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=11",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=9",
"results": [
{
"id": "jvasp-88722",
"created_at": "2022-09-04T14:36:16.442612Z",
"updated_at": "2022-09-04T14:36:16.442625Z",
"structure_string": "Sr2 Al24 O38\n1.0\n5.622457 -0.000000 -0.000000\n-2.811228 4.869190 0.000000\n-0.000000 -0.000000 22.085424\nSr Al O\n2 24 38\ndirect\n0.666667 0.333333 0.250000 Sr\n0.333333 0.666667 0.750000 Sr\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.309347 Al\n0.666667 0.333333 0.809347 Al\n0.666667 0.333333 0.690653 Al\n0.333333 0.666667 0.190653 Al\n0.168151 0.831849 0.608943 Al\n0.168151 0.336301 0.608943 Al\n0.663699 0.831849 0.608943 Al\n0.336301 0.168151 0.108943 Al\n0.000000 0.000000 0.000000 Al\n0.831849 0.663699 0.108943 Al\n0.831849 0.663699 0.391057 Al\n0.663699 0.831849 0.891057 Al\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.168151 0.831849 0.891057 Al\n0.666667 0.333333 0.528455 Al\n0.666667 0.333333 0.971545 Al\n0.333333 0.666667 0.028455 Al\n0.168151 0.336301 0.891057 Al\n0.831849 0.168151 0.391057 Al\n0.336301 0.168151 0.391057 Al\n0.333333 0.666667 0.471545 Al\n0.831849 0.168151 0.108943 Al\n0.666667 0.333333 0.054333 O\n0.845305 0.690609 0.552104 O\n0.363514 0.181757 0.750000 O\n0.818243 0.181757 0.750000 O\n0.181757 0.363514 0.250000 O\n0.333333 0.666667 0.554333 O\n0.502400 0.497600 0.351643 O\n0.000000 0.000000 0.350246 O\n0.502401 0.004800 0.351643 O\n0.995201 0.497600 0.351643 O\n0.004799 0.502400 0.851643 O\n0.497600 0.995200 0.648357 O\n0.497600 0.502400 0.851643 O\n0.497600 0.995200 0.851643 O\n0.502400 0.497600 0.148357 O\n0.995201 0.497600 0.148357 O\n0.004799 0.502400 0.648357 O\n0.497600 0.502400 0.648357 O\n0.502401 0.004800 0.148357 O\n0.154695 0.845304 0.447896 O\n0.154696 0.309391 0.447896 O\n0.333333 0.666667 0.945667 O\n0.690609 0.845304 0.447896 O\n0.309392 0.154696 0.947896 O\n0.845305 0.154696 0.947896 O\n0.845305 0.690609 0.947896 O\n0.154695 0.845304 0.052104 O\n0.690609 0.845304 0.052104 O\n0.309392 0.154696 0.552104 O\n0.845305 0.154696 0.552104 O\n0.154696 0.309391 0.052104 O\n0.818243 0.636486 0.750000 O\n0.181757 0.818243 0.250000 O\n0.000000 0.000000 0.149754 O\n0.000000 0.000000 0.649754 O\n0.000000 0.000000 0.850246 O\n0.636486 0.818243 0.250000 O\n0.666667 0.333333 0.445667 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Sr",
"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 3.9294482171366734,
"density_atomic": 0.10585012337262295,
"volume": 604.628487533279,
"volume_molar": 5.689309155361424,
"formula_full": "Sr2 Al24 O38",
"formula_reduced": "SrAl12O19",
"formula_anonymous": "AB12C19",
"energy_above_hull": 2.5348964503125,
"spacegroup": 194
},
{
"id": "jvasp-20944",
"created_at": "2022-09-04T14:38:29.932255Z",
"updated_at": "2022-09-04T14:38:29.932279Z",
"structure_string": "K28 Li4 Si32\n1.0\n12.454053 0.000000 -0.000000\n0.000000 12.454053 0.000000\n-0.000000 0.000000 12.454053\nK Li Si\n28 4 32\ndirect\n0.274068 0.811023 0.043875 K\n0.688976 0.956125 0.774068 K\n0.774068 0.688976 0.956125 K\n0.956125 0.774068 0.688976 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.188977 0.956125 0.725932 K\n0.688976 0.543875 0.274068 K\n0.811023 0.456125 0.774068 K\n0.543875 0.274068 0.688976 K\n0.774068 0.811023 0.456125 K\n0.725932 0.188977 0.956125 K\n0.274068 0.688976 0.543875 K\n0.543875 0.225932 0.188977 K\n0.456125 0.774068 0.811023 K\n0.043875 0.225932 0.311023 K\n0.225932 0.311023 0.043875 K\n0.311023 0.043875 0.225932 K\n0.811023 0.043875 0.274068 K\n0.311023 0.456125 0.725932 K\n0.188977 0.543875 0.225932 K\n0.456125 0.725932 0.311023 K\n0.225932 0.188977 0.543875 K\n0.725932 0.311023 0.456125 K\n0.043875 0.274068 0.811023 K\n0.956125 0.725932 0.188977 K\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.051864 0.700074 0.932802 Si\n0.303178 