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=4601",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4599",
"results": [
{
"id": "jvasp-33593",
"created_at": "2022-09-04T14:38:05.308941Z",
"updated_at": "2022-09-04T14:38:05.308951Z",
"structure_string": "Mo2 Pd2 H24 N8 O8\n1.0\n-3.732566 3.732770 7.773051\n3.732566 -3.732273 7.772812\n3.732566 3.732273 -7.772812\nMo Pd H N O\n2 2 24 8 8\ndirect\n0.875001 0.124999 0.750002 Mo\n0.124999 0.875002 0.249998 Mo\n0.375000 0.625001 0.750000 Pd\n0.625000 0.374999 0.250000 Pd\n0.014126 0.708348 0.528781 H\n0.679568 0.708347 0.194224 H\n0.708347 0.014119 0.028777 H\n0.485347 0.014122 0.805778 H\n0.679568 0.485345 0.971221 H\n0.708347 0.679569 0.694227 H\n0.485347 0.679569 0.471224 H\n0.985874 0.291653 0.471220 H\n0.320432 0.291653 0.805777 H\n0.291653 0.985881 0.971223 H\n0.014126 0.485346 0.305779 H\n0.985874 0.514655 0.694221 H\n0.514653 0.985878 0.194223 H\n0.309483 0.249644 0.440166 H\n0.249646 0.309480 0.940168 H\n0.869317 0.309478 0.559838 H\n0.309483 0.869317 0.059841 H\n0.750354 0.690521 0.059832 H\n0.690517 0.750357 0.559835 H\n0.130683 0.690522 0.440162 H\n0.690517 0.130683 0.940160 H\n0.514653 0.320431 0.528776 H\n0.291653 0.320432 0.305774 H\n0.320432 0.514656 0.028780 H\n0.651535 0.625605 0.025932 N\n0.099671 0.625604 0.474068 N\n0.625602 0.099669 0.974065 N\n0.625602 0.651536 0.525933 N\n0.348465 0.374396 0.974069 N\n0.900329 0.374397 0.525932 N\n0.374398 0.348464 0.474067 N\n0.374398 0.900331 0.025936 N\n0.255362 0.809496 0.445868 O\n0.190503 0.136368 0.445862 O\n0.136360 0.190503 0.945858 O\n0.744638 0.190505 0.554133 O\n0.190504 0.744642 0.054136 O\n0.809496 0.863632 0.554139 O\n0.863640 0.809498 0.054143 O\n0.809496 0.255359 0.945864 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Mo",
"Pd",
"H",
"N",
"O"
],
"chemical_system": "H-Mo-N-O-Pd",
"density": 2.5644497117969025,
"density_atomic": 0.10157761963830658,
"volume": 433.1662836427295,
"volume_molar": 5.9286098467786426,
"formula_full": "Mo2 Pd2 H24 N8 O8",
"formula_reduced": "MoH12Pd(NO)4",
"formula_anonymous": "ABC4D4E12",
"energy_above_hull": 3.937720845454545,
"spacegroup": 141
},
{
"id": "jvasp-98665",
"created_at": "2022-09-04T14:36:11.402084Z",
"updated_at": "2022-09-04T14:36:11.402108Z",
"structure_string": "Na8 Mg4 In4 F28\n1.0\n7.337701 0.000000 0.000000\n-0.000000 7.505257 0.000000\n0.000000 0.000000 10.276654\nNa Mg In F\n8 4 4 28\ndirect\n0.250000 0.255774 0.277889 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.750000 0.744226 0.722110 Na\n0.750000 0.755775 0.222111 Na\n0.250000 0.244226 0.777889 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.250000 0.716965 0.760405 In\n0.250000 0.783035 0.260405 In\n0.750000 0.216965 0.739595 In\n0.750000 0.283035 0.239595 In\n0.250000 0.470436 0.940921 F\n0.750000 0.529564 0.059079 F\n0.750000 0.970437 0.559079 F\n0.250000 0.029564 0.440921 F\n0.250000 0.483521 0.650827 F\n0.750000 0.516479 0.349172 F\n0.445865 