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=-nelements&page=17",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nelements&page=15",
"results": [
{
"id": "jvasp-32676",
"created_at": "2022-09-04T14:36:35.589598Z",
"updated_at": "2022-09-04T14:36:35.589610Z",
"structure_string": "As4 Pb8 S12 I2 Cl2\n1.0\n6.723105 0.000000 0.000000\n0.000000 9.505021 0.000000\n0.000000 0.000000 11.668810\nAs Pb S I Cl\n4 8 12 2 2\ndirect\n0.500000 0.951416 0.172848 As\n0.000000 0.451416 0.827152 As\n0.500000 0.521620 0.671820 As\n0.000000 0.021620 0.328180 As\n0.500000 0.177987 0.874240 Pb\n0.000000 0.272787 0.570737 Pb\n0.500000 0.717167 0.915363 Pb\n0.000000 0.791781 0.624607 Pb\n0.500000 0.772787 0.429263 Pb\n0.000000 0.677987 0.125760 Pb\n0.500000 0.291782 0.375393 Pb\n0.000000 0.217168 0.084637 Pb\n0.248759 0.905830 0.046284 S\n0.000000 0.784669 0.349659 S\n0.751142 0.070396 0.455991 S\n0.500000 0.284669 0.650341 S\n0.500000 0.189353 0.151361 S\n0.251241 0.405830 0.953716 S\n0.248859 0.070396 0.455991 S\n0.000000 0.689353 0.848639 S\n0.748859 0.570396 0.544009 S\n0.251141 0.570396 0.544009 S\n0.748759 0.405830 0.953716 S\n0.751242 0.905830 0.046284 S\n0.000000 0.083049 0.794799 I\n0.500000 0.583049 0.205201 I\n0.500000 0.876027 0.709066 Cl\n0.000000 0.376027 0.290934 Cl\n",
"nsites": 28,
"nelements": 5,
"elements": [
"As",
"Pb",
"S",
"I",
"Cl"
],
"chemical_system": "As-Cl-I-Pb-S",
"density": 5.938639490929958,
"density_atomic": 0.0375498743586436,
"volume": 745.6749317605822,
"volume_molar": 16.037712143805788,
"formula_full": "As4 Pb8 S12 I2 Cl2",
"formula_reduced": "As2Pb4S6ICl",
"formula_anonymous": "ABC2D4E6",
"energy_above_hull": 1.442392651607143,
"spacegroup": 31
},
{
"id": "jvasp-85775",
"created_at": "2022-09-04T14:36:09.228285Z",
"updated_at": "2022-09-04T14:36:09.228307Z",
"structure_string": "K2 Co1 H2 Se2 O10\n1.0\n5.202958 -0.152198 -0.654238\n-2.123209 6.083917 -2.096478\n-0.281821 0.248192 7.391607\nK Co H Se O\n2 1 2 2 10\ndirect\n0.324932 0.686238 0.266690 K\n0.675068 0.313762 0.733310 K\n0.000000 0.000000 0.000000 Co\n0.949750 0.021043 0.310739 H\n0.050251 0.978957 0.689261 H\n0.333730 0.733469 0.777006 Se\n0.666270 0.266531 0.222994 Se\n0.920086 0.264653 0.099909 O\n0.079914 0.735347 0.900090 O\n0.377089 0.181655 0.030554 O\n0.622912 0.818345 0.969446 O\n0.668215 0.111923 0.361435 O\n0.260871 0.473609 0.654715 O\n0.080985 0.978443 0.240221 O\n0.331785 0.888077 0.638565 O\n0.739130 0.526391 0.345285 O\n0.919015 0.021557 0.759779 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
"K",
"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-K-O-Se",
"density": 3.2513845584420253,
"density_atomic": 0.0728274755816322,
"volume": 233.42838488126267,
"volume_molar": 8.269050536084823,
"formula_full": "K2 Co1 H2 Se2 O10",
"formula_reduced": "K2CoH2(SeO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy_above_hull": 2.402704625490196,
"spacegroup": 2
},
{
"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-89396",
"created_at": "2022-09-04T14:36:09.417841Z",
"updated_at": "2022-09-04T14:36:09.417871Z",
