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{
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"results": [
{
"id": "jvasp-48917",
"created_at": "2022-09-04T14:35:46.722409Z",
"updated_at": "2022-09-04T14:35:46.722420Z",
"structure_string": "Li1 Mn7 O9 F3\n1.0\n4.286152 2.474611 3.356852\n-4.286152 2.474612 3.356852\n0.000000 -4.949223 3.356852\nLi Mn O F\n1 7 9 3\ndirect\n0.535232 0.535232 0.535232 Li\n0.084089 0.754695 0.548581 Mn\n0.419418 0.942281 0.240333 Mn\n0.240333 0.419418 0.942281 Mn\n0.981508 0.981508 0.981508 Mn\n0.754695 0.548581 0.084089 Mn\n0.548581 0.084089 0.754695 Mn\n0.942281 0.240333 0.419418 Mn\n0.872409 0.058069 0.689815 O\n0.959204 0.300950 0.089003 O\n0.849037 0.573350 0.407932 O\n0.300950 0.089003 0.959204 O\n0.058069 0.689815 0.872408 O\n0.689815 0.872409 0.058069 O\n0.407932 0.849037 0.573350 O\n0.089003 0.959204 0.300950 O\n0.573350 0.407933 0.849037 O\n0.389621 0.583758 0.220707 F\n0.220707 0.389621 0.583758 F\n0.583758 0.220707 0.389621 F\n",
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{
"id": "jvasp-101809",
"created_at": "2022-09-04T14:36:47.796581Z",
"updated_at": "2022-09-04T14:36:47.796604Z",
"structure_string": "H12 C16 S2 O2\n1.0\n5.198707 -0.043443 0.359426\n2.428865 5.586964 -0.149107\n-0.048824 -0.321552 11.740754\nH C S O\n12 16 2 2\ndirect\n0.231903 0.277467 0.026423 H\n0.594896 0.617270 0.676460 H\n0.094886 0.617257 0.176458 H\n0.839603 0.510879 0.866301 H\n0.206358 0.845423 0.517764 H\n0.706346 0.845423 0.017770 H\n0.339608 0.510875 0.366298 H\n0.392116 0.139628 0.843832 H\n0.955116 0.343580 0.259942 H\n0.455124 0.343583 0.759940 H\n0.731905 0.277477 0.526426 H\n0.892114 0.139628 0.343838 H\n0.892182 0.747209 0.603733 C\n0.767258 0.583756 0.611194 C\n0.267249 0.583748 0.111194 C\n0.843199 0.396402 0.526026 C\n0.343194 0.396394 0.026025 C\n0.042906 0.224283 0.327841 C\n0.542909 0.224284 0.827839 C\n0.392170 0.747202 0.103735 C\n0.181939 0.527807 0.435836 C\n0.539823 0.373943 0.934307 C\n0.108182 0.716950 0.520539 C\n0.608172 0.716949 0.020543 C\n0.681933 0.527807 0.935838 C\n0.303987 0.022601 0.274954 C\n0.803993 0.022603 0.774953 C\n0.039826 0.373945 0.434306 C\n0.590749 0.878840 0.334339 S\n0.090746 0.878836 0.834342 S\n0.249768 0.968941 0.168181 O\n0.749786 0.968950 0.668178 O\n",
"nsites": 32,
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],
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"volume": 341.81667816681477,
"volume_molar": 6.432712968863054,
"formula_full": "H12 C16 S2 O2",
"formula_reduced": "H6C8SO",
"formula_anonymous": "ABC6D8",
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"spacegroup": 1
},
{
"id": "jvasp-43381",
"created_at": "2022-09-04T14:38:12.497209Z",
"updated_at": "2022-09-04T14:38:12.497233Z",
"structure_string": "Li4 Ti6 Nb2 O16\n1.0\n5.945757 -0.000015 0.000004\n-2.972892 5.149200 -0.000007\n-0.000039 0.000068 9.769822\nLi Ti Nb O\n4 6 2 16\ndirect\n0.333348 0.666686 0.902984 Li\n0.000027 0.000020 0.994044 Li\n-0.000026 0.999994 0.494043 Li\n0.666652 0.333338 0.402984 Li\n0.169574 0.339163 0.216490 Ti\n0.169575 0.830432 0.216492 Ti\n0.830426 0.660857 0.716491 Ti\n0.339154 0.169591 0.716484 Ti\n0.660846 0.830435 0.216484 Ti\n0.830426 0.169589 0.716489 Ti\n0.333328 0.666674 0.486367 Nb\n0.666672 0.333346 0.986367 Nb\n0.325864 0.162942 0.096312 O\n0.837074 0.674160 0.096305 O\n0.666673 0.333349 0.605944 O\n0.515397 0.030809 0.837896 O\n0.515397 0.484610 0.837896 O\n0.674136 0.837078 0.596312 O\n0.484603 0.515412 0.337896 O\n0.030785 0.515402 0.337894 O\n0.162924 0.325857 0.596303 O\n0.000003 0.000013 0.812504 O\n-0.000003 0.000009 0.312504 O\n0.333327 0.666676 0.105944 O\n0.969215 0.484616 0.837895 O\n0.162927 0.837088 0.596305 O\n0.484604 0.969214 0.337896 O\n0.837077 0.162932 0.096302 O\n",
