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{
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"results": [
{
"id": "jvasp-42335",
"created_at": "2022-09-04T14:36:13.031293Z",
"updated_at": "2022-09-04T14:36:13.031319Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.162624 0.015872 0.105455\n2.549811 4.512348 -0.040086\n2.349455 1.413302 10.313140\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.346944 0.579669 0.848982 Li\n0.078791 0.984784 0.664620 Li\n0.921208 0.015215 0.335380 Li\n0.653054 0.420330 0.151018 Li\n0.759885 0.655070 0.617961 Mn\n0.240114 0.344929 0.382039 Mn\n0.661786 0.914072 0.896542 Fe\n0.338212 0.085927 0.103458 Fe\n0.574018 0.686539 0.365868 B\n0.998757 0.750576 0.122608 B\n0.001242 0.249423 0.877392 B\n0.425980 0.313460 0.634132 B\n0.750776 0.744295 0.094538 O\n0.740508 0.516011 0.861648 O\n0.249222 0.255705 0.905462 O\n0.024945 0.983054 0.858627 O\n0.685596 0.051869 0.657633 O\n0.391127 0.584991 0.652492 O\n0.193753 0.299346 0.594326 O\n0.806245 0.700654 0.405674 O\n0.608872 0.415008 0.347508 O\n0.314402 0.948130 0.342367 O\n0.975053 0.016945 0.141373 O\n0.259491 0.483989 0.138352 O\n",
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"O"
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"volume": 239.38597467353017,
"volume_molar": 6.0067334810574735,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
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"spacegroup": 2
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{
"id": "jvasp-96084",
"created_at": "2022-09-04T14:36:15.559390Z",
"updated_at": "2022-09-04T14:36:15.559417Z",
"structure_string": "Ba4 Ca2 Mg2 Al4 F28\n1.0\n5.240271 0.000000 0.000000\n-2.620136 6.824902 -0.220117\n0.000000 -0.003362 14.682696\nBa Ca Mg Al F\n4 2 2 4 28\ndirect\n0.844949 0.615255 0.382048 Ba\n0.229695 0.384745 0.117952 Ba\n0.155050 0.384745 0.617952 Ba\n0.770304 0.615255 0.882048 Ba\n0.560913 0.000000 0.250000 Ca\n0.439087 0.000000 0.750000 Ca\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.878627 0.767365 0.621877 Al\n0.111263 0.232636 0.878123 Al\n0.121372 0.232636 0.378123 Al\n0.888736 0.767364 0.121877 Al\n0.068458 0.014351 0.659410 F\n0.039312 0.680498 0.716108 F\n0.358814 0.319502 0.783892 F\n0.960687 0.319502 0.283892 F\n0.641185 0.680498 0.216108 F\n0.512499 0.131768 0.119246 F\n0.590121 0.745007 0.694750 F\n0.154884 0.745006 0.194749 F\n0.409878 0.254993 0.305251 F\n0.380729 0.868231 0.380754 F\n0.054106 0.985649 0.840590 F\n0.845115 0.254994 0.805251 F\n0.931541 0.985649 0.340590 F\n0.265478 0.156462 0.476676 F\n0.596573 0.773594 0.051052 F\n0.822979 0.226406 0.448948 F\n0.403426 0.226406 0.948948 F\n0.177020 0.773594 0.551052 F\n0.619270 0.131769 0.619246 F\n0.109016 0.843538 0.023324 F\n0.734521 0.843538 0.523325 F\n0.890983 0.156462 0.976676 F\n0.716527 0.517276 0.578133 F\n0.199252 0.482724 0.921867 F\n0.283472 0.482724 0.421867 F\n0.800747 0.517276 0.078133 F\n0.945893 0.014351 0.159410 F\n0.487500 0.868232 0.880754 F\n",
"nsites": 40,
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"elements": [
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"Ca",
"Mg",
"Al",
"F"
],
"chemical_system": "Al-Ba-Ca-F-Mg",
"density": 4.167705848558649,
"density_atomic": 0.07617408126877145,
"volume": 525.1129955721372,
"volume_molar": 7.905760935601667,
"formula_full": "Ba4 Ca2 Mg2 Al4 F28",
"formula_reduced": "Ba2CaMgAl2F14",
"formula_anonymous": "ABC2D2E14",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-42255",
"created_at": "2022-09-04T14:36:16.680649Z",
"updated_at": "2022-09-04T14:36:16.680659Z",