"structure_string": "Na4 Cd4 H12 C12 O24\n1.0\n6.389318 -0.000000 0.000000\n0.000000 7.191735 0.000000\n0.000000 0.000000 14.499252\nNa Cd H C O\n4 4 12 12 24\ndirect\n0.750000 0.500000 0.279898 Na\n0.250000 0.500000 0.220102 Na\n0.750000 0.500000 0.779898 Na\n0.250000 0.500000 0.720102 Na\n0.750000 0.000000 0.427894 Cd\n0.250000 0.000000 0.572105 Cd\n0.750000 0.000000 0.927894 Cd\n0.250000 0.000000 0.072106 Cd\n0.693908 0.328096 0.073436 H\n0.193907 0.328096 0.926564 H\n0.306093 0.671904 0.926564 H\n0.806093 0.671904 0.073436 H\n0.500000 0.055852 0.750000 H\n0.693908 0.671904 0.573436 H\n0.193907 0.671904 0.426564 H\n0.500000 0.944149 0.250000 H\n0.306093 0.328096 0.426564 H\n0.000000 0.055852 0.250000 H\n0.000000 0.944149 0.750000 H\n0.806093 0.328096 0.573436 H\n0.859386 0.706650 0.589205 C\n0.140614 0.706650 0.910795 C\n0.140614 0.293350 0.410795 C\n0.359386 0.706650 0.410795 C\n0.000000 0.901145 0.250000 C\n0.359386 0.293350 0.910795 C\n0.500000 0.098856 0.250000 C\n0.640614 0.293350 0.589205 C\n0.500000 0.901145 0.750000 C\n0.859386 0.293350 0.089205 C\n0.000000 0.098856 0.750000 C\n0.640614 0.706650 0.089205 C\n0.103645 0.817696 0.187779 O\n0.546412 0.380608 0.650628 O\n0.103645 0.182305 0.687778 O\n0.396355 0.182305 0.187779 O\n0.061628 0.839894 0.959020 O\n0.953588 0.380608 0.150628 O\n0.546412 0.619393 0.150628 O\n0.896355 0.817696 0.312221 O\n0.938372 0.160107 0.040980 O\n0.561628 0.160107 0.540980 O\n0.953588 0.619393 0.650628 O\n0.896355 0.182305 0.812221 O\n0.561628 0.839894 0.040980 O\n0.603645 0.817696 0.812221 O\n0.438372 0.839894 0.459020 O\n0.938372 0.839894 0.540980 O\n0.046412 0.619393 0.849371 O\n0.061628 0.160107 0.459020 O\n0.603645 0.182305 0.312221 O\n0.438372 0.160107 0.959020 O\n0.453588 0.380608 0.849371 O\n0.046412 0.380608 0.349371 O\n0.396355 0.817696 0.687778 O\n0.453588 0.619393 0.349371 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-Na-O",
"density": 2.6962940750050692,
"density_atomic": 0.08405319938634272,
"volume": 666.2447165467338,
"volume_molar": 7.164677613662021,
"formula_full": "Na4 Cd4 H12 C12 O24",
"formula_reduced": "NaCdH3(CO2)3",
"formula_anonymous": "ABC3D3E6",
"energy_above_hull": 3.2447935535714283,
"spacegroup": 54
},
{
"id": "jvasp-98110",
"created_at": "2022-09-04T14:36:05.716995Z",
"updated_at": "2022-09-04T14:36:05.717014Z",
"structure_string": "H20 Pt2 C2 N16 O4\n1.0\n4.926469 0.048081 0.638718\n0.729507 5.523446 0.296560\n-0.078133 0.005472 14.613340\nH Pt C N O\n20 2 2 16 4\ndirect\n0.081981 0.486852 0.081093 H\n0.875379 0.910651 0.650739 H\n0.372639 0.262695 0.351196 H\n0.267897 0.379367 0.919535 H\n0.800501 0.346369 0.639226 H\n0.820840 0.422582 0.228118 H\n0.934151 0.407883 0.762210 H\n0.199501 0.653631 0.360774 H\n0.179162 0.577418 0.771882 H\n0.323858 0.048382 0.435308 H\n0.011703 0.038902 0.219336 H\n0.065851 0.592117 0.237790 H\n0.918020 0.513148 0.918907 H\n0.124623 0.089349 0.349261 H\n0.994735 0.804364 0.091303 H\n0.005266 0.195636 0.908697 H\n0.627362 0.737305 0.648804 H\n0.676143 0.951618 0.564692 H\n0.732105 0.620633 0.080465 H\n-0.011702 0.961098 0.780664 H\n0.401804 0.156395 0.713230 Pt\n0.598197 0.843605 0.286771 Pt\n0.922657 0.629899 0.109438 C\n0.077344 0.370101 0.890562 C\n0.769069 0.522706 0.432560 N\n0.210419 0.270989 0.596856 N\n0.611104 0.037172 0.825273 N\n0.234681 0.670736 0.534791 N\n0.879585 0.593490 0.211289 N\n0.415606 0.786400 