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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=138",
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"results": [
{
"id": "jvasp-101923",
"created_at": "2022-09-04T14:36:55.742253Z",
"updated_at": "2022-09-04T14:36:55.742271Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n3.833546 0.159563 0.558946\n1.673126 4.408013 0.131868\n0.728581 -0.066207 14.829540\nZn H C O\n1 16 10 4\ndirect\n0.081324 0.089634 0.159627 Zn\n0.306726 0.931415 0.537026 H\n0.781872 0.311396 0.924784 H\n0.188009 0.277264 0.965712 H\n0.051248 0.382410 0.765060 H\n0.481313 0.326052 0.799853 H\n0.328036 0.419603 0.601627 H\n0.769640 0.353445 0.631810 H\n0.571600 0.447426 0.436536 H\n0.029507 0.366124 0.458069 H\n0.703608 0.850862 0.871135 H\n0.132034 0.798467 0.906948 H\n0.014989 0.899607 0.704030 H\n0.455268 0.832800 0.735546 H\n0.567044 0.970960 0.372190 H\n0.048577 0.838771 0.379707 H\n0.762626 0.847200 0.561598 H\n0.660948 0.582537 0.043983 C\n0.915384 0.448625 0.952116 C\n0.980199 0.674789 0.881090 C\n0.207399 0.506342 0.789208 C\n0.287515 0.715351 0.713737 C\n0.757622 0.557330 0.452246 C\n0.577173 0.739158 0.544090 C\n0.823498 0.758306 0.372828 C\n0.927786 0.604094 0.278092 C\n0.497353 0.538143 0.622177 C\n0.647068 0.401313 0.109159 O\n0.884348 0.770311 0.208317 O\n0.044009 0.309355 0.273189 O\n0.456655 0.872829 0.050335 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.80170706457072,
"density_atomic": 0.12661998563220847,
"volume": 244.8270693225738,
"volume_molar": 4.756074430060702,
"formula_full": "Zn1 H16 C10 O4",
"formula_reduced": "ZnH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.5384949806451615,
"spacegroup": 1
},
{
"id": "jvasp-101963",
"created_at": "2022-09-04T14:36:56.653204Z",
"updated_at": "2022-09-04T14:36:56.653227Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.902547 -0.072531 -0.427097\n-1.027564 4.171866 -0.459337\n-0.543155 -0.082542 15.551312\nCd H C O\n1 16 10 4\ndirect\n0.447590 0.962721 0.152575 Cd\n0.581191 0.849410 0.524062 H\n0.209808 0.619444 0.951843 H\n0.748971 0.561311 0.952237 H\n0.002379 0.530157 0.774426 H\n0.559883 0.459683 0.792815 H\n0.746348 0.415546 0.604633 H\n0.316782 0.352364 0.631521 H\n0.456801 0.288828 0.439012 H\n0.028724 0.220033 0.468039 H\n0.088433 0.080339 0.859304 H\n0.637045 -0.006916 0.871648 H\n0.858759 0.973638 0.688823 H\n0.422579 0.895069 0.711769 H\n0.302584 0.716883 0.361915 H\n0.883430 0.643409 0.393572 H\n0.154879 0.782958 0.552726 H\n-0.020436 0.276298 0.032256 C\n-0.039988 0.434906 0.949876 C\n0.865945 0.190260 0.865681 C\n0.771725 0.338921 0.783340 C\n0.645198 0.089624 0.700477 C\n0.239488 0.102831 0.455419 C\n0.374608 0.971656 0.537678 C\n0.096969 0.834694 0.377266 C\n0.927005 0.930635 0.294418 C\n0.522475 0.228338 0.618471 C\n0.245805 0.392574 0.095745 O\n0.955130 0.790834 0.218760 O\n0.729907 0.122624 0.298618 O\n0.731109 0.028299 0.034792 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0694998079069933,
"density_atomic": 0.12357476051884304,
"volume": 250.86028789246998,
"volume_molar": 4.873277305750252,
"formula_full": "Cd1 H16 C10 O4",
