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{
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{
"id": "jvasp-52911",
"created_at": "2022-09-04T14:37:00.310560Z",
"updated_at": "2022-09-04T14:37:00.310585Z",
"structure_string": "Li2 As2 H4 O2 F12\n1.0\n-3.718174 5.299984 3.059206\n3.718174 -5.299984 3.059206\n3.718174 5.299984 -3.059206\nLi As H O F\n2 2 4 2 12\ndirect\n-0.000001 -0.000001 0.500000 Li\n0.000001 0.500000 -0.000000 Li\n0.500000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.194521 0.518596 0.675924 H\n0.805479 0.481404 0.324075 H\n0.657329 0.481404 0.175925 H\n0.342671 0.518596 0.824074 H\n0.171772 0.421771 0.749999 O\n0.828229 0.578229 0.250000 O\n0.084872 0.136543 0.285851 F\n0.915128 0.200980 0.051671 F\n0.350693 0.799021 0.214148 F\n0.649308 0.863457 0.448328 F\n0.915128 0.863457 0.714148 F\n0.243068 0.715622 0.527445 F\n0.688178 0.715622 0.972554 F\n0.311823 0.284378 0.027446 F\n0.756932 0.284378 0.472554 F\n0.350692 0.136543 0.551671 F\n0.084872 0.799020 0.948328 F\n0.649307 0.200979 0.785851 F\n",
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{
"id": "jvasp-42301",
"created_at": "2022-09-04T14:35:55.204034Z",
"updated_at": "2022-09-04T14:35:55.204059Z",
"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n4.777418 0.000000 0.000000\n0.000000 5.616467 0.000000\n0.000000 0.000000 8.215352\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.497629 0.000000 0.568878 Li\n-0.002371 0.500000 0.431122 Li\n0.626747 0.000000 0.979785 Mn\n0.126746 0.500000 0.020214 Mn\n0.188929 0.000000 0.227055 P\n0.688930 0.500000 0.772945 P\n0.665893 0.640292 0.214911 H\n0.165893 0.859708 0.785089 H\n0.165893 0.140292 0.785089 H\n0.665893 0.359708 0.214911 H\n0.833711 0.720935 0.857254 O\n0.238025 0.000000 0.410473 O\n0.875294 0.000000 0.187524 O\n0.292795 0.000000 0.774581 O\n0.333711 0.220935 0.142746 O\n0.833711 0.279066 0.857254 O\n0.792795 0.500000 0.225418 O\n0.738025 0.500000 0.589527 O\n0.375294 0.500000 0.812476 O\n0.333711 0.779066 0.142746 O\n",
"nsites": 20,
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"formula_full": "Li2 Mn2 P2 H4 O10",
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{
"id": "jvasp-99362",
"created_at": "2022-09-04T14:36:14.401498Z",
"updated_at": "2022-09-04T14:36:14.401524Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.762480 0.000000 0.000000\n0.000000 8.995440 0.000000\n0.000000 0.000000 11.620890\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.388466 0.585308 0.188267 Li\n0.388466 0.914692 0.688267 Li\n0.888466 0.085308 0.311733 Li\n0.888466 0.414692 0.811733 Li\n0.363488 0.043547 0.142297 Al\n0.863488 0.956453 0.857703 Al\n0.363488 0.456453 0.642297 Al\n0.863488 0.543547 0.357703 Al\n0.772732 0.879505 0.114177 Si\n0.272732 0.379505 0.385822 Si\n0.272732 0.120495 0.885822 Si\n0.772732 0.620495 0.614177 Si\n0.873581 0.646888 0.949919 H\n0.373581 0.353112 0.050081 H\n0.683633 0.510704 0.986986 H\n0.183633 0.010704 0.513014 H\n0.683633 0.989296 0.486986 H\n0.183633 0.489296 0.013014 H\n0.873581 0.853112 0.449919 H\n0.373581 0.146888 0.550081 H\n0.029121 0.526924 0.676023 O\n0.029121 0.973076 0.176023 O\n0.218909 0.221363 0.309226 O\n0.718909 0.721363 0.190774 O\n0.985725 0.866678 0.728884 O\n0.864863 0.535931 0.947734 O\n0.860381 0.837213 0.979977 O\n0.860381 0.662787 0.479977 O\n0.360381 0.337213 0.520023 O\n0.360381 0.162787 0.020023 O\n0.218909 0.278637 0.809226 O\n0.485725 0.133322 0.271116 O\n0.718909 0.778637 0.690774 O\n0.485725 0.366678 0.771116 O\n0.864863 0.964069 0.447734 O\n0.529121 0.473076 0.323977 O\n0.985725 0.633322 0.228884 O\n0.529121 0.026924 0.823977 O\n0.364863 0.035931 0.552266 O\n0.364863 0.464069 0.052266 O\n",
"nsites": 40,
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"elements": [
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"density_atomic": 0.0803461414526056,
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"formula_full": "Li4 Al4 Si4 H8 O20",