0.944102 N\n0.321817 0.089069 0.366065 N\n0.388897 0.962828 0.174727 N\n0.584395 0.213600 0.055898 N\n0.120416 0.406510 0.788712 N\n0.504080 0.906612 0.884147 N\n0.678185 0.910931 0.633935 N\n0.495922 0.093389 0.115853 N\n0.230932 0.477294 0.567440 N\n0.789582 0.729011 0.403144 N\n0.765321 0.329264 0.465209 N\n0.151038 0.896404 0.738593 O\n0.657041 0.414011 0.687279 O\n0.848963 0.103596 0.261407 O\n0.342961 0.585989 0.312721 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt",
"density": 3.018765261337281,
"density_atomic": 0.11071929808360727,
"volume": 397.4013632815334,
"volume_molar": 5.439106699766568,
"formula_full": "H20 Pt2 C2 N16 O4",
"formula_reduced": "H10PtC(N4O)2",
"formula_anonymous": "ABC2D8E10",
"energy_above_hull": 4.639256563636363,
"spacegroup": 2
},
{
"id": "jvasp-63014",
"created_at": "2022-09-04T14:36:05.406779Z",
"updated_at": "2022-09-04T14:36:05.406806Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842816 0.001983\n7.642957 0.000000 0.000000\n0.000000 -0.034316 -9.706679\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991971 0.393734 0.836443 Ca\n0.008028 0.893734 0.663558 Ca\n0.008029 0.606266 0.163558 Ca\n0.991972 0.106266 0.336443 Ca\n0.529274 0.732432 0.915928 Si\n0.470726 0.232431 0.584072 Si\n0.470726 0.267569 0.084072 Si\n0.529274 0.767569 0.415928 Si\n0.428438 0.911357 0.159021 B\n0.571563 0.411357 0.340979 B\n0.571562 0.088644 0.840979 B\n0.428438 0.588644 0.659021 B\n0.809998 0.535167 0.577346 H\n0.190002 0.035167 0.922654 H\n0.809999 0.964834 0.077346 H\n0.190002 0.464834 0.422654 H\n0.678278 0.335247 0.211213 O\n0.261002 0.413732 0.336695 O\n0.738999 0.913732 0.163305 O\n0.687371 0.588975 0.354286 O\n0.312629 0.088975 0.145715 O\n0.312629 0.411025 0.645715 O\n0.687371 0.911026 0.854286 O\n0.321723 0.835248 0.288787 O\n0.678277 0.164753 0.711213 O\n0.241707 0.095476 0.535992 O\n0.325932 0.697581 0.542353 O\n0.674068 0.197580 0.957648 O\n0.674069 0.302420 0.457648 O\n0.325932 0.802420 0.042353 O\n0.758293 0.904525 0.464009 O\n0.241707 0.404524 0.035991 O\n0.261001 0.086268 0.836695 O\n0.758293 0.595476 0.964009 O\n0.321723 0.664753 0.788787 O\n0.738999 0.586269 0.663305 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Si",
"density": 2.9576299620212554,
"density_atomic": 0.10020123559687784,
"volume": 359.2770067709796,
"volume_molar": 6.010046407239756,
"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 2.564916567037037,
"spacegroup": 14
},
{
"id": "jvasp-85723",
"created_at": "2022-09-04T14:35:49.000096Z",
"updated_at": "2022-09-04T14:35:49.000123Z",
"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n4.959122 -0.636696 -1.747931\n-2.079829 7.314735 -0.143363\n-1.671764 1.759039 6.807201\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.540793 0.749055 0.437851 K\n0.459206 0.250944 0.562149 K\n0.000000 0.000000 0.000000 Mg\n0.354945 0.704043 0.887016 Mo\n0.645055 0.295956 0.112984 Mo\n0.168828 0.379839 0.080216 H\n0.831172 0.620160 0.919785 H\n0.888308 0.678169 0.272831 H\n0.111692 0.321830 0.727169 H\n0.829956 0.192238 0.040666 O\n0.170044 0.807760 0.959334 O\n0.184480 0.210503 0.825030 O\n0.815520 0.789495 0.174970 O\n0.530155 0.893736 0.746546 O\n0.616675 0.533354 0.872224 O\n0.469845 0.106263 0.253454 O\n0.020859 0.566204 0.677300 O\n0.383325 0.466644 0.127777 O\n-0.020858 0.433795 0.322700 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"K",
