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{
"id": "jvasp-112863",
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"structure_string": "Li2 Ni2 P4 O14\n1.0\n6.089879 -0.031422 0.640508\n0.675460 5.547082 2.486225\n0.029803 -0.204406 6.788365\nLi Ni P O\n2 2 4 14\ndirect\n0.973613 0.289039 0.171970 Li\n0.026387 0.710960 0.828030 Li\n0.360419 0.909444 0.223309 Ni\n0.639581 0.090555 0.776692 Ni\n0.404506 0.349841 0.343752 P\n0.595494 0.650158 0.656249 P\n0.868677 0.781963 0.240566 P\n0.131323 0.218036 0.759434 P\n0.581390 0.390994 0.805763 O\n0.784875 0.631875 0.477909 O\n0.311984 0.226191 0.215859 O\n0.418610 0.609005 0.194237 O\n0.040950 0.389452 0.863389 O\n0.037497 0.937885 0.256975 O\n0.959050 0.610547 0.136611 O\n0.383278 0.779590 0.546244 O\n0.688015 0.773809 0.784142 O\n0.215125 0.368124 0.522092 O\n0.665016 0.959059 0.132266 O\n0.334984 0.040941 0.867734 O\n0.616722 0.220409 0.453756 O\n0.962503 0.062114 0.743026 O\n",
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{
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"structure_string": "Ta6 Cu4 S12\n1.0\n8.898206 -0.004240 0.000000\n-8.258252 3.313513 0.000000\n0.000000 0.000000 13.116591\nTa Cu S\n6 4 12\ndirect\n0.278341 0.721658 0.248937 Ta\n0.609163 0.390837 0.250700 Ta\n0.943378 0.056623 0.250471 Ta\n0.721659 0.278341 0.748937 Ta\n0.056622 0.943377 0.750471 Ta\n0.390837 0.609162 0.750700 Ta\n0.279483 0.720516 0.034645 Cu\n0.053546 0.946453 0.964969 Cu\n0.720517 0.279483 0.534645 Cu\n0.946454 0.053547 0.464969 Cu\n0.278080 0.721919 0.866459 S\n0.392092 0.607907 0.129378 S\n0.054398 0.945601 0.132627 S\n0.718387 0.281613 0.129088 S\n0.384838 0.615161 0.371847 S\n0.281613 0.718386 0.629088 S\n0.721920 0.278080 0.366459 S\n0.945602 0.054398 0.632627 S\n0.607908 0.392092 0.629378 S\n0.615162 0.384838 0.871847 S\n0.057796 0.942203 0.370880 S\n0.942204 0.057796 0.870880 S\n",
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{
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"updated_at": "2022-09-04T14:38:31.947919Z",
"structure_string": "Li4 Mn2 C4 O12\n1.0\n0.000000 5.142897 0.046325\n7.850909 0.000000 0.000000\n0.000000 -2.855351 -6.274157\nLi Mn C O\n4 2 4 12\ndirect\n0.387575 0.415880 0.262888 Li\n0.612425 0.915880 0.237111 Li\n0.387576 0.084120 0.762888 Li\n0.612425 0.584120 0.737112 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.821987 0.264035 0.146606 C\n0.178014 0.764035 0.353393 C\n0.821987 0.235965 0.646607 C\n0.178014 0.735965 0.853393 C\n0.934360 0.733763 0.866896 O\n0.065641 0.233763 0.633104 O\n0.723707 0.103413 0.703563 O\n0.324349 0.622364 0.402286 O\n0.675651 0.377636 0.597714 O\n0.675651 0.122364 0.097714 O\n0.934360 0.766237 0.366896 O\n0.065640 0.266237 0.133103 O\n0.723707 0.396587 0.203563 O\n0.276294 0.603413 0.796437 O\n0.276293 0.896587 0.296437 O\n0.324350 0.877636 0.902286 O\n",
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{
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"created_at": "2022-09-04T14:38:48.048017Z",
"updated_at": "2022-09-04T14:38:48.048041Z",