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{
"id": "jvasp-102180",
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"structure_string": "Sr2 Mn1 Ga1 O5 F1\n1.0\n3.838734 -0.000000 0.000000\n0.000000 3.944790 0.000000\n0.000000 0.000000 7.743032\nSr Mn Ga O F\n2 1 1 5 1\ndirect\n0.499999 0.500000 0.763187 Sr\n0.499999 0.500000 0.236813 Sr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.499999 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.754749 O\n0.000000 0.000000 0.245250 O\n0.499999 0.000000 0.500000 O\n0.000000 0.500000 0.500000 F\n",
"nsites": 10,
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"density_atomic": 0.08528586095980258,
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"volume_molar": 7.061124425815891,
"formula_full": "Sr2 Mn1 Ga1 O5 F1",
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},
{
"id": "jvasp-55806",
"created_at": "2022-09-04T14:38:33.979343Z",
"updated_at": "2022-09-04T14:38:33.979366Z",
"structure_string": "K2 Mn2 P2 H4 O10\n1.0\n4.861874 0.000000 0.000000\n0.000000 5.703418 0.000000\n0.000000 0.000000 8.317321\nK Mn P H O\n2 2 2 4 10\ndirect\n0.628104 0.500000 0.458423 K\n0.128105 0.000000 0.541577 K\n0.522970 0.500000 0.019992 Mn\n0.022970 0.000000 0.980008 Mn\n0.083397 0.500000 0.778574 P\n0.583397 0.000000 0.221426 P\n0.073178 0.361382 0.202152 H\n0.573177 0.138618 0.797848 H\n0.073178 0.638618 0.202152 H\n0.573177 0.861382 0.797848 H\n0.725027 0.781519 0.138394 O\n0.194448 0.500000 0.214205 O\n0.694448 0.000000 0.785795 O\n0.272435 0.000000 0.184868 O\n0.772435 0.500000 0.815132 O\n0.635233 0.000000 0.402433 O\n0.135233 0.500000 0.597567 O\n0.725027 0.218482 0.138394 O\n0.225027 0.281519 0.861606 O\n0.225027 0.718482 0.861606 O\n",
"nsites": 20,
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"formula_full": "K2 Mn2 P2 H4 O10",
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},
{
"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",
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],
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"formula_full": "Li2 Fe2 P2 H4 O10",
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{
"id": "jvasp-98415",
"created_at": "2022-09-04T14:35:54.745857Z",
"updated_at": "2022-09-04T14:35:54.745881Z",
"structure_string": "K2 Al2 H4 C2 O10\n1.0\n3.099975 5.997269 -0.000000\n-3.099975 5.997269 -0.000000\n0.000000 0.000000 5.668112\nK Al H C O\n2 2 4 2 10\ndirect\n0.341492 0.341492 0.750000 K\n0.658509 0.658509 0.250000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.213875 0.625580 0.250000 H\n0.374420 0.786125 0.750000 H\n0.786125 0.374420 0.750000 H\n0.625580 0.213875 0.250000 H\n0.786864 0.786864 0.750000 C\n0.213136 0.213136 0.250000 C\n0.320126 0.320126 0.250000 O\n0.784159 0.190317 0.250000 O\n0.809683 0.215841 0.750000 O\n0.215841 0.809683 0.750000 O\n0.190317 0.784159 0.250000 O\n0.159490 0.159490 0.450545 O\n0.840510 0.840510 0.549454 O\n0.159490 0.159490 0.049454 O\n0.840510 0.840510 0.950545 O\n0.679874 0.679874 0.750000 O\n",
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"formula_full": "K2 Al2 H4 C2 O10",
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{
"id": "jvasp-98614",
"created_at": "2022-09-04T14:36:15.941607Z",
"updated_at": "2022-09-04T14:36:15.941623Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.950955 0.000000 0.000000\n0.000000 8.199109 0.000000\n0.000000 0.000000 11.364242\nLi Al Si H O\n4 4 4 8 20\ndirect\n-0.083921 0.019121 0.593901 Li\n-0.083921 0.480880 0.093901 Li\n0.416079 -0.019121 0.406099 Li\n0.416079 0.519121 0.906099 Li\n0.450138 0.658605 0.288726 Al\n-0.049862 0.158604 0.211274 Al\n0.450138 0.841396 0.788726 Al\n-0.049862 0.341396 0.711274 Al\n0.858754 0.693681 0.721751 Si\n0.358755 0.306319 0.278249 Si\n0.358755 0.193681 0.778249 Si\n0.858754 0.806319 0.221751 Si\n-0.018340 0.692981 0.953564 H\n0.481659 0.307019 0.046436 H\n0.702678 0.226993 