0.706858 0.115358 F\n0.250000 0.962189 0.859692 F\n0.945865 0.293142 0.884642 F\n0.554135 0.206858 0.384642 F\n0.054135 0.793143 0.615358 F\n0.554135 0.293142 0.884642 F\n0.054135 0.706858 0.115358 F\n0.445865 0.793143 0.615358 F\n0.945865 0.206858 0.384642 F\n0.492522 0.324447 0.144644 F\n0.250000 0.016479 0.150827 F\n-0.007478 0.675553 0.855356 F\n0.007478 0.175553 0.644644 F\n0.507478 0.675553 0.855356 F\n0.007478 0.324447 0.144644 F\n0.492522 0.175553 0.644644 F\n-0.007478 0.824447 0.355356 F\n0.250000 0.537811 0.359693 F\n0.750000 0.462189 0.640307 F\n0.750000 0.037811 0.140307 F\n0.507478 0.824447 0.355356 F\n0.750000 -0.016479 0.849172 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Mg",
"In",
"F"
],
"chemical_system": "F-In-Mg-Na",
"density": 3.7332205618016197,
"density_atomic": 0.07774551819431916,
"volume": 565.9490221677507,
"volume_molar": 7.745965169269444,
"formula_full": "Na8 Mg4 In4 F28",
"formula_reduced": "Na2MgInF7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-98352",
"created_at": "2022-09-04T14:36:14.344061Z",
"updated_at": "2022-09-04T14:36:14.344078Z",
"structure_string": "Ba8 P8 O28\n1.0\n9.354704 -0.000000 0.000000\n0.000000 5.640821 0.000000\n0.000000 0.000000 13.869698\nBa P O\n8 8 28\ndirect\n0.363884 0.250000 0.083124 Ba\n0.863884 0.250000 0.416876 Ba\n0.636115 0.750000 0.916876 Ba\n0.136116 0.750000 0.583124 Ba\n0.340778 0.250000 0.754247 Ba\n0.840778 0.250000 0.745753 Ba\n0.659221 0.750000 0.245753 Ba\n0.159222 0.750000 0.254247 Ba\n0.545459 0.750000 0.683368 P\n0.454541 0.250000 0.316632 P\n0.954541 0.250000 0.183368 P\n0.045459 0.750000 0.816632 P\n0.280895 0.750000 0.957863 P\n0.219105 0.250000 0.457863 P\n0.719105 0.250000 0.042137 P\n0.780894 0.750000 0.542137 P\n0.614810 0.750000 0.575162 O\n0.904873 0.025021 0.235879 O\n0.404874 0.474979 0.264121 O\n0.095126 0.525021 0.764121 O\n0.595126 0.974979 0.735879 O\n0.595126 0.525021 0.735879 O\n0.904873 0.474979 0.235879 O\n0.404874 0.025021 0.264121 O\n0.115662 0.250000 0.167334 O\n0.615662 0.250000 0.332666 O\n0.114810 0.750000 0.924838 O\n0.095126 0.974979 0.764121 O\n0.385190 0.250000 0.424838 O\n0.854663 0.526081 0.581214 O\n0.777112 0.750000 0.431554 O\n0.277112 0.750000 0.068446 O\n0.222888 0.250000 0.568446 O\n0.722887 0.250000 0.931554 O\n0.145337 0.026081 0.418787 O\n0.645337 0.473919 0.081214 O\n0.884338 0.750000 0.832666 O\n0.354663 0.973919 0.918787 O\n0.854663 0.973919 0.581214 O\n0.354663 0.526081 0.918787 O\n0.145337 0.473919 0.418787 O\n0.645337 0.026081 0.081214 O\n0.885190 0.250000 0.075162 O\n0.384338 0.750000 0.667334 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 4.071237085043991,
"density_atomic": 0.06011921525000834,
"volume": 731.8791474077649,
"volume_molar": 10.016998284087158,
"formula_full": "Ba8 P8 O28",
"formula_reduced": "Ba2P2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.191717949090909,
"spacegroup": 62
},
{
"id": "jvasp-97448",
"created_at": "2022-09-04T14:36:14.398992Z",