"formula_reduced": "CdH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.52577754032258,
"spacegroup": 1
},
{
"id": "jvasp-103982",
"created_at": "2022-09-04T14:36:44.183138Z",
"updated_at": "2022-09-04T14:36:44.183174Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.667005 0.045830 -0.242187\n-0.075379 4.249877 -0.100993\n-0.176729 -0.080424 15.235051\nCd H C O\n1 16 10 4\ndirect\n0.543400 0.668621 0.165894 Cd\n0.618081 0.908552 0.525852 H\n0.252097 0.409141 0.947053 H\n0.815881 0.567521 0.940698 H\n0.000960 0.440992 0.766327 H\n0.549653 0.483887 0.794159 H\n0.729204 0.430569 0.603047 H\n0.281036 0.434777 0.634970 H\n0.452250 0.401300 0.440156 H\n0.001034 0.362961 0.470216 H\n0.052328 0.946851 0.856619 H\n0.597640 0.996197 0.881864 H\n0.843304 0.928742 0.687645 H\n0.397852 0.948959 0.721032 H\n0.417728 0.862477 0.368206 H\n0.977998 0.812224 0.399779 H\n0.173848 0.897204 0.559771 H\n0.883489 0.233753 0.036215 C\n0.963170 0.342490 0.945500 C\n0.843189 0.125853 0.866760 C\n0.759081 0.306435 0.782091 C\n0.626782 0.095464 0.702913 C\n0.248465 0.229790 0.457957 C\n0.387237 0.059810 0.541236 C\n0.170901 0.994075 0.381414 C\n0.001122 0.107447 0.294204 C\n0.505948 0.276210 0.620290 C\n0.014611 0.414568 0.101934 O\n0.063195 0.928870 0.225778 O\n0.784243 0.336262 0.290557 O\n0.667995 0.007393 0.044516 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.1880525838315386,
"density_atomic": 0.13065382901536843,
"volume": 237.26820892752832,
"volume_molar": 4.609234038821498,
"formula_full": "Cd1 H16 C10 O4",
"formula_reduced": "CdH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.526114637096774,
"spacegroup": 1
},
{
"id": "jvasp-103983",
"created_at": "2022-09-04T14:36:45.765588Z",
"updated_at": "2022-09-04T14:36:45.765609Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.931350 -0.018885 -0.008412\n-1.072519 4.152205 -0.493188\n0.194821 -0.041143 15.450874\nCd H C O\n1 16 10 4\ndirect\n0.073414 0.167784 0.153281 Cd\n0.257664 0.636482 0.528506 H\n0.158519 0.299796 0.957568 H\n0.621933 0.386999 0.949476 H\n0.152004 0.216138 0.783210 H\n0.614537 0.321891 0.789028 H\n0.202321 0.157385 0.611132 H\n0.661193 0.261719 0.627957 H\n0.309869 0.118726 0.441788 H\n0.765893 0.223398 0.465451 H\n0.146786 0.749837 0.869267 H\n0.610434 0.864275 0.869794 H\n0.166045 0.679123 0.697240 H\n0.627239 0.799814 0.708369 H\n0.383700 0.609801 0.362825 H\n0.831490 0.727259 0.391285 H\n0.714295 0.749015 0.548870 H\n0.449216 0.735634 0.033700 C\n0.395966 0.494595 0.952141 C\n0.381979 0.654737 0.869077 C\n0.384871 0.423634 0.786036 C\n0.400625 0.586052 0.702835 C\n0.541236 0.324710 0.455439 C\n0.485439 0.537835 0.538152 C\n0.607032 0.514224 0.376909 C\n0.707989 0.338010 0.294215 C\n0.435501 0.364805 0.619903 C\n0.234722 0.684618 0.097356 O\n0.619698 0.404772 0.219250 O\n0.907253 0.150269 0.298043 O\n0.703421 0.985768 0.035059 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0615140255971283,
"density_atomic": 0.12309791044486539,
"volume": 251.83205700217522,
"volume_molar": 4.892155145636912,
"formula_full": "Cd1 H16 C10 O4",
"formula_reduced": "CdH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.525769798387096,
"spacegroup": 1
},
{
"id": "jvasp-101924",
