500000 P\n0.481701 0.173914 0.500000 P\n0.000000 0.653988 0.000000 P\n0.692213 0.518300 0.500000 P\n0.653988 0.000000 0.000000 P\n0.346012 0.346012 0.000000 P\n0.518300 0.692213 0.500000 P\n0.826086 0.307787 0.500000 P\n0.824396 0.824396 0.000000 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zr",
"Co",
"P"
],
"chemical_system": "Co-P-Zr",
"density": 7.245251894849802,
"density_atomic": 0.07683149160028721,
"volume": 468.55786930818124,
"volume_molar": 7.8381151199431995,
"formula_full": "Zr8 Co16 P12",
"formula_reduced": "Zr2Co4P3",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.923104344444446,
"spacegroup": 189
},
{
"id": "jvasp-59297",
"created_at": "2022-09-04T14:38:02.785879Z",
"updated_at": "2022-09-04T14:38:02.785896Z",
"structure_string": "Sr12 Si4 O20\n1.0\n6.985991 -0.000000 0.000000\n0.000000 6.985991 -0.000000\n-0.000000 -0.000000 10.861424\nSr Si O\n12 4 20\ndirect\n0.000000 0.500000 0.490978 Sr\n0.500000 0.000000 0.009022 Sr\n0.500000 0.000000 0.509022 Sr\n0.000000 0.500000 0.990978 Sr\n0.688633 0.688633 0.250000 Sr\n0.811366 0.188633 0.250000 Sr\n0.188633 0.811366 0.250000 Sr\n0.311367 0.311367 0.250000 Sr\n0.811366 0.811366 0.750000 Sr\n0.688633 0.311367 0.750000 Sr\n0.311367 0.688633 0.750000 Sr\n0.188633 0.188633 0.750000 Sr\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.902281 0.839861 0.407502 O\n0.597719 0.660139 0.592498 O\n0.160139 0.902281 0.592498 O\n0.339861 0.402281 0.907502 O\n0.839861 0.097719 0.592498 O\n0.902281 0.160139 0.907502 O\n0.097719 0.839861 0.907502 O\n0.339861 0.597719 0.407502 O\n0.097719 0.160139 0.407502 O\n0.500000 0.000000 0.781022 O\n0.160139 0.097719 0.092498 O\n0.660139 0.402281 0.407502 O\n0.597719 0.339861 0.092498 O\n0.402281 0.660139 0.092498 O\n0.000000 0.500000 0.218978 O\n0.500000 0.000000 0.281022 O\n0.402281 0.339861 0.592498 O\n0.000000 0.500000 0.718977 O\n0.839861 0.902281 0.092498 O\n0.660139 0.597719 0.907502 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Si",
"O"
],
"chemical_system": "O-Si-Sr",
"density": 4.648072271043378,
"density_atomic": 0.06791405929408026,
"volume": 530.0816999336387,
"volume_molar": 8.867296142501264,
"formula_full": "Sr12 Si4 O20",
"formula_reduced": "Sr3SiO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.417673892222222,
"spacegroup": 130
},
{
"id": "jvasp-103793",
"created_at": "2022-09-04T14:36:42.116052Z",
"updated_at": "2022-09-04T14:36:42.116075Z",
