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=4583",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4581",
"results": [
{
"id": "jvasp-14158",
"created_at": "2022-09-04T14:36:55.641040Z",
"updated_at": "2022-09-04T14:36:55.641054Z",
"structure_string": "B4 N4 F32\n1.0\n9.802626 0.000000 0.000000\n0.000000 9.802626 0.000000\n0.000000 0.000000 5.044577\nB N F\n4 4 32\ndirect\n0.241920 0.258080 0.596809 B\n0.741920 0.241920 0.403191 B\n0.258080 0.758080 0.403191 B\n0.758080 0.741920 0.596809 B\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.960184 N\n0.500000 0.000000 0.039817 N\n0.608658 0.275820 0.315743 F\n0.391342 0.724181 0.315743 F\n0.724181 0.608658 0.684258 F\n0.775820 0.108658 0.315743 F\n0.224180 0.891343 0.315743 F\n0.891343 0.775820 0.684258 F\n0.255713 0.755713 0.684465 F\n0.244287 0.255713 0.315535 F\n0.744288 0.244287 0.684465 F\n0.275820 0.391342 0.684258 F\n0.755713 0.744288 0.315535 F\n0.336851 0.163149 0.697465 F\n0.836851 0.336851 0.302535 F\n0.108658 0.224180 0.684258 F\n0.921219 0.421219 0.806554 F\n0.920597 0.579403 0.113053 F\n0.421219 0.078781 0.193447 F\n0.078781 0.578782 0.806554 F\n0.163149 0.663149 0.302535 F\n0.420597 0.920597 0.886947 F\n0.579403 0.079403 0.886947 F\n0.079403 0.420597 0.113053 F\n0.597776 0.553581 0.154001 F\n0.402224 0.446419 0.154001 F\n0.553581 0.402224 0.846000 F\n0.446419 0.597776 0.846000 F\n0.053581 0.097776 0.154001 F\n0.902224 0.053581 0.846000 F\n0.097776 0.946420 0.846000 F\n0.946420 0.902224 0.154001 F\n0.578782 0.921219 0.193447 F\n0.663149 0.836851 0.697465 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"B",
"N",
"F"
],
"chemical_system": "B-F-N",
"density": 2.4226675740425296,
"density_atomic": 0.0825183184297763,
"volume": 484.74085222713666,
"volume_molar": 7.2979441105854415,
"formula_full": "B4 N4 F32",
"formula_reduced": "BNF8",
"formula_anonymous": "ABC8",
"energy_above_hull": 0.8700498093333334,
"spacegroup": 113
},
{
"id": "jvasp-104124",
"created_at": "2022-09-04T14:36:56.951651Z",
"updated_at": "2022-09-04T14:36:56.951683Z",
"structure_string": "H12 C22 S4 O2\n1.0\n3.787960 -0.041016 0.166418\n1.306102 9.841787 4.835639\n-0.100497 0.114242 11.798873\nH C S O\n12 22 4 2\ndirect\n0.415859 0.821585 0.983890 H\n0.329174 0.578083 0.113932 H\n0.396601 0.822686 0.165556 H\n0.896605 0.822685 0.665556 H\n0.314551 0.580996 0.293078 H\n0.814557 0.580996 0.793078 H\n0.829166 0.578083 0.613933 H\n0.956668 0.413501 0.229735 H\n0.295840 0.164349 0.816214 H\n0.795846 0.164348 0.316215 H\n0.915854 0.821586 0.483890 H\n0.456657 0.413503 0.729735 H\n0.165742 0.834845 0.817910 C\n0.731811 0.631495 0.516150 C\n0.231818 0.631494 0.016150 C\n0.781464 0.766834 0.444621 C\n0.281469 0.766833 0.944621 C\n0.280419 0.053082 0.637289 C\n0.780418 0.053081 0.137289 C\n0.568749 0.560722 0.462553 C\n0.068755 0.560722 0.962553 C\n0.665738 0.834846 0.317910 C\n0.460031 0.631266 0.334386 C\n0.345476 0.184123 0.624248 C\n0.502872 0.768008 0.261661 C\n0.002877 0.768008 0.761661 C\n0.845478 0.184123 0.124248 C\n0.495222 0.421615 0.541201 C\n0.995228 0.421615 0.041201 C\n0.441633 0.360995 0.671161 C\n0.941641 0.360994 0.171161 C\n0.353854 0.227783 0.717971 C\n0.853859 0.227782 0.217971 C\n0.960036 0.631264 0.834386 C\n0.943693 0.310422 0.977490 S\n0.443692 0.310422 0.477490 S\n0.807438 0.009996 0.019646 S\n0.307440 0.009996 0.519647 S\n0.207337 0.972773 0.761271 O\n0.707334 0.972773 0.261270 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S",