"updated_at": "2022-09-04T14:36:14.399028Z",
"structure_string": "Sb4 S4 Br12 F24\n1.0\n8.038151 0.000000 0.000000\n0.000000 9.036977 0.000000\n0.000000 0.000000 12.546583\nSb S Br F\n4 4 12 24\ndirect\n0.313699 0.965518 0.185355 Sb\n0.686301 0.465518 0.314645 Sb\n0.186301 0.034483 0.685355 Sb\n0.813699 0.534483 0.814645 Sb\n0.644629 0.024956 0.476025 S\n0.355371 0.524956 0.023975 S\n0.144629 0.475045 0.523975 S\n0.855371 0.975045 0.976024 S\n0.208996 0.315360 0.399089 Br\n0.708996 0.184640 0.600910 Br\n0.640395 0.813041 0.562250 Br\n0.791004 0.815360 0.100910 Br\n0.133188 0.503558 0.127549 Br\n0.859605 0.186960 0.062250 Br\n0.866812 0.003558 0.372451 Br\n0.633188 0.996443 0.872451 Br\n0.140395 0.686960 0.437750 Br\n0.366812 0.496442 0.627549 Br\n0.291004 0.684640 0.899089 Br\n0.359605 0.313041 0.937750 Br\n0.220216 0.155345 0.222906 F\n0.302230 0.027851 0.551325 F\n0.900720 0.726375 0.850937 F\n0.400720 0.773626 0.149063 F\n0.619663 0.625178 0.750470 F\n0.802230 0.472149 0.448674 F\n0.002009 0.437720 0.875965 F\n0.697770 0.527851 0.948674 F\n0.497991 0.562280 0.375965 F\n0.119663 0.874822 0.249530 F\n0.921748 0.548090 0.678793 F\n0.720216 0.344655 0.777094 F\n0.880337 0.374822 0.250470 F\n0.197770 0.972150 0.051326 F\n0.779783 0.655345 0.277094 F\n0.421748 0.951911 0.321207 F\n0.279784 0.844655 0.722906 F\n0.099280 0.226375 0.649062 F\n0.599280 0.273625 0.350937 F\n0.380337 0.125178 0.749530 F\n0.078252 0.048089 0.821207 F\n0.578251 0.451911 0.178793 F\n-0.002009 0.937720 0.624035 F\n0.502009 0.062280 0.124035 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"S",
"Br",
"F"
],
"chemical_system": "Br-F-S-Sb",
"density": 3.698825112613739,
"density_atomic": 0.04827784490806591,
"volume": 911.3911377731943,
"volume_molar": 12.473922088833474,
"formula_full": "Sb4 S4 Br12 F24",
"formula_reduced": "SbS(BrF2)3",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 0.1229509190909092,
"spacegroup": 19
},
{
"id": "jvasp-98746",
"created_at": "2022-09-04T14:36:14.257866Z",
"updated_at": "2022-09-04T14:36:14.257885Z",
"structure_string": "Ho4 B28 Mo12\n1.0\n3.098765 -0.000000 0.000000\n-0.000000 11.025176 0.000000\n0.000000 0.000000 12.906663\nHo B Mo\n4 28 12\ndirect\n0.750001 0.949629 0.308291 Ho\n0.250000 0.050372 0.691709 Ho\n0.750001 0.449629 0.191709 Ho\n0.250000 0.550372 0.808291 Ho\n0.250000 0.314760 0.067191 B\n0.750001 0.185240 0.567191 B\n0.250000 0.814761 0.432809 B\n0.750001 0.567945 0.383921 B\n0.250000 0.432055 0.616079 B\n0.750001 0.067945 0.116079 B\n0.250000 0.932055 0.883921 B\n0.750001 0.537394 0.981655 B\n0.750001 0.037393 0.518345 B\n0.750001 0.685240 0.932808 B\n0.250000 0.962607 0.481655 B\n0.750001 0.751127 0.173580 B\n0.250000 0.248873 0.826420 B\n0.750001 0.251127 0.326420 B\n0.250000 0.748873 0.673580 B\n0.750001 0.731145 0.418266 B\n0.250000 0.268855 0.581734 B\n0.250000 0.462607 0.018345 B\n0.250000 0.835232 0.167623 B\n0.250000 0.335232 0.332376 B\n0.750001 0.231145 0.081734 