"structure_string": "H18 C16 N2\n1.0\n5.260260 -0.023842 -1.056874\n-1.461076 6.735197 -1.960450\n-0.355180 -0.035289 8.934371\nH C N\n18 16 2\ndirect\n0.582699 0.359713 0.261419 H\n0.727836 0.069615 0.118191 H\n0.314316 0.538746 0.644874 H\n0.314356 0.538729 0.144871 H\n0.452554 0.244772 0.001855 H\n0.452565 0.244803 0.501881 H\n0.820832 0.799957 0.263557 H\n0.820738 0.799961 0.763506 H\n0.374013 0.943779 0.789782 H\n0.727791 0.069638 0.618197 H\n0.641204 0.607781 0.005185 H\n0.641149 0.607745 0.505147 H\n0.180560 0.937683 0.597817 H\n0.180646 0.937685 0.097850 H\n0.071342 0.668132 0.279110 H\n0.071248 0.668137 0.779097 H\n0.582705 0.359752 0.761447 H\n0.374077 0.943807 0.289829 H\n0.856659 0.171488 0.734735 C\n0.856686 0.171473 0.234731 C\n0.774984 0.335103 0.813588 C\n0.774982 0.335079 0.313572 C\n0.973274 0.754315 0.708193 C\n0.973351 0.754320 0.208225 C\n0.100182 0.132623 0.802008 C\n0.100216 0.132628 0.302019 C\n0.260899 0.269659 0.448577 C\n0.934366 0.469811 0.464703 C\n0.260890 0.269642 0.948563 C\n0.184377 0.437944 0.028777 C\n0.184356 0.437952 0.528777 C\n0.174317 0.943905 0.721480 C\n0.174382 0.943917 0.221511 C\n0.934392 0.469822 0.964718 C\n0.839898 0.626248 0.042483 N\n0.839846 0.626229 0.542452 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.2633331729377975,
"density_atomic": 0.11492039487767408,
"volume": 313.2603228375595,
"volume_molar": 5.24027155180785,
"formula_full": "H18 C16 N2",
"formula_reduced": "H9C8N",
"formula_anonymous": "AB8C9",
"energy_above_hull": 5.345961847222222,
"spacegroup": 1
},
{
"id": "jvasp-104109",
"created_at": "2022-09-04T14:36:46.900095Z",
"updated_at": "2022-09-04T14:36:46.900120Z",
"structure_string": "H12 C20 N4\n1.0\n7.154170 0.000000 -0.000478\n0.000000 3.726108 0.000000\n0.000583 0.000000 12.143897\nH C N\n12 20 4\ndirect\n0.760943 0.171825 0.306340 H\n0.959368 0.536881 0.371852 H\n0.260930 0.671868 0.274367 H\n0.260929 0.328133 0.774367 H\n0.562494 0.536838 0.371849 H\n0.562494 0.463163 0.871849 H\n0.959368 0.463120 0.871852 H\n0.459381 0.036752 0.208858 H\n0.062498 0.963283 0.708865 H\n0.062498 0.036717 0.208865 H\n0.760943 0.828176 0.806340 H\n0.459381 0.963248 0.708859 H\n0.422939 0.299392 0.511382 C\n0.098926 0.299421 0.511386 C\n0.098926 0.700580 0.011386 C\n0.093365 0.468746 0.408302 C\n0.093365 0.531255 0.908303 C\n0.260929 0.549136 0.355839 C\n0.260929 0.450865 0.855839 C\n0.428497 0.468711 0.408298 C\n0.428497 0.531289 0.908298 C\n0.422939 0.700609 0.011382 C\n0.760942 0.951048 0.724888 C\n0.922942 0.799134 0.069353 C\n0.928503 0.031496 0.672429 C\n0.928503 0.968504 0.172429 C\n0.760942 0.048953 0.224888 C\n0.593375 0.031486 0.672428 C\n0.593376 0.968515 0.172428 C\n0.598928 0.200864 0.569353 C\n0.598928 0.799137 0.069353 C\n0.922942 0.200866 0.569353 C\n0.260934 0.782798 0.061735 N\n0.760933 0.716917 0.019005 N\n0.760933 0.283083 0.519005 N\n0.260934 0.217203 0.561735 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"C",
"N"
],
"chemical_system": "C-H-N",
"density": 1.5816146292116224,
"density_atomic": 0.1112063866885928,
"volume": 323.722414440184,
"volume_molar": 5.415283185905125,
"formula_full": "H12 C20 N4",
"formula_reduced": "H3C5N",
"formula_anonymous": "AB3C5",