"structure_string": "Ir4 Pb4 O14\n1.0\n6.366018 -0.000000 3.675422\n2.122006 6.001940 3.675422\n-0.000000 -0.000000 7.350845\nIr Pb O\n4 4 14\ndirect\n0.125000 0.625000 0.624999 Ir\n0.625000 0.125000 0.624999 Ir\n0.625001 0.625000 0.124999 Ir\n0.625001 0.625000 0.624999 Ir\n0.625000 0.125000 0.125000 Pb\n0.125000 0.625000 0.124999 Pb\n0.125000 0.125000 0.624999 Pb\n0.125000 0.125000 0.125000 Pb\n0.546337 0.953664 0.953662 O\n0.953664 0.546337 0.546335 O\n0.953664 0.546337 0.953662 O\n0.546337 0.953664 0.546335 O\n0.953664 0.953664 0.546335 O\n0.546337 0.546337 0.953662 O\n0.703664 0.296337 0.703663 O\n0.296337 0.703664 0.703662 O\n0.296337 0.703664 0.296336 O\n0.250000 0.250000 0.250000 O\n0.296337 0.296337 0.703663 O\n0.703664 0.703664 0.296336 O\n0.703664 0.296337 0.296336 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-116791",
"created_at": "2022-09-04T14:38:45.330398Z",
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"structure_string": "Li2 Co2 P4 O14\n1.0\n6.119144 0.023011 0.443103\n0.679033 5.630615 2.433019\n0.050953 0.005644 6.621808\nLi Co P O\n2 2 4 14\ndirect\n0.016040 0.712858 0.822384 Li\n0.983958 0.287142 0.177616 Li\n0.637481 0.087084 0.788994 Co\n0.362517 0.912916 0.211007 Co\n0.595733 0.651661 0.654662 P\n0.874212 0.782268 0.235775 P\n0.125786 0.217732 0.764225 P\n0.404266 0.348339 0.345338 P\n0.613155 0.213430 0.474915 O\n0.042393 0.937973 0.252395 O\n0.787994 0.638988 0.477672 O\n0.212004 0.361012 0.522328 O\n0.037947 0.391260 0.862927 O\n0.962052 0.608740 0.137073 O\n0.319127 0.225521 0.211862 O\n0.680872 0.774479 0.788138 O\n0.386844 0.786570 0.525086 O\n0.333529 0.040281 0.883635 O\n0.423134 0.606041 0.195431 O\n0.576865 0.393959 0.804569 O\n0.957606 0.062027 0.747605 O\n0.666469 0.959719 0.116365 O\n",
"nsites": 22,
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{
"id": "jvasp-57708",
"created_at": "2022-09-04T14:38:31.547415Z",
"updated_at": "2022-09-04T14:38:31.547431Z",
"structure_string": "Na12 Co2 Se8\n1.0\n4.626511 -8.013352 -0.000000\n4.626511 8.013352 0.000000\n-0.000000 -0.000000 7.126032\nNa Co Se\n12 2 8\ndirect\n0.294984 0.147492 0.466727 Na\n0.943536 0.471768 0.141369 Na\n0.471768 0.943536 0.641369 Na\n0.528232 0.056464 0.141369 Na\n0.528232 0.471768 0.141369 Na\n0.056464 0.528232 0.641369 Na\n0.471768 0.528232 0.641369 Na\n0.852508 0.147492 0.466727 Na\n0.852508 0.705016 0.466727 Na\n0.147492 0.294984 0.966727 Na\n0.147492 0.852508 0.966727 Na\n0.705016 0.852508 0.966727 Na\n0.666667 0.333333 0.756405 Co\n0.333333 0.666667 0.256405 Co\n0.811311 0.188689 0.865305 Se\n0.666667 0.333333 0.414690 Se\n0.333333 0.666667 0.914690 Se\n0.377377 0.188689 0.865305 Se\n0.188689 0.811311 0.365306 Se\n0.188689 0.377377 0.365306 Se\n0.811311 0.622623 0.865305 Se\n0.622623 0.811311 0.365306 Se\n",
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{
"id": "jvasp-112961",
"created_at": "2022-09-04T14:38:43.961717Z",
"updated_at": "2022-09-04T14:38:43.961751Z",