B\n0.750001 0.164768 0.832376 B\n0.750001 0.510016 0.638319 B\n0.250000 0.489985 0.361681 B\n0.250000 0.768855 0.918266 B\n0.250000 0.989985 0.138319 B\n0.750001 0.664768 0.667623 B\n0.750001 0.010016 0.861681 B\n0.250000 0.617543 0.526955 Mo\n0.750001 0.382458 0.473045 Mo\n0.250000 0.117543 0.973045 Mo\n0.250000 0.660021 0.064834 Mo\n0.750001 0.339979 0.935166 Mo\n0.250000 0.160021 0.435166 Mo\n0.750001 0.839979 0.564834 Mo\n0.250000 0.685142 0.297527 Mo\n0.750001 0.314858 0.702473 Mo\n0.250000 0.185142 0.202473 Mo\n0.750001 0.814858 0.797527 Mo\n0.750001 0.882458 0.026955 Mo\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ho",
"B",
"Mo"
],
"chemical_system": "B-Ho-Mo",
"density": 7.959874271260049,
"density_atomic": 0.09978483254990585,
"volume": 440.94877824236545,
"volume_molar": 6.035126387558069,
"formula_full": "Ho4 B28 Mo12",
"formula_reduced": "HoB7Mo3",
"formula_anonymous": "AB3C7",
"energy_above_hull": 5.528161031818181,
"spacegroup": 62
},
{
"id": "jvasp-96939",
"created_at": "2022-09-04T14:36:10.599830Z",
"updated_at": "2022-09-04T14:36:10.599857Z",
"structure_string": "C8 S4 O16 F16\n1.0\n6.195741 0.000000 0.000000\n0.000000 8.295944 -2.430621\n0.000000 -0.253013 10.883931\nC S O F\n8 4 16 16\ndirect\n0.633655 0.749035 0.161039 C\n0.715110 0.662020 0.562429 C\n0.366344 0.250965 0.838961 C\n0.784890 0.162020 0.562429 C\n0.866344 0.249035 0.161039 C\n0.284890 0.337980 0.437571 C\n0.133656 0.750965 0.838961 C\n0.215110 0.837980 0.437571 C\n0.118119 0.171764 0.218332 S\n0.881880 0.828236 0.781668 S\n0.381880 0.671763 0.218332 S\n0.618119 0.328237 0.781668 S\n0.208711 0.672989 0.133193 O\n0.416242 0.236619 0.436521 O\n0.562434 0.465761 0.742327 O\n0.132997 0.335633 0.347439 O\n0.583758 0.763381 0.563479 O\n0.708711 0.827011 0.866807 O\n0.083758 0.736619 0.436521 O\n0.867003 0.664367 0.652561 O\n0.291288 0.172989 0.133193 O\n0.437566 0.534239 0.257673 O\n0.632997 0.164367 0.652561 O\n0.062434 0.034239 0.257673 O\n0.916242 0.263381 0.563479 O\n0.367003 0.835633 0.347439 O\n0.937566 0.965761 0.742327 O\n0.791288 0.327011 0.866807 O\n0.709174 0.255897 0.246281 F\n0.316082 0.358989 0.953074 F\n0.098533 0.604583 0.853209 F\n0.209174 0.244103 0.753719 F\n0.401467 0.104583 0.853209 F\n0.790826 0.755897 0.246281 F\n0.683917 0.641011 0.046926 F\n0.264728 0.479369 0.530603 F\n0.183917 0.858989 0.953074 F\n0.901467 0.395417 0.146791 F\n0.235272 0.979368 0.530603 F\n0.764728 0.020631 0.469397 F\n0.816082 0.141011 0.046926 F\n0.290826 0.744103 0.753719 F\n0.735271 0.520631 0.469397 F\n0.598533 0.895417 0.146791 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-S",
"density": 2.3440147273431795,
"density_atomic": 0.07919101563081155,
"volume": 555.6185843748736,
"volume_molar": 7.604575736312331,
"formula_full": "C8 S4 O16 F16",
"formula_reduced": "C2S(OF)4",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 2.4131386481818176,
"spacegroup": 14
},
{
"id": "jvasp-88112",
"created_at": "2022-09-04T14:36:10.985224Z",
