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{
"id": "jvasp-112153",
"created_at": "2022-09-04T14:38:45.629284Z",
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"structure_string": "Zr1 H12 C8 O4\n1.0\n4.120665 0.005645 0.006551\n1.398685 4.024497 -0.124557\n0.075067 -0.107080 11.690188\nZr H C O\n1 12 8 4\ndirect\n0.818113 0.539008 0.872724 Zr\n0.899883 0.100509 0.411309 H\n0.179949 0.258565 0.567459 H\n0.417360 0.834359 0.591480 H\n0.168923 0.431647 0.359900 H\n0.490812 0.475068 0.449660 H\n0.814919 0.793531 0.489620 H\n0.690643 0.519156 0.264634 H\n0.695544 0.685044 0.084673 H\n0.462952 0.110895 0.090808 H\n0.990636 0.004070 0.198211 H\n0.154774 0.575071 0.160005 H\n0.529011 0.937679 0.312932 H\n0.430581 0.866261 0.080459 C\n0.230091 0.794251 0.181987 C\n0.451186 0.721543 0.288954 C\n0.288297 0.612307 0.392103 C\n0.310993 0.831033 0.959117 C\n0.161703 0.009846 0.574413 C\n0.943659 0.006309 0.678571 C\n0.020774 0.888010 0.464360 C\n0.312737 0.496085 0.936779 O\n0.717540 0.270974 0.720120 O\n0.991046 0.723466 0.720180 O\n0.974624 0.040715 0.934030 O\n",
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{
"id": "jvasp-112195",
"created_at": "2022-09-04T14:38:45.478782Z",
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"structure_string": "Cd1 H12 C8 O4\n1.0\n4.141402 0.072298 0.071405\n1.244016 4.368674 0.652907\n-0.214693 -0.066444 11.704138\nCd H C O\n1 12 8 4\ndirect\n0.947062 0.784493 0.192305 Cd\n0.682183 0.280819 0.580867 H\n0.842958 0.700625 0.896711 H\n0.455712 0.728919 0.959616 H\n0.531462 0.844224 0.696644 H\n0.153505 0.868311 0.768189 H\n0.090282 0.427345 0.660979 H\n0.577292 0.651690 0.499755 H\n0.755766 0.283732 0.786120 H\n0.369879 0.313434 0.852832 H\n0.255126 0.137536 0.474475 H\n0.064709 0.528211 0.415265 H\n0.014492 0.794184 0.580078 H\n0.834466 0.320451 0.022955 C\n0.669692 0.566470 0.923688 C\n0.542696 0.446389 0.822039 C\n0.360746 0.708941 0.728248 C\n0.470610 0.470357 0.538779 C\n0.305786 0.354831 0.442501 C\n0.530723 0.312709 0.340123 C\n0.214094 0.600921 0.626740 C\n0.761648 0.067320 0.027235 O\n0.755164 0.057354 0.340181 O\n0.491868 0.548254 0.261233 O\n0.032793 0.360921 0.098848 O\n",
"nsites": 25,
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],
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"formula_full": "Cd1 H12 C8 O4",
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{
"id": "jvasp-112115",
"created_at": "2022-09-04T14:38:44.235275Z",
"updated_at": "2022-09-04T14:38:44.235300Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.702612 -0.144358 0.575068\n-1.034794 4.402592 -0.628361\n-0.144726 1.296573 12.330036\nCd H C O\n1 12 8 4\ndirect\n0.629415 0.562930 0.179050 Cd\n0.747809 0.852521 0.541566 H\n0.947536 0.714182 0.935931 H\n0.413177 0.737775 0.889125 H\n0.852284 0.783108 0.738319 H\n0.328515 0.819409 0.694719 H\n0.930697 0.306710 0.663349 H\n0.223863 0.884813 0.497505 H\n0.035071 0.241151 0.860565 H\n0.511176 0.273496 0.816556 H\n0.845639 0.388111 0.468923 H\n0.311303 0.411772 0.422120 H\n0.406888 0.342909 0.619714 H\n0.348616 0.013207 0.025051 C\n0.225231 0.879313 0.918219 C\n0.231461 0.108604 0.830725 C\n0.130402 0.951826 0.723657 C\n0.027525 0.017396 0.527358 C\n0.033645 0.246607 0.439848 C\n0.910272 0.112586 0.333031 C\n0.128745 0.174240 0.634405 C\n0.254841 0.836937 0.109492 O\n0.709918 0.837931 0.332173 O\n0.003938 0.288773 0.248572 O\n0.549092 0.287812 0.025939 O\n",
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{
"id": "jvasp-116661",
"created_at": "2022-09-04T14:38:44.730565Z",