"density": 1.652873279543247,
"density_atomic": 0.09119629315202092,
"volume": 438.6143188223829,
"volume_molar": 6.603492918249769,
"formula_full": "H12 C22 S4 O2",
"formula_reduced": "H6C11S2O",
"formula_anonymous": "AB2C6D11",
"energy_above_hull": 5.5636616750000005,
"spacegroup": 1
},
{
"id": "jvasp-29452",
"created_at": "2022-09-04T14:37:02.879129Z",
"updated_at": "2022-09-04T14:37:02.879153Z",
"structure_string": "Cu4 S16 Br4 N16\n1.0\n6.921146 -0.019023 0.000000\n-2.490589 8.800026 0.000000\n0.000000 0.000000 11.751153\nCu S Br N\n4 16 4 16\ndirect\n0.136738 0.421791 0.168116 Cu\n0.863263 0.578209 0.831884 Cu\n0.363262 0.578209 0.668116 Cu\n0.636738 0.421792 0.331884 Cu\n0.974790 0.698051 0.082212 S\n0.889094 0.767120 0.386516 S\n0.304306 0.004570 0.620825 S\n0.260650 0.144311 0.416448 S\n0.195694 0.995431 0.120825 S\n0.025211 0.301950 0.917788 S\n0.474789 0.698051 0.417788 S\n0.804306 0.004570 0.879174 S\n0.610907 0.232881 0.886516 S\n0.695695 0.995431 0.379175 S\n0.110907 0.232881 0.613483 S\n0.525211 0.301950 0.582212 S\n0.739351 0.855690 0.583551 S\n0.389093 0.767120 0.113483 S\n0.760651 0.144311 0.083551 S\n0.239350 0.855690 0.916448 S\n0.975688 0.389541 0.352966 Br\n0.475688 0.389541 0.147034 Br\n0.024313 0.610460 0.647034 Br\n0.524313 0.610460 0.852966 Br\n0.367421 0.922432 0.171553 N\n0.132580 0.077568 0.671553 N\n0.230537 0.008163 0.983734 N\n0.025491 0.727914 0.945181 N\n0.166265 0.642867 0.130624 N\n0.974510 0.272087 0.054819 N\n0.666266 0.642867 0.369376 N\n0.269464 0.991838 0.483734 N\n0.867421 0.922433 0.328446 N\n0.333735 0.357133 0.630624 N\n0.730537 0.008163 0.516266 N\n0.525491 0.727914 0.554819 N\n0.769464 0.991838 0.016266 N\n0.474509 0.272087 0.445181 N\n0.833735 0.357134 0.869376 N\n0.632580 0.077568 0.828446 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cu",
"S",
"Br",
"N"
],
"chemical_system": "Br-Cu-N-S",
"density": 3.043896046030329,
"density_atomic": 0.05593137680705007,
"volume": 715.1620840300512,
"volume_molar": 10.767016840609791,
"formula_full": "Cu4 S16 Br4 N16",
"formula_reduced": "CuS4BrN4",
"formula_anonymous": "ABC4D4",
"energy_above_hull": 3.3513537555,
"spacegroup": 14
},
{
"id": "jvasp-33317",
"created_at": "2022-09-04T14:36:48.720818Z",
"updated_at": "2022-09-04T14:36:48.720839Z",
