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=97",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=95",
"results": [
{
"id": "jvasp-89025",
"created_at": "2022-09-04T14:35:41.382962Z",
"updated_at": "2022-09-04T14:35:41.382978Z",
"structure_string": "Na8 Si8 Se20\n1.0\n9.407271 0.017164 -0.000000\n-0.142015 9.406214 -0.000000\n-0.000000 -0.000000 10.910855\nNa Si Se\n8 8 20\ndirect\n0.073313 0.417632 0.750000 Na\n0.926687 0.582368 0.250000 Na\n0.417632 0.073313 0.750000 Na\n0.582369 0.926686 0.250000 Na\n0.149015 0.850984 0.500000 Na\n0.850985 0.149015 0.000000 Na\n0.850985 0.149015 0.500000 Na\n0.149015 0.850984 0.000000 Na\n0.254294 0.254294 0.080618 Si\n0.745706 0.745705 0.580618 Si\n0.254294 0.254294 0.419382 Si\n0.745706 0.745705 0.919381 Si\n0.410366 0.682677 0.750000 Si\n0.317323 0.589634 0.250000 Si\n0.682678 0.410365 0.750000 Si\n0.589634 0.317322 0.250000 Si\n0.208594 0.496628 0.075354 Se\n0.496628 0.208594 0.075354 Se\n0.503372 0.791405 0.575354 Se\n0.208594 0.496628 0.424646 Se\n0.791406 0.503371 0.924645 Se\n0.503372 0.791405 0.924645 Se\n0.496628 0.208594 0.424646 Se\n0.791406 0.503371 0.575354 Se\n0.150254 0.150254 0.250000 Se\n0.178539 0.725607 0.750000 Se\n0.155665 0.155665 0.914719 Se\n0.844335 0.844334 0.414719 Se\n0.155665 0.155665 0.585280 Se\n0.844335 0.844334 0.085280 Se\n0.725607 0.178538 0.750000 Se\n0.274393 0.821461 0.250000 Se\n0.440960 0.440960 0.750000 Se\n0.821461 0.274392 0.250000 Se\n0.849746 0.849745 0.750000 Se\n0.559040 0.559039 0.250000 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Si",
"Se"
],
"chemical_system": "Na-Se-Si",
"density": 3.4187944993454553,
"density_atomic": 0.037286639419309334,
"volume": 965.4932855482001,
"volume_molar": 16.150934634461485,
"formula_full": "Na8 Si8 Se20",
"formula_reduced": "Na2Si2Se5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 1.4708146703703702,
"spacegroup": 63
},
{
"id": "jvasp-97502",
"created_at": "2022-09-04T14:35:49.104180Z",
"updated_at": "2022-09-04T14:35:49.104214Z",
"structure_string": "H12 Cl4 O20\n1.0\n8.812547 0.000000 0.000000\n0.000000 5.389684 -0.000000\n0.000000 0.000000 7.170204\nH Cl O\n12 4 20\ndirect\n0.177970 0.900272 0.064487 H\n0.177970 0.599727 0.064487 H\n0.285360 0.749999 0.214581 H\n0.785360 0.749999 0.285418 H\n0.677970 0.599727 0.435513 H\n0.677970 0.900272 0.435513 H\n0.714640 0.250000 0.785418 H\n0.822030 0.099728 0.935512 H\n0.822030 0.400272 0.935512 H\n0.214640 0.250000 0.714581 H\n0.322030 0.400272 0.564487 H\n0.322030 0.099728 0.564487 H\n0.585082 0.749999 0.802900 Cl\n0.085081 0.749999 0.697100 Cl\n0.914919 0.250000 0.302900 Cl\n0.414919 0.250000 0.197100 Cl\n0.093219 0.528296 0.818316 O\n0.686842 0.749999 0.354522 O\n0.186841 0.749999 0.145478 O\n0.406782 0.028297 0.318316 O\n0.906782 0.471703 0.181684 O\n0.593219 0.528296 0.681684 O\n0.093219 0.971703 0.818316 O\n0.593219 0.971703 0.681684 O\n0.406782 0.471703 0.318316 O\n0.283027 0.250000 0.071349 O\n0.445092 0.749999 0.906771 O\n0.945092 0.749999 0.593229 O\n0.554909 0.250000 0.093229 O\n0.054909 0.250000 0.406771 O\n0.716973 0.749999 0.928651 O\n0.216973 0.749999 0.571348 O\n0.813159 0.250000 0.854522 O\n0.783027 0.250000 0.428651 O\n0.906782 0.028297 0.181684 O\n0.313159 0.250000 0.645478 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 2.3106556003032255,