0.445954 H\n0.202678 0.726993 0.054046 H\n-0.018340 0.807019 0.453564 H\n0.481659 0.192981 0.546435 H\n0.202678 0.773007 0.554046 H\n0.702678 0.273007 -0.054046 H\n0.141510 0.852729 0.495159 O\n0.182771 0.188518 0.650522 O\n0.674789 0.266204 0.262845 O\n0.682770 0.811482 0.349478 O\n0.641509 0.147271 0.504841 O\n-0.157289 -0.023274 0.149217 O\n0.174789 0.766204 0.237155 O\n0.342710 0.023274 0.850783 O\n0.188809 0.350915 0.833254 O\n0.188809 0.149085 0.333254 O\n0.174789 0.733796 0.737155 O\n0.674789 0.233796 0.762845 O\n0.141510 0.647271 0.995159 O\n0.688808 0.850915 0.666745 O\n0.682770 0.688518 0.849478 O\n0.182771 0.311482 0.150522 O\n0.688808 0.649085 0.166745 O\n0.641509 0.352729 0.004841 O\n0.342710 0.476726 0.350783 O\n-0.157289 0.523275 0.649217 O\n",
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"formula_full": "Li4 Al4 Si4 H8 O20",
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},
{
"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",
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{
"id": "jvasp-52768",
"created_at": "2022-09-04T14:37:34.541351Z",
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"structure_string": "K2 Na1 V1 O1 F5\n1.0\n5.080995 0.028838 2.909968\n1.700462 4.809633 2.945287\n-0.020392 0.028838 5.855254\nK Na V O F\n2 1 1 1 5\ndirect\n0.255170 0.244830 0.255170 K\n0.755171 0.744830 0.755170 K\n0.503600 0.496400 0.503600 Na\n0.018775 0.981224 0.018776 V\n0.220906 0.779094 0.220906 O\n0.226291 0.239271 0.760729 F\n0.760730 0.239271 0.226291 F\n0.226291 0.773709 0.760729 F\n0.760730 0.773709 0.226291 F\n0.772339 0.227662 0.772338 F\n",
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},
{
"id": "jvasp-47705",
"created_at": "2022-09-04T14:37:29.028216Z",
"updated_at": "2022-09-04T14:37:29.028242Z",
"structure_string": "Li2 V2 H4 O2 F10\n1.0\n5.581600 0.120319 -0.016920\n-2.007528 5.209470 0.016919\n-0.608753 0.408221 7.650482\nLi V H O F\n2 2 4 2 10\ndirect\n0.260119 0.711756 0.494524 Li\n0.711756 0.260119 0.005476 Li\n0.237769 0.237769 0.250000 V\n0.764922 0.764922 0.750000 V\n0.122355 0.205412 0.839773 H\n0.205412 0.122355 0.660227 H\n0.799454 0.874245 0.343535 H\n0.874245 0.799454 0.156465 H\n0.923844 0.923845 0.250000 O\n0.077894 0.077894 0.750000 O\n0.844252 0.641566 0.976621 F\n0.077133 0.417667 0.365352 F\n0.088987 0.315010 0.036038 F\n0.630771 0.978217 0.846129 F\n0.481341 0.481341 0.750000 F\n0.315011 0.088987 0.463962 F\n0.641566 0.844251 0.523379 F\n0.516808 0.516808 0.250000 F\n0.417667 0.077133 0.134648 F\n0.978217 0.630771 0.653871 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"V",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-V",
"density": 2.531136179403801,
"density_atomic": 0.08919700717745552,
"volume": 224.22276971928477,
"volume_molar": 6.751505404232992,
"formula_full": "Li2 V2 H4 O2 F10",
"formula_reduced": "LiVH2OF5",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 1.18344691125,
"spacegroup": 5
},
{
"id": "jvasp-31243",
"created_at": "2022-09-04T14:38:32.364092Z",
"updated_at": "2022-09-04T14:38:32.364118Z",
"structure_string": "K2 Na1 Ti1 O1 F5\n1.0\n5.912642 -0.014049 0.019867\n2.944154 5.099424 0.000000\n2.968487 1.685759 4.827652\nK Na Ti O F\n2 1 1 1 5\ndirect\n0.256716 0.243284 0.256716 K\n0.756716 0.743284 0.756716 K\n0.500930 0.499069 0.500931 Na\n0.019223 0.980776 0.019223 Ti\n0.223596 0.776404 0.223596 O\n0.226375 0.238648 0.761352 F\n0.226374 0.773625 0.761352 F\n0.761351 0.238648 0.226375 F\n0.761351 0.773625 0.226375 F\n0.767368 0.232632 0.767368 F\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Na",
"Ti",
"O",
"F"
],
"chemical_system": "F-K-Na-O-Ti",
"density": 2.9666471791631888,
"density_atomic": 0.06870188488923204,
"volume": 145.5564140070245,
"volume_molar": 8.765612136711372,
"formula_full": "K2 Na1 Ti1 O1 F5",
"formula_reduced": "K2NaTiOF5",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 0.0286558245833332,
"spacegroup": 107
}
]
}