"structure_string": "B4 H16 O8 F12\n1.0\n5.450083 0.000000 0.046970\n0.000000 7.260109 0.000000\n0.116340 0.000000 8.595550\nB H O F\n4 16 8 12\ndirect\n0.263625 0.305807 0.918625 B\n0.736375 0.805807 0.581375 B\n0.736375 0.694193 0.081375 B\n0.263625 0.194193 0.418625 B\n0.168277 0.936673 0.840873 H\n0.168277 0.563327 0.340873 H\n0.831722 0.063327 0.159127 H\n0.910783 0.225683 0.657817 H\n0.089217 0.725683 0.842183 H\n0.089217 0.774318 0.342183 H\n0.910783 0.274317 0.157817 H\n0.831722 0.436673 0.659127 H\n0.374845 0.739290 0.181773 H\n0.374845 0.760710 0.681773 H\n0.625154 0.260710 0.818227 H\n0.615562 0.282483 0.515193 H\n0.384437 0.782483 0.984807 H\n0.384437 0.717517 0.484807 H\n0.615562 0.217517 0.015193 H\n0.625154 0.239290 0.318228 H\n0.767502 0.308721 0.664468 O\n0.232498 0.808721 0.835532 O\n0.767502 0.191279 0.164468 O\n0.232498 0.691280 0.335532 O\n0.481991 0.772505 0.085691 O\n0.481991 0.727495 0.585691 O\n0.518008 0.227495 0.914309 O\n0.518008 0.272505 0.414309 O\n0.906348 0.841186 0.102809 F\n0.244663 0.431831 0.797070 F\n0.755337 0.931831 0.702930 F\n0.755337 0.568169 0.202930 F\n0.244663 0.068169 0.297070 F\n0.216433 0.385997 0.065163 F\n0.783567 0.885997 0.434837 F\n0.783567 0.614003 0.934837 F\n0.216433 0.114003 0.565163 F\n0.093651 0.158814 0.897191 F\n0.906348 0.658815 0.602809 F\n0.093651 0.341186 0.397191 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"B",
"H",
"O",
"F"
],
"chemical_system": "B-F-H-O",
"density": 2.0281075938135937,
"density_atomic": 0.1176225864656628,
"volume": 340.070739829183,
"volume_molar": 5.119884659021696,
"formula_full": "B4 H16 O8 F12",
"formula_reduced": "BH4O2F3",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 2.110804043083334,
"spacegroup": 14
},
{
"id": "jvasp-20325",
"created_at": "2022-09-04T14:38:33.306323Z",
"updated_at": "2022-09-04T14:38:33.306364Z",
"structure_string": "Er16 O24\n1.0\n8.580980 0.000000 -3.033835\n-4.290491 7.431347 -3.033835\n-0.000000 -0.000000 9.101505\nEr O\n16 24\ndirect\n0.000000 0.000000 0.000000 Er\n0.250000 0.032703 0.782703 Er\n0.717297 0.750000 0.467298 Er\n0.467297 0.717297 0.750000 Er\n0.782703 0.250000 0.032704 Er\n0.032703 0.782703 0.250000 Er\n0.750000 0.967297 0.217298 Er\n0.750000 0.467297 0.717297 Er\n0.532703 0.282703 0.250000 Er\n0.217297 0.750000 0.967297 Er\n0.967297 0.217297 0.750000 Er\n0.250000 0.532703 0.282703 Er\n0.500000 0.500000 0.000001 Er\n0.500000 -0.000000 0.500000 Er\n0.282703 0.250000 0.532703 Er\n0.000000 0.500000 0.500000 Er\n0.956553 0.728908 0.968296 O\n0.543447 0.511742 0.772356 O\n0.260613 0.988258 0.531705 O\n0.727645 0.239388 0.771092 O\n0.011742 0.468296 0.739388 O\n0.968296 0.956553 0.728909 O\n0.228908 0.272355 0.760612 O\n0.271092 0.031704 0.043447 O\n0.227645 0.456553 0.488258 O\n0.456553 0.488258 0.227645 O\n0.739388 0.011742 0.468296 O\n0.272356 0.760613 0.228909 O\n0.043447 0.271092 0.031704 O\n0.239388 0.771092 0.727645 O\n0.468296 0.739388 0.011743 O\n0.031704 0.043447 0.271092 O\n0.488258 0.227645 0.456553 O\n0.988258 0.531704 0.260613 O\n0.771092 0.727645 0.239388 O\n0.728908 0.968296 0.956553 O\n0.772355 0.543447 0.511743 O\n0.511742 0.772356 0.543448 O\n0.760612 0.228908 0.272356 O\n0.531704 0.260612 0.988258 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Er",
"O"
],
"chemical_system": "Er-O",
"density": 8.755304897379045,
"density_atomic": 0.06891953661956648,
"volume": 580.386955019716,
"volume_molar": 8.737929845991294,
"formula_full": "Er16 O24",
"formula_reduced": "Er2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.3434860999999998,