0.196822 0.803178 Si\n0.196822 0.803178 0.303178 Si\n0.803178 0.303178 0.196822 Si\n0.696822 0.696822 0.696822 Si\n0.696822 0.803178 0.196822 Si\n0.700074 0.567198 0.551864 Si\n0.196822 0.696822 0.803178 Si\n0.303178 0.303178 0.303178 Si\n0.432802 0.051864 0.799926 Si\n0.932802 0.448136 0.200074 Si\n0.567198 0.551864 0.700074 Si\n0.448136 0.200074 0.932802 Si\n0.700074 0.932802 0.051864 Si\n0.803178 0.196822 0.696822 Si\n0.200074 0.932802 0.448136 Si\n0.799926 0.432802 0.051864 Si\n0.551864 0.700074 0.567198 Si\n0.948136 0.299926 0.067198 Si\n0.299926 0.067198 0.948136 Si\n0.067198 0.948136 0.299926 Si\n0.567198 0.948136 0.200074 Si\n0.067198 0.551864 0.799926 Si\n0.432802 0.448136 0.299926 Si\n0.551864 0.799926 0.067198 Si\n0.299926 0.432802 0.448136 Si\n0.799926 0.067198 0.551864 Si\n0.948136 0.200074 0.567198 Si\n0.200074 0.567198 0.948136 Si\n0.051864 0.799926 0.432802 Si\n0.448136 0.299926 0.432802 Si\n0.932802 0.051864 0.700074 Si\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Li",
"Si"
],
"chemical_system": "K-Li-Si",
"density": 1.7375508262316541,
"density_atomic": 0.03313201468740828,
"volume": 1931.6664140053942,
"volume_molar": 18.176198510163935,
"formula_full": "K28 Li4 Si32",
"formula_reduced": "K7LiSi8",
"formula_anonymous": "AB7C8",
"energy_above_hull": 1.4929690499999997,
"spacegroup": 205
},
{
"id": "jvasp-112126",
"created_at": "2022-09-04T14:38:43.185858Z",
"updated_at": "2022-09-04T14:38:43.185874Z",
"structure_string": "H42 C22\n1.0\n6.025892 0.018949 0.253556\n2.905188 7.468771 0.507995\n-0.004236 -0.145276 10.463966\nH C\n42 22\ndirect\n0.539880 0.214857 0.486691 H\n0.228434 0.117528 0.616396 H\n0.621915 0.533161 0.318916 H\n0.378084 0.466838 0.681085 H\n0.366119 0.720087 0.275935 H\n0.633881 0.279912 0.724066 H\n0.567223 0.596359 0.155363 H\n0.432777 0.403641 0.844637 H\n0.017667 0.499844 0.120775 H\n0.771565 0.882472 0.383605 H\n0.227631 0.582527 0.041818 H\n0.040522 0.702085 0.167539 H\n0.959478 0.297914 0.832462 H\n0.098872 0.368734 0.362341 H\n0.901128 0.631265 0.637660 H\n0.040504 0.601315 0.372202 H\n0.959495 0.398685 0.627799 H\n0.289854 0.443227 0.448295 H\n0.710146 0.556772 0.551705 H\n0.772369 0.417473 0.958182 H\n0.538049 0.001440 0.641105 H\n0.982333 0.500156 0.879226 H\n0.346997 0.105218 0.770330 H\n0.461950 -0.001440 0.358896 H\n0.460120 0.785143 0.513309 H\n0.713561 0.340963 0.428490 H\n0.286439 0.659036 0.571510 H\n0.852308 0.112762 0.472258 H\n0.147692 0.887237 0.527743 H\n0.684808 0.687996 0.973480 H\n0.743078 0.956069 0.060230 H\n0.256921 0.043930 0.939771 H\n0.315191 0.312004 0.026521 H\n0.653002 0.894781 0.229671 H\n0.352615 0.911522 0.079718 H\n0.949386 0.062785 0.131132 H\n0.050614 0.937215 0.868869 H\n0.072502 0.019667 0.286232 H\n0.927498 0.980333 0.713769 H\n0.965156 0.240690 0.217654 H\n0.034844 0.759309 0.782347 H\n0.647385 0.088478 0.920282 H\n0.640563 0.970036 0.315505 C\n0.359437 0.029964 0.684495 C\n0.329020 0.467640 0.237015 C\n0.670980 0.532360 0.762985 C\n0.856244 0.433074 0.865328 C\n0.518271 0.415382 0.751657 C\n0.143755 0.566926 0.134672 C\n0.068827 0.884813 0.772935 C\n0.481728 0.584618 0.248344 C\n0.931173 0.115187 0.227065 C\n0.694114 0.211213 0.426463 C\n0.584281 0.049979 0.013469 C\n0.542307 0.780744 0.915615 C\n0.457693 0.219256 0.084385 C\n0.512121 0.725452 0.800068 C\n0.487879 0.274548 0.199932 C\n0.316754 0.852171 0.709533 C\n0.683246 0.147829 0.290467 C\n0.305886 0.788786 0.573538 C\n0.182983 0.469126 0.362745 C\n0.415719 0.950021 0.986531 C\n0.817017 0.530873 0.637255 C\n",
"nsites": 64,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.081490861114441,
"density_atomic": 0.13596454170634384,
"volume": 470.7109603489649,
"volume_molar": 4.429199469525383,
"formula_full": "H42 C22",
"formula_reduced": "H21C11",
"formula_anonymous": "A11B21",
"energy_above_hull": 4.8471503125,
"spacegroup": 2