"Mg",
"Mo",
"H",
"O"
],
"chemical_system": "H-K-Mg-Mo-O",
"density": 3.397729892250386,
"density_atomic": 0.08480896684786834,
"volume": 224.03291427995458,
"volume_molar": 7.10083023508895,
"formula_full": "K2 Mg1 Mo2 H4 O10",
"formula_reduced": "K2MgMo2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy_above_hull": 2.795099571052632,
"spacegroup": 2
},
{
"id": "jvasp-86554",
"created_at": "2022-09-04T14:36:05.409346Z",
"updated_at": "2022-09-04T14:36:05.409376Z",
"structure_string": "Hg2 C2 S2 O6 F6\n1.0\n5.064907 -0.026199 -0.647031\n-0.398761 5.217588 -0.397606\n-0.082654 0.334347 9.885966\nHg C S O F\n2 2 2 6 6\ndirect\n0.168093 0.133114 0.587221 Hg\n0.831909 0.866887 0.412779 Hg\n0.335437 0.238775 0.126898 C\n0.664565 0.761226 0.873102 C\n0.355334 0.434288 0.290232 S\n0.644668 0.565712 0.709768 S\n0.083196 0.476414 0.304748 O\n0.916805 0.523587 0.695252 O\n0.507758 0.719841 0.607670 O\n0.515613 0.669031 0.262307 O\n0.484389 0.330969 0.737693 O\n0.492243 0.280160 0.392331 O\n0.169277 0.028676 0.132815 F\n0.579289 0.167214 0.112272 F\n0.243435 0.370958 0.019435 F\n0.830725 -0.028676 0.867186 F\n0.756567 0.629043 0.980565 F\n0.420713 0.832787 0.887728 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Hg",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Hg-O-S",
"density": 4.438521151104537,
"density_atomic": 0.06879974973397138,
"volume": 261.6288586746429,
"volume_molar": 8.753143410093593,
"formula_full": "Hg2 C2 S2 O6 F6",
"formula_reduced": "HgCS(OF)3",
"formula_anonymous": "ABCD3E3",
"energy_above_hull": 1.5789406608333336,
"spacegroup": 2
},
{
"id": "jvasp-90186",
"created_at": "2022-09-04T14:36:07.287408Z",
"updated_at": "2022-09-04T14:36:07.287429Z",
"structure_string": "Ba2 Co1 Cu2 S2 O2\n1.0\n3.947538 0.000000 0.000000\n0.000000 3.947538 0.000000\n-1.973769 -1.973769 10.040042\nBa Co Cu S O\n2 1 2 2 2\ndirect\n0.596358 0.596358 0.192715 Ba\n0.403642 0.403642 0.807285 Ba\n0.000000 0.000000 0.000000 Co\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.819615 0.819615 0.639230 S\n0.180385 0.180385 0.360770 S\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Co",
"Cu",
"S",
"O"
],
"chemical_system": "Ba-Co-Cu-O-S",
"density": 5.909713020247037,
"density_atomic": 0.05752469718810001,
"volume": 156.45453935326074,
"volume_molar": 10.468791761403285,
"formula_full": "Ba2 Co1 Cu2 S2 O2",
"formula_reduced": "Ba2CoCu2(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 1.2279456377777775,
"spacegroup": 139
},
{
"id": "jvasp-98842",
"created_at": "2022-09-04T14:36:09.463467Z",
"updated_at": "2022-09-04T14:36:09.463503Z",
"structure_string": "K4 Cu2 H16 C8 O24\n1.0\n3.667666 -0.017701 0.000000\n-0.630192 10.741530 0.000000\n0.000000 0.000000 14.587395\nK Cu H C O\n4 2 16 8 24\ndirect\n0.238013 0.490692 0.637457 K\n0.761988 0.509308 0.362544 K\n0.738014 0.990693 0.862544 K\n0.261988 0.009308 0.137457 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.154628 0.839418 0.711454 H\n0.345373 0.660582 0.211454 H\n0.714462 0.742138 0.627513 H\n0.392338 0.525084 0.180776 H\n0.785540 0.757862 0.127513 H\n0.654629 