"density_atomic": 0.10570760654079842,
"volume": 340.56205771819845,
"volume_molar": 5.69697958081732,
"formula_full": "H12 Cl4 O20",
"formula_reduced": "H3ClO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 2.5704068408333334,
"spacegroup": 62
},
{
"id": "jvasp-97832",
"created_at": "2022-09-04T14:35:46.778753Z",
"updated_at": "2022-09-04T14:35:46.778785Z",
"structure_string": "Ba12 B8 N16\n1.0\n4.262086 0.000000 0.000000\n0.000000 11.104663 0.000000\n0.000000 0.000000 14.832829\nBa B N\n12 8 16\ndirect\n0.903291 0.311996 0.386111 Ba\n0.096710 0.811996 0.113889 Ba\n0.596711 0.688004 0.886111 Ba\n0.773053 0.154932 0.092802 Ba\n0.273053 0.345068 0.907198 Ba\n0.226948 0.654932 0.407198 Ba\n0.726948 0.845068 0.592802 Ba\n0.651375 0.962143 0.329335 Ba\n0.151374 0.537857 0.670665 Ba\n0.348626 0.462143 0.170665 Ba\n0.848627 0.037857 0.829336 Ba\n0.403290 0.188004 0.613889 Ba\n0.596026 0.499886 0.520964 B\n0.096026 0.000114 0.479036 B\n0.903975 0.500113 0.020964 B\n0.403975 -0.000114 0.979037 B\n0.232853 0.858641 0.738528 B\n0.732854 0.641359 0.261472 B\n0.767148 0.358641 0.761472 B\n0.267147 0.141359 0.238528 B\n0.429802 0.399859 0.504674 N\n0.348819 0.966978 0.715270 N\n0.848820 0.533022 0.284730 N\n0.929803 0.100141 0.495326 N\n0.651182 0.466978 0.784730 N\n0.410139 0.245738 0.258362 N\n0.089861 0.754262 0.758363 N\n0.589862 0.745738 0.241638 N\n0.215527 0.889145 0.463235 N\n0.715527 0.610855 0.536765 N\n0.151181 0.033022 0.215270 N\n0.784474 0.389145 0.036765 N\n0.570199 0.899859 0.995326 N\n0.070198 0.600141 0.004674 N\n0.910140 0.254262 0.741638 N\n0.284474 0.110855 0.963235 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"B",
"N"
],
"chemical_system": "B-Ba-N",
"density": 4.632605825830688,
"density_atomic": 0.05128034270085383,
"volume": 702.0233895472892,
"volume_molar": 11.74356574629469,
"formula_full": "Ba12 B8 N16",
"formula_reduced": "Ba3(BN2)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.656415119629629,
"spacegroup": 19
},
{
"id": "jvasp-97604",
"created_at": "2022-09-04T14:35:44.224820Z",
"updated_at": "2022-09-04T14:35:44.224850Z",
"structure_string": "Ca2 Cu2 H8 C8 O16\n1.0\n6.449989 0.052914 0.000000\n-0.901024 7.249171 0.000000\n0.000000 0.000000 8.337046\nCa Cu H C O\n2 2 8 8 16\ndirect\n0.750000 -0.000000 0.136462 Ca\n0.250000 -0.000000 0.863538 Ca\n0.750000 0.499999 0.405196 Cu\n0.250000 0.500000 0.594805 Cu\n0.722825 0.847186 0.552689 H\n0.777176 0.152813 0.552689 H\n0.907134 0.433103 0.846414 H\n0.222825 0.847186 0.447311 H\n0.277176 0.152813 0.447311 H\n0.092867 0.566896 0.153586 H\n0.407134 0.433103 0.153586 H\n0.592867 