"energy_above_hull": 5.663322583333334,
"spacegroup": 62
},
{
"id": "jvasp-22921",
"created_at": "2022-09-04T14:37:32.631052Z",
"updated_at": "2022-09-04T14:37:32.631083Z",
"structure_string": "Rb20 Si4 As12\n1.0\n5.652485 -0.000000 0.000000\n-0.000000 14.177842 0.000000\n0.000000 0.000000 15.477025\nRb Si As\n20 4 12\ndirect\n0.750001 0.943742 0.348229 Rb\n0.750001 0.431175 0.441611 Rb\n0.250000 0.568825 0.558389 Rb\n0.250000 0.068825 0.941611 Rb\n0.750001 0.386211 0.680956 Rb\n0.250000 0.613789 0.319044 Rb\n0.750001 0.886211 0.819044 Rb\n0.250000 0.113789 0.180956 Rb\n0.750001 0.147884 0.543719 Rb\n0.250000 0.852116 0.456281 Rb\n0.750001 0.931175 0.058389 Rb\n0.250000 0.352116 0.043719 Rb\n0.750001 0.716275 0.213636 Rb\n0.250000 0.283724 0.786364 Rb\n0.750001 0.216275 0.286364 Rb\n0.250000 0.783724 0.713636 Rb\n0.250000 0.556258 0.848229 Rb\n0.750001 0.647884 0.956280 Rb\n0.750001 0.443742 0.151771 Rb\n0.250000 0.056258 0.651770 Rb\n0.750001 0.239368 0.922957 Si\n0.250000 0.760632 0.077042 Si\n0.750001 0.739368 0.577042 Si\n0.250000 0.260632 0.422958 Si\n0.750001 0.135923 0.804941 As\n0.250000 0.815614 0.935813 As\n0.750001 0.184386 0.064186 As\n0.250000 0.315614 0.564186 As\n0.750001 0.684386 0.435814 As\n0.250000 0.598141 0.094768 As\n0.750001 0.401859 0.905232 As\n0.250000 0.098141 0.405232 As\n0.750001 0.901859 0.594768 As\n0.750001 0.635923 0.695059 As\n0.250000 0.364077 0.304941 As\n0.250000 0.864076 0.195059 As\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Si",
"As"
],
"chemical_system": "As-Rb-Si",
"density": 3.6425192008876253,
"density_atomic": 0.029024548049632178,
"volume": 1240.3293907777565,
"volume_molar": 20.7484393889686,
"formula_full": "Rb20 Si4 As12",
"formula_reduced": "Rb5SiAs3",
"formula_anonymous": "AB3C5",
"energy_above_hull": 0.6564359833333331,
"spacegroup": 62
},
{
"id": "jvasp-5728",
"created_at": "2022-09-04T14:37:08.537921Z",
"updated_at": "2022-09-04T14:37:08.537941Z",
"structure_string": "Ta6 Cl30\n1.0\n5.810136 -0.004171 0.040793\n0.084410 12.764522 0.352141\n-0.011946 -0.010482 12.769647\nTa Cl\n6 30\ndirect\n-0.000001 0.110889 0.889111 Ta\n0.484359 0.222310 0.444229 Ta\n0.515641 0.555771 0.777690 Ta\n-0.000000 0.889111 0.110889 Ta\n0.484359 0.444229 0.222310 Ta\n0.515641 0.777690 0.555771 Ta\n0.272159 0.802900 0.418301 Cl\n0.727841 0.581699 0.197100 Cl\n0.290339 0.614230 0.614230 Cl\n0.241288 0.469405 0.084693 Cl\n0.720552 0.133098 0.328631 Cl\n0.279448 0.671369 0.866902 Cl\n0.279448 0.866902 0.671369 Cl\n0.720552 0.328631 0.133098 Cl\n0.241287 0.084694 0.469405 Cl\n0.758712 0.530595 0.915306 Cl\n0.758713 0.915306 0.530595 Cl\n0.709661 0.385770 0.385770 Cl\n0.247630 0.337604 0.533598 Cl\n0.230983 0.004576 0.200104 Cl\n0.752369 0.466402 0.662396 Cl\n0.752370 0.662396 0.466402 Cl\n0.247630 0.533598 