"updated_at": "2022-09-04T14:38:44.730592Z",
"structure_string": "Pr6 Cu8 P8 O3\n1.0\n13.586911 -0.005979 0.000000\n-12.410471 5.530317 0.000000\n0.000000 0.000000 5.649060\nPr Cu P O\n6 8 8 3\ndirect\n0.685769 0.786274 0.736016 Pr\n0.213727 0.314231 0.263984 Pr\n0.786273 0.685769 0.263984 Pr\n0.314231 0.213727 0.736016 Pr\n0.500000 -0.000000 0.249992 Pr\n0.000000 0.500000 0.750007 Pr\n0.844216 0.155784 -0.000000 Cu\n0.346586 0.653415 -0.000000 Cu\n0.846654 0.153346 0.500000 Cu\n0.347466 0.652535 0.500000 Cu\n0.153346 0.846655 0.500000 Cu\n0.155784 0.844216 -0.000000 Cu\n0.652534 0.347466 0.500000 Cu\n0.653415 0.346585 -0.000000 Cu\n0.861544 0.651380 0.756709 P\n0.348620 0.138456 0.243291 P\n0.651380 0.861544 0.243291 P\n0.138456 0.348620 0.756709 P\n0.542981 0.954712 0.748142 P\n0.045289 0.457019 0.251858 P\n0.954711 0.542981 0.251858 P\n0.457019 0.045289 0.748142 P\n0.500000 0.500000 -0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
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"P",
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],
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"formula_full": "Pr6 Cu8 P8 O3",
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},
{
"id": "jvasp-116997",
"created_at": "2022-09-04T14:38:45.824200Z",
"updated_at": "2022-09-04T14:38:45.824225Z",
"structure_string": "Zr3 Ti2 Pb5 O15\n1.0\n14.622119 -0.021248 0.167888\n13.507183 5.600253 0.167888\n-0.047649 -0.009450 4.277183\nZr Ti Pb O\n3 2 5 15\ndirect\n0.110952 0.110952 0.529232 Zr\n0.903573 0.903571 0.529205 Zr\n0.507264 0.507263 0.526715 Zr\n0.709605 0.709604 0.518076 Ti\n0.304888 0.304888 0.518075 Ti\n0.007127 0.007127 0.963683 Pb\n0.610856 0.610855 0.968174 Pb\n0.210485 0.210485 0.974519 Pb\n0.803881 0.803880 0.974586 Pb\n0.403404 0.403403 0.968261 Pb\n0.507353 0.007263 0.605702 O\n0.898515 0.424602 0.601451 O\n0.306536 0.811211 0.600166 O\n0.203176 0.708321 0.600156 O\n0.589852 0.116260 0.601472 O\n0.007263 0.507353 0.605702 O\n0.304048 0.304048 0.102167 O\n0.811212 0.306536 0.600166 O\n0.507349 0.507348 0.061519 O\n0.902755 0.902753 0.062858 O\n0.116260 0.589852 0.601472 O\n0.710598 0.710597 0.102160 O\n0.111927 0.111927 0.062876 O\n0.424603 0.898514 0.601451 O\n0.708321 0.203176 0.600156 O\n",
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{
"id": "jvasp-112241",
"created_at": "2022-09-04T14:38:44.049419Z",
"updated_at": "2022-09-04T14:38:44.049446Z",
"structure_string": "H14 C6 O5\n1.0\n6.174766 -0.037485 -1.648376\n1.951018 5.858554 -1.648376\n0.240013 0.171938 5.002592\nH C O\n14 6 5\ndirect\n0.211251 0.014405 0.666616 H\n0.316439 0.591561 0.109893 H\n0.240617 0.312998 0.293481 H\n0.687003 0.759383 0.706517 H\n0.024105 0.813116 0.814072 H\n0.186884 0.975894 0.185926 H\n0.521357 0.278787 0.673803 H\n0.408439 0.683562 0.890105 H\n0.688481 0.090255 0.110717 H\n0.909746 0.311520 0.889281 H\n0.562253 0.958483 0.279793 H\n0.041517 0.437748 0.720205 H\n0.985596 0.788749 0.333382 H\n0.721214 0.478644 0.326196 H\n0.552432 0.298660 0.472977 C\n0.701341 0.447568 0.527021 C\n0.668931 0.066746 0.314126 C\n0.933255 0.331070 0.685873 C\n0.053146 0.098318 0.536400 C\n0.901683 0.946854 0.463598 C\n0.589692 0.661850 0.683148 O\n0.283264 0.716736 -0.000001 O\n0.107964 0.128614 0.284522 O\n0.871387 0.892037 0.715476 O\n0.338150 0.410308 0.316851 O\n",
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{
"id": "jvasp-119180",
"created_at": "2022-09-04T14:38:51.584816Z",
"updated_at": "2022-09-04T14:38:51.584838Z",