0.566896 0.846414 H\n0.504018 0.318125 0.142765 C\n0.629767 0.191055 0.602437 C\n0.870234 0.808944 0.602437 C\n0.370234 0.808944 0.397564 C\n0.495983 0.681874 0.857235 C\n0.004018 0.318125 0.857235 C\n0.129767 0.191055 0.397564 C\n0.995983 0.681874 0.142765 C\n0.037505 0.805906 0.038919 O\n0.913899 0.644711 0.571321 O\n0.158739 0.314812 0.761702 O\n0.086101 0.355288 0.428680 O\n0.413899 0.644712 0.428680 O\n0.537505 0.805906 0.961081 O\n0.586101 0.355288 0.571321 O\n0.658739 0.314812 0.238298 O\n0.841261 0.685187 0.238298 O\n0.341261 0.685188 0.761702 O\n0.462496 0.194093 0.038919 O\n0.016766 0.075845 0.316090 O\n0.983235 0.924154 0.683910 O\n0.516766 0.075845 0.683910 O\n0.962496 0.194093 0.961081 O\n0.483235 0.924154 0.316090 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-Cu-H-O",
"density": 2.4144974381375124,
"density_atomic": 0.09225722199835147,
"volume": 390.2133537105992,
"volume_molar": 6.527554840213603,
"formula_full": "Ca2 Cu2 H8 C8 O16",
"formula_reduced": "CaCuH4(CO2)4",
"formula_anonymous": "ABC4D4E8",
"energy_above_hull": 3.623857159444444,
"spacegroup": 13
},
{
"id": "jvasp-96620",
"created_at": "2022-09-04T14:36:12.656843Z",
"updated_at": "2022-09-04T14:36:12.656868Z",
"structure_string": "Zn8 As4 H4 O20\n1.0\n8.337654 -0.000004 -0.000001\n-0.000004 8.627122 -0.000003\n0.000000 -0.000002 6.140007\nZn As H O\n8 4 4 20\ndirect\n0.500000 0.500000 0.747263 Zn\n-0.000000 0.000000 0.752738 Zn\n0.500000 0.500000 0.252738 Zn\n-0.000000 0.000000 0.247263 Zn\n0.634960 0.135669 0.500000 Zn\n0.365040 0.864332 0.500001 Zn\n0.134960 0.364332 0.000000 Zn\n0.865040 0.635669 0.000000 Zn\n0.748000 0.253501 0.000000 As\n0.252000 0.746499 0.000000 As\n0.247999 0.246500 0.500000 As\n0.752001 0.753502 0.500001 As\n0.781664 0.915585 0.000001 H\n0.218336 0.084415 0.000000 H\n0.718336 0.415585 0.500001 H\n0.281664 0.584415 0.500001 H\n0.394206 0.105876 0.500000 O\n0.769411 0.133781 0.223698 O\n0.230589 0.866220 0.223699 O\n0.730588 0.633780 0.723700 O\n0.269411 0.366220 0.723698 O\n0.230589 0.866219 0.776303 O\n0.769411 0.133782 0.776302 O\n0.605795 0.894124 0.500001 O\n0.105795 0.605876 0.000000 O\n0.432350 0.647859 0.000000 O\n0.890380 0.872039 0.000001 O\n0.109619 0.127962 0.000000 O\n0.390382 0.627963 0.500001 O\n0.609619 0.372039 0.500000 O\n0.932350 0.852141 0.500001 O\n0.067651 0.147859 0.500000 O\n0.730588 0.633780 0.276303 O\n0.567650 0.352141 0.000000 O\n0.894206 0.394125 0.000000 O\n0.269412 0.366219 0.276303 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-H-O-Zn",
"density": 4.312464881214043,
"density_atomic": 0.08151242737379474,
"volume": 441.65044717553786,
"volume_molar": 7.388003221133427,
"formula_full": "Zn8 As4 H4 O20",
"formula_reduced": "Zn2AsHO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.6573155611111112,
"spacegroup": 58
},
{
"id": "jvasp-26862",
"created_at": "2022-09-04T14:38:33.974086Z",
"updated_at": "2022-09-04T14:38:33.974115Z",