"structure_string": "Li4 In4 Ge2 S12\n1.0\n6.774878 0.024678 2.131197\n3.026327 6.061430 2.131197\n0.020382 0.012656 12.268151\nLi In Ge S\n4 4 2 12\ndirect\n0.585516 0.999690 0.163125 Li\n0.999689 0.585516 0.663125 Li\n0.603890 0.396983 0.501805 Li\n0.396983 0.603891 0.001805 Li\n0.879642 0.076456 0.813052 In\n0.076456 0.879642 0.313052 In\n0.231666 0.082203 0.507060 In\n0.082203 0.231667 0.007060 In\n0.461772 0.990998 0.750663 Ge\n0.990997 0.461773 0.250663 Ge\n0.786095 0.762936 0.330386 S\n0.762935 0.786095 0.830386 S\n0.319747 0.276895 0.302523 S\n0.276895 0.319747 0.802523 S\n0.787840 0.281916 0.306736 S\n0.733999 0.232926 0.995489 S\n0.877640 0.335230 0.620646 S\n0.335230 0.877640 0.120646 S\n0.232925 0.733999 0.495489 S\n0.568595 0.039773 0.558954 S\n0.281916 0.787841 0.806736 S\n0.039772 0.568595 0.058954 S\n",
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{
"id": "jvasp-113259",
"created_at": "2022-09-04T14:38:47.727515Z",
"updated_at": "2022-09-04T14:38:47.727547Z",
"structure_string": "Li6 Ni4 O2 F10\n1.0\n9.004689 -0.002168 3.375038\n7.745048 4.587331 1.677763\n0.003062 -0.011155 5.052802\nLi Ni O F\n6 4 2 10\ndirect\n0.571477 0.571478 0.928522 Li\n0.165977 0.165979 0.834022 Li\n0.928523 0.928522 0.571477 Li\n0.500000 0.500000 0.500000 Li\n0.834023 0.834022 0.165977 Li\n0.250000 0.250000 0.250000 Li\n0.672880 0.672880 0.327119 Ni\n0.000000 0.000000 0.000000 Ni\n0.327120 0.327120 0.672880 Ni\n0.750000 0.750000 0.749999 Ni\n0.510253 0.989747 0.510252 O\n0.989747 0.510253 0.989747 O\n0.354477 0.811635 0.678853 F\n0.920001 0.415433 0.582177 F\n0.415434 0.920000 0.082388 F\n0.678853 0.155035 0.354477 F\n0.242694 0.757307 0.242693 F\n0.811635 0.354477 0.155035 F\n0.155034 0.678854 0.811634 F\n0.757306 0.242694 0.757307 F\n0.582177 0.082389 0.920001 F\n0.082389 0.582178 0.415433 F\n",
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{
"id": "jvasp-117057",
"created_at": "2022-09-04T14:38:48.221941Z",
"updated_at": "2022-09-04T14:38:48.221969Z",
"structure_string": "Sr6 Zr6 N10\n1.0\n5.908171 0.008828 -1.194319\n-2.515188 7.449002 -2.904621\n0.028110 -0.035135 9.021639\nSr Zr N\n6 6 10\ndirect\n0.746612 0.438958 0.591817 Sr\n0.253387 0.561042 0.408184 Sr\n0.645801 0.800642 0.898589 Sr\n0.354199 0.199358 0.101412 Sr\n0.728857 0.687080 0.253361 Sr\n0.271142 0.312921 0.746640 Sr\n0.891442 0.132783 0.297614 Zr\n0.332124 0.013292 0.358981 Zr\n0.108557 0.867218 0.702387 Zr\n0.123589 0.684122 0.005614 Zr\n0.876410 0.315879 0.994387 Zr\n0.667876 0.986708 0.641019 Zr\n0.180700 0.666295 0.776528 N\n0.995282 0.093601 0.843779 N\n0.004717 0.906399 0.156222 N\n0.731040 0.737493 0.562928 N\n0.268960 0.262508 0.437072 N\n0.763872 0.502117 0.913325 N\n0.236128 0.497884 0.086675 N\n0.271320 0.899055 0.524413 N\n0.728680 0.100945 0.475587 N\n0.819300 0.333705 0.223472 N\n",
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"elements": [
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],
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{
"id": "jvasp-112088",
"created_at": "2022-09-04T14:38:44.368486Z",