"created_at": "2022-09-04T14:36:55.099568Z",
"updated_at": "2022-09-04T14:36:55.099601Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n3.889253 -0.091469 -0.019534\n2.102758 4.167036 1.065374\n-0.737315 0.032225 15.011696\nZn H C O\n1 16 10 4\ndirect\n0.699303 0.079813 0.833395 Zn\n0.047030 0.679718 0.473870 H\n0.977504 0.610551 0.053639 H\n0.327891 0.749366 0.046352 H\n0.252371 0.437299 0.236105 H\n0.624280 0.545974 0.211363 H\n0.572989 0.249484 0.410281 H\n-0.053297 0.347261 0.378383 H\n0.930693 0.043712 0.581761 H\n0.306838 0.130965 0.545324 H\n0.462888 0.060581 0.131866 H\n0.840035 0.162710 0.110291 H\n0.733017 0.874827 0.305775 H\n0.108637 0.970682 0.275247 H\n0.387724 0.465461 0.640154 H\n0.759460 0.537516 0.597694 H\n0.420901 0.769975 0.438480 H\n0.332517 0.477127 0.951850 C\n0.282575 0.536187 0.046794 C\n0.545049 0.257464 0.126190 C\n0.544848 0.346659 0.218308 C\n0.822151 0.068961 0.296211 C\n0.204348 0.945416 0.555283 C\n0.142529 0.870244 0.463185 C\n0.491914 0.649289 0.625920 C\n0.617867 0.690363 0.717526 C\n0.856774 0.153558 0.388022 C\n0.207756 0.712235 0.882252 O\n0.813658 0.444673 0.782039 O\n0.535112 0.972364 0.724474 O\n0.512059 0.189432 0.946540 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.792725132559741,
"density_atomic": 0.12598875532593742,
"volume": 246.05370471199504,
"volume_molar": 4.779903368693901,
"formula_full": "Zn1 H16 C10 O4",
"formula_reduced": "ZnH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.538693690322581,
"spacegroup": 1
},
{
"id": "jvasp-24251",
"created_at": "2022-09-04T14:37:40.359466Z",
"updated_at": "2022-09-04T14:37:40.359487Z",
"structure_string": "Na9 Zr1 P4 Cl1 O16\n1.0\n5.387292 -0.018987 0.008012\n-0.082145 9.072621 -0.002306\n-0.278110 -3.300230 8.538699\nNa Zr P Cl O\n9 1 4 1 16\ndirect\n0.532674 0.640657 0.407207 Na\n0.439636 0.979606 0.374762 Na\n0.462092 0.560831 0.024876 Na\n0.055175 0.834057 0.573738 Na\n0.455981 0.357797 0.594706 Na\n0.933714 0.183483 0.406919 Na\n0.951164 0.560772 0.817931 Na\n0.041135 0.432749 0.147493 Na\n0.529582 0.099934 0.783575 Na\n0.006749 0.000693 0.997411 Zr\n0.040313 0.207023 0.734472 P\n0.476990 0.767923 0.798879 P\n0.528379 0.246097 0.182669 P\n0.972260 0.785496 0.234254 P\n0.012782 0.504579 0.491170 Cl\n0.532104 0.596821 0.774576 O\n0.335992 0.136049 0.057389 O\n0.171302 0.348288 0.863081 O\n0.212285 0.134049 0.594378 O\n0.788674 0.250875 0.680025 O\n0.472863 0.815100 0.654347 O\n0.869146 0.650679 0.088041 O\n0.790815 0.835567 0.369651 O\n0.676722 0.877067 0.918643 O\n0.213361 0.803290 0.874250 O\n0.025889 0.942577 0.196485 O\n0.513443 0.213320 0.334871 O\n0.797543 0.201679 0.117643 O\n0.985953 0.068791 0.799196 O\n0.225226 0.739183 0.286142 O\n0.483036 0.415958 0.196209 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Na",
"Zr",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O-P-Zr",
"density": 2.8389862609875114,
"density_atomic": 0.07428479760338014,
"volume": 417.3128419291732,
"volume_molar": 8.106827984042294,
"formula_full": "Na9 Zr1 P4 Cl1 O16",
"formula_reduced": "Na9ZrP4ClO16",
"formula_anonymous": "ABC4D9E16",
"energy_above_hull": 1.936240244112903,
"spacegroup": 1
},
{