0.337604 Cl\n0.727841 0.197100 0.581699 Cl\n0.272159 0.418301 0.802900 Cl\n0.771177 0.052451 0.052451 Cl\n0.258405 0.280954 0.280954 Cl\n0.228823 0.947549 0.947549 Cl\n0.245028 0.136231 0.751252 Cl\n0.245029 0.751252 0.136231 Cl\n0.754972 0.863769 0.248748 Cl\n0.230983 0.200104 0.004576 Cl\n0.769017 0.995424 0.799896 Cl\n0.769017 0.799896 0.995424 Cl\n0.754971 0.248748 0.863769 Cl\n0.741595 0.719046 0.719046 Cl\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ta",
"Cl"
],
"chemical_system": "Cl-Ta",
"density": 3.7684005521911543,
"density_atomic": 0.03801176312789092,
"volume": 947.0752482298092,
"volume_molar": 15.842834597644032,
"formula_full": "Ta6 Cl30",
"formula_reduced": "TaCl5",
"formula_anonymous": "AB5",
"energy_above_hull": 1.1042415895833328,
"spacegroup": 12
},
{
"id": "jvasp-31597",
"created_at": "2022-09-04T14:37:15.149567Z",
"updated_at": "2022-09-04T14:37:15.149597Z",
"structure_string": "K6 Re3 H27\n1.0\n4.739406 -8.208892 0.000000\n4.739406 8.208892 -0.000000\n0.000000 -0.000000 5.495252\nK Re H\n6 3 27\ndirect\n0.592142 0.000000 0.000000 K\n0.407858 0.407858 0.000000 K\n0.000000 0.592142 0.000000 K\n0.262719 0.000000 0.500000 K\n0.737282 0.737282 0.500000 K\n0.000000 0.262719 0.500000 K\n0.000000 0.000000 0.000000 Re\n0.333333 0.666667 0.500000 Re\n0.666667 0.333333 0.500000 Re\n0.220040 0.530518 0.725455 H\n0.310478 0.779960 0.274544 H\n0.469482 0.689523 0.274544 H\n0.469482 0.689523 0.725455 H\n0.310478 0.779960 0.725455 H\n0.220040 0.530518 0.274544 H\n0.779960 0.310478 0.274544 H\n0.530518 0.220040 0.274544 H\n0.635342 0.141293 0.500000 H\n0.530518 0.220040 0.725455 H\n0.689523 0.469482 0.274544 H\n0.858708 0.494049 0.500000 H\n0.870751 0.000000 0.781468 H\n0.364659 0.505951 0.500000 H\n0.494049 0.858708 0.500000 H\n0.141293 0.635342 0.500000 H\n0.689523 0.469482 0.725455 H\n0.129250 0.129250 0.218532 H\n0.000000 0.870751 0.218532 H\n0.000000 0.870751 0.781468 H\n0.129250 0.129250 0.781468 H\n0.870751 0.000000 0.218532 H\n0.000000 0.178900 0.000000 H\n0.821101 0.821101 0.000000 H\n0.178900 0.000000 0.000000 H\n0.505951 0.364659 0.500000 H\n0.779960 0.310478 0.725455 H\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Re",
"H"
],
"chemical_system": "H-K-Re",
"density": 3.186119157129393,
"density_atomic": 0.08419308751151115,
"volume": 427.58854751677757,
"volume_molar": 7.152773390305509,
"formula_full": "K6 Re3 H27",
"formula_reduced": "K2ReH9",
"formula_anonymous": "AB2C9",
"energy_above_hull": 2.8472436666666665,
"spacegroup": 189
},
{
"id": "jvasp-21440",
"created_at": "2022-09-04T14:37:32.344630Z",
"updated_at": "2022-09-04T14:37:32.344661Z",