"structure_string": "Li4 Ti3 V3 Te2 O16\n1.0\n5.898339 -0.001237 0.002342\n-2.948152 5.164796 0.016094\n-0.004259 0.020967 10.218654\nLi Ti V Te O\n4 3 3 2 16\ndirect\n0.334506 0.669027 0.098114 Li\n0.999443 0.998885 0.011720 Li\n-0.000401 -0.000767 0.507093 Li\n0.663396 0.326827 0.602181 Li\n0.162821 0.816685 0.779360 Ti\n0.653851 0.816691 0.779361 Ti\n0.824896 0.649817 0.273698 Ti\n0.352902 0.173150 0.283272 V\n0.820218 0.173150 0.283275 V\n0.174564 0.349141 0.787949 V\n0.330104 0.660239 0.492207 Te\n0.660263 0.320529 -0.000629 Te\n0.846971 0.693959 0.896959 O\n0.316970 0.154830 0.901457 O\n0.672078 0.344184 0.396058 O\n0.981852 0.497806 0.170346 O\n0.515931 0.497794 0.170335 O\n0.158476 0.316980 0.396387 O\n0.498142 0.512550 0.675251 O\n0.486210 0.972435 0.675136 O\n0.675663 0.839006 0.397770 O\n0.000452 0.000941 0.193813 O\n0.000706 0.001423 0.689833 O\n0.339304 0.678625 0.895261 O\n0.514846 0.029724 0.161453 O\n0.163308 0.839013 0.397774 O\n0.014381 0.512544 0.675254 O\n0.837854 0.154826 0.901458 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"V",
"Te",
"O"
],
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"density": 4.456679705494185,
"density_atomic": 0.08995728416543114,
"volume": 311.25884090173395,
"volume_molar": 6.694444831088169,
"formula_full": "Li4 Ti3 V3 Te2 O16",
"formula_reduced": "Li4Ti3V3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.019256754761905,
"spacegroup": 8
},
{
"id": "jvasp-85550",
"created_at": "2022-09-04T14:36:18.090749Z",
"updated_at": "2022-09-04T14:36:18.090769Z",
"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.461390 4.945281 -0.083493\n-5.461390 4.945281 0.083493\n-0.043391 0.000000 8.816563\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.508031 0.719008 0.824673 Rb\n0.280992 0.491969 0.324673 Rb\n0.970706 0.966014 0.496979 Cd\n0.033986 0.029294 -0.003021 Cd\n0.126657 0.487072 0.680231 H\n0.512928 0.873343 0.180232 H\n0.274219 0.351428 0.703001 H\n0.648571 0.725781 0.203001 H\n0.796040 0.614206 0.487487 I\n0.385794 0.203960 0.987487 I\n0.846114 0.171722 0.242853 I\n0.828278 0.153886 0.742853 I\n0.348714 -0.004199 0.486657 I\n0.004199 0.651286 0.986656 I\n0.250620 0.465650 0.650617 O\n0.534349 0.749379 0.150617 O\n",
"nsites": 16,
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"elements": [
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"Cd",
"H",
"I",
"O"
],
"chemical_system": "Cd-H-I-O-Rb",
"density": 4.16080148934441,
"density_atomic": 0.033599219147461674,
"volume": 476.2015429518919,
"volume_molar": 17.923454511159242,
"formula_full": "Rb2 Cd2 H4 I6 O2",
"formula_reduced": "RbCdH2I3O",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 0.423310259375,
"spacegroup": 9
},
{
"id": "jvasp-98386",
"created_at": "2022-09-04T14:36:18.246953Z",
"updated_at": "2022-09-04T14:36:18.246988Z",
"structure_string": "K4 Co2 H24 S4 O28\n1.0\n6.120138 -0.007297 0.000000\n-2.210542 8.661828 0.000000\n0.000000 0.000000 12.016664\nK Co H S O\n4 2 24 4 28\ndirect\n0.344087 0.136242 0.337947 K\n0.655913 0.363758 0.837947 K\n0.655913 0.863758 0.662053 K\n0.344088 0.636242 0.162053 K\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.676679 0.280279 0.585495 H\n0.676679 0.780279 0.914504 H\n0.323322 0.719721 0.414505 H\n0.091005 0.256362 0.122717 H\n0.908995 0.243637 0.622717 H\n0.908996 0.743637 0.877283 H\n0.091005 0.756363 0.377283 H\n0.927407 0.727252 0.101200 H\n0.072594 0.772748 0.601200 H\n0.072594 0.272748 0.898799 H\n-0.000518 0.643561 0.694269 H\n0.000519 0.856439 0.194269 H\n0.323322 0.219721 0.085495 H\n-0.000519 0.143561 0.805731 H\n0.000519 0.356439 0.305731 H\n0.340599 0.896472 0.942132 H\n0.659402 0.603528 0.442132 H\n0.659401 0.103528 0.057868 H\n0.340599 0.396472 0.557868 H\n0.334153 0.028512 0.853210 