},
{
"id": "jvasp-89051",
"created_at": "2022-09-04T14:36:20.530974Z",
"updated_at": "2022-09-04T14:36:20.531011Z",
"structure_string": "Ba4 Fe4 Si16 O40\n1.0\n7.587738 0.000000 0.000000\n-0.000000 7.587738 -0.000000\n0.000000 0.000000 16.266417\nBa Fe Si O\n4 4 16 40\ndirect\n0.250000 0.750000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.250000 0.250000 0.089352 Fe\n0.750000 0.750000 0.410648 Fe\n0.750000 0.750000 0.910649 Fe\n0.250000 0.250000 0.589352 Fe\n0.935301 0.517375 0.653904 Si\n0.564699 0.982626 0.653904 Si\n0.017375 0.435301 0.846096 Si\n0.517375 0.564699 0.653904 Si\n0.982626 0.935301 0.653904 Si\n0.435301 0.482626 0.846096 Si\n0.064699 0.017375 0.846096 Si\n0.482626 0.064699 0.846096 Si\n0.435301 0.017375 0.346096 Si\n0.982626 0.564699 0.153904 Si\n0.482626 0.435301 0.346096 Si\n0.017375 0.064699 0.346096 Si\n0.935301 0.982626 0.153904 Si\n0.564699 0.517375 0.153904 Si\n0.517375 0.935301 0.153904 Si\n0.064699 0.482626 0.346096 Si\n0.501706 0.721428 0.136074 O\n0.998295 0.778572 0.136074 O\n0.221428 0.001706 0.363926 O\n0.721428 0.998295 0.136074 O\n0.778572 0.501706 0.136074 O\n0.498295 0.221428 0.363926 O\n0.278572 0.498295 0.363926 O\n0.998295 0.721428 0.636074 O\n0.026750 0.386110 0.589304 O\n0.471793 0.528208 0.750000 O\n0.473250 0.113890 0.589304 O\n0.886110 0.526750 0.910696 O\n0.386110 0.473250 0.589304 O\n0.113890 0.026750 0.589304 O\n0.973250 0.886110 0.910696 O\n0.526750 0.613890 0.910696 O\n0.613890 0.973250 0.910696 O\n0.973250 0.613890 0.410696 O\n0.526750 0.886110 0.410696 O\n0.113890 0.473250 0.089304 O\n0.613890 0.526750 0.410696 O\n0.886110 0.973250 0.410696 O\n0.026750 0.113890 0.089304 O\n0.028207 0.971793 0.750000 O\n0.473250 0.386110 0.089304 O\n0.386110 0.026750 0.089304 O\n0.501706 0.778572 0.636074 O\n0.221428 0.498295 0.863926 O\n0.721428 0.501706 0.636074 O\n0.778572 0.998295 0.636074 O\n0.001706 0.221428 0.863926 O\n0.498295 0.278572 0.863926 O\n0.278572 0.001706 0.863926 O\n0.471793 0.971793 0.250000 O\n0.528208 0.471793 0.250000 O\n0.971793 0.028207 0.250000 O\n0.028207 0.528208 0.250000 O\n0.528208 0.028207 0.750000 O\n0.001706 0.278572 0.363926 O\n0.971793 0.471793 0.750000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Si",
"O"
],
"chemical_system": "Ba-Fe-O-Si",
"density": 3.3015637168093437,
"density_atomic": 0.06833818172871135,
"volume": 936.5189178440093,
"volume_molar": 8.812263668217968,
"formula_full": "Ba4 Fe4 Si16 O40",
"formula_reduced": "BaFe(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy_above_hull": 2.934095679375,
"spacegroup": 130
},
{
"id": "jvasp-96791",
"created_at": "2022-09-04T14:36:16.345077Z",
"updated_at": "2022-09-04T14:36:16.345106Z",
"structure_string": "H40 C12 N4 Cl4 O4\n1.0\n5.244877 0.000000 0.000000\n-0.000000 7.394971 0.000000\n0.000000 0.000000 14.130869\nH C N Cl O\n40 12 4 4 4\ndirect\n0.794246 0.872777 0.563376 H\n0.273800 0.916712 0.077813 H\n0.773800 0.416712 0.422187 H\n0.726201 0.416712 0.922187 H\n0.032643 0.465764 0.145456 H\n0.226200 0.916712 0.577813 H\n0.967357 0.534236 0.854544 H\n0.967357 0.965764 0.854544 H\n0.939939 0.750000 0.994820 H\n0.205754 0.127223 0.436624 H\n0.560062 0.750000 0.494820 H\n0.216262 0.911085 0.705533 H\n0.060062 0.250000 0.005180 H\n0.783738 0.411085 0.294467 H\n0.447700 0.250000 0.218286 H\n0.705755 0.872777 0.063376 H\n0.947700 0.750000 0.281714 H\n0.283738 0.911085 0.205533 H\n0.294246 0.127223 0.936624 H\n0.794246 0.627223 0.563376 H\n0.205754 0.372777 0.436624 H\n0.032643 0.034236 0.145456 H\n0.294246 0.372777 0.936624 H\n0.726201 0.083288 0.922187 H\n0.052301 0.250000 0.718286 H\n0.226200 0.583288 0.577813 H\n0.467357 0.465764 0.645456 H\n0.532643 0.534236 0.354544 H\n0.773800 0.083288 0.422187 H\n0.783738 0.088915 0.294467 H\n0.439939 0.250000 0.505180 H\n0.552301 0.750000 0.781714 H\n0.216262 0.588915 0.705533 H\n0.716263 0.088915 