"updated_at": "2022-09-04T14:36:10.985240Z",
"structure_string": "B8 Se8 O28\n1.0\n7.394319 0.000000 0.000000\n0.000000 7.942728 0.000000\n0.000000 0.000000 9.082645\nB Se O\n8 8 28\ndirect\n0.086495 0.946125 0.847337 B\n0.073933 0.979559 0.348916 B\n0.913505 0.446125 0.652664 B\n0.586495 0.553875 0.152663 B\n0.426067 0.020441 0.848917 B\n0.926067 0.479559 0.151084 B\n0.573933 0.520441 0.651084 B\n0.413505 0.053875 0.347337 B\n0.103506 0.604733 0.886106 Se\n0.896494 0.104733 0.613895 Se\n0.396494 0.395267 0.386106 Se\n0.576735 0.335189 0.910774 Se\n0.923265 0.664811 0.410774 Se\n0.076735 0.164811 0.089227 Se\n0.603506 0.895267 0.113895 Se\n0.423265 0.835189 0.589227 Se\n0.109317 0.796002 0.378215 O\n0.591856 0.965438 0.933836 O\n0.504592 0.907773 0.421074 O\n0.566488 0.525437 0.315330 O\n0.011735 0.989603 0.191467 O\n0.890683 0.296002 0.121785 O\n0.727593 0.422003 0.617491 O\n0.511735 0.510398 0.808533 O\n0.772408 0.577998 0.117491 O\n0.488265 0.010397 0.691467 O\n0.018806 0.292458 0.608528 O\n0.272408 0.922003 0.882510 O\n0.066488 0.974563 0.684670 O\n0.227593 0.077997 0.382509 O\n0.495408 0.407773 0.078927 O\n0.481194 0.707542 0.108528 O\n-0.004592 0.092227 0.921074 O\n0.408145 0.465438 0.566165 O\n0.981195 0.792458 0.891473 O\n0.091855 0.534563 0.066164 O\n0.609317 0.703999 0.621785 O\n0.933512 0.474563 0.815330 O\n0.433512 0.025437 0.184670 O\n0.908145 0.034563 0.433836 O\n0.518806 0.207542 0.391473 O\n0.988265 0.489603 0.308533 O\n0.004592 0.592227 0.578927 O\n0.390683 0.203999 0.878215 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"B",
"Se",
"O"
],
"chemical_system": "B-O-Se",
"density": 3.6301431242538005,
"density_atomic": 0.08248452231179995,
"volume": 533.4334098908337,
"volume_molar": 7.300934273748583,
"formula_full": "B8 Se8 O28",
"formula_reduced": "B2Se2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.0071405818181813,
"spacegroup": 19
},
{
"id": "jvasp-98245",
"created_at": "2022-09-04T14:36:11.670833Z",
"updated_at": "2022-09-04T14:36:11.670850Z",
"structure_string": "Sb4 S4 Br12 F24\n1.0\n7.852883 0.000000 -1.134879\n0.000000 9.421543 0.000000\n-0.163337 0.000000 12.305734\nSb S Br F\n4 4 12 24\ndirect\n0.198966 0.270113 0.569104 Sb\n0.198966 0.229887 0.069104 Sb\n0.801033 0.770113 0.930895 Sb\n0.801033 0.729887 0.430896 Sb\n0.200331 0.805586 0.207992 S\n0.200331 0.694413 0.707991 S\n0.799668 0.194413 0.792008 S\n0.799668 0.305586 0.292008 S\n0.425827 0.687327 0.622703 Br\n0.726672 0.060176 0.645205 Br\n0.795352 0.088505 0.228410 Br\n0.795352 0.411495 0.728410 Br\n0.574172 0.312673 0.377296 Br\n0.204647 0.911495 0.771590 Br\n0.273327 0.939824 0.354795 Br\n0.204647 0.588505 0.271590 Br\n0.574172 0.187327 0.877296 Br\n0.726673 0.439824 0.145205 Br\n0.425828 0.812673 0.122703 Br\n0.273327 0.560176 0.854794 Br\n0.135589 0.295055 0.205338 F\n-0.016508 0.206180 0.491365 F\n0.105459 0.046963 0.094198 F\n0.016507 0.793820 0.508635 F\n-0.016508 0.293820 0.991365 