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{
"id": "jvasp-44600",
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"structure_string": "Na4 V2 B2 As2 O14\n1.0\n0.000000 5.488995 -0.018879\n6.565377 0.000000 0.000000\n0.000000 -0.448235 -9.155905\nNa V B As O\n4 2 2 2 14\ndirect\n0.771149 0.006130 0.206632 Na\n0.771149 0.493871 0.206632 Na\n0.228853 0.506130 0.793368 Na\n0.228853 0.993871 0.793368 Na\n0.218479 0.250000 0.329748 V\n0.781523 0.750000 0.670251 V\n0.288735 0.250000 0.074125 B\n0.711266 0.750000 0.925875 B\n0.280730 0.750000 0.438742 As\n0.719271 0.250000 0.561257 As\n0.534800 0.750000 0.803472 O\n0.807449 0.044121 0.667451 O\n0.807449 0.455879 0.667451 O\n0.128582 0.750000 0.596996 O\n0.406658 0.250000 0.526006 O\n0.593344 0.750000 0.473993 O\n0.058960 0.250000 0.140221 O\n0.192553 0.544121 0.332549 O\n0.192553 0.955880 0.332549 O\n0.465202 0.250000 0.196527 O\n0.941042 0.750000 0.859778 O\n0.664625 0.750000 0.064144 O\n0.871419 0.250000 0.403003 O\n0.335376 0.250000 0.935855 O\n",
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{
"id": "jvasp-44574",
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"updated_at": "2022-09-04T14:38:10.614693Z",
"structure_string": "Na4 Mn2 As2 C2 O14\n1.0\n0.000000 5.311906 -0.108412\n6.650796 0.000000 0.000000\n0.000000 -0.156654 -9.118072\nNa Mn As C O\n4 2 2 2 14\ndirect\n0.785039 0.498603 0.221187 Na\n0.785039 0.001398 0.221187 Na\n0.214962 0.501398 0.778812 Na\n0.214962 0.998603 0.778812 Na\n0.228661 0.250000 0.349218 Mn\n0.771340 0.750000 0.650782 Mn\n0.304932 0.750000 0.428082 As\n0.695069 0.250000 0.571918 As\n0.302543 0.250000 0.072254 C\n0.697459 0.750000 0.927746 C\n0.497523 0.750000 0.848154 O\n0.773898 0.044577 0.675853 O\n0.773898 0.455423 0.675853 O\n0.162326 0.750000 0.595585 O\n0.367489 0.250000 0.545784 O\n0.632513 0.750000 0.454215 O\n0.089114 0.250000 0.150364 O\n0.226103 0.544578 0.324146 O\n0.226103 0.955423 0.324146 O\n0.502478 0.250000 0.151845 O\n0.910887 0.750000 0.849635 O\n0.704212 0.750000 0.065387 O\n0.837676 0.250000 0.404415 O\n0.295789 0.250000 0.934613 O\n",
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"formula_full": "Na4 Mn2 As2 C2 O14",
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{
"id": "jvasp-44453",
"created_at": "2022-09-04T14:38:06.226515Z",
"updated_at": "2022-09-04T14:38:06.226537Z",
"structure_string": "Li4 Fe2 Si2 C2 O14\n1.0\n0.000000 5.127399 -0.022356\n6.155897 0.000000 0.000000\n0.000000 -0.376353 -8.444556\nLi Fe Si C O\n4 2 2 2 14\ndirect\n0.780593 0.476216 0.214714 Li\n0.780593 0.023784 0.214714 Li\n0.219407 0.523784 0.785287 Li\n0.219407 0.976216 0.785287 Li\n0.208070 0.250000 0.346003 Fe\n0.791930 0.750000 0.653998 Fe\n0.295087 0.750000 0.435559 Si\n0.704914 0.250000 0.564442 Si\n0.275231 0.250000 0.047070 C\n0.724769 0.750000 0.952931 C\n0.520990 0.750000 0.856985 O\n0.801934 0.042549 0.673501 O\n0.801934 0.457452 0.673501 O\n0.175785 0.750000 0.610960 O\n0.381718 0.250000 0.539047 O\n0.618282 0.750000 0.460954 O\n0.051051 0.250000 0.117981 O\n0.198067 0.542549 0.326500 O\n0.198067 0.957452 0.326500 O\n0.479010 0.250000 0.143016 O\n0.948950 0.750000 0.882020 O\n0.715735 0.750000 0.102496 O\n0.824216 0.250000 0.389041 O\n0.284266 0.250000 0.897505 O\n",
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"formula_full": "Li4 Fe2 Si2 C2 O14",
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{
"id": "jvasp-44646",
"created_at": "2022-09-04T14:38:09.049029Z",
"updated_at": "2022-09-04T14:38:09.049060Z",