"spacegroup": 206
},
{
"id": "jvasp-112247",
"created_at": "2022-09-04T14:38:46.094895Z",
"updated_at": "2022-09-04T14:38:46.094923Z",
"structure_string": "H16 C16 O8\n1.0\n5.220420 0.000000 0.000000\n0.000000 6.694322 0.000000\n0.000000 0.000000 10.549698\nH C O\n16 16 8\ndirect\n0.467862 0.526225 0.021530 H\n0.088713 0.147654 0.179135 H\n0.411287 0.852346 0.679135 H\n0.911287 0.647654 0.320865 H\n0.588713 0.352346 0.820865 H\n0.564051 0.041125 0.769915 H\n0.064051 0.458875 0.230086 H\n0.435949 0.541125 0.730086 H\n0.935949 0.958875 0.269915 H\n0.688414 0.217373 0.567999 H\n0.188414 0.282627 0.432002 H\n0.311586 0.717373 0.932002 H\n0.967862 0.973775 0.978470 H\n0.532138 0.026225 0.478470 H\n0.032138 0.473775 0.521531 H\n0.811586 0.782627 0.067999 H\n0.157015 0.444221 0.440023 C\n0.918254 0.052520 0.185410 C\n0.581746 0.947480 0.685410 C\n0.081746 0.552520 0.314590 C\n0.418254 0.447480 0.814590 C\n0.842985 0.944221 0.059977 C\n0.657015 0.055779 0.559977 C\n0.342985 0.555779 0.940023 C\n0.665532 0.168542 0.183285 C\n0.906902 0.936317 0.554810 C\n0.406902 0.563682 0.445190 C\n0.093098 0.436317 0.945190 C\n0.834468 0.831457 0.683285 C\n0.334468 0.668542 0.316715 C\n0.165532 0.331458 0.816716 C\n0.593098 0.063683 0.054810 C\n0.085505 0.923102 0.481510 O\n0.056823 0.213785 0.747872 O\n0.443177 0.786215 0.247872 O\n0.943177 0.713784 0.752128 O\n0.556823 0.286215 0.252128 O\n0.914495 0.423102 0.018490 O\n0.585505 0.576897 0.518490 O\n0.414495 0.076897 0.981510 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.5146609279406533,
"density_atomic": 0.10849454946112573,
"volume": 368.6821153567005,
"volume_molar": 5.550638985931521,
"formula_full": "H16 C16 O8",
"formula_reduced": "H2C2O",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.1299627,
"spacegroup": 19
},
{
"id": "jvasp-20116",
"created_at": "2022-09-04T14:38:40.003365Z",
"updated_at": "2022-09-04T14:38:40.003392Z",
"structure_string": "Tb16 O24\n1.0\n8.747893 0.000000 -3.092847\n-4.373947 7.575898 -3.092847\n-0.000000 -0.000000 9.278542\nTb O\n16 24\ndirect\n0.499982 0.499983 0.499982 Tb\n0.750000 0.782007 0.032006 Tb\n0.467993 0.250000 0.717993 Tb\n0.717993 0.467994 0.250000 Tb\n0.032006 0.750000 0.782006 Tb\n0.782006 0.032007 0.749999 Tb\n0.750000 0.282018 0.532018 Tb\n0.250000 0.717994 0.467993 Tb\n0.217982 0.967982 0.250000 Tb\n0.532018 0.750000 0.282018 Tb\n0.282018 0.532018 0.750000 Tb\n0.250000 0.217982 0.967981 Tb\n0.000017 0.500000 -0.000000 Tb\n0.500000 -0.000000 0.000017 Tb\n0.967981 0.250000 0.217981 Tb\n0.000000 0.000017 0.500000 Tb\n0.270550 0.739948 0.227988 O\n0.229449 0.457438 0.469397 O\n0.011960 0.042563 0.272012 O\n0.030603 0.488041 0.760052 O\n0.729469 0.260065 0.772031 O\n0.227988 0.270551 0.739947 O\n0.988033 0.957437 0.727967 O\n0.511967 0.239935 0.969404 O\n0.542563 0.530595 0.770530 O\n0.530595 0.770531 0.542563 O\n0.772031 0.729470 0.260064 O\n0.957436 0.727968 0.988032 O\n0.969404 0.511967 0.239934 O\n0.488040 0.760053 0.030603 O\n0.260065 0.772032 0.729469 O\n0.239935 0.969405 0.511966 O\n0.770530 0.542563 0.530595 O\n0.042563 0.272012 0.011960 O\n0.760052 0.030603 0.488040 O\n0.739947 0.227988 0.270550 O\n0.469397 0.229449 0.457437 O\n0.457437 0.469397 0.229449 O\n0.727968 0.988034 0.957436 O\n0.272012 0.011960 0.042562 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Tb",
