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{
"id": "jvasp-52878",
"created_at": "2022-09-04T14:37:06.591037Z",
"updated_at": "2022-09-04T14:37:06.591057Z",
"structure_string": "Ca2 Zn2 Si2 H4 O10\n1.0\n2.504434 7.979290 -0.592295\n-2.504434 7.979290 0.592295\n-0.002108 0.000000 5.454666\nCa Zn Si H O\n2 2 2 4 10\ndirect\n0.783907 0.072633 0.145122 Ca\n0.927366 0.216093 0.645123 Ca\n0.755936 0.743556 0.504837 Zn\n0.256445 0.244064 0.004836 Zn\n0.654287 0.620801 0.024226 Si\n0.379199 0.345713 0.524227 Si\n0.339936 0.686571 0.398705 H\n0.313429 0.660064 0.898706 H\n0.233813 0.934189 0.222720 H\n0.065811 0.766187 0.722720 H\n0.563091 0.347821 0.448299 O\n0.188568 0.896684 0.360282 O\n0.103316 0.811432 0.860282 O\n0.043961 0.669701 0.458182 O\n0.330299 0.956039 0.958182 O\n0.849519 0.565975 0.853505 O\n0.434025 0.150481 0.353505 O\n0.793255 0.523145 0.324126 O\n0.476855 0.206745 0.824126 O\n0.652179 0.436909 0.948300 O\n",
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{
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"created_at": "2022-09-04T14:36:41.845421Z",
"updated_at": "2022-09-04T14:36:41.845447Z",
"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,
"volume": 117.25272967242785,
"volume_molar": 7.061124425815891,
"formula_full": "Sr2 Mn1 Ga1 O5 F1",
"formula_reduced": "Sr2MnGaO5F",
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"spacegroup": 47
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{
"id": "jvasp-52936",
"created_at": "2022-09-04T14:36:58.488129Z",
"updated_at": "2022-09-04T14:36:58.488155Z",
"structure_string": "Na2 Al2 H4 C2 O10\n1.0\n-3.372025 5.196913 2.811792\n3.372025 -5.196913 2.811792\n3.372025 5.196913 -2.811792\nNa Al H C O\n2 2 4 2 10\ndirect\n0.000033 0.990883 0.490916 Na\n-0.000033 0.490884 -0.009149 Na\n0.500000 0.491013 0.991013 Al\n-0.000000 0.991013 0.991013 Al\n0.279512 0.936344 0.715856 H\n0.720488 0.436345 0.656832 H\n0.720518 0.045706 0.266225 H\n0.279481 0.545705 0.325186 H\n0.500436 0.241004 0.241440 C\n0.499563 0.741003 0.740567 C\n0.775228 0.557735 0.832964 O\n0.622494 0.241022 0.363515 O\n0.377506 0.741021 0.618527 O\n0.764408 0.942524 0.803882 O\n0.235591 0.039474 0.178116 O\n0.638641 0.442525 0.178116 O\n0.361358 0.539474 0.803882 O\n0.224764 0.424290 0.149054 O\n0.775235 0.924290 0.199527 O\n0.224771 0.057736 0.782507 O\n",
"nsites": 20,
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"elements": [
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"volume": 197.09672797735865,
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"formula_full": "Na2 Al2 H4 C2 O10",
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"spacegroup": 74
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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",
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"formula_full": "Li2 Mn2 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",
"nsites": 20,
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"formula_full": "K2 Al2 H4 C2 O10",
"formula_reduced": "KAlH2CO5",
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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",
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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-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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"spacegroup": 33
},
{
"id": "jvasp-59276",
"created_at": "2022-09-04T14:38:08.886513Z",
"updated_at": "2022-09-04T14:38:08.886543Z",
"structure_string": "Li2 Ca2 Ta4 O12 F2\n1.0\n7.369841 0.038108 0.013081\n3.717923 6.439632 0.000000\n3.706601 2.153081 5.995125\nLi Ca Ta O F\n2 2 4 12 2\ndirect\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 -0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n-0.000000 -0.000000 0.500000 Ta\n-0.000000 0.500000 0.000000 Ta\n0.677933 0.065998 0.074828 O\n0.074828 0.681239 0.677934 O\n0.074828 0.065998 0.677934 O\n0.324969 0.925030 0.324970 O\n0.677933 0.681239 0.074828 O\n0.675030 0.074970 0.675031 O\n0.925172 0.318760 0.322066 O\n0.322066 0.934001 0.925173 O\n0.925171 0.934002 0.322066 O\n0.934586 0.315413 0.934587 O\n0.065413 0.684586 0.065414 O\n0.322066 0.318759 0.925173 O\n0.632614 0.617385 0.632615 F\n0.367385 0.382614 0.367386 F\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.07761069226992987,
"volume": 283.46609670074884,
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"formula_full": "Li2 Ca2 Ta4 O12 F2",