"id": "jvasp-21158",
"created_at": "2022-09-04T14:37:30.400220Z",
"updated_at": "2022-09-04T14:37:30.400247Z",
"structure_string": "Ba2 Ta6 Te2 O21\n1.0\n5.728635 0.000000 0.000000\n-2.864317 8.385278 -0.986500\n0.000000 -0.015876 9.674633\nBa Ta Te O\n2 6 2 21\ndirect\n0.137648 0.275295 0.527272 Ba\n0.862351 0.724704 0.472728 Ba\n0.676651 0.353302 0.175188 Ta\n0.479129 0.958260 0.335763 Ta\n0.520870 0.041740 0.664237 Ta\n0.900233 0.800467 0.080426 Ta\n0.099766 0.199533 0.919574 Ta\n0.323348 0.646698 0.824812 Ta\n0.275259 0.550519 0.246748 Te\n0.724739 0.449480 0.753252 Te\n0.897922 0.292334 0.053849 O\n0.394411 0.292334 0.053849 O\n0.102076 0.707666 0.946151 O\n0.458908 0.436388 0.331546 O\n0.022520 0.563612 0.668454 O\n0.582102 0.164205 0.279454 O\n0.641765 0.283531 0.601819 O\n0.358234 0.716469 0.398181 O\n0.722207 -0.000000 0.500000 O\n0.277792 -0.000000 0.500000 O\n0.605587 0.707666 0.946151 O\n0.824224 0.132276 0.779828 O\n0.691947 0.867724 0.220172 O\n0.175775 0.867724 0.220172 O\n0.308051 0.132276 0.779828 O\n0.000000 0.000000 0.000000 O\n0.208952 0.417903 0.846935 O\n0.791047 0.582097 0.153064 O\n0.417897 0.835795 0.720546 O\n0.977479 0.436388 0.331546 O\n0.541091 0.563612 0.668454 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Ba",
"Ta",
"Te",
"O"
],
"chemical_system": "Ba-O-Ta-Te",
"density": 6.97436657804172,
"density_atomic": 0.0667179093180921,
"volume": 464.6428570206057,
"volume_molar": 9.026273187440779,
"formula_full": "Ba2 Ta6 Te2 O21",
"formula_reduced": "Ba2Ta6Te2O21",
"formula_anonymous": "A2B2C6D21",
"energy_above_hull": 3.74332116688172,
"spacegroup": 12
},
{
"id": "jvasp-112197",
"created_at": "2022-09-04T14:38:45.512459Z",
"updated_at": "2022-09-04T14:38:45.512494Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.855065 0.026831 -0.233346\n-0.563846 4.323288 -0.553964\n-0.226463 -0.071559 15.040204\nCd H C O\n1 16 10 4\ndirect\n0.506414 0.008784 0.145015 Cd\n0.529357 0.827894 0.523873 H\n0.238590 0.598481 0.918747 H\n0.834315 0.613846 0.963384 H\n0.952834 0.477051 0.761463 H\n0.534771 0.490374 0.799233 H\n0.670124 0.373500 0.600664 H\n0.246901 0.363571 0.636656 H\n0.392787 0.269140 0.438254 H\n0.962600 0.226816 0.471296 H\n0.037346 0.034409 0.850946 H\n0.628435 0.068123 0.892833 H\n0.778521 0.930849 0.687613 H\n0.360031 0.935448 0.726128 H\n0.302625 0.719889 0.360049 H\n0.878281 0.671870 0.394082 H\n0.107121 0.808314 0.560706 H\n0.161929 0.337283 0.026563 C\n0.022039 0.455096 0.942643 C\n0.851676 0.200854 0.867919 C\n0.730483 0.332512 0.783094 C\n0.579290 0.084290 0.704670 C\n0.186911 0.100964 0.456862 C\n0.318797 0.969253 0.540703 C\n0.082299 0.846372 0.376965 C\n0.928528 0.950640 0.292356 C\n0.453692 0.217403 0.620498 C\n0.429664 0.485401 0.075468 O\n0.994895 0.814521 0.215148 O\n0.715177 0.151035 0.296648 O\n0.023975 0.078375 0.046166 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0724050572731985,
"density_atomic": 0.12374823987520955,
"volume": 250.50861354683576,
"volume_molar": 4.8664455882951225,
"formula_full": "Cd1 H16 C10 O4",
"formula_reduced": "CdH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.525728508064516,
"spacegroup": 1
},
{
"id": "jvasp-112131",