"structure_string": "K4 Cr2 P2 C2 O14\n1.0\n0.000000 5.500074 -0.035356\n6.612280 0.000000 0.000000\n0.000000 0.000968 -9.625883\nK Cr P C O\n4 2 2 2 14\ndirect\n0.244153 0.473264 0.244786 K\n0.244153 0.026736 0.244786 K\n0.755847 0.526736 0.755214 K\n0.755847 0.973264 0.755214 K\n0.773267 0.750000 0.356296 Cr\n0.226732 0.250000 0.643704 Cr\n0.722499 0.250000 0.432269 P\n0.277500 0.750000 0.567731 P\n0.725952 0.750000 0.103892 C\n0.274047 0.250000 0.896109 C\n0.454471 0.250000 0.804237 O\n0.229508 0.940816 0.658075 O\n0.229508 0.559184 0.658075 O\n0.892192 0.250000 0.560117 O\n0.550333 0.750000 0.520957 O\n0.449667 0.250000 0.479044 O\n0.936999 0.750000 0.167735 O\n0.770492 0.440816 0.341925 O\n0.770492 0.059184 0.341925 O\n0.545529 0.750000 0.195763 O\n0.063001 0.250000 0.832265 O\n0.302477 0.250000 0.023883 O\n0.107808 0.750000 0.439883 O\n0.697523 0.750000 0.976117 O\n",
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{
"id": "jvasp-48716",
"created_at": "2022-09-04T14:35:53.042754Z",
"updated_at": "2022-09-04T14:35:53.042774Z",
"structure_string": "Mn2 P2 H4 C2 O12\n1.0\n5.990732 0.000000 -0.010361\n-2.995366 7.488367 0.005180\n-2.069203 0.000000 5.146931\nMn P H C O\n2 2 4 2 12\ndirect\n0.194318 0.388638 0.500000 Mn\n0.805681 0.611363 0.500000 Mn\n0.330296 0.660591 0.000000 P\n0.669704 0.339409 0.000000 P\n0.179182 0.811351 0.180229 H\n0.632167 0.811351 0.819771 H\n0.367832 0.188650 0.180229 H\n0.820818 0.188650 0.819771 H\n0.102520 -0.000000 0.447799 C\n0.897480 -0.000000 0.552201 C\n0.816585 0.216260 -0.009773 O\n0.399674 0.216260 0.009773 O\n0.611226 0.448580 0.749840 O\n0.745973 0.849155 0.590062 O\n0.254027 0.150845 0.409937 O\n0.103181 0.849155 0.409937 O\n0.600326 0.783741 -0.009773 O\n0.183414 0.783741 0.009773 O\n0.162648 0.551420 0.749840 O\n0.837352 0.448580 0.250160 O\n0.388773 0.551420 0.250160 O\n0.896818 0.150845 0.590062 O\n",
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{
"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",
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{
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"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",
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{
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"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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"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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"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",
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{
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"created_at": "2022-09-04T14:37:01.856073Z",
"updated_at": "2022-09-04T14:37:01.856099Z",
"structure_string": "K2 Ca2 Nb4 O12 F2\n1.0\n6.534647 0.053625 3.807368\n2.228773 6.143049 3.807368\n0.000000 0.000000 7.614737\nK Ca Nb O F\n2 2 4 12 2\ndirect\n0.500000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n-0.000000 -0.000000 0.500000 Nb\n0.500000 0.000000 -0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n-0.000000 0.500000 0.000000 Nb\n0.926112 0.318597 0.940221 O\n0.940227 0.940229 0.309773 O\n0.318596 0.926113 0.940221 O\n0.926112 0.318597 0.315070 O\n0.681404 0.073888 0.684930 O\n0.681644 0.681645 0.068357 O\n0.681404 0.073888 0.059779 O\n0.318596 0.926113 0.315071 O\n0.073887 0.681404 0.684930 O\n0.059772 0.059772 0.690228 O\n0.073887 0.681404 0.059780 O\n0.318355 0.318356 0.931645 O\n0.402314 0.402314 0.347686 F\n0.597686 0.597687 0.652314 F\n",
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"volume_molar": 8.342462715509816,
"formula_full": "K2 Ca2 Nb4 O12 F2",
"formula_reduced": "KCaNb2O6F",
"formula_anonymous": "ABCD2E6",
"energy_above_hull": 2.3611871365909085,
"spacegroup": 74
},
{
"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",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"As",
"H",
"O",
"F"
],
"chemical_system": "As-F-H-Li-O",
"density": 2.945455914693974,
"density_atomic": 0.09123252586969033,
"volume": 241.1420684704394,
"volume_molar": 6.600870361302472,
"formula_full": "Li2 As2 H4 O2 F12",
"formula_reduced": "LiAsH2OF6",
"formula_anonymous": "ABCD2E6",
"energy_above_hull": 0.8786424495454546,
"spacegroup": 74
}
]
}