"structure_string": "In5 Ga5 S15\n1.0\n6.665352 0.001668 0.508406\n3.272617 5.742870 0.948584\n-0.074272 -0.065567 15.302621\nIn Ga S\n5 5 15\ndirect\n0.655458 0.668912 0.003536 In\n0.340407 0.322315 0.012530 In\n0.993713 0.016505 0.003824 In\n0.003204 0.416572 0.740469 In\n0.665893 0.082666 0.740056 In\n0.332463 0.925645 0.317080 Ga\n0.014582 0.574523 0.253892 Ga\n-0.024858 0.841414 0.447804 Ga\n0.687740 0.484311 0.447788 Ga\n0.331228 0.749035 0.753945 Ga\n0.671172 0.571627 0.289641 S\n0.324214 0.700790 0.901688 S\n0.666885 0.030853 0.903383 S\n0.003224 0.373379 0.903353 S\n0.030242 0.769736 0.678035 S\n0.333682 0.074381 0.676589 S\n0.331370 0.827859 0.471579 S\n0.329157 0.968240 0.092636 S\n0.666126 0.311390 0.092533 S\n0.993024 0.647448 0.091571 S\n0.356527 0.249927 0.278092 S\n0.671549 0.158854 0.499758 S\n0.993685 0.497085 0.497649 S\n0.638665 0.465062 0.680628 S\n-0.009179 0.915336 0.289838 S\n",
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],
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{
"id": "jvasp-112181",
"created_at": "2022-09-04T14:38:45.122359Z",
"updated_at": "2022-09-04T14:38:45.122378Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.815931 0.032665 -0.479452\n-0.586659 4.304817 -0.610692\n0.148730 -0.181590 12.703338\nCd H C O\n1 12 8 4\ndirect\n0.043684 0.135006 0.167166 Cd\n0.410122 0.187868 0.517249 H\n0.116132 0.304016 0.897339 H\n0.562353 0.338219 0.949422 H\n0.265969 0.255971 0.709254 H\n0.720373 0.292415 0.753303 H\n0.352763 0.722897 0.620158 H\n0.870600 0.260431 0.556699 H\n0.246543 0.794730 0.815187 H\n0.695090 0.811515 0.864884 H\n0.434383 0.655095 0.424387 H\n0.889778 0.736108 0.465277 H\n0.807819 0.772693 0.665155 H\n0.286611 0.680901 0.025626 C\n0.352729 0.473931 0.925177 C\n0.452309 0.649236 0.835519 C\n0.503355 0.428174 0.734342 C\n0.633800 0.373900 0.539746 C\n0.669926 0.544622 0.444619 C\n0.750521 0.350011 0.343551 C\n0.575684 0.594379 0.640216 C\n0.061837 0.585354 0.084265 O\n0.616390 0.405520 0.251451 O\n0.968241 0.152517 0.348599 O\n0.441646 0.960469 0.049069 O\n",
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{
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"created_at": "2022-09-04T14:38:41.802392Z",
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"structure_string": "Zr1 Ti4 Pb5 O15\n1.0\n14.242885 0.001892 0.000000\n-13.148967 5.473978 0.000000\n0.000000 0.000000 4.288694\nZr Ti Pb O\n1 4 5 15\ndirect\n0.500000 0.500000 0.547537 Zr\n0.102502 0.897498 0.535671 Ti\n0.897497 0.102502 0.535671 Ti\n0.299037 0.700963 0.537347 Ti\n0.700962 0.299037 0.537347 Ti\n0.603006 0.396993 0.995569 Pb\n0.000000 0.000000 0.992888 Pb\n0.396993 0.603006 0.995569 Pb\n0.799565 0.200434 0.996938 Pb\n0.200434 0.799566 0.996938 Pb\n0.299625 0.700375 0.122176 O\n0.896837 0.103162 0.120856 O\n0.700374 0.299625 0.122176 O\n0.293027 0.187233 0.620643 O\n0.899758 0.596659 0.624215 O\n0.100241 0.403341 0.624215 O\n0.000000 0.500000 0.621406 O\n0.500000 -0.000000 0.621406 O\n0.187233 0.293027 0.620643 O\n0.812766 0.706973 0.620643 O\n0.103163 0.896838 0.120856 O\n0.596659 0.899759 0.624215 O\n0.403341 0.100241 0.624215 O\n0.706973 0.812767 0.620643 O\n0.500000 0.500000 0.081701 O\n",
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{
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"created_at": "2022-09-04T14:38:44.370602Z",