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},
{
"id": "jvasp-53210",
"created_at": "2022-09-04T14:38:13.522969Z",
"updated_at": "2022-09-04T14:38:13.522985Z",
"structure_string": "Nd2 Ti4 Cd2 O12 F2\n1.0\n6.254675 0.162243 3.692904\n2.184977 6.180049 3.784492\n0.070812 0.162243 7.263158\nNd Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 -0.000000 Nd\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n-0.000000 -0.000000 0.500000 Cd\n0.500000 -0.000000 -0.000000 Cd\n0.824372 0.819970 0.419315 O\n0.832659 0.417340 0.832660 O\n0.419315 0.819970 0.824373 O\n0.824372 0.436341 0.419316 O\n0.409276 0.840724 0.409275 O\n0.419315 0.436341 0.824373 O\n0.175628 0.563659 0.580685 O\n0.590724 0.159275 0.590725 O\n0.580684 0.180029 0.175628 O\n0.175627 0.180029 0.580685 O\n0.167341 0.582660 0.167340 O\n0.580684 0.563659 0.175627 O\n0.122785 0.127215 0.122785 F\n0.877214 0.872785 0.877215 F\n",
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{
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"created_at": "2022-09-04T14:38:13.458492Z",
"updated_at": "2022-09-04T14:38:13.458512Z",
"structure_string": "Yb2 Ti4 Cd2 O12 F2\n1.0\n6.206162 0.032019 3.613911\n2.092700 5.919051 3.624664\n0.026658 0.032019 7.181649\nYb Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 -0.000000 Yb\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.827466 0.826545 0.420076 O\n0.828841 0.421159 0.828841 O\n0.420077 0.826545 0.827465 O\n0.827466 0.425912 0.420077 O\n0.420077 0.425912 0.827466 O\n0.419600 0.830400 0.419599 O\n0.579923 0.173455 0.172534 O\n0.580400 0.169600 0.580400 O\n0.172534 0.574088 0.579923 O\n0.172534 0.173455 0.579923 O\n0.171159 0.578841 0.171158 O\n0.579923 0.574088 0.172534 O\n0.118397 0.131603 0.118396 F\n0.881603 0.868397 0.881603 F\n",
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{
"id": "jvasp-59274",
"created_at": "2022-09-04T14:38:10.826541Z",
"updated_at": "2022-09-04T14:38:10.826566Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n7.440554 -0.036316 -0.013273\n3.688827 6.461866 -0.013273\n3.698956 2.135594 6.040369\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.625000 0.124999 0.625001 Sr\n0.125000 0.625000 0.625001 Sr\n0.625000 0.625000 0.125001 Li\n0.625000 0.624999 0.625001 Li\n0.625000 0.124999 0.125000 Ta\n0.125000 0.625000 0.125000 Ta\n0.125000 0.125000 0.125000 Ta\n0.125000 0.125000 0.625000 Ta\n0.813255 0.813255 0.186746 O\n0.809422 0.189411 0.806078 O\n0.809421 0.189411 0.195090 O\n0.189412 0.809421 0.806078 O\n0.196753 0.196752 0.803248 O\n0.436744 0.436744 0.063256 O\n0.189412 0.809421 0.195090 O\n0.440579 0.060588 0.054911 O\n0.060588 0.440579 0.443923 O\n0.053248 0.053247 0.446753 O\n0.060588 0.440579 0.054911 O\n0.440579 0.060588 0.443923 O\n0.724146 0.724145 0.775855 F\n0.525854 0.525854 0.474146 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.507131191764485,
"density_atomic": 0.0754316704501892,
"volume": 291.65468388410613,
"volume_molar": 7.983570725742685,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy_above_hull": 2.7751741811363635,
"spacegroup": 74
},
{
"id": "jvasp-55135",
"created_at": "2022-09-04T14:38:29.830938Z",
"updated_at": "2022-09-04T14:38:29.830967Z",
"structure_string": "K2 Sr2 Nb4 O12 F2\n1.0\n3.907790 0.000043 -0.000255\n-0.000037 7.779363 -0.000072\n-1.953332 -3.889461 11.209787\nK Sr Nb O F\n2 2 4 12 2\ndirect\n0.237142 0.237113 0.474225 K\n0.762858 0.762886 0.525775 K\n-0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.607938 0.353797 0.215841 Nb\n0.607932 0.862045 0.215841 Nb\n0.392062 0.646203 0.784159 Nb\n0.392067 0.137955 0.784159 Nb\n0.594725 0.594705 0.189410 O\n0.084626 0.332240 0.169218 O\n0.915380 0.163027 0.830782 O\n0.312382 0.593744 0.624825 O\n0.405275 0.405295 0.810590 O\n0.422331 0.922350 0.844699 O\n0.915374 0.667760 0.830782 O\n0.084619 0.836972 0.169218 O\n0.687618 0.406256 0.375175 O\n0.577669 0.077650 0.155301 O\n0.312392 0.031080 0.624825 O\n0.687607 0.968919 0.375175 O\n0.500000 0.276842 0.000000 F\n0.499999 0.723157 -0.000000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Sr",
"Nb",
"O",
"F"
],
"chemical_system": "F-K-Nb-O-Sr",
"density": 4.166536626395841,
"density_atomic": 0.0645589411910334,
"volume": 340.7738663944442,
"volume_molar": 9.32812813980353,
"formula_full": "K2 Sr2 Nb4 O12 F2",
"formula_reduced": "KSrNb2O6F",
"formula_anonymous": "ABCD2E6",
"energy_above_hull": 2.3472722175,
"spacegroup": 71
}
]
}