"structure_string": "Na4 Zr2 Si8 O22\n1.0\n7.487252 -0.021516 1.008284\n0.553374 7.466805 1.008284\n0.005744 0.005319 8.624547\nNa Zr Si O\n4 2 8 22\ndirect\n0.073526 0.926474 0.250000 Na\n0.926472 0.073527 0.750000 Na\n0.391318 0.608682 0.250000 Na\n0.608681 0.391318 0.750000 Na\n0.500000 -0.000000 -0.000000 Zr\n-0.000001 0.500000 0.500000 Zr\n0.804122 0.663526 0.139472 Si\n0.336473 0.195878 0.360527 Si\n0.733598 0.166400 0.429087 Si\n0.166400 0.733599 0.929087 Si\n0.266401 0.833600 0.570913 Si\n0.195877 0.336474 0.860527 Si\n0.833599 0.266401 0.070913 Si\n0.663525 0.804123 0.639473 Si\n0.755696 0.956361 0.504521 O\n0.245713 0.526090 0.917934 O\n0.473910 0.754286 0.582066 O\n0.043639 0.244303 0.995479 O\n0.204728 0.376194 0.351666 O\n0.840049 0.159951 0.250000 O\n0.623805 0.795272 0.148334 O\n0.795271 0.623806 0.648334 O\n0.376194 0.204728 0.851666 O\n0.108830 0.376343 0.697003 O\n0.623656 0.891170 0.802996 O\n0.891169 0.623657 0.302996 O\n0.244303 0.043639 0.495479 O\n0.376343 0.108830 0.197003 O\n0.715901 0.172887 0.965508 O\n0.172887 0.715903 0.465507 O\n0.284097 0.827113 0.034492 O\n0.754286 0.473910 0.082066 O\n0.526089 0.245714 0.417934 O\n0.159950 0.840050 0.750000 O\n0.827112 0.284098 0.534492 O\n0.956360 0.755697 0.004520 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Zr",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Zr",
"density": 2.930926395454771,
"density_atomic": 0.07466017675755002,
"volume": 482.1847678837634,
"volume_molar": 8.066068179233197,
"formula_full": "Na4 Zr2 Si8 O22",
"formula_reduced": "Na2ZrSi4O11",
"formula_anonymous": "AB2C4D11",
"energy_above_hull": 2.766161411111111,
"spacegroup": 15
},
{
"id": "jvasp-25583",
"created_at": "2022-09-04T14:38:18.649498Z",
"updated_at": "2022-09-04T14:38:18.649519Z",
"structure_string": "Rb4 Na4 Si8 O20\n1.0\n0.000000 4.910690 -0.001867\n13.708933 0.000000 0.000000\n0.000000 -0.134109 -7.706477\nRb Na Si O\n4 4 8 20\ndirect\n0.278308 0.802795 0.217104 Rb\n0.278308 0.697205 0.717104 Rb\n0.721692 0.302795 0.282896 Rb\n0.721692 0.197205 0.782896 Rb\n0.227620 0.092627 0.033032 Na\n0.227620 0.407373 0.533033 Na\n0.772380 0.907373 0.966968 Na\n0.772380 0.592627 0.466968 Na\n0.796466 0.868990 0.518705 Si\n0.301187 0.954016 0.714395 Si\n0.698813 0.454016 0.785606 Si\n0.203534 0.368990 0.981296 Si\n0.203534 0.131010 0.481296 Si\n0.796466 0.631010 0.018704 Si\n0.301187 0.545983 0.214395 Si\n0.698813 0.045984 0.285606 Si\n0.251936 0.071799 0.669927 O\n0.244292 0.931317 0.912978 O\n0.729305 0.756690 0.499334 O\n0.755708 0.431317 0.587023 O\n0.270695 0.256690 0.000667 O\n0.122084 0.611570 0.072072 O\n0.251936 0.428201 0.169927 O\n0.375419 0.429820 0.831432 O\n0.122084 0.888430 0.572072 O\n0.755708 0.068683 0.087023 O\n0.748064 0.928201 0.330073 O\n0.748064 0.571798 0.830073 O\n0.375420 0.070180 0.331431 O\n0.244292 0.568683 0.412977 O\n0.877916 0.111570 0.427929 O\n0.624580 0.570180 0.168569 O\n0.877916 0.388430 0.927929 O\n0.624580 0.929820 0.668569 O\n0.729305 0.743309 -0.000666 O\n0.270695 0.243310 0.500667 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Rb-Si",