"created_at": "2022-09-04T14:38:45.238593Z",
"updated_at": "2022-09-04T14:38:45.238616Z",
"structure_string": "Zn1 H16 C10 O4\n1.0\n4.059626 0.197397 0.225366\n1.183243 4.322020 0.477735\n0.282658 -0.038433 14.570928\nZn H C O\n1 16 10 4\ndirect\n0.138119 0.875514 0.837508 Zn\n0.068981 0.797760 0.477366 H\n0.831884 0.335146 0.073895 H\n0.437456 0.351930 0.025885 H\n0.558247 0.319518 0.234335 H\n0.150669 0.347434 0.194361 H\n0.318564 0.296864 0.398295 H\n0.902987 0.336785 0.361345 H\n0.128822 0.278178 0.565631 H\n0.716807 0.289334 0.532602 H\n0.519653 0.846443 0.145234 H\n0.130545 0.847389 0.099154 H\n0.296516 0.817339 0.310999 H\n0.886343 0.849310 0.271595 H\n0.835931 0.789196 0.642692 H\n0.431915 0.750991 0.622275 H\n0.652356 0.821394 0.444458 H\n0.658719 0.691114 0.964150 C\n0.584242 0.495597 0.049379 C\n0.377561 0.692024 0.126059 C\n0.310090 0.488999 0.212052 C\n0.134549 0.678193 0.293078 C\n0.871062 0.438405 0.548048 C\n0.907880 0.654410 0.461988 C\n0.705198 0.615510 0.632028 C\n0.728777 0.411787 0.722910 C\n0.070008 0.472013 0.378673 C\n0.959142 0.596554 0.925271 O\n0.513137 0.495979 0.788934 O\n0.986223 0.155228 0.728629 O\n0.424977 0.939443 0.933727 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.7499324360913762,
"density_atomic": 0.12298137931096975,
"volume": 252.07068072975213,
"volume_molar": 4.896790712334152,
"formula_full": "Zn1 H16 C10 O4",
"formula_reduced": "ZnH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.538685625806452,
"spacegroup": 1
},
{
"id": "jvasp-33832",
"created_at": "2022-09-04T14:38:06.926521Z",
"updated_at": "2022-09-04T14:38:06.926543Z",
"structure_string": "H16 Rh1 N5 Cl6 O3\n1.0\n-3.426108 -5.934192 0.000000\n-3.425927 5.934087 0.000395\n3.426466 -1.978271 -8.313833\nH Rh N Cl O\n16 1 5 6 3\ndirect\n0.663320 0.326634 0.989950 H\n0.755888 0.222084 0.827518 H\n0.466165 0.071595 0.827526 H\n0.875058 0.750085 0.625085 H\n0.271714 0.524961 0.538624 H\n0.253225 0.266920 0.538643 H\n0.013658 0.285390 0.538613 H\n0.728267 0.714609 0.461386 H\n0.605412 0.361337 0.827536 H\n0.746753 0.475039 0.461375 H\n0.124974 0.249914 0.374914 H\n0.394571 0.928404 0.172473 H\n0.533806 0.777916 0.172480 H\n0.244075 0.638663 0.172463 H\n0.336687 0.673367 0.010049 H\n0.986306 0.733080 0.461356 H\n-0.000008 -0.000000 -0.000000 Rh\n0.621669 0.243358 0.865051 N\n0.166587 0.333186 0.499785 N\n0.500002 -0.000000 0.499999 N\n0.378310 0.756643 0.134949 N\n0.833401 0.666814 0.500214 N\n0.906179 0.283332 0.171169 Cl\n0.377129 0.265031 0.171169 Cl\n0.887858 0.794031 0.171150 Cl\n0.093826 0.205970 0.828848 Cl\n0.112099 0.734970 0.828830 Cl\n0.622848 0.716669 0.828830 Cl\n0.314875 -0.000000 0.499999 O\n0.685129 0.185120 0.499980 O\n0.500008 0.814881 0.500019 O\n",
"nsites": 31,
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"elements": [
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],
"chemical_system": "Cl-H-N-O-Rh",
"density": 2.2094620060534207,
"density_atomic": 0.09170580578651547,
"volume": 338.0374855673345,
"volume_molar": 6.566804258848247,
"formula_full": "H16 Rh1 N5 Cl6 O3",
"formula_reduced": "H16RhN5(Cl2O)3",
"formula_anonymous": "AB3C5D6E16",