0.339418 0.788546 H\n0.727729 0.702386 0.732507 H\n0.285539 0.257862 0.372487 H\n0.892339 0.025084 0.319224 H\n0.607663 0.474916 0.819224 H\n0.772274 0.797614 0.232507 H\n0.227728 0.202386 0.767494 H\n0.272273 0.297614 0.267494 H\n0.107663 0.974916 0.680776 H\n0.214462 0.242138 0.872487 H\n0.845373 0.160582 0.288546 H\n0.313584 0.750802 0.475764 C\n0.610891 0.321726 0.099035 C\n0.186417 0.749198 0.975764 C\n0.889111 0.178274 0.599035 C\n0.686417 0.249198 0.524236 C\n0.813584 0.250802 0.024236 C\n0.110891 0.821726 0.400965 C\n0.389110 0.678274 0.900965 C\n0.282424 0.635422 0.479453 O\n0.991036 0.677729 0.031218 O\n0.916540 0.763312 0.343761 O\n0.154370 0.942117 0.405361 O\n0.008965 0.322271 0.968782 O\n0.774300 0.073774 0.271726 O\n0.083462 0.236688 0.656239 O\n0.345632 0.557883 0.905361 O\n0.225701 0.926226 0.728274 O\n0.346957 0.192750 0.827741 O\n0.725702 0.426226 0.771726 O\n0.508966 0.822271 0.531218 O\n0.153044 0.307250 0.327741 O\n0.653045 0.807250 0.172259 O\n0.717577 0.364578 0.520547 O\n0.274300 0.573774 0.228274 O\n0.846957 0.692750 0.672259 O\n0.782424 0.135422 0.020547 O\n0.654370 0.442117 0.094639 O\n0.416539 0.263312 0.156239 O\n0.583462 0.736688 0.843761 O\n0.491035 0.177729 0.468782 O\n0.217577 0.864578 0.979453 O\n0.845632 0.057883 0.594640 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"K",
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Cu-H-K-O",
"density": 2.25349566508218,
"density_atomic": 0.0939903093877027,
"volume": 574.5273140580292,
"volume_molar": 6.407193251337368,
"formula_full": "K4 Cu2 H16 C8 O24",
"formula_reduced": "K2CuH8(CO3)4",
"formula_anonymous": "AB2C4D8E12",
"energy_above_hull": 3.341989201851852,
"spacegroup": 14
},
{
"id": "jvasp-97956",
"created_at": "2022-09-04T14:35:49.040641Z",
"updated_at": "2022-09-04T14:35:49.040669Z",
"structure_string": "B4 H40 C8 N20 O12\n1.0\n6.633291 0.000000 0.000000\n0.000000 9.531681 0.000000\n0.000000 0.000000 10.713247\nB H C N O\n4 40 8 20 12\ndirect\n0.856819 0.059718 0.938117 B\n0.643181 0.940282 0.438117 B\n0.356819 0.440282 0.061883 B\n0.143181 0.559718 0.561883 B\n0.406397 0.965786 0.119934 H\n0.093602 0.034214 0.619934 H\n0.845495 0.366488 0.269436 H\n0.654505 0.633511 0.769436 H\n0.345495 0.133512 0.730564 H\n0.154505 0.866488 0.230564 H\n0.838612 0.185360 0.303667 H\n0.661388 0.814640 0.803667 H\n0.161388 0.685360 0.196333 H\n0.593602 0.465786 0.380066 H\n0.445826 0.204640 0.424347 H\n0.054174 0.795359 0.924347 H\n0.945825 0.295359 0.575654 H\n0.554174 0.704640 0.075653 H\n0.366871 0.350898 0.481968 H\n0.866870 0.149102 0.518033 H\n0.633129 0.850898 0.018033 H\n0.338612 0.314640 0.696333 H\n0.906397 0.534214 0.880066 H\n0.133129 0.649102 0.981968 H\n0.399744 0.067516 0.252062 H\n0.100256 0.932484 0.752062 H\n0.866561 0.193721 0.768029 H\n0.366561 0.306279 0.231971 H\n0.133439 0.693721 0.731972 H\n0.839409 0.030704 0.144766 H\n0.660591 0.969296 0.644766 H\n0.339409 0.469296 0.855234 H\n0.160591 0.530704 0.355234 H\n0.160258 0.024674 0.934818 H\n0.633439 0.806279 0.268029 H\n0.660258 0.475326 0.065183 H\n0.839742 0.524674 0.565183 H\n0.557070 0.027752 0.912151 H\n0.942930 0.972248 0.412151 H\n0.057070 0.472248 0.087849 H\n0.442930 0.527752 0.587849 H\n0.600256 0.567516 0.247938 