F\n0.864411 0.704945 0.794661 F\n0.701412 0.911849 0.455488 F\n0.582660 0.669310 0.356874 F\n0.258559 0.161450 0.932095 F\n0.864411 0.795055 0.294661 F\n0.417339 0.330690 0.643126 F\n0.417339 0.169310 0.143126 F\n0.701412 0.588151 0.955488 F\n0.741440 0.661450 0.567904 F\n0.582660 0.830690 0.856873 F\n0.298588 0.411849 0.044512 F\n0.298588 0.088151 0.544512 F\n0.016507 0.706180 0.008635 F\n0.741440 0.838549 0.067904 F\n0.894541 0.546963 0.405802 F\n0.105459 0.453037 0.594198 F\n0.894540 0.953037 0.905802 F\n0.258559 0.338549 0.432095 F\n0.135588 0.204945 0.705338 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"S",
"Br",
"F"
],
"chemical_system": "Br-F-S-Sb",
"density": 3.709742664030701,
"density_atomic": 0.04842034309006605,
"volume": 908.7089680086772,
"volume_molar": 12.437212080051344,
"formula_full": "Sb4 S4 Br12 F24",
"formula_reduced": "SbS(BrF2)3",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 0.1226554645454546,
"spacegroup": 14
},
{
"id": "jvasp-99359",
"created_at": "2022-09-04T14:36:09.470952Z",
"updated_at": "2022-09-04T14:36:09.470978Z",
"structure_string": "P4 S4 N36\n1.0\n6.078145 0.000000 -0.814333\n0.000000 14.889876 0.000000\n-0.070760 0.000000 7.688457\nP S N\n4 4 36\ndirect\n0.082079 0.152038 0.890146 P\n0.917920 0.652038 0.609855 P\n0.917920 0.847962 0.109854 P\n0.082079 0.347962 0.390146 P\n0.281760 0.069023 0.019222 S\n0.718240 0.569023 0.480779 S\n0.718240 0.930978 0.980779 S\n0.281760 0.430978 0.519222 S\n0.333168 0.213289 0.462169 N\n0.470244 0.320158 0.055436 N\n0.529756 0.820158 0.444564 N\n0.529756 0.679842 0.944564 N\n0.470244 0.179842 0.555437 N\n0.840500 0.172910 0.968774 N\n0.159500 0.672910 0.531227 N\n0.187710 0.649952 0.382144 N\n0.840500 0.327090 0.468774 N\n0.812289 0.149952 0.117857 N\n0.666832 0.713289 0.037831 N\n0.187710 0.850048 0.882144 N\n0.812289 0.350048 0.617857 N\n0.768269 0.130462 0.251981 N\n0.231731 0.630462 0.248020 N\n0.159500 0.827090 0.031227 N\n0.666832 0.786711 0.537831 N\n0.814752 0.755269 0.646371 N\n0.185247 0.244731 0.353630 N\n0.983985 0.133648 0.676106 N\n0.016015 0.633648 0.823895 N\n0.016015 0.866352 0.323895 N\n0.983985 0.366352 0.176105 N\n0.874387 0.065629 0.632436 N\n0.125612 0.565629 0.867565 N\n0.125612 0.934371 0.367565 N\n0.874387 0.434371 0.132436 N\n0.773090 0.005203 0.577720 N\n0.226909 0.505203 0.922281 N\n0.226909 0.994797 0.422281 N\n0.773090 0.494797 0.077720 N\n0.185247 0.255269 0.853630 N\n0.231731 0.869539 0.748020 N\n0.814752 0.744731 0.146371 N\n0.333168 0.286711 0.962169 N\n0.768269 0.369538 0.751981 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"P",
"S",
"N"
],
"chemical_system": "N-P-S",
"density": 1.8073113337257065,
"density_atomic": 0.06331216797818306,
"volume": 694.9690937003152,
"volume_molar": 9.511822059347562,
"formula_full": "P4 S4 N36",
"formula_reduced": "PSN9",
"formula_anonymous": "ABC9",
"energy_above_hull": 5.687105886363636,
"spacegroup": 14
},
{
"id": "jvasp-98060",