"O"
],
"chemical_system": "O-Tb",
"density": 7.903573910391188,
"density_atomic": 0.06504930671089576,
"volume": 614.918160123911,
"volume_molar": 9.257809290366028,
"formula_full": "Tb16 O24",
"formula_reduced": "Tb2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.38802346,
"spacegroup": 206
},
{
"id": "jvasp-112251",
"created_at": "2022-09-04T14:38:47.479913Z",
"updated_at": "2022-09-04T14:38:47.479939Z",
"structure_string": "H16 C18 O6\n1.0\n4.559566 -0.062720 0.201328\n1.373165 8.239663 0.318597\n-0.221742 0.152841 9.460873\nH C O\n16 18 6\ndirect\n0.739910 0.145065 0.911368 H\n0.629007 0.261131 0.477345 H\n0.370995 0.738869 0.522655 H\n-0.014397 0.309398 0.524224 H\n0.933026 0.238379 0.350770 H\n0.066976 0.761621 0.649230 H\n0.699393 0.955873 0.141153 H\n0.300609 0.044126 0.858847 H\n0.014399 0.690602 0.475776 H\n0.215363 0.001466 0.681868 H\n0.403093 0.006444 0.266710 H\n0.596909 0.993557 0.733290 H\n0.443670 0.274843 0.257556 H\n0.556333 0.725156 0.742444 H\n0.260093 0.854935 0.088632 H\n0.784638 -0.001467 0.318132 H\n0.847361 0.384231 0.933427 C\n0.828468 0.309842 0.438236 C\n0.171534 0.690157 0.561765 C\n0.632303 0.944732 0.253302 C\n0.367700 0.055267 0.746698 C\n0.948642 0.670337 0.948998 C\n0.051360 0.329662 0.051002 C\n0.152641 0.615768 0.066573 C\n0.203461 0.452066 0.114684 C\n0.501598 0.679363 0.236909 C\n0.404437 0.402624 0.223985 C\n0.595565 0.597376 0.776015 C\n0.553599 0.513561 0.285915 C\n0.446403 0.486438 0.714085 C\n0.498405 0.320637 0.763092 C\n0.302246 0.728818 0.128570 C\n0.697757 0.271181 0.871430 C\n0.796541 0.547933 0.885316 C\n0.247022 0.522925 0.609331 O\n0.092185 0.185341 0.096174 O\n0.907818 0.814658 0.903826 O\n0.340016 0.222180 0.697410 O\n0.659987 0.777820 0.302590 O\n0.752981 0.477075 0.390669 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.5294946893013155,
"density_atomic": 0.11221909613466408,
"volume": 356.4455727927053,
"volume_molar": 5.3664135315912445,
"formula_full": "H16 C18 O6",
"formula_reduced": "H8(C3O)3",
"formula_anonymous": "A3B8C9",
"energy_above_hull": 5.178639525,
"spacegroup": 2
},
{
"id": "jvasp-30791",
"created_at": "2022-09-04T14:38:40.415401Z",
"updated_at": "2022-09-04T14:38:40.415430Z",
"structure_string": "Mo12 O28\n1.0\n5.728480 0.000000 0.000000\n0.000000 11.443855 0.000000\n0.000000 0.000000 7.582662\nMo O\n12 28\ndirect\n0.249964 0.011681 0.249998 Mo\n0.750036 0.988319 0.750002 Mo\n0.250036 0.011681 0.749998 Mo\n0.249964 0.488319 0.249998 Mo\n0.250033 0.750000 0.750004 Mo\n0.750033 0.250000 0.749996 Mo\n0.749964 0.511681 0.250002 Mo\n0.249967 0.750000 0.250004 Mo\n0.250036 0.488319 0.749998 Mo\n0.750036 0.511681 0.750002 Mo\n0.749964 0.988319 0.250002 Mo\n0.749967 0.250000 0.249996 Mo\n0.750069 0.250000 0.499993 O\n0.003743 0.627699 0.750034 O\n0.249931 0.750000 0.500006 O\n0.749931 0.250000 0.999993 O\n0.250069 0.750000 0.000007 O\n0.249969 