0.794467 H\n0.705755 0.627223 0.063376 H\n0.467357 0.034236 0.645456 H\n0.273800 0.583288 0.077813 H\n0.283738 0.588915 0.205533 H\n0.716263 0.411085 0.794467 H\n0.532643 0.965764 0.354544 H\n0.160179 0.916663 0.143076 C\n0.322054 0.250000 0.440983 C\n0.839821 0.416663 0.856924 C\n0.160179 0.583337 0.143076 C\n0.660179 0.416663 0.356924 C\n0.177947 0.250000 0.940983 C\n0.822054 0.750000 0.059017 C\n0.839821 0.083337 0.856924 C\n0.660179 0.083337 0.356924 C\n0.677947 0.750000 0.559017 C\n0.339821 0.583337 0.643076 C\n0.339821 0.916663 0.643076 C\n0.501924 0.750000 0.642108 N\n0.998077 0.750000 0.142108 N\n0.001924 0.250000 0.857892 N\n0.498076 0.250000 0.357892 N\n0.856736 0.250000 0.602798 Cl\n0.356736 0.750000 0.897202 Cl\n0.643265 0.250000 0.102798 Cl\n0.143265 0.750000 0.397202 Cl\n0.331689 0.250000 0.277010 O\n0.831689 0.750000 0.222990 O\n0.668312 0.750000 0.722990 O\n0.168311 0.250000 0.777010 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O",
"density": 1.352129238494554,
"density_atomic": 0.11677216188120904,
"volume": 548.0758339055712,
"volume_molar": 5.157171592083953,
"formula_full": "H40 C12 N4 Cl4 O4",
"formula_reduced": "H10C3NClO",
"formula_anonymous": "ABCD3E10",
"energy_above_hull": 3.99963192609375,
"spacegroup": 62
},
{
"id": "jvasp-62179",
"created_at": "2022-09-04T14:36:19.680937Z",
"updated_at": "2022-09-04T14:36:19.680966Z",
"structure_string": "K4 Al4 H24 O8 F24\n1.0\n8.654457 -0.000000 -0.000000\n-0.000000 8.654457 0.000000\n0.000000 -0.000000 8.654457\nK Al H O F\n4 4 24 8 24\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.300576 0.297689 0.637880 H\n0.199424 0.702311 0.137880 H\n0.862120 0.699424 0.797689 H\n0.362120 0.800576 0.202311 H\n0.202311 0.362120 0.800576 H\n0.137880 0.199424 0.702311 H\n0.797689 0.862120 0.699424 H\n0.800576 0.202311 0.362120 H\n0.297689 0.637880 0.300576 H\n0.637880 0.300576 0.297689 H\n0.699424 0.797689 0.862120 H\n0.702311 0.137880 0.199424 H\n0.702311 0.362120 0.699424 H\n0.797689 0.637880 0.199424 H\n0.202311 0.137880 0.300576 H\n0.862120 0.800576 0.297689 H\n0.362120 0.699424 0.702311 H\n0.637880 0.199424 0.797689 H\n0.137880 0.300576 0.202311 H\n0.800576 0.297689 0.862120 H\n0.699424 0.702311 0.362120 H\n0.199424 0.797689 0.637880 H\n0.300576 0.202311 0.137880 H\n0.297689 0.862120 0.800576 H\n0.303733 0.696267 0.196267 O\n0.196267 0.303733 0.696267 O\n0.696267 0.196267 0.303733 O\n0.803733 0.803733 0.803733 O\n0.696267 0.303733 0.803733 O\n0.803733 0.696267 0.303733 O\n0.303733 0.803733 0.696267 O\n0.196267 0.196267 0.196267 O\n0.802201 0.951885 0.559291 F\n0.197799 0.451885 0.940710 F\n0.048115 0.059291 0.697799 F\n0.548115 0.440710 0.302201 F\n0.451885 0.940710 0.197799 F\n0.951885 0.559291 0.802201 F\n0.059291 0.697799 0.048115 F\n0.440710 0.302201 0.548115 F\n0.940710 0.197799 0.451885 F\n0.559291 0.802201 0.951885 F\n0.302201 0.951885 0.940710 F\n0.059291 0.802201 0.548115 F\n0.802201 0.548115 0.059291 F\n0.197799 0.048115 0.440710 F\n0.951885 0.940710 0.302201 F\n0.451885 0.559291 0.697799 F\n0.548115 0.059291 0.802201 F\n0.048115 0.440710 0.197799 F\n0.940710 0.302201 0.951885 F\n0.559291 0.697799 0.451885 F\n0.440710 0.197799 0.048115 F\n0.302201 0.548115 0.440710 F\n0.697799 0.451885 0.559291 F\n0.697799 0.048115 0.059291 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"K",
"Al",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-K-O",
"density": 2.2350051564128695,
"density_atomic": 0.09873258336773105,
"volume": 648.2155922288694,
"volume_molar": 6.099446155045334,
"formula_full": "K4 Al4 H24 O8 F24",
"formula_reduced": "KAlH6(OF3)2",
"formula_anonymous": "ABC2D6E6",
"energy_above_hull": 1.4352562184375,
"spacegroup": 205
},
{
"id": "jvasp-98241",
"created_at": "2022-09-04T14:36:04.966345Z",
"updated_at": "2022-09-04T14:36:04.966372Z",