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"spacegroup": 155
},
{
"id": "jvasp-88529",
"created_at": "2022-09-04T14:38:06.959814Z",
"updated_at": "2022-09-04T14:38:06.959844Z",
"structure_string": "Cr4 Hg4 H4 O18\n1.0\n5.148457 2.604528 -3.110551\n-5.148457 2.604528 3.110551\n-0.033731 0.000000 14.882498\nCr Hg H O\n4 4 4 18\ndirect\n0.758226 0.357150 0.599084 Cr\n0.357150 0.758226 0.900917 Cr\n0.241774 0.642850 0.400917 Cr\n0.642850 0.241774 0.099083 Cr\n0.968861 0.972572 0.624776 Hg\n0.972572 0.968861 0.875224 Hg\n0.031140 0.027429 0.375224 Hg\n0.027429 0.031139 0.124776 Hg\n0.591967 0.443190 0.290752 H\n0.443190 0.591967 0.209248 H\n0.408034 0.556810 0.709248 H\n0.556810 0.408034 0.790752 H\n0.729672 0.426678 0.986790 O\n0.426678 0.729672 0.513210 O\n0.270329 0.573323 0.013210 O\n0.573323 0.270329 0.486790 O\n0.274690 0.030876 0.074522 O\n0.030876 0.274690 0.425478 O\n0.725311 0.969125 0.925478 O\n0.969125 0.725310 0.574522 O\n0.017892 0.750228 0.336197 O\n0.457391 0.792197 0.329815 O\n0.207804 0.542610 0.829815 O\n0.542610 0.207804 0.670185 O\n0.750228 0.017892 0.163803 O\n0.599024 0.599024 0.750000 O\n0.249773 0.982108 0.836198 O\n0.982109 0.249773 0.663803 O\n0.792197 0.457391 0.170185 O\n0.400977 0.400976 0.250000 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Cr-H-Hg-O",
"density": 5.425816380748107,
"density_atomic": 0.07526696654632457,
"volume": 398.58122861289877,
"volume_molar": 8.00104087666872,
"formula_full": "Cr4 Hg4 H4 O18",
"formula_reduced": "Cr2Hg2H2O9",
"formula_anonymous": "A2B2C2D9",
"energy_above_hull": 2.6536557000000003,
"spacegroup": 15
},
{
"id": "jvasp-25792",
"created_at": "2022-09-04T14:38:14.907220Z",
"updated_at": "2022-09-04T14:38:14.907243Z",
"structure_string": "K4 Ti2 Si6 O18\n1.0\n7.572172 -0.019698 1.002666\n0.876080 7.521347 1.002666\n-0.022184 -0.019698 7.638236\nK Ti Si O\n4 2 6 18\ndirect\n0.774899 0.222247 0.991061 K\n0.991059 0.774899 0.222248 K\n0.222247 0.991060 0.774900 K\n0.501133 0.501133 0.501134 K\n0.219052 0.219052 0.219052 Ti\n0.740406 0.740406 0.740407 Ti\n0.441840 0.542382 0.018821 Si\n0.018821 0.441840 0.542382 Si\n0.542382 0.018820 0.441840 Si\n0.887929 0.101373 0.511287 Si\n0.511286 0.887929 0.101374 Si\n0.101374 0.511286 0.887929 Si\n0.246853 0.627945 0.949528 O\n0.005719 0.105046 0.317523 O\n0.430858 0.343947 0.120532 O\n0.120532 0.430858 0.343947 O\n0.676066 0.162145 0.479887 O\n0.550916 0.846656 0.590745 O\n0.631856 0.906362 0.911308 O\n0.590744 0.550916 0.846656 O\n0.479887 0.676066 0.162146 O\n0.911307 0.631855 0.906363 O\n0.846656 0.590744 0.550917 O\n0.627945 0.949527 0.246853 O\n0.949527 0.246852 0.627946 O\n0.343947 0.120531 0.430858 O\n0.162146 0.479887 0.676067 O\n0.105046 0.317523 0.005720 O\n0.906362 0.911307 0.631856 O\n0.317523 0.005719 0.105047 O\n",
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],
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"density_atomic": 0.06889397119129415,
"volume": 435.4517453595559,
"volume_molar": 8.741172349143074,
"formula_full": "K4 Ti2 Si6 O18",
"formula_reduced": "K2Ti(SiO3)3",
"formula_anonymous": "AB2C3D9",
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"spacegroup": 146
}
]
}