"nsites": 28,
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"elements": [
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"Nb",
"O"
],
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"density_atomic": 0.09361061452584578,
"volume": 299.1113790014618,
"volume_molar": 6.433181525944683,
"formula_full": "Li4 Ti6 Nb2 O16",
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},
{
"id": "jvasp-59742",
"created_at": "2022-09-04T14:37:40.265906Z",
"updated_at": "2022-09-04T14:37:40.265932Z",
"structure_string": "Cu6 Pb1 O8\n1.0\n5.279961 -0.000000 3.048387\n1.759987 4.977995 3.048387\n-0.000000 -0.000000 6.096773\nCu Pb O\n6 1 8\ndirect\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Pb\n0.250000 0.250000 0.250000 O\n0.748232 0.251768 0.251768 O\n0.748232 0.748233 0.251768 O\n0.251768 0.251768 0.748232 O\n0.748232 0.251768 0.748232 O\n0.251768 0.748233 0.251768 O\n0.750000 0.750001 0.750000 O\n0.251768 0.748233 0.748232 O\n",
"nsites": 15,
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"elements": [
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"density_atomic": 0.09360651206658294,
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},
{
"id": "jvasp-103995",
"created_at": "2022-09-04T14:36:45.050952Z",
"updated_at": "2022-09-04T14:36:45.050987Z",
"structure_string": "Sn2 H16 C8 Cl4\n1.0\n3.991139 -0.001482 0.003465\n0.001675 5.993984 0.782007\n-0.011835 -0.105332 13.383367\nSn H C Cl\n2 16 8 4\ndirect\n0.092592 0.160459 0.038815 Sn\n0.137482 0.660467 0.538814 Sn\n0.988766 0.542248 0.115856 H\n0.412896 0.456773 0.134463 H\n0.810123 0.270584 0.264114 H\n0.241009 0.042254 0.615879 H\n0.816914 0.956693 0.634457 H\n0.419671 0.770523 0.764130 H\n0.007547 0.668596 0.780166 H\n0.222232 0.168635 0.280166 H\n0.240937 0.278675 0.461742 H\n0.419681 0.550400 0.313497 H\n0.007569 0.652350 0.297447 H\n0.412846 0.864124 0.943166 H\n0.988698 0.778697 0.961759 H\n0.222256 0.152297 0.797460 H\n0.810133 0.050378 0.813499 H\n0.816867 0.364297 0.443154 H\n0.151731 0.403309 0.145505 C\n0.074734 0.318990 0.254872 C\n0.078097 0.903279 0.645512 C\n0.074737 0.001953 0.822750 C\n0.155070 0.501996 0.322741 C\n0.078066 0.417673 0.432106 C\n0.151698 0.917615 0.932117 C\n0.155066 0.818945 0.754879 C\n0.600678 0.429773 0.643168 Cl\n0.629166 0.391116 0.934454 Cl\n0.629188 0.929804 0.143171 Cl\n0.600649 0.891168 0.434452 Cl\n",
"nsites": 30,
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"elements": [
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"C",
"Cl"
],
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"density_atomic": 0.09360462975895555,
"volume": 320.4969676954443,
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"formula_full": "Sn2 H16 C8 Cl4",
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},
{
"id": "jvasp-48377",
"created_at": "2022-09-04T14:36:46.325826Z",
"updated_at": "2022-09-04T14:36:46.325853Z",
"structure_string": "Co4 O2 F6\n1.0\n-0.120215 4.613947 3.013126\n-0.120215 4.613947 -3.013126\n-4.613947 0.120215 -3.013126\nCo O F\n4 2 6\ndirect\n0.250000 0.250000 0.500000 Co\n0.749999 0.750001 0.499999 Co\n-0.000001 0.960324 0.039677 Co\n0.499999 0.539678 0.960322 Co\n0.499999 0.827195 0.672806 O\n-0.000001 0.672808 0.327193 O\n0.046378 0.750001 0.796379 F\n0.546378 0.250000 0.796379 F\n-0.000001 0.277998 0.722003 F\n0.500000 0.222003 0.277997 F\n0.953621 0.250001 0.203620 F\n0.453621 0.750001 0.203620 F\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Co-F-O",
"density": 4.944230567436954,
"density_atomic": 0.09360168656673921,
"volume": 128.20281813451987,
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},
{
"id": "jvasp-120244",