"structure_string": "Ti20 Si16\n1.0\n6.730288 0.000000 -0.000000\n0.000000 6.730288 0.000000\n-0.000000 -0.000000 12.216544\nTi Si\n20 16\ndirect\n0.995433 0.149672 0.621631 Ti\n0.829530 0.829530 0.500000 Ti\n0.670471 0.329530 0.750000 Ti\n0.170470 0.170470 0.000000 Ti\n0.655217 0.996896 0.281401 Ti\n0.344784 0.003104 0.781401 Ti\n0.996896 0.655217 0.718599 Ti\n0.496896 0.844784 0.031401 Ti\n0.503104 0.155217 0.531401 Ti\n0.844784 0.496896 0.968599 Ti\n0.329530 0.670471 0.250000 Ti\n0.003104 0.344784 0.218599 Ti\n0.850328 0.004567 0.878369 Ti\n0.149672 0.995433 0.378369 Ti\n0.004567 0.850328 0.121631 Ti\n0.504567 0.649672 0.628369 Ti\n0.495433 0.350328 0.128369 Ti\n0.649672 0.504567 0.371631 Ti\n0.350328 0.495433 0.871631 Ti\n0.155217 0.503104 0.468599 Ti\n0.705427 0.642006 0.171435 Si\n0.205427 0.857994 0.578564 Si\n0.794573 0.142006 0.078565 Si\n0.857994 0.205427 0.421435 Si\n0.142006 0.794573 0.921435 Si\n0.294573 0.357994 0.671435 Si\n0.698470 0.956569 0.686470 Si\n0.543431 0.198470 0.936470 Si\n0.956569 0.698470 0.313529 Si\n0.456569 0.801530 0.436470 Si\n0.801530 0.456569 0.563529 Si\n0.198470 0.543431 0.063529 Si\n0.043431 0.301530 0.813529 Si\n0.357994 0.294573 0.328565 Si\n0.301530 0.043431 0.186470 Si\n0.642006 0.705427 0.828564 Si\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ti",
"Si"
],
"chemical_system": "Si-Ti",
"density": 4.221214231702037,
"density_atomic": 0.06505592251181855,
"volume": 553.3700639393742,
"volume_molar": 9.256867826147532,
"formula_full": "Ti20 Si16",
"formula_reduced": "Ti5Si4",
"formula_anonymous": "A4B5",
"energy_above_hull": 4.083012896296297,
"spacegroup": 92
},
{
"id": "jvasp-88682",
"created_at": "2022-09-04T14:36:12.663097Z",
"updated_at": "2022-09-04T14:36:12.663128Z",
"structure_string": "Rb12 Na4 Pb4 O16\n1.0\n6.665532 0.000000 0.000000\n0.000000 10.246613 -4.115775\n0.000000 0.026834 11.172194\nRb Na Pb O\n12 4 4 16\ndirect\n0.620561 0.316966 0.892779 Rb\n0.679934 0.970254 0.330194 Rb\n0.179934 0.029745 0.169805 Rb\n0.879439 0.316966 0.392780 Rb\n0.887135 0.540765 0.185585 Rb\n0.112865 0.459234 0.814414 Rb\n0.820066 0.970254 0.830193 Rb\n0.612865 0.540765 0.685585 Rb\n0.120561 0.683033 0.607219 Rb\n0.379439 0.683033 0.107220 Rb\n0.320066 0.029745 0.669805 Rb\n0.387135 0.459234 0.314414 Rb\n0.619816 0.125378 0.109550 Na\n0.880184 0.125378 0.609549 Na\n0.119816 0.874622 0.390450 Na\n0.380184 0.874622 0.890449 Na\n0.853715 0.758947 0.009163 Pb\n0.146285 0.241052 0.990836 Pb\n0.353715 0.241052 0.490837 Pb\n0.646285 0.758947 0.509162 Pb\n0.991823 0.793857 0.188838 O\n0.617670 0.896823 0.049478 O\n0.075206 0.773823 0.880642 O\n0.508177 0.793857 0.688838 O\n0.424793 0.773823 0.380641 O\n0.882330 0.896822 0.549478 O\n0.382330 0.103177 0.950521 O\n0.735810 0.568535 0.942311 O\n0.924793 0.226176 0.119357 O\n0.575206 0.226176 0.619357 O\n0.008177 0.206142 0.811161 O\n0.117670 0.103177 0.450521 O\n0.235810 0.431465 0.557688 O\n0.264189 0.431465 0.057688 O\n0.764189 0.568535 0.442311 O\n0.491823 0.206142 0.311161 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Pb",