0.492899 0.499997 O\n0.750031 0.507101 0.500003 O\n0.749969 0.992898 0.000003 O\n0.249969 0.007101 0.499997 O\n0.749969 0.507101 0.000003 O\n0.503743 0.372301 0.749965 O\n0.250031 0.492899 -0.000003 O\n0.996257 0.127699 0.249966 O\n0.496329 0.627701 0.749972 O\n0.996257 0.372301 0.249966 O\n0.496257 0.627699 0.250034 O\n0.003743 0.872301 0.750034 O\n0.503743 0.127699 0.749965 O\n0.250031 0.007101 -0.000003 O\n0.996329 0.372299 0.750028 O\n0.503671 0.127701 0.250028 O\n0.003671 0.872298 0.249972 O\n0.503671 0.372299 0.250028 O\n0.003671 0.627701 0.249972 O\n0.496329 0.872298 0.749972 O\n0.996329 0.127701 0.750028 O\n0.496257 0.872301 0.250034 O\n0.750031 0.992898 0.500003 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 5.342390092237334,
"density_atomic": 0.0804686186523914,
"volume": 497.0881900283654,
"volume_molar": 7.483837626211111,
"formula_full": "Mo12 O28",
"formula_reduced": "Mo3O7",
"formula_anonymous": "A3B7",
"energy_above_hull": 3.968351219999999,
"spacegroup": 65
},
{
"id": "jvasp-97846",
"created_at": "2022-09-04T14:36:04.651692Z",
"updated_at": "2022-09-04T14:36:04.651734Z",
"structure_string": "Ca2 Cr4 Cu6 Sb4 O24\n1.0\n7.505579 -0.000000 -0.000000\n0.000000 7.505579 -0.000000\n0.000000 -0.000000 7.505579\nCa Cr Cu Sb O\n2 4 6 4 24\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.750000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.250000 0.250000 0.750000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.948394 0.253278 0.073044 O\n0.948394 0.246722 0.426956 O\n0.073044 0.551606 0.246722 O\n0.551606 0.246722 0.073044 O\n0.753278 0.926956 0.448394 O\n0.551606 0.253278 0.426956 O\n0.753278 0.573044 0.051606 O\n0.746722 0.926956 0.051606 O\n0.573044 0.051606 0.753278 O\n0.051606 0.746722 0.926956 O\n0.051606 0.753278 0.573044 O\n0.926956 0.448394 0.753278 O\n0.448394 0.753278 0.926956 O\n0.426956 0.551606 0.253278 O\n0.926956 0.051606 0.746722 O\n0.448394 0.746722 0.573044 O\n0.746722 0.573044 0.448394 O\n0.246722 0.073044 0.551606 O\n0.246722 0.426956 0.948394 O\n0.253278 0.073044 0.948394 O\n0.426956 0.948394 0.246722 O\n0.253278 0.426956 0.551606 O\n0.573044 0.448394 0.746722 O\n0.073044 0.948394 0.253278 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Cr",
"Cu",
"Sb",
"O"
],
"chemical_system": "Ca-Cr-Cu-O-Sb",
"density": 6.049811555766381,
"density_atomic": 0.09460354047186494,
"volume": 422.8171567415702,
"volume_molar": 6.365661084101797,
"formula_full": "Ca2 Cr4 Cu6 Sb4 O24",
"formula_reduced": "CaCr2Cu3(SbO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy_above_hull": 2.4474020385,
"spacegroup": 201
},
{
"id": "jvasp-87838",
"created_at": "2022-09-04T14:36:01.499136Z",
"updated_at": "2022-09-04T14:36:01.499149Z",