"updated_at": "2022-09-04T14:38:44.368517Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.376179 -0.283869 -0.242252\n-1.898842 4.311990 -0.444440\n-0.123655 -0.561932 9.880578\nZn H C O\n1 10 7 4\ndirect\n0.216083 0.448313 0.815803 Zn\n-0.174500 0.473614 0.386521 H\n0.424042 0.916453 0.202004 H\n0.987992 0.619149 0.166561 H\n0.078292 0.186086 0.369989 H\n0.341797 0.024575 0.427323 H\n0.708364 0.298393 0.959357 H\n0.259717 0.328844 0.128256 H\n0.721679 0.007917 0.561108 H\n0.471617 0.585717 0.557534 H\n0.565309 0.635825 0.325685 H\n-0.014632 0.784786 0.654783 C\n0.725191 0.776038 0.544827 C\n0.795910 0.694350 0.397709 C\n0.109505 0.966196 0.356415 C\n0.157572 0.878477 0.204568 C\n0.089659 0.069827 0.109246 C\n0.840913 0.949460 -0.000680 C\n0.620483 0.640415 0.950367 O\n0.958140 0.507513 0.667495 O\n0.219748 0.042337 0.729244 O\n0.814099 0.165643 0.918127 O\n",
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{
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"created_at": "2022-09-04T14:38:45.676332Z",
"updated_at": "2022-09-04T14:38:45.676358Z",
"structure_string": "Li4 Mn4 Cr2 O12\n1.0\n4.924575 -0.051879 0.000000\n-2.399163 4.300947 0.000000\n-0.000000 -0.000000 9.997252\nLi Mn Cr O\n4 4 2 12\ndirect\n0.660677 0.160678 0.750000 Li\n0.839322 0.339322 0.250000 Li\n0.160678 0.660678 0.750000 Li\n0.339322 0.839323 0.250000 Li\n0.837303 0.162696 0.500000 Mn\n0.662696 0.337304 -0.000000 Mn\n0.337304 0.662696 -0.000000 Mn\n0.162697 0.837305 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.160239 0.504299 0.393131 O\n0.837825 0.837825 0.396356 O\n0.995700 0.339762 0.893130 O\n0.662175 0.662175 0.896356 O\n0.337825 0.337825 0.103644 O\n0.660238 0.004299 0.106869 O\n0.839761 0.495701 0.606869 O\n0.504299 0.160238 0.393131 O\n0.339762 0.995702 0.893130 O\n0.495701 0.839762 0.606869 O\n0.162175 0.162175 0.603643 O\n0.004300 0.660239 0.106869 O\n",
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{
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"created_at": "2022-09-04T14:38:44.410287Z",
"updated_at": "2022-09-04T14:38:44.410304Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n6.492005 0.066858 -3.301989\n-1.449911 5.277531 1.044425\n0.027071 -0.049616 6.897887\nLi Mn O F\n4 4 2 12\ndirect\n0.792139 0.307459 0.394785 Li\n0.918164 0.791045 0.132255 Li\n0.081837 0.208954 0.867744 Li\n0.207862 0.692540 0.605215 Li\n0.594918 0.222177 0.863373 Mn\n0.281125 0.340668 0.416926 Mn\n0.718876 0.659331 0.583074 Mn\n0.405082 0.777823 0.136627 Mn\n0.499394 0.501208 0.317186 O\n0.500606 0.498791 0.682814 O\n0.905702 0.838549 0.830836 F\n0.187920 0.687924 0.285250 F\n0.665061 0.925709 0.026531 F\n0.919127 0.717255 0.461245 F\n0.080873 0.282744 0.538755 F\n0.393037 0.019336 0.622221 F\n0.812081 0.312075 0.714750 F\n0.094298 0.161451 0.169163 F\n0.759332 0.420637 0.103969 F\n0.240669 0.579363 0.896031 F\n0.334940 0.074290 0.973469 F\n0.606963 0.980663 0.377779 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.547161657935099,
"density_atomic": 0.09260236888263762,
"volume": 237.57491590611852,
"volume_molar": 6.50322538469004,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 1.0110563343416925,
"spacegroup": 2
}
]
}