"O"
],
"chemical_system": "Na-O-Pb-Rb",
"density": 4.788126414489898,
"density_atomic": 0.047133543780916276,
"volume": 763.787254515242,
"volume_molar": 12.776762103846481,
"formula_full": "Rb12 Na4 Pb4 O16",
"formula_reduced": "Rb3NaPbO4",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.6797893133333333,
"spacegroup": 14
},
{
"id": "jvasp-87243",
"created_at": "2022-09-04T14:35:59.234541Z",
"updated_at": "2022-09-04T14:35:59.234560Z",
"structure_string": "Sr10 B6 Br2 O18\n1.0\n7.578758 0.000000 0.000000\n0.000000 8.217208 -2.901227\n-0.000000 0.033918 8.714269\nSr B Br O\n10 6 2 18\ndirect\n0.500000 0.757410 0.757409 Sr\n0.571114 0.266508 0.006657 Sr\n0.750000 0.363055 0.636945 Sr\n0.750000 0.635891 0.364109 Sr\n0.071114 0.733492 0.993343 Sr\n0.000000 0.242591 0.242590 Sr\n0.928886 0.993343 0.733492 Sr\n0.250000 0.636945 0.363055 Sr\n0.250000 0.364110 0.635891 Sr\n0.428886 0.006657 0.266508 Sr\n0.500000 0.372059 0.372059 B\n0.000000 0.627942 0.627941 B\n0.472277 0.593395 0.016180 B\n0.527724 0.016181 0.593395 B\n0.972277 0.406606 0.983820 B\n0.027723 0.983820 0.406605 B\n0.750000 0.938279 0.061721 Br\n0.250000 0.061722 0.938279 Br\n0.838990 0.694348 0.691486 O\n0.013425 0.516504 0.138191 O\n0.384490 0.735972 0.029409 O\n0.338990 0.305653 0.308514 O\n0.884490 0.264028 0.970591 O\n0.661011 0.308514 0.305652 O\n0.014026 0.442687 0.844475 O\n0.115511 0.970591 0.264028 O\n0.500000 0.510578 0.510578 O\n0.514026 0.557314 0.155524 O\n0.485974 0.155525 0.557314 O\n0.513425 0.483496 0.861809 O\n0.486575 0.861810 0.483496 O\n0.986576 0.138191 0.516504 O\n0.161011 0.691486 0.694348 O\n0.000000 0.489423 0.489422 O\n0.985974 0.844476 0.442686 O\n0.615511 0.029410 0.735972 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sr",
"B",
"Br",
"O"
],
"chemical_system": "B-Br-O-Sr",
"density": 4.243838801148533,
"density_atomic": 0.06624495535309238,
"volume": 543.4376068051721,
"volume_molar": 9.090716006828558,
"formula_full": "Sr10 B6 Br2 O18",
"formula_reduced": "Sr5B3BrO9",
"formula_anonymous": "AB3C5D9",
"energy_above_hull": 2.082214161388889,
"spacegroup": 20
},
{
"id": "jvasp-88043",
"created_at": "2022-09-04T14:36:17.966845Z",
"updated_at": "2022-09-04T14:36:17.966868Z",
"structure_string": "Li2 Ge4 P6 O24\n1.0\n7.235785 -0.026865 4.206706\n2.407566 6.823557 4.206706\n-0.038118 -0.026865 8.369677\nLi Ge P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500001 Li\n0.139897 0.139897 0.139897 Ge\n0.360103 0.360103 0.360104 Ge\n0.860103 0.860102 0.860105 Ge\n0.639897 0.639896 0.639898 Ge\n0.750000 0.461115 0.038885 P\n0.461115 0.038884 0.750001 P\n0.038885 0.750000 0.461116 P\n0.250000 0.538884 0.961117 P\n0.538884 0.961116 0.250001 P\n0.961115 0.249999 0.538886 P\n0.264040 0.055720 0.920166 O\n0.555721 0.764040 0.420166 O\n0.944279 0.079833 0.735961 O\n0.079835 0.735959 0.944280 O\n0.735959 0.944279 0.079835 O\n0.235960 0.579834 