H\n0.899744 0.432484 0.747938 H\n0.339742 0.975326 0.434817 H\n0.146403 0.738012 0.382539 C\n0.353597 0.261988 0.882540 C\n0.646403 0.761988 0.617461 C\n0.853597 0.238012 0.117461 C\n0.362120 0.173939 0.086099 C\n0.637880 0.673939 0.413901 C\n0.862120 0.326061 0.913901 C\n0.137880 0.826061 0.586100 C\n0.156148 0.605674 0.423167 N\n0.359372 0.234514 0.759317 N\n0.140628 0.765486 0.259316 N\n0.640628 0.734514 0.740684 N\n0.859372 0.265486 0.240684 N\n0.141062 0.941867 0.659686 N\n0.358938 0.058132 0.159686 N\n0.641062 0.558132 0.340314 N\n0.858938 0.441868 0.840314 N\n0.343852 0.394326 0.923167 N\n0.636780 0.801654 0.364131 N\n0.843852 0.105674 0.076833 N\n0.139967 0.850056 0.460834 N\n0.360033 0.149944 0.960834 N\n0.639967 0.649944 0.539166 N\n0.860033 0.350056 0.039166 N\n0.136780 0.698346 0.635870 N\n0.363220 0.301654 0.135869 N\n0.863220 0.198346 0.864131 N\n0.656148 0.894326 0.576833 N\n0.073822 0.693501 0.906627 O\n0.426178 0.306499 0.406627 O\n0.316507 0.473050 0.600751 O\n0.183493 0.526950 0.100750 O\n0.816507 0.026950 0.399250 O\n0.465306 0.028678 0.416312 O\n0.965305 0.471322 0.583689 O\n0.534694 0.528678 0.083689 O\n0.034694 0.971322 0.916312 O\n0.926178 0.193501 0.593373 O\n0.683493 0.973050 0.899250 O\n0.573822 0.806498 0.093373 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "B-C-H-N-O",
"density": 1.5978148833664698,
"density_atomic": 0.12401083131699232,
"volume": 677.3601878797347,
"volume_molar": 4.856140948371199,
"formula_full": "B4 H40 C8 N20 O12",
"formula_reduced": "BH10C2N5O3",
"formula_anonymous": "AB2C3D5E10",
"energy_above_hull": 4.511779968253968,
"spacegroup": 19
},
{
"id": "jvasp-95707",
"created_at": "2022-09-04T14:36:05.660261Z",
"updated_at": "2022-09-04T14:36:05.660285Z",
"structure_string": "Ba6 Sc2 C2 O6 F14\n1.0\n5.967742 0.000000 0.000000\n0.000000 8.821309 -1.417709\n-0.000000 -0.040618 8.934413\nBa Sc C O F\n6 2 2 6 14\ndirect\n0.250000 0.844246 0.602393 Ba\n0.750000 0.602394 0.844246 Ba\n0.250000 0.397606 0.155754 Ba\n0.750000 0.094312 0.905688 Ba\n0.250000 0.905688 0.094312 Ba\n0.750000 0.155754 0.397606 Ba\n0.250000 0.268261 0.731739 Sc\n0.750000 0.731739 0.268261 Sc\n0.250000 0.461610 0.538389 C\n0.750000 0.538390 0.461610 C\n0.750000 0.493306 0.314351 O\n0.250000 0.314352 0.493306 O\n0.750000 0.444918 0.555081 O\n0.750000 0.685648 0.506693 O\n0.250000 0.555082 0.444918 O\n0.250000 0.506694 0.685648 O\n0.000000 0.160870 0.160870 F\n0.000000 0.839130 0.839130 F\n0.996948 0.884126 0.358371 F\n0.003052 0.115874 0.641629 F\n0.496948 0.358371 0.884126 F\n0.003052 0.358371 0.884126 F\n0.503052 0.641629 0.115874 F\n0.500000 0.839130 0.839130 F\n0.750000 0.885638 0.114362 F\n0.250000 0.114362 0.885637 F\n0.500000 0.160870 0.160870 F\n0.996948 0.641629 0.115874 F\n0.496948 0.115874 0.641629 F\n0.503052 0.884126 0.358371 F\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Sc",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-O-Sc",
"density": 4.592583978494078,
"density_atomic": 0.06383069708010443,
"volume": 469.9933005956594,
"volume_molar": 9.434552708146843,
"formula_full": "Ba6 Sc2 C2 O6 F14",
"formula_reduced": "Ba3ScCO3F7",
"formula_anonymous": "ABC3D3E7",
"energy_above_hull": 0.930292375833333,
"spacegroup": 63
}
]
}