"created_at": "2022-09-04T14:36:16.312575Z",
"updated_at": "2022-09-04T14:36:16.312597Z",
"structure_string": "H20 N12 O12\n1.0\n5.540675 0.000000 0.000000\n0.000000 7.883562 -0.182753\n0.000000 0.138639 8.107022\nH N O\n20 12 12\ndirect\n0.572513 0.524081 0.187966 H\n0.481313 0.679627 0.739435 H\n0.427488 0.475919 0.812034 H\n0.701316 0.451773 0.365065 H\n0.981314 0.820373 0.760565 H\n0.792906 0.325999 0.038307 H\n0.298685 0.548227 0.634935 H\n0.972203 0.455309 0.146218 H\n0.518688 0.320373 0.260565 H\n0.798686 0.951773 0.865065 H\n0.072512 0.975918 0.312034 H\n0.527799 0.955309 0.646219 H\n0.292905 0.174001 0.461693 H\n0.207095 0.674001 0.961693 H\n0.027798 0.544691 0.853782 H\n0.707095 0.825999 0.538307 H\n0.201315 0.048227 0.134935 H\n0.018687 0.179627 0.239435 H\n0.472202 0.044691 0.353782 H\n0.927488 0.024081 0.687966 H\n0.646806 0.419120 0.245401 N\n0.844156 0.332957 0.631643 N\n0.655845 0.832957 0.131643 N\n0.646565 0.855291 0.654637 N\n0.146565 0.644708 0.845364 N\n0.146805 0.080880 0.254600 N\n0.155845 0.667043 0.368357 N\n0.853436 0.355291 0.154637 N\n0.344155 0.167043 0.868357 N\n0.853195 0.919120 0.745401 N\n0.353436 0.144708 0.345363 N\n0.353195 0.580880 0.754600 N\n0.372283 0.290865 0.967932 O\n0.234446 0.525490 0.420315 O\n0.895206 0.315800 0.783280 O\n0.627718 0.709135 0.032068 O\n0.765555 0.474510 0.579685 O\n0.104795 0.684199 0.216720 O\n0.265555 0.025490 0.920315 O\n0.395206 0.184200 0.716720 O\n0.604795 0.815800 0.283280 O\n0.127718 0.790864 0.467933 O\n0.872283 0.209135 0.532067 O\n0.734446 0.974510 0.079685 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.7822930469247957,
"density_atomic": 0.12420355539402825,
"volume": 354.25716969544607,
"volume_molar": 4.84860577532996,
"formula_full": "H20 N12 O12",
"formula_reduced": "H5(NO)3",
"formula_anonymous": "A3B3C5",
"energy_above_hull": 3.880674568181818,
"spacegroup": 14
},
{
"id": "jvasp-61405",
"created_at": "2022-09-04T14:36:13.218424Z",
"updated_at": "2022-09-04T14:36:13.218449Z",
"structure_string": "Ca4 Al8 Cl32\n1.0\n-5.667272 5.667272 9.674580\n5.667272 -5.667272 9.674580\n5.667272 5.667272 -9.674580\nCa Al Cl\n4 8 32\ndirect\n0.375000 0.625000 0.250000 Ca\n0.875000 0.125000 0.250000 Ca\n0.125000 0.875000 0.750000 Ca\n0.625000 0.375000 0.750000 Ca\n0.250000 0.774509 0.024509 Al\n0.750000 0.725491 0.475491 Al\n0.225491 0.250000 0.975491 Al\n0.774509 0.750000 0.024509 Al\n0.750000 0.225491 0.975491 Al\n0.250000 0.274509 0.524509 Al\n0.274509 0.750000 0.524509 Al\n0.725491 0.250000 0.475491 Al\n0.131515 0.099031 0.714416 Cl\n0.368485 0.582902 0.467516 Cl\n0.400969 0.368485 0.785583 Cl\n0.582901 0.115386 0.714416 Cl\n0.384614 0.917098 0.785583 Cl\n0.099031 0.384614 0.467516 Cl\n0.615385 0.082902 0.214416 Cl\n0.884614 0.599031 0.967516 Cl\n0.631515 0.417098 0.532484 Cl\n0.599031 0.631515 0.214416 Cl\n0.417098 0.884614 0.285584 Cl\n0.115386 0.400969 0.032484 Cl\n0.868485 0.900969 0.285584 Cl\n0.917098 0.131515 0.032484 Cl\n0.309301 0.751620 