"density": 3.131886431381304,
"density_atomic": 0.06939010871401546,
"volume": 518.8059316691731,
"volume_molar": 8.678673187874173,
"formula_full": "Rb4 Na4 Si8 O20",
"formula_reduced": "RbNaSi2O5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.8942870777777776,
"spacegroup": 14
},
{
"id": "jvasp-25845",
"created_at": "2022-09-04T14:38:29.774602Z",
"updated_at": "2022-09-04T14:38:29.774628Z",
"structure_string": "Ba8 Al4 In4 O20\n1.0\n2.952951 -5.114660 -0.000000\n2.952951 5.114660 0.000000\n-0.000000 -0.000000 19.942388\nBa Al In O\n8 4 4 20\ndirect\n0.333333 0.666667 0.893665 Ba\n0.666667 0.333333 0.106335 Ba\n0.666667 0.333333 0.393665 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.250000 Ba\n0.333333 0.666667 0.606335 Ba\n0.666667 0.333333 0.750000 Ba\n0.000000 0.000000 0.836841 Al\n0.000000 0.000000 0.163159 Al\n0.000000 0.000000 0.663159 Al\n0.000000 0.000000 0.336841 Al\n0.333333 0.666667 0.433377 In\n0.666667 0.333333 0.933377 In\n0.666667 0.333333 0.566624 In\n0.333333 0.666667 0.066624 In\n0.836554 0.163446 0.865943 O\n0.500000 -0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n0.326893 0.163446 0.634057 O\n0.163446 0.836554 0.134057 O\n0.500000 0.500000 0.500000 O\n0.163446 0.326893 0.365943 O\n0.500000 0.500000 0.000000 O\n0.673107 0.836554 0.365943 O\n0.500000 -0.000000 0.500000 O\n0.163446 0.326893 0.134057 O\n0.836554 0.673107 0.865943 O\n0.836554 0.163446 0.634057 O\n0.673107 0.836554 0.134057 O\n0.163446 0.836554 0.365943 O\n0.000000 0.000000 0.250000 O\n-0.000000 0.500000 0.500000 O\n0.836554 0.673107 0.634057 O\n0.000000 0.000000 0.750000 O\n0.326893 0.163446 0.865943 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Al",
"In",
"O"
],
"chemical_system": "Al-Ba-In-O",
"density": 5.474001450007898,
"density_atomic": 0.059761616174436274,
"volume": 602.3933471765681,
"volume_molar": 10.076937582180118,
"formula_full": "Ba8 Al4 In4 O20",
"formula_reduced": "Ba2AlInO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.374778023333333,
"spacegroup": 194
},
{
"id": "jvasp-22906",
"created_at": "2022-09-04T14:38:18.721254Z",
"updated_at": "2022-09-04T14:38:18.721264Z",
"structure_string": "K2 Sm2 P8 O24\n1.0\n7.174526 0.016914 -1.394145\n-3.435952 6.298281 -1.394145\n0.003951 0.006675 10.582167\nK Sm P O\n2 2 8 24\ndirect\n0.681024 0.318976 0.750001 K\n0.318976 0.681024 0.250001 K\n0.380647 0.619354 0.750001 Sm\n0.619354 0.380646 0.250000 Sm\n0.804659 0.763100 0.064384 P\n0.763101 0.804659 0.564384 P\n0.195341 0.236900 0.935617 P\n0.866741 0.214486 0.501549 P\n0.133260 0.785514 0.498452 P\n0.214486 0.866740 0.001549 P\n0.236899 0.195341 0.435617 P\n0.785514 0.133259 -0.001548 P\n0.324767 0.804260 0.594252 O\n0.416857 