"structure_string": "Sm12 Cr4 Se24\n1.0\n3.999367 0.000000 0.000000\n0.000000 14.115969 -0.000000\n0.000000 -0.000000 16.877617\nSm Cr Se\n12 4 24\ndirect\n0.000000 0.321140 0.148763 Sm\n0.500000 0.821140 0.351237 Sm\n0.500000 0.178860 0.648763 Sm\n0.000000 0.553737 0.279151 Sm\n0.000000 0.446263 0.720849 Sm\n0.500000 0.053737 0.220849 Sm\n0.500000 0.946263 0.779151 Sm\n0.000000 0.759396 0.094728 Sm\n0.000000 0.240604 0.905272 Sm\n0.500000 0.259396 0.405272 Sm\n0.500000 0.740604 0.594728 Sm\n0.000000 0.678860 0.851237 Sm\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.898954 0.243808 Se\n0.500000 0.975234 0.596953 Se\n0.500000 0.024766 0.403048 Se\n0.000000 0.475234 0.903048 Se\n0.000000 0.524766 0.096952 Se\n0.500000 0.079213 0.924492 Se\n0.500000 0.920787 0.075508 Se\n0.000000 0.579213 0.575508 Se\n0.500000 0.321074 0.020692 Se\n0.000000 0.101046 0.756192 Se\n0.500000 0.678926 0.979309 Se\n0.000000 0.178926 0.520692 Se\n0.500000 0.309405 0.790398 Se\n0.500000 0.690595 0.209602 Se\n0.000000 0.809405 0.709602 Se\n0.000000 0.190595 0.290398 Se\n0.000000 0.420787 0.424492 Se\n0.500000 0.623074 0.394900 Se\n0.000000 0.876926 0.894900 Se\n0.000000 0.123074 0.105100 Se\n0.500000 0.398954 0.256192 Se\n0.500000 0.601047 0.743808 Se\n0.000000 0.821074 0.479308 Se\n0.500000 0.376926 0.605100 Se\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sm",
"Cr",
"Se"
],
"chemical_system": "Cr-Se-Sm",
"density": 6.809538941272909,
"density_atomic": 0.041980432571255624,
"volume": 952.8248650631665,
"volume_molar": 14.345113642595988,
"formula_full": "Sm12 Cr4 Se24",
"formula_reduced": "Sm3CrSe6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.9613694225,
"spacegroup": 58
},
{
"id": "jvasp-88237",
"created_at": "2022-09-04T14:36:01.193827Z",
"updated_at": "2022-09-04T14:36:01.193855Z",
"structure_string": "Te8 H8 O24\n1.0\n12.006867 0.000000 -0.000009\n0.000000 8.116945 0.000000\n-0.000028 0.000000 4.789431\nTe H O\n8 8 24\ndirect\n0.607317 0.439722 0.979502 Te\n0.392838 0.560259 0.479501 Te\n0.892838 0.939740 0.479501 Te\n0.107317 0.060277 0.979502 Te\n0.890873 0.333140 0.855085 Te\n0.109283 0.666877 0.355087 Te\n0.609283 0.833122 0.355087 Te\n0.390872 0.166860 0.855085 Te\n0.197887 0.162229 0.417718 H\n0.802284 0.837749 0.917719 H\n0.697887 0.337771 0.417718 H\n0.302284 0.662250 0.917719 H\n0.625440 0.044740 0.992269 H\n0.125440 0.455259 0.992269 H\n0.874708 0.544752 0.492256 H\n0.374708 0.955247 0.492256 H\n0.473184 0.409501 0.224618 O\n0.308121 0.705803 0.721197 O\n0.692048 0.294202 0.221208 O\n0.047685 0.247179 0.780670 O\n0.952474 0.752845 0.280655 O\n0.452474 0.747154 0.280655 O\n0.547685 0.252821 0.780670 O\n0.973184 0.090499 0.224618 O\n0.026972 0.909523 0.724613 O\n0.526972 0.590476 0.724613 O\n0.831198 0.133887 0.676882 O\n0.230690 0.064302 0.726571 O\n0.668962 0.633879 0.176865 O\n0.331197 0.366113 0.676882 O\n0.428388 0.046765 0.514554 O\n0.571763 0.953219 0.014561 O\n0.071762 0.546780 0.014561 O\n0.928388 0.453234 0.514554 O\n0.808121 0.794197 0.721197 O\n0.769461 0.935700 0.226583 O\n0.269461 0.564299 0.226583 O\n0.730690 0.435698 0.726571 O\n0.168961 0.866120 0.176865 O\n0.192048 0.205798 0.221208 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 5.026187188518651,
"density_atomic": 0.08569466142521458,
"volume": 466.77353448566754,
"volume_molar": 7.027439819288511,
"formula_full": "Te8 H8 O24",
"formula_reduced": "TeHO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.083199653333333,
"spacegroup": 33
}
]
}