H\n0.665848 0.471488 0.353211 H\n0.927407 0.227252 0.398800 H\n0.665848 0.971488 0.146789 H\n0.334153 0.528512 0.646789 H\n0.722285 0.413988 0.130358 S\n0.277716 0.086012 0.630357 S\n0.277716 0.586012 0.869642 S\n0.722285 0.913988 0.369642 S\n0.831136 0.827983 0.886055 O\n0.572185 0.410295 0.229241 O\n0.427816 0.089705 0.729241 O\n0.427816 0.589705 0.770758 O\n0.572185 0.910295 0.270759 O\n0.745228 0.560574 0.068410 O\n0.254773 0.939426 0.568410 O\n0.254772 0.439426 0.931590 O\n0.745228 0.060574 0.431590 O\n0.614244 0.282224 0.055880 O\n0.385757 0.217776 0.555880 O\n0.385757 0.717776 0.944120 O\n0.614244 0.782224 0.444120 O\n0.948790 0.397754 0.167878 O\n0.051211 0.102246 0.667877 O\n0.051211 0.602246 0.832122 O\n0.948790 0.897754 0.332122 O\n0.168864 0.172017 0.113945 O\n0.831136 0.327983 0.613945 O\n0.299525 0.496556 0.567829 O\n0.700476 0.003444 0.067829 O\n0.700476 0.503444 0.432171 O\n0.299525 0.996556 0.932171 O\n0.039418 0.326751 0.381534 O\n0.960582 0.173249 0.881534 O\n0.960582 0.673249 0.618466 O\n0.168865 0.672017 0.386055 O\n0.039418 0.826751 0.118466 O\n",
"nsites": 62,
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"elements": [
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"Co",
"H",
"S",
"O"
],
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"density": 2.280774772468555,
"density_atomic": 0.09735744498770561,
"volume": 636.8285446257286,
"volume_molar": 6.185598606003354,
"formula_full": "K4 Co2 H24 S4 O28",
"formula_reduced": "K2CoH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
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"spacegroup": 14
},
{
"id": "jvasp-86626",
"created_at": "2022-09-04T14:36:18.444100Z",
"updated_at": "2022-09-04T14:36:18.444119Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.626055 0.004443 -0.028490\n-2.800996 4.923245 -2.129153\n-0.012480 -0.033934 7.320560\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.637338 0.236744 0.317790 Cr\n0.362663 0.763257 0.682210 Cr\n0.000000 0.000000 0.500000 Ag\n0.240193 0.490953 0.955677 H\n0.702708 0.436454 0.800378 H\n0.759807 0.509048 0.044324 H\n0.297292 0.563547 0.199623 H\n0.167363 0.918448 0.742528 O\n0.779378 0.580335 0.938814 O\n0.220622 0.419666 0.061187 O\n0.608387 0.298043 0.548987 O\n0.832637 0.081553 0.257473 O\n0.677713 0.966965 0.828898 O\n0.322288 0.033036 0.171103 O\n0.211403 0.475646 0.712303 O\n0.788597 0.524355 0.287698 O\n0.391614 0.701958 0.451014 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.451865413692126,
"density_atomic": 0.08891153578253475,
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"volume_molar": 6.773182700082157,
"formula_full": "Sc1 Cr2 Ag1 H4 O10",
"formula_reduced": "ScCr2Ag(H2O5)2",
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{
"id": "jvasp-97312",
"created_at": "2022-09-04T14:36:21.751257Z",
"updated_at": "2022-09-04T14:36:21.751285Z",
"structure_string": "Na8 Sr4 Mg4 P8 O32\n1.0\n9.077134 0.000000 -0.007015\n0.000000 5.317573 0.000000\n-0.007695 0.000000 13.526570\nNa Sr Mg P O\n8 4 4 8 32\ndirect\n0.082372 0.224204 0.910542 Na\n0.917629 0.724204 0.589458 Na\n0.917628 0.775795 0.089458 Na\n0.082371 0.275796 0.410542 Na\n0.417668 0.224209 0.589483 Na\n0.582332 0.724209 0.910517 Na\n0.582332 0.775790 0.410517 Na\n0.417668 0.275790 0.089483 Na\n0.750028 0.310327 0.249994 Sr\n0.249972 0.810327 0.250006 Sr\n0.249972 0.689672 0.750006 Sr\n0.750028 0.189672 0.749994 Sr\n0.750003 0.249988 0.499990 Mg\n0.249997 0.749987 0.000010 Mg\n0.249997 0.750012 0.500010 Mg\n0.750003 0.250012 -0.000010 Mg\n0.417584 0.271222 0.367353 P\n0.582416 0.771222 0.132646 P\n0.582416 0.728777 0.632646 P\n0.417584 0.228778 0.867353 P\n0.082404 