"structure_string": "K16 Al16 O32\n1.0\n5.434692 0.000000 0.000000\n0.000000 10.914780 0.000000\n0.000000 0.000000 15.526966\nK Al O\n16 16 32\ndirect\n0.295483 0.261555 0.315228 K\n0.755144 0.010788 0.061679 K\n0.255144 0.489212 0.938321 K\n0.244856 0.510788 0.438321 K\n0.744856 0.989212 0.561679 K\n0.244856 0.989212 0.938321 K\n0.744856 0.510788 0.061679 K\n0.755144 0.489212 0.561679 K\n0.795483 0.238445 0.684773 K\n0.795483 0.261555 0.184773 K\n0.295483 0.238445 0.815228 K\n0.204516 0.761555 0.315228 K\n0.704516 0.738445 0.684773 K\n0.204516 0.738445 0.815228 K\n0.704516 0.761555 0.184773 K\n0.255144 0.010788 0.438321 K\n0.758322 0.492149 0.811317 Al\n0.741677 0.507851 0.311317 Al\n0.241677 0.992149 0.688683 Al\n0.741677 0.992149 0.811317 Al\n0.241677 0.507851 0.188683 Al\n0.258323 0.492149 0.688683 Al\n0.758322 0.007851 0.311317 Al\n0.719220 0.762432 0.436197 Al\n0.780779 0.237568 0.936197 Al\n0.219220 0.737568 0.563803 Al\n0.719220 0.737568 0.936197 Al\n0.219220 0.762432 0.063803 Al\n0.280780 0.237568 0.563803 Al\n0.258323 0.007851 0.188683 Al\n0.280780 0.262432 0.063803 Al\n0.780779 0.262432 0.436197 Al\n0.551229 0.483369 0.220300 O\n0.429490 0.789609 0.484715 O\n0.051229 0.016631 0.779700 O\n0.448771 0.983369 0.279700 O\n0.948771 0.516631 0.720301 O\n0.448771 0.516631 0.779700 O\n0.948771 0.983369 0.220300 O\n0.551229 0.016631 0.720301 O\n0.051229 0.483369 0.279700 O\n0.808399 0.158928 0.349202 O\n0.308399 0.341072 0.650799 O\n0.191600 0.658928 0.150798 O\n0.691600 0.841072 0.849202 O\n0.191600 0.841072 0.650799 O\n0.691600 0.658928 0.349202 O\n0.070510 0.210391 0.984715 O\n0.808399 0.341072 0.849202 O\n0.669513 0.403862 0.395235 O\n0.169514 0.096138 0.604765 O\n0.330486 0.903862 0.104765 O\n0.830486 0.596138 0.895235 O\n0.330486 0.596138 0.604765 O\n0.830486 0.903862 0.395235 O\n0.669513 0.096138 0.895235 O\n0.169514 0.403862 0.104765 O\n0.070510 0.289609 0.484715 O\n0.570510 0.210391 0.515286 O\n0.929489 0.789609 0.015286 O\n0.429490 0.710391 0.984715 O\n0.929489 0.710391 0.515286 O\n0.570510 0.289609 0.015286 O\n0.308399 0.158928 0.150798 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Al",
"O"
],
"chemical_system": "Al-K-O",
"density": 2.829221724568597,
"density_atomic": 0.06948698193896016,
"volume": 921.0358287861729,
"volume_molar": 8.66657407180249,
"formula_full": "K16 Al16 O32",
"formula_reduced": "KAlO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6814844500000001,
"spacegroup": 61
},
{
"id": "jvasp-98457",
"created_at": "2022-09-04T14:36:04.817514Z",
"updated_at": "2022-09-04T14:36:04.817541Z",
"structure_string": "Sm16 Si8 Se12 O28\n1.0\n10.126763 -0.011855 -4.582749\n-5.909419 9.210297 -1.949936\n-0.007606 0.011855 11.115433\nSm Si Se O\n16 8 12 28\ndirect\n0.010750 0.344063 0.333313 Sm\n0.989249 0.333313 0.822562 Sm\n0.095135 0.047568 0.297568 Sm\n0.250000 0.297568 0.702432 Sm\n0.250000 0.952433 0.047567 Sm\n0.904864 0.952433 0.702431 Sm\n0.750000 0.702432 0.297567 Sm\n0.749999 0.047568 0.952432 Sm\n0.404864 0.702433 0.952432 Sm\n0.010750 0.666688 0.177437 Sm\n0.489249 0.666688 0.655936 Sm\n0.489249 0.822563 0.333312 Sm\n0.989249 0.655937 0.666687 Sm\n0.510750 0.177438 0.666687 Sm\n0.510750 0.333313 0.344063 Sm\n0.595135 0.297567 0.047567 Sm\n0.125635 0.906887 0.532520 Si\n0.374365 0.467479 0.093114 Si\n0.625634 0.093114 0.218748 Si\n0.874365 0.093114 0.467479 Si\n0.874365 0.781252 0.906885 Si\n0.125635 0.218749 0.093114 Si\n0.374365 0.906887 0.781251 Si\n0.625634 0.532521 0.906885 Si\n0.645357 0.000000 0.645357 Se\n0.354642 0.354642 0.500000 Se\n0.145358 0.645358 -0.000000 Se\n0.145358 0.500000 0.645357 Se\n0.645357 0.645358 0.499999 Se\n0.854642 0.354642 -0.000000 Se\n0.854642 0.500000 0.354642 Se\n0.250000 0.625000 0.375000 Se\n0.750000 0.375000 0.624999 Se\n0.750000 0.875000 0.124999 Se\n0.354642 0.000000 0.354642 Se\n0.250000 0.125000 0.875000 Se\n0.978792 0.169095 0.647888 