0.444280 O\n0.579834 0.444279 0.235960 O\n0.444279 0.235959 0.579835 O\n0.055721 0.920166 0.264041 O\n0.920165 0.264040 0.055722 O\n0.871931 0.697341 0.493432 O\n0.128069 0.302658 0.506570 O\n0.493430 0.871931 0.697342 O\n0.006570 0.802659 0.628069 O\n0.802659 0.628069 0.006571 O\n0.628069 0.006569 0.802660 O\n0.420166 0.555720 0.764042 O\n0.302659 0.506570 0.128069 O\n0.506570 0.128068 0.302659 O\n0.993430 0.197340 0.371932 O\n0.197341 0.371930 0.993431 O\n0.371931 0.993430 0.197342 O\n0.697341 0.493429 0.871932 O\n0.764040 0.420165 0.555722 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ge",
"P",
"O"
],
"chemical_system": "Ge-Li-O-P",
"density": 3.494610927783325,
"density_atomic": 0.08665758311716157,
"volume": 415.4281564872146,
"volume_molar": 6.949352316759206,
"formula_full": "Li2 Ge4 P6 O24",
"formula_reduced": "LiGe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy_above_hull": 2.686704466666667,
"spacegroup": 167
},
{
"id": "jvasp-88107",
"created_at": "2022-09-04T14:36:04.514748Z",
"updated_at": "2022-09-04T14:36:04.514775Z",
"structure_string": "Si12 O24\n1.0\n6.859275 0.000000 0.000000\n-3.429638 5.940307 -0.000000\n-0.000000 0.000000 13.574429\nSi O\n12 24\ndirect\n0.176540 0.772460 0.048717 Si\n0.227540 0.823460 0.284617 Si\n0.404080 0.227540 0.951283 Si\n0.595919 0.772460 0.951283 Si\n0.823459 0.595920 0.617950 Si\n0.176540 0.404081 0.617950 Si\n0.823459 0.227540 0.048717 Si\n0.772459 0.176541 0.284617 Si\n0.227540 0.404081 0.382050 Si\n0.595919 0.823460 0.715383 Si\n0.772459 0.595920 0.382050 Si\n0.404080 0.176541 0.715383 Si\n0.817418 0.817419 0.666667 O\n0.605654 0.394345 0.666667 O\n0.182582 -0.000000 0.000000 O\n0.211310 0.605655 0.333333 O\n0.812857 0.187142 0.166667 O\n0.187142 0.812858 0.166667 O\n0.605654 0.211310 0.000000 O\n0.500000 0.500000 0.362711 O\n0.500000 -0.000000 0.303955 O\n-0.000000 0.500000 0.029378 O\n0.394345 0.605655 0.666667 O\n0.394345 0.788691 0.000000 O\n0.187142 0.374285 0.500000 O\n0.182582 0.182582 0.666667 O\n0.500000 -0.000000 0.696045 O\n0.500000 0.500000 0.970622 O\n0.625715 0.812858 0.833333 O\n0.788690 0.394345 0.333333 O\n-0.000000 0.817419 0.333333 O\n-0.000000 0.500000 0.637289 O\n-0.000000 0.182582 0.333333 O\n0.812857 0.625715 0.500000 O\n0.817418 -0.000000 0.000000 O\n0.374285 0.187142 0.833333 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.1646250201663677,
"density_atomic": 0.06508693569816686,
"volume": 553.1063893827455,
"volume_molar": 9.252457033661841,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4826052,
"spacegroup": 181
},
{
"id": "jvasp-23046",
"created_at": "2022-09-04T14:38:03.487644Z",
"updated_at": "2022-09-04T14:38:03.487671Z",