0.007547 0.114822 O\n0.992453 0.583143 0.385179 O\n0.583143 0.992453 0.885179 O\n0.007548 0.416857 0.614822 O\n0.195741 0.675234 0.905750 O\n0.141512 -0.008266 0.912547 O\n0.339635 0.363991 0.076835 O\n0.008267 0.858488 0.587454 O\n0.858488 0.008266 0.087454 O\n-0.008267 0.141512 0.412547 O\n0.965234 0.219009 0.923981 O\n0.780991 0.034766 0.576021 O\n0.034767 0.780991 0.076021 O\n0.675234 0.195740 0.405749 O\n0.219009 0.965234 0.423981 O\n0.702627 0.745702 0.683074 O\n0.745703 0.702626 0.183073 O\n0.297373 0.254298 0.316928 O\n0.363992 0.339635 0.576835 O\n0.660366 0.636009 0.923166 O\n0.636009 0.660365 0.423166 O\n0.254298 0.297374 0.816928 O\n0.804260 0.324766 0.094252 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Sm",
"P",
"O"
],
"chemical_system": "K-O-P-Sm",
"density": 3.5042822034820182,
"density_atomic": 0.07516809103878662,
"volume": 478.92662301912196,
"volume_molar": 8.011565382035023,
"formula_full": "K2 Sm2 P8 O24",
"formula_reduced": "KSm(PO3)4",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 2.751162270833333,
"spacegroup": 15
},
{
"id": "jvasp-22945",
"created_at": "2022-09-04T14:38:29.707472Z",
"updated_at": "2022-09-04T14:38:29.707491Z",
"structure_string": "Ho4 Pt4 F28\n1.0\n0.000000 8.762197 0.014637\n5.412551 0.000000 0.000000\n0.000000 -5.483954 -10.594268\nHo Pt F\n4 4 28\ndirect\n0.813459 0.762626 0.236519 Ho\n0.186541 0.262626 0.263481 Ho\n0.186541 0.237373 0.763481 Ho\n0.813460 0.737373 0.736519 Ho\n0.271030 0.758992 0.041895 Pt\n0.728970 0.258992 0.458105 Pt\n0.728971 0.241008 0.958105 Pt\n0.271030 0.741008 0.541895 Pt\n0.019404 0.751484 0.450057 F\n0.716907 0.954959 0.365085 F\n0.283093 0.454959 0.134915 F\n0.283094 0.045041 0.634915 F\n0.716907 0.545041 0.865085 F\n0.745400 0.440216 0.321788 F\n0.254600 0.559784 0.678212 F\n0.254600 0.940215 0.178211 F\n0.980596 0.251484 0.049942 F\n0.965145 0.401108 0.769222 F\n0.034856 0.901107 0.730778 F\n0.745401 0.059784 0.821788 F\n0.980596 0.248516 0.549942 F\n0.477954 0.286560 0.362551 F\n0.522046 0.713440 0.637449 F\n0.477954 0.213440 0.862551 F\n0.034856 0.598892 0.230777 F\n0.522046 0.786560 0.137449 F\n0.266933 0.072592 0.957527 F\n0.733068 0.572592 0.542473 F\n0.733068 0.927407 0.042473 F\n0.266932 0.427408 0.457527 F\n0.704237 0.070609 0.589212 F\n0.295764 0.570609 0.910788 F\n0.295764 0.929391 0.410788 F\n0.704236 0.429391 0.089212 F\n0.019405 0.748516 0.950058 F\n0.965145 0.098892 0.269222 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ho",
"Pt",
"F"
],
"chemical_system": "F-Ho-Pt",
"density": 6.523016850739369,
"density_atomic": 0.07171206440918951,
"volume": 502.0075812430076,
"volume_molar": 8.397667546757022,
"formula_full": "Ho4 Pt4 F28",
"formula_reduced": "HoPtF7",
"formula_anonymous": "ABC7",
"energy_above_hull": 0.0917854382407407,
"spacegroup": 14
}
]
}