O\n0.521207 0.169095 0.190302 O\n0.521207 0.352112 0.830904 O\n0.978792 0.809697 0.830904 O\n0.478793 0.647888 0.169095 O\n0.478793 0.830905 0.809697 O\n0.021207 0.830905 0.352111 O\n0.770766 0.920230 0.431040 O\n0.250000 0.858063 0.608062 O\n0.750000 0.608063 0.858062 O\n0.750000 0.141937 0.391937 O\n0.021207 0.190303 0.169095 O\n0.729233 0.160274 0.149463 O\n0.489188 0.568959 0.839725 O\n0.010811 0.850537 0.079770 O\n0.989188 0.149463 0.920229 O\n0.510811 0.431041 0.160274 O\n0.510811 0.079770 0.850536 O\n0.989188 0.839726 0.568958 O\n0.770766 0.850537 0.839725 O\n0.229233 0.079770 0.568959 O\n0.270767 0.839726 0.850536 O\n0.270767 0.431042 0.920229 O\n0.229233 0.149463 0.160274 O\n0.010811 0.160275 0.431041 O\n0.489188 0.920230 0.149463 O\n0.729233 0.568959 0.079770 O\n0.250000 0.391938 0.141937 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sm",
"Si",
"Se",
"O"
],
"chemical_system": "O-Se-Si-Sm",
"density": 6.451709037865443,
"density_atomic": 0.06176430726287385,
"volume": 1036.1971636403346,
"volume_molar": 9.750195585241952,
"formula_full": "Sm16 Si8 Se12 O28",
"formula_reduced": "Sm4Si2Se3O7",
"formula_anonymous": "A2B3C4D7",
"energy_above_hull": 2.42034045625,
"spacegroup": 141
},
{
"id": "jvasp-96971",
"created_at": "2022-09-04T14:36:30.729740Z",
"updated_at": "2022-09-04T14:36:30.729772Z",
"structure_string": "Ag8 N24 O32\n1.0\n5.737896 -0.000000 0.000000\n-0.000000 9.489182 0.000000\n0.000000 0.000000 14.086351\nAg N O\n8 24 32\ndirect\n0.071263 0.409572 0.636158 Ag\n0.928738 0.909572 0.863842 Ag\n0.571264 0.090428 0.363842 Ag\n0.571264 0.409572 0.863842 Ag\n0.071263 0.090428 0.136158 Ag\n0.428737 0.590427 0.136158 Ag\n0.928738 0.590427 0.363842 Ag\n0.428737 0.909572 0.636158 Ag\n0.149025 0.851146 0.460506 N\n0.087265 0.691899 0.870172 N\n0.573746 0.911146 0.196371 N\n0.649026 0.648853 0.539494 N\n0.926255 0.411146 0.196371 N\n0.087265 0.808101 0.370172 N\n0.573746 0.588853 0.696371 N\n0.412735 0.191899 0.870172 N\n0.850975 0.351146 0.039494 N\n0.587265 0.691899 0.629828 N\n0.912736 0.308101 0.129828 N\n0.149025 0.648853 0.960506 N\n0.850975 0.148854 0.539494 N\n0.587265 0.808101 0.129828 N\n0.426255 0.411146 0.303628 N\n0.426255 0.088853 0.803628 N\n0.073745 0.911146 0.303628 N\n0.350975 0.351146 0.460506 N\n0.073745 0.588853 0.803628 N\n0.926255 0.088853 0.696371 N\n0.412735 0.308101 0.370172 N\n0.912736 0.191899 0.629828 N\n0.350975 0.148854 0.960506 N\n0.649026 0.851146 0.039494 N\n0.746993 0.035016 0.523740 O\n0.583866 0.632670 0.781162 O\n0.540262 0.038336 0.177109 O\n0.916136 0.367330 0.281162 O\n0.611905 0.738407 0.477087 O\n0.388096 0.261593 0.522912 O\n0.611905 0.761593 0.977087 O\n0.416135 0.367330 0.218838 O\n0.459739 0.961664 0.822891 O\n0.753008 0.535015 0.523740 O\n0.959739 0.538336 0.177109 O\n0.753008 0.964984 0.023740 O\n0.416135 0.132670 0.718838 O\n0.888097 0.261593 0.977087 O\n0.246993 0.464984 0.476260 O\n0.246993 0.035016 0.976260 O\n0.540262 0.461664 0.677109 O\n0.111904 0.761593 0.522912 O\n0.959739 0.961664 0.677109 O\n0.459739 0.538336 0.322891 O\n0.746993 0.464984 0.023740 O\n0.040262 0.461664 0.822891 O\n0.040262 0.038336 0.322891 O\n0.253008 0.535015 0.976260 O\n0.888097 0.238407 0.477087 O\n0.083865 0.867330 0.218838 O\n0.388096 0.238407 0.022912 O\n0.111904 0.738407 0.022912 O\n0.916136 0.132670 0.781162 O\n0.583866 0.867330 0.281162 O\n0.083865 0.632670 0.718838 O\n0.253008 0.964984 0.476260 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ag",
"N",
"O"
],
"chemical_system": "Ag-N-O",
"density": 3.7045996847685876,
"density_atomic": 0.08344494244393964,
"volume": 766.9727861936841,
"volume_molar": 7.21690324616836,
"formula_full": "Ag8 N24 O32",
"formula_reduced": "AgN3O4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 3.621111376250001,
"spacegroup": 61
},
{
"id": "jvasp-97328",
"created_at": "2022-09-04T14:36:02.397288Z",