0.271212 0.132658 P\n0.917596 0.771212 0.367342 P\n0.917596 0.728787 0.867342 P\n0.082404 0.228788 0.632658 P\n0.645653 0.963679 0.577905 O\n0.645653 0.536320 0.077905 O\n0.354347 0.036321 0.422094 O\n0.424205 0.283999 0.756321 O\n0.575795 0.783999 0.743679 O\n0.575795 0.716001 0.243679 O\n0.574070 0.176738 0.909418 O\n0.354347 0.463679 0.922094 O\n0.425930 0.676738 0.590582 O\n0.425930 0.823261 0.090582 O\n0.574070 0.323262 0.409418 O\n0.682369 0.497809 0.610168 O\n0.317632 0.997808 0.889831 O\n0.424205 0.216001 0.256321 O\n0.145639 0.036284 0.077935 O\n0.074064 0.823258 0.409444 O\n0.854361 0.963716 0.922065 O\n0.145639 0.463716 0.577935 O\n0.182380 0.502160 0.110193 O\n0.817620 0.002160 0.389807 O\n0.817620 0.497840 0.889807 O\n0.182380 0.997839 0.610193 O\n0.075717 0.216031 0.243693 O\n0.924283 0.716031 0.256307 O\n0.924283 0.783968 0.756307 O\n0.075717 0.283969 0.743693 O\n0.317631 0.502191 0.389831 O\n0.925936 0.323258 0.090555 O\n0.925936 0.176742 0.590555 O\n0.074064 0.676741 0.909444 O\n0.854361 0.536284 0.422065 O\n0.682368 0.002191 0.110168 O\n",
"nsites": 56,
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"elements": [
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],
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"density_atomic": 0.08577057592648647,
"volume": 652.9045584117019,
"volume_molar": 7.021219917144484,
"formula_full": "Na8 Sr4 Mg4 P8 O32",
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},
{
"id": "jvasp-97662",
"created_at": "2022-09-04T14:35:55.311094Z",
"updated_at": "2022-09-04T14:35:55.311121Z",
"structure_string": "Na4 Li4 H16 C8 O20\n1.0\n6.788233 -0.058049 -0.982119\n-0.640548 7.603407 -2.838634\n0.299767 0.023287 10.252358\nNa Li H C O\n4 4 16 8 20\ndirect\n0.407599 0.139553 0.645664 Na\n0.592401 0.860448 0.354337 Na\n0.902794 0.147780 0.649178 Na\n0.097206 0.852220 0.350823 Na\n0.214417 0.427975 0.856189 Li\n0.785582 0.572026 0.143812 Li\n0.676971 0.872255 0.798725 Li\n0.323029 0.127746 0.201276 Li\n0.305860 0.793148 0.973219 H\n0.694139 0.206852 0.026782 H\n0.862298 0.036328 0.128793 H\n0.137702 0.963672 0.871208 H\n0.672658 0.418859 0.513868 H\n0.327341 0.581142 0.486133 H\n0.967009 0.614034 0.500152 H\n0.032990 0.385967 0.499848 H\n0.131636 0.534276 0.163176 H\n0.932573 0.569917 0.740503 H\n0.868363 0.465725 0.836825 H\n0.562987 0.442086 0.270685 H\n0.437013 0.557915 0.729316 H\n0.447997 0.526803 0.168889 H\n0.552003 0.473198 0.831111 H\n0.067427 0.430084 0.259497 H\n0.798450 0.897840 0.092811 C\n0.296370 0.756626 0.066863 C\n0.703630 0.243375 0.933138 C\n0.201550 0.102160 0.907190 C\n0.903598 0.733666 0.566180 C\n0.376808 0.716619 0.559843 C\n0.096402 0.266334 0.433821 C\n0.623192 0.283382 0.440157 C\n0.564703 0.546426 0.239693 O\n0.435296 0.453575 0.760308 O\n0.267167 0.593410 0.046055 O\n0.732833 0.406591 0.953945 O\n0.316187 0.878938 0.186124 O\n0.683812 0.121063 0.813876 O\n0.714856 0.827021 0.968779 O\n0.285144 0.172980 0.031222 O\n0.817791 0.823424 0.184373 O\n0.182209 0.176577 0.815628 O\n0.436666 0.735485 0.686446 O\n0.631038 0.161101 0.489570 O\n0.368962 0.838900 0.510431 O\n0.874442 0.741406 0.688054 O\n0.125558 0.258595 0.311947 O\n0.867655 0.849042 0.512219 O\n0.132345 0.150959 0.487781 O\n0.960435 0.466536 0.769115 O\n0.563333 0.264516 0.313555 O\n0.039565 0.533465 0.230886 O\n",
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"elements": [
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"volume": 531.5321625098381,
"volume_molar": 6.155695194425845,
"formula_full": "Na4 Li4 H16 C8 O20",
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},
{
"id": "jvasp-95442",
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