"created_at": "2022-09-04T14:38:46.197574Z",
"updated_at": "2022-09-04T14:38:46.197593Z",
"structure_string": "Hf1 O2\n1.0\n3.639459 0.285890 -0.219262\n2.114155 -2.866840 0.773155\n-0.288257 1.191021 -3.247029\nHf O\n1 2\ndirect\n0.750783 0.074156 0.872217 Hf\n0.005398 0.564536 0.109280 O\n0.496117 0.583790 0.635133 O\n",
"nsites": 3,
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],
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"volume": 32.05523733627866,
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"formula_full": "Hf1 O2",
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"spacegroup": 166
},
{
"id": "jvasp-113161",
"created_at": "2022-09-04T14:38:46.001415Z",
"updated_at": "2022-09-04T14:38:46.001439Z",
"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n4.793963 -0.168261 0.006898\n-0.186947 5.247021 -1.983614\n0.040376 -0.914026 8.851985\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.062821 0.078700 0.370604 Li\n0.581344 0.399713 0.604591 Li\n0.512567 0.511174 0.013062 Fe\n0.011816 -0.013883 0.975367 Fe\n0.589787 0.160288 0.211930 P\n0.082978 0.348118 0.773187 P\n0.007736 0.557365 0.213485 H\n0.493499 0.805475 0.807998 H\n0.657889 -0.021717 0.732486 H\n0.253516 0.630890 0.340164 H\n0.210839 0.643658 0.880936 O\n0.270083 0.153314 0.202042 O\n0.760490 0.332397 0.778318 O\n0.710341 0.263303 0.388734 O\n0.197163 0.241328 0.596882 O\n0.668447 0.817437 0.750979 O\n0.172506 0.688572 0.262572 O\n0.723441 0.326129 0.121556 O\n0.202034 0.202585 0.872867 O\n0.701899 0.875147 0.102237 O\n",
"nsites": 20,
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],
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"density_atomic": 0.09358652443683248,
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"formula_full": "Li2 Fe2 P2 H4 O10",
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},
{
"id": "jvasp-29891",
"created_at": "2022-09-04T14:37:35.095744Z",
"updated_at": "2022-09-04T14:37:35.095762Z",
"structure_string": "Mn4 H8 S4 O16\n1.0\n4.851728 -0.164297 0.000000\n-0.234196 5.954803 0.000000\n0.000000 0.000000 11.850946\nMn H S O\n4 8 4 16\ndirect\n0.631665 0.795715 0.721239 Mn\n0.368335 0.204284 0.278762 Mn\n0.131665 0.295716 0.778762 Mn\n0.868335 0.704283 0.221239 Mn\n0.972453 0.743183 0.516892 H\n0.527546 0.756816 0.016892 H\n0.609680 0.414838 0.893352 H\n0.472453 0.243183 0.983109 H\n0.890320 0.085160 0.393351 H\n0.390320 0.585161 0.106649 H\n0.109679 0.914839 0.606649 H\n0.027547 0.256816 0.483109 H\n0.568516 0.288522 0.599071 S\n0.931484 0.211477 0.099071 S\n0.431484 0.711477 0.400929 S\n0.068515 0.788522 0.900929 S\n0.449057 0.305597 0.906670 O\n0.050943 0.194403 0.406670 O\n0.550943 0.694402 0.093330 O\n0.949057 0.805596 0.593330 O\n0.874167 0.289152 0.627675 O\n0.125832 0.710847 0.372325 O\n0.374167 0.789152 0.872325 O\n0.075078 0.426761 0.156872 O\n0.575077 0.926761 0.343128 O\n0.924922 0.573238 0.843129 O\n0.951164 0.973804 0.823753 O\n0.548835 0.526194 0.323753 O\n0.048836 0.026195 0.176247 O\n0.451164 0.473805 0.676247 O\n0.625833 0.210847 0.127675 O\n0.424922 0.073238 0.656872 O\n",
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],
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"density_atomic": 0.09358621921423667,
"volume": 341.93068454604315,
"volume_molar": 6.434858476560715,
"formula_full": "Mn4 H8 S4 O16",
"formula_reduced": "MnH2SO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 14
},
{
"id": "jvasp-97013",
"created_at": "2022-09-04T14:36:31.357282Z",