"updated_at": "2022-09-04T14:36:02.397313Z",
"structure_string": "K8 Si8 Sb8 O40\n1.0\n6.522980 0.000000 0.000000\n0.000000 10.746569 0.000000\n0.000000 0.000000 13.123108\nK Si Sb O\n8 8 8 40\ndirect\n0.804066 0.062139 0.607414 K\n0.304066 0.562139 0.892587 K\n0.695934 0.062139 0.107414 K\n0.774269 0.307917 0.382074 K\n0.274269 0.807917 0.117927 K\n0.725730 0.307917 0.882074 K\n0.225731 0.807917 0.617927 K\n0.195934 0.562139 0.392587 K\n0.004086 0.001341 0.318641 Si\n0.824815 0.750722 0.000510 Si\n0.324816 0.250722 0.499491 Si\n0.675184 0.750722 0.500510 Si\n0.175184 0.250722 -0.000510 Si\n0.504086 0.501341 0.181359 Si\n0.495914 0.001341 0.818641 Si\n0.995914 0.501341 0.681359 Si\n0.500811 0.001332 0.381830 Sb\n0.753739 0.749599 0.252895 Sb\n0.246261 0.249599 0.747105 Sb\n0.746261 0.749599 0.752895 Sb\n0.253739 0.249599 0.247105 Sb\n0.000811 0.501332 0.118170 Sb\n-0.000811 0.001332 0.881830 Sb\n0.499189 0.501332 0.618170 Sb\n0.198710 0.973516 0.393982 O\n0.325558 0.232300 0.098364 O\n0.825558 0.732300 0.401636 O\n0.174442 0.232300 0.598364 O\n0.681318 0.766519 0.102427 O\n0.318682 0.266519 0.897573 O\n0.818682 0.766519 0.602427 O\n0.181318 0.266519 0.397573 O\n0.530429 0.874821 0.272481 O\n0.533536 0.877422 0.492487 O\n0.469571 0.374821 0.727519 O\n0.969571 0.874821 0.772481 O\n0.030429 0.374821 0.227519 O\n0.482446 0.131897 0.274321 O\n0.517554 0.631897 0.725679 O\n0.017554 0.131897 0.774321 O\n0.982446 0.631897 0.225679 O\n0.957907 0.886203 0.239292 O\n0.042093 0.386203 0.760708 O\n0.542093 0.886203 0.739292 O\n0.457907 0.386203 0.260708 O\n0.042805 0.117228 0.238478 O\n0.957195 0.617228 0.761522 O\n0.033536 0.377422 0.007513 O\n0.457195 0.117228 0.738478 O\n0.542805 0.617228 0.261522 O\n0.801290 0.473516 0.606018 O\n0.301290 0.973516 0.893982 O\n0.698710 0.473516 0.106018 O\n0.806919 0.033186 0.391804 O\n0.193081 0.533186 0.608197 O\n0.693081 0.033186 0.891804 O\n0.306919 0.533186 0.108196 O\n0.487678 0.134858 0.488235 O\n0.512322 0.634858 0.511765 O\n0.012322 0.134858 0.988235 O\n0.987678 0.634858 0.011765 O\n0.466464 0.377422 0.507513 O\n0.674442 0.732300 0.901636 O\n0.966464 0.877422 0.992487 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Si",
"Sb",
"O"
],
"chemical_system": "K-O-Sb-Si",
"density": 3.883677826125578,
"density_atomic": 0.06957086330821191,
"volume": 919.9253388084039,
"volume_molar": 8.65612481092953,
"formula_full": "K8 Si8 Sb8 O40",
"formula_reduced": "KSiSbO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.0306375249999995,
"spacegroup": 33
},
{
"id": "jvasp-32781",
"created_at": "2022-09-04T14:37:51.357010Z",
"updated_at": "2022-09-04T14:37:51.357035Z",
"structure_string": "Al4 B12 H48\n1.0\n5.902817 0.000000 0.000000\n0.000000 5.902740 0.000000\n0.000000 0.000000 17.489135\nAl B H\n4 12 48\ndirect\n0.798701 0.833465 0.138037 Al\n0.298701 0.166535 0.861964 Al\n0.798701 0.666535 0.638037 Al\n0.298701 0.333465 0.361964 Al\n0.400468 0.508632 0.259035 B\n0.400468 0.991368 0.759035 B\n0.464533 0.043651 0.408846 B\n0.964533 0.543651 0.091154 B\n0.464533 0.456349 0.908846 B\n0.964533 0.956349 0.591154 B\n0.006516 0.039287 0.921128 B\n0.506516 0.960713 0.078872 B\n0.006516 0.460713 0.421128 B\n0.900468 0.491368 0.740965 B\n0.506516 0.539287 0.578872 B\n0.900468 0.008632 0.240965 B\n0.016360 0.002974 0.179665 H\n0.491464 0.244435 0.434091 H\n0.491464 0.255565 0.934092 H\n0.516404 0.424530 0.210276 H\n0.365842 0.424560 0.610041 H\n0.489231 0.912388 0.012538 H\n0.692575 0.432210 0.585727 H\n0.989231 0.412388 0.487462 H\n0.489231 0.587612 0.512538 H\n0.830770 0.449310 0.050171 H\n0.016360 0.497026 0.679665 H\n0.991465 0.755565 0.565909 H\n0.512601 0.773446 0.114951 H\n0.726807 0.617330 0.735765 H\n0.512601 0.726554 0.614951 H\n0.880417 0.949721 0.658358 H\n0.380417 0.449721 0.841643 H\n0.226807 0.117330 0.764235 H\n0.880417 0.550279 0.158358 