0.882495 Cl\n0.748380 0.190699 0.617505 Cl\n0.751620 0.869125 0.942318 Cl\n0.926806 0.309301 0.557681 Cl\n0.190699 0.573194 0.942318 Cl\n0.630875 0.748380 0.557681 Cl\n0.900969 0.615386 0.532484 Cl\n0.573194 0.630875 0.882495 Cl\n0.690699 0.248380 0.117505 Cl\n0.130875 0.073194 0.382495 Cl\n0.248380 0.130875 0.057681 Cl\n0.073194 0.690699 0.442319 Cl\n0.809301 0.426806 0.057681 Cl\n0.369125 0.251620 0.442319 Cl\n0.251620 0.809301 0.382495 Cl\n0.426806 0.369125 0.117505 Cl\n0.869125 0.926806 0.617505 Cl\n0.082902 0.868485 0.967516 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Cl"
],
"chemical_system": "Al-Ca-Cl",
"density": 2.018253389514176,
"density_atomic": 0.03540074900449885,
"volume": 1242.9115551879518,
"volume_molar": 17.011337130846258,
"formula_full": "Ca4 Al8 Cl32",
"formula_reduced": "Ca(AlCl4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 0.2423507781818182,
"spacegroup": 142
},
{
"id": "jvasp-97561",
"created_at": "2022-09-04T14:36:13.817944Z",
"updated_at": "2022-09-04T14:36:13.817958Z",
"structure_string": "Li4 Cu4 H16 Cl12 O8\n1.0\n5.722791 0.000000 -2.008608\n0.000000 10.953306 0.000000\n-0.064430 0.000000 9.126198\nLi Cu H Cl O\n4 4 16 12 8\ndirect\n0.440461 0.472015 0.839031 Li\n0.559539 0.972015 0.660969 Li\n0.559539 0.527985 0.160969 Li\n0.440461 0.027985 0.339031 Li\n0.831935 0.490853 0.617239 Cu\n0.168065 0.990853 0.882761 Cu\n0.168065 0.509147 0.382761 Cu\n0.831935 0.009147 0.117239 Cu\n0.820626 0.393583 0.062964 H\n0.179374 0.893583 0.437036 H\n0.820626 0.106418 0.562964 H\n0.606797 0.311370 0.057232 H\n0.393203 0.811370 0.442768 H\n0.393203 0.688630 0.942768 H\n0.606797 0.188630 0.557232 H\n0.179374 0.606418 0.937036 H\n0.835928 0.711597 0.236076 H\n0.835928 0.788403 0.736076 H\n0.164072 0.288403 0.763924 H\n0.114506 0.146055 0.402315 H\n0.885494 0.646056 0.097685 H\n0.885494 0.853945 0.597685 H\n0.114506 0.353945 0.902315 H\n0.164072 0.211597 0.263924 H\n0.884799 0.379010 0.414757 Cl\n0.115201 0.879010 0.085243 Cl\n0.115201 0.620990 0.585243 Cl\n0.884799 0.120990 0.914757 Cl\n0.201642 0.392903 0.177982 Cl\n0.798358 0.892903 0.322018 Cl\n0.798358 0.607097 0.822018 Cl\n0.532376 0.132705 0.122851 Cl\n0.467624 0.632705 0.377149 Cl\n0.467624 0.867295 0.877149 Cl\n0.532376 0.367295 0.622851 Cl\n0.201642 0.107097 0.677982 Cl\n0.351448 0.894908 0.465614 O\n0.154659 0.369751 0.808574 O\n0.845341 0.869751 0.691426 O\n0.845341 0.630250 0.191426 O\n0.154659 0.130250 0.308574 O\n0.648552 0.105092 0.534386 O\n0.351448 0.605092 0.965614 O\n0.648552 0.394908 0.034386 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Cu",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-Li-O",
"density": 2.4778294907487854,
"density_atomic": 0.07710582027207442,
"volume": 570.6443410463992,
"volume_molar": 7.810228512906503,
"formula_full": "Li4 Cu4 H16 Cl12 O8",
"formula_reduced": "LiCuH4Cl3O2",
"formula_anonymous": "ABC2D3E4",
"energy_above_hull": 1.6270799684090906,
"spacegroup": 14
}
]
}