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"structure_string": "Ba4 Sc1 Ti4 Bi1 O15\n1.0\n14.475448 -0.001132 0.000000\n-13.345411 5.607013 0.000000\n-0.000000 -0.000000 4.026793\nBa Sc Ti Bi O\n4 1 4 1 15\ndirect\n0.599984 0.400016 -0.000000 Ba\n0.200021 0.799979 -0.000000 Ba\n0.799979 0.200021 -0.000000 Ba\n0.400016 0.599984 -0.000000 Ba\n0.500000 0.500000 0.500000 Sc\n0.099652 0.900347 0.500000 Ti\n0.699970 0.300030 0.500000 Ti\n0.300030 0.699970 0.500000 Ti\n0.900348 0.099653 0.500000 Ti\n0.000000 0.000000 0.000000 Bi\n0.402040 0.102133 0.500000 O\n0.819874 0.720135 0.500000 O\n0.180126 0.279865 0.500000 O\n0.500000 0.000000 0.500000 O\n0.897867 0.597960 0.500000 O\n0.279865 0.180126 0.500000 O\n0.098003 0.901997 -0.000000 O\n0.102133 0.402040 0.500000 O\n0.299906 0.700094 -0.000000 O\n0.700094 0.299906 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.901997 0.098003 -0.000000 O\n0.720135 0.819874 0.500000 O\n0.597960 0.897867 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:44.148155Z",
"updated_at": "2022-09-04T14:38:44.148173Z",
"structure_string": "Sr4 La1 Co5 O15\n1.0\n8.240487 -0.024110 2.220596\n6.482669 5.087358 2.220596\n-0.023847 -0.008201 6.615212\nSr La Co O\n4 1 5 15\ndirect\n0.099677 0.099677 0.099566 Sr\n0.700280 0.700280 0.700593 Sr\n0.299720 0.299720 0.299408 Sr\n0.900322 0.900323 0.900435 Sr\n0.500000 0.500000 0.500000 La\n0.898476 0.898476 0.399729 Co\n0.500000 0.500000 0.000000 Co\n0.101524 0.101524 0.600272 Co\n0.701320 0.701320 0.197529 Co\n0.298680 0.298680 0.802472 Co\n0.795659 0.302573 0.795153 O\n0.204341 0.697427 0.204848 O\n0.599766 0.107805 0.599374 O\n0.201098 0.201098 0.695142 O\n0.598388 0.598388 0.105014 O\n-0.000000 0.000000 0.500000 O\n0.892195 0.400234 0.400626 O\n0.798902 0.798902 0.304859 O\n0.107804 0.599766 0.599374 O\n0.500000 -0.000000 0.000000 O\n0.400234 0.892196 0.400626 O\n0.302573 0.795660 0.795153 O\n0.697427 0.204341 0.204848 O\n0.401611 0.401612 0.894987 O\n-0.000000 0.500000 0.000000 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-La-O-Sr",
"density": 6.102249549691791,
"density_atomic": 0.08971455707968755,
"volume": 278.6615774939862,
"volume_molar": 6.712556976289733,
"formula_full": "Sr4 La1 Co5 O15",
"formula_reduced": "Sr4La(CoO3)5",
"formula_anonymous": "AB4C5D15",
"energy_above_hull": 2.5851622896000004,
"spacegroup": 12
},
{
"id": "jvasp-116717",
"created_at": "2022-09-04T14:38:45.058802Z",
"updated_at": "2022-09-04T14:38:45.058830Z",
"structure_string": "Ba4 Sr1 Fe5 O15\n1.0\n3.925392 -0.000000 0.000000\n0.000000 3.925392 0.000000\n-0.000000 -0.000000 19.627348\nBa Sr Fe O\n4 1 5 15\ndirect\n0.500000 0.500000 0.196152 Ba\n0.500000 0.500000 0.398777 Ba\n0.500000 0.500000 0.601223 Ba\n0.500000 0.500000 0.803848 Ba\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.903708 Fe\n0.000000 0.000000 0.096292 Fe\n0.000000 0.000000 0.298161 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.701839 Fe\n0.500000 0.000000 0.297228 O\n0.500000 0.000000 0.093714 O\n0.500000 0.000000 0.906286 O\n-0.000000 0.500000 0.702772 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.297228 O\n0.000000 0.000000 0.398466 O\n-0.000000 0.500000 0.906286 O\n0.000000 0.000000 0.805004 O\n0.000000 0.000000 0.601534 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.194996 O\n0.000000 0.000000 0.000000 O\n-0.000000 0.500000 0.093714 O\n0.500000 0.000000 0.702772 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Fe-O-Sr",
"density": 6.347947675622621,
"density_atomic": 0.08266322026695011,
"volume": 302.4319633237824,
"volume_molar": 7.2851514138359,
"formula_full": "Ba4 Sr1 Fe5 O15",
"formula_reduced": "Ba4Sr(FeO3)5",
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}
]
}