"updated_at": "2022-09-04T14:36:31.357299Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n10.547526 0.000000 0.000000\n0.000000 8.136637 0.000000\n0.000000 0.000000 4.980353\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.811682 0.319878 0.751440 Li\n0.188318 0.680122 0.251440 Li\n0.688319 0.819878 0.251440 Li\n0.311682 0.180122 0.751440 Li\n0.655936 0.417430 0.245452 Al\n0.344065 0.582570 0.745452 Al\n0.844065 0.917431 0.745452 Al\n0.155935 0.082570 0.245452 Al\n0.858019 0.128774 0.244335 Si\n0.141981 0.871227 0.744335 Si\n0.641981 0.628774 0.744335 Si\n0.358019 0.371226 0.244335 Si\n0.482310 0.958693 0.113332 H\n0.982310 0.541308 0.113332 H\n0.017690 0.458693 0.613332 H\n0.517690 0.041308 0.613332 H\n0.469651 0.829197 0.360903 H\n0.969651 0.670804 0.360903 H\n0.030349 0.329196 0.860902 H\n0.530349 0.170804 0.860902 H\n0.019616 0.579720 0.284751 O\n0.980384 0.420281 0.784751 O\n0.170540 0.893330 0.067190 O\n0.829460 0.106671 0.567189 O\n0.329460 0.393330 0.567189 O\n0.670541 0.606671 0.067190 O\n0.184009 0.042761 0.590099 O\n0.815991 0.957240 0.090099 O\n0.315991 0.542761 0.090099 O\n0.272818 0.218817 0.127007 O\n0.727182 0.781184 0.627006 O\n0.227182 0.718817 0.627006 O\n0.772818 0.281184 0.127007 O\n0.006646 0.167826 0.179189 O\n0.993354 0.832174 0.679189 O\n0.493354 0.667826 0.679189 O\n0.506647 0.332174 0.179189 O\n0.519617 0.920281 0.284751 O\n0.684009 0.457239 0.590099 O\n0.480384 0.079719 0.784751 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.2380974560215425,
"density_atomic": 0.09358458514524011,
"volume": 427.4208186948882,
"volume_molar": 6.4349708348376415,
"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
"formula_anonymous": "ABCD2E5",
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"spacegroup": 33
},
{
"id": "jvasp-9481",
"created_at": "2022-09-04T14:38:31.431737Z",
"updated_at": "2022-09-04T14:38:31.431761Z",
"structure_string": "Mg2 Ti2 Si2 O10\n1.0\n5.426538 -0.149801 -0.021864\n-1.503961 4.905376 0.050567\n-1.810474 -2.078394 6.465508\nMg Ti Si O\n2 2 2 10\ndirect\n0.275543 0.153269 0.707732 Mg\n0.691585 0.852217 0.215920 Mg\n0.994697 0.512506 0.502148 Ti\n0.005262 0.492056 0.005718 Ti\n0.675684 0.807663 0.772867 Si\n0.332514 0.193540 0.255626 Si\n0.633659 0.519518 0.854211 O\n0.879224 0.807545 0.632694 O\n0.358619 0.474403 0.170012 O\n0.146819 0.204149 0.410829 O\n0.630385 0.191550 0.387168 O\n0.217985 0.898981 0.059278 O\n0.382374 0.810735 0.635713 O\n0.791786 0.079961 0.988106 O\n0.928338 0.614188 0.264874 O\n0.054194 0.389717 0.759070 O\n",
"nsites": 16,
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"elements": [
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"density": 3.501396426283535,
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"volume": 170.97157975805365,
"volume_molar": 6.4350932453910366,
"formula_full": "Mg2 Ti2 Si2 O10",
"formula_reduced": "MgTiSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 1
},
{
"id": "jvasp-21076",
"created_at": "2022-09-04T14:38:31.265475Z",
"updated_at": "2022-09-04T14:38:31.265500Z",
"structure_string": "Li2 Ti4 O8\n1.0\n5.160405 -0.000000 2.979361\n1.720135 4.865277 2.979361\n0.000000 0.000000 5.958722\nLi Ti O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Li\n0.875001 0.875001 0.874998 Li\n0.500001 0.500000 0.499999 Ti\n0.500000 0.000000 0.499999 Ti\n0.000000 0.500000 0.499999 Ti\n0.500001 0.500000 -0.000001 Ti\n0.261918 0.261918 0.714248 O\n0.738084 0.738083 0.738081 O\n0.738084 0.738083 0.285750 O\n0.261918 0.714249 0.261917 O\n0.261918 0.261918 0.261917 O\n0.285752 0.738083 0.738081 O\n0.738083 0.285752 0.738081 O\n0.714249 0.261918 0.261917 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.699975261639829,
"density_atomic": 0.09358011028368843,
"volume": 149.6044400627329,
"volume_molar": 6.435278545562577,
"formula_full": "Li2 Ti4 O8",
"formula_reduced": "LiTi2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4940058095238093,
"spacegroup": 227
}
]
}