H\n0.192575 0.567790 0.414273 H\n0.152240 0.469517 0.099317 H\n0.833378 0.199488 0.248145 H\n0.016403 0.924530 0.289724 H\n0.865843 0.924560 0.889960 H\n0.333378 0.800512 0.751855 H\n0.012601 0.226554 0.885049 H\n0.152240 0.030483 0.599317 H\n0.192575 0.932210 0.914274 H\n0.516360 0.502974 0.320335 H\n0.833378 0.300512 0.748145 H\n0.692575 0.067790 0.085727 H\n0.726807 0.882670 0.235765 H\n0.012601 0.273446 0.385049 H\n0.226807 0.382670 0.264235 H\n0.330770 0.550690 0.949829 H\n0.333378 0.699488 0.251855 H\n0.365842 0.075440 0.110041 H\n0.989231 0.087612 0.987462 H\n0.652240 0.969517 0.400683 H\n0.516404 0.075470 0.710276 H\n0.380417 0.050279 0.341642 H\n0.016403 0.575470 0.789724 H\n0.865843 0.575440 0.389959 H\n0.330770 0.949310 0.449829 H\n0.830770 0.050690 0.550171 H\n0.652240 0.530483 0.900683 H\n0.516360 0.997026 0.820336 H\n0.991465 0.744435 0.065909 H\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Al",
"B",
"H"
],
"chemical_system": "Al-B-H",
"density": 0.7794593330382318,
"density_atomic": 0.10502644618649001,
"volume": 609.3703283681381,
"volume_molar": 5.7339279568755455,
"formula_full": "Al4 B12 H48",
"formula_reduced": "Al(BH4)3",
"formula_anonymous": "AB3C12",
"energy_above_hull": 3.580274409375,
"spacegroup": 33
},
{
"id": "jvasp-96852",
"created_at": "2022-09-04T14:36:05.751470Z",
"updated_at": "2022-09-04T14:36:05.751495Z",
"structure_string": "V8 In8 Cu8 O40\n1.0\n6.218828 0.000000 0.000000\n0.000000 8.490461 -2.538691\n0.000000 0.010523 15.378040\nV In Cu O\n8 8 8 40\ndirect\n0.153483 0.069602 0.147621 V\n0.653483 0.930398 0.352379 V\n0.846517 0.930397 0.852379 V\n0.346517 0.069602 0.647621 V\n0.874064 0.323932 0.646825 V\n0.625937 0.323932 0.146825 V\n0.125936 0.676067 0.353175 V\n0.374064 0.676067 0.853175 V\n0.880726 0.624408 0.953173 In\n0.380726 0.375592 0.546827 In\n0.619274 0.624408 0.453173 In\n0.610413 0.296460 0.848144 In\n0.110413 0.703539 0.651855 In\n0.889587 0.296461 0.348145 In\n0.119274 0.375592 0.046827 In\n0.389587 0.703539 0.151856 In\n0.388426 0.286476 0.336222 Cu\n0.888426 0.713524 0.163778 Cu\n0.647361 0.933986 0.066192 Cu\n0.611575 0.713523 0.663778 Cu\n0.852640 0.933986 0.566192 Cu\n0.147361 0.066014 0.433808 Cu\n0.352639 0.066013 0.933808 Cu\n0.111574 0.286476 0.836222 Cu\n0.375963 0.721829 0.748530 O\n0.846577 0.766217 0.752624 O\n0.624038 0.278171 0.251470 O\n0.605411 0.370358 0.433783 O\n0.425021 0.028246 0.349269 O\n0.090679 0.447616 0.633986 O\n0.394589 0.629642 0.566217 O\n0.638085 0.420234 0.643390 O\n0.138085 0.579766 0.856610 O\n0.346577 0.233782 0.747376 O\n0.328277 0.286936 0.929484 O\n0.345909 0.137028 0.550573 O\n0.653423 0.766218 0.252624 O\n0.409321 0.447616 0.133986 O\n0.875695 0.055376 0.356672 O\n0.925021 0.971754 0.150731 O\n0.117515 0.849465 0.437664 O\n0.171723 0.286937 0.429484 O\n0.590679 0.552383 0.866014 O\n0.074980 0.028246 0.849269 O\n0.154091 0.137028 0.050573 O\n0.375694 0.944623 0.143328 O\n0.882485 0.150534 0.562336 O\n0.624306 0.055376 0.856672 O\n0.124306 0.944623 0.643328 O\n0.124037 0.721829 0.248530 O\n0.828277 0.713063 0.570516 O\n0.617516 0.150534 0.062336 O\n0.654091 0.862971 0.449427 O\n0.105411 0.629642 0.066217 O\n0.894590 0.370357 0.933783 O\n0.861916 0.420234 0.143390 O\n0.574980 0.971754 0.650731 O\n0.845909 0.862971 0.949427 O\n0.671723 0.713063 0.070516 O\n0.909321 0.552383 0.366014 O\n0.361916 0.579766 0.356610 O\n0.153423 0.233782 0.247376 O\n0.875963 0.278170 0.751470 O\n0.382485 0.849465 0.937664 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"V",
"In",
"Cu",
"O"
],
"chemical_system": "Cu-In-O-V",
"density": 5.059328302076763,
"density_atomic": 0.07880437357392754,
"volume": 812.1376656837538,
"volume_molar": 7.6418864675709175,
"formula_full": "V8 In8 Cu8 O40",
"formula_reduced": "VInCuO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.032521515,
"spacegroup": 14
}
]
}