"structure_string": "Zr8 Co16 P12\n1.0\n6.066459 -10.507414 -0.000000\n6.066459 10.507414 0.000000\n-0.000000 0.000000 3.675379\nZr Co P\n8 16 12\ndirect\n0.556505 0.556505 0.000000 Zr\n0.000000 0.443496 0.000000 Zr\n0.443496 0.000000 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.176930 0.176930 0.500000 Zr\n0.000000 0.823070 0.500000 Zr\n0.823070 0.000000 0.500000 Zr\n0.723047 0.723047 0.500000 Co\n0.178969 0.371853 0.000000 Co\n0.276953 0.000000 0.500000 Co\n0.000000 0.276953 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.873797 0.518411 0.500000 Co\n0.481590 0.355387 0.500000 Co\n0.644613 0.126203 0.500000 Co\n0.126203 0.644613 0.500000 Co\n0.518411 0.873797 0.500000 Co\n0.807115 0.628147 0.000000 Co\n0.821032 0.192885 0.000000 Co\n0.371853 0.178969 0.000000 Co\n0.192885 0.821032 0.000000 Co\n0.628147 0.807115 0.000000 Co\n0.355387 0.481590 0.500000 Co\n0.175604 0.000000 0.000000 P\n0.000000 0.175604 0.000000 P\n0.307787 0.826086 0.500000 P\n0.173914 0.481701 0.500000 P\n0.481701 0.173914 0.500000 P\n0.000000 0.653988 0.000000 P\n0.692213 0.518300 0.500000 P\n0.653988 0.000000 0.000000 P\n0.346012 0.346012 0.000000 P\n0.518300 0.692213 0.500000 P\n0.826086 0.307787 0.500000 P\n0.824396 0.824396 0.000000 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zr",
"Co",
"P"
],
"chemical_system": "Co-P-Zr",
"density": 7.245251894849802,
"density_atomic": 0.07683149160028721,
"volume": 468.55786930818124,
"volume_molar": 7.8381151199431995,
"formula_full": "Zr8 Co16 P12",
"formula_reduced": "Zr2Co4P3",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.923104344444446,
"spacegroup": 189
},
{
"id": "jvasp-97756",
"created_at": "2022-09-04T14:35:59.565431Z",
"updated_at": "2022-09-04T14:35:59.565446Z",
"structure_string": "H24 O12\n1.0\n6.504055 0.000000 0.000000\n0.000000 6.504055 0.000000\n0.000000 0.000000 6.592478\nH O\n24 12\ndirect\n0.480729 0.165900 0.534918 H\n0.292303 0.356208 0.112865 H\n0.707696 0.643791 0.612865 H\n0.143792 0.792303 0.362865 H\n0.856208 0.207696 0.862865 H\n0.356208 0.292303 0.887135 H\n0.643791 0.707696 0.387135 H\n0.792303 0.143792 0.637135 H\n0.116192 0.146962 0.298506 H\n0.883807 0.853038 0.798506 H\n0.353038 0.616192 0.548506 H\n0.646961 0.383807 0.048505 H\n0.207696 0.856208 0.137135 H\n0.853038 0.883807 0.201495 H\n0.383807 0.646961 0.951495 H\n0.616192 0.353038 0.451495 H\n0.980729 0.334099 0.215083 H\n0.019271 0.665900 0.715083 H\n0.165900 0.480729 0.465083 H\n0.834099 0.519270 0.965083 H\n0.334099 0.980729 0.784918 H\n0.665900 0.019271 0.284918 H\n0.519270 0.834099 0.034917 H\n0.146962 0.116192 0.701495 H\n0.199546 0.609669 0.541058 O\n0.800454 0.390330 0.041058 O\n0.300454 0.109669 0.708942 O\n0.699545 0.890330 0.208942 O\n0.390330 0.800454 0.958942 O\n0.889892 0.110107 0.750000 O\n0.389892 0.389892 0.000000 O\n0.610107 0.610107 0.500000 O\n0.110107 0.889892 0.250000 O\n0.890330 0.699545 0.791058 O\n0.609669 0.199546 0.458942 O\n0.109669 0.300454 0.291058 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.2872243915636115,
"density_atomic": 0.1290878600562461,
"volume": 278.87982637805055,
"volume_molar": 4.665148804369394,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy_above_hull": 1.9026111666666667,
"spacegroup": 92
}
]
}