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{
"id": "jvasp-40664",
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"structure_string": "Li12 V2 O6 F6\n1.0\n5.158023 -0.031206 0.047164\n-1.837336 -6.225697 -0.010762\n-0.272015 0.049941 -7.750969\nLi V O F\n12 2 6 6\ndirect\n0.885588 0.082336 0.342179 Li\n0.760742 0.663339 0.219762 Li\n0.710488 0.172462 0.757913 Li\n0.076471 0.451825 0.142277 Li\n0.397047 0.802029 0.908887 Li\n0.444314 0.322071 0.410466 Li\n0.554537 0.677684 0.600360 Li\n0.612652 0.196898 0.099919 Li\n0.933210 0.546899 0.853283 Li\n0.280334 0.350679 0.763514 Li\n0.326470 0.833199 0.231801 Li\n0.093119 0.912451 0.655109 Li\n0.980039 0.994024 0.011068 V\n0.962489 0.493330 0.511666 V\n0.783218 0.367567 0.294836 O\n0.968863 0.277347 0.941591 O\n0.649768 0.415088 0.643335 O\n0.663721 0.918493 0.136252 O\n0.069377 0.726505 0.051638 O\n0.215437 0.649737 0.691938 O\n0.882352 0.788180 0.449428 F\n0.232445 0.115277 0.233349 F\n0.352885 0.081912 0.858148 F\n0.330499 0.574959 0.351988 F\n0.762350 0.881042 0.778599 F\n0.071559 0.204687 0.560705 F\n",
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{
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{
"id": "jvasp-47582",
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"updated_at": "2022-09-04T14:38:28.479371Z",
"structure_string": "Li4 Co6 Sb2 O16\n1.0\n2.874343 -4.978508 0.000000\n2.874343 4.978508 -0.000000\n0.000000 -0.000000 9.380051\nLi Co Sb O\n4 6 2 16\ndirect\n0.666667 0.333332 0.099788 Li\n0.000000 0.000000 0.005231 Li\n0.000000 0.000000 0.505230 Li\n0.333332 0.666667 0.599788 Li\n0.169610 0.339220 0.284412 Co\n0.169610 0.830389 0.284412 Co\n0.660779 0.830389 0.284412 Co\n0.830389 0.660779 0.784412 Co\n0.339221 0.169610 0.784412 Co\n0.830389 0.169610 0.784412 Co\n0.666667 0.333332 0.508061 Sb\n0.333332 0.666667 0.008061 Sb\n0.158688 0.841311 0.900699 O\n0.158688 0.317377 0.900699 O\n0.333332 0.666667 0.387269 O\n0.483824 0.967648 0.166183 O\n0.032351 0.516175 0.166183 O\n0.841310 0.158689 0.400699 O\n0.967648 0.483824 0.666183 O\n0.516175 0.483824 0.666183 O\n0.841310 0.682621 0.400699 O\n0.000000 0.000000 0.191844 O\n0.000000 0.000000 0.691844 O\n0.666667 0.333332 0.887269 O\n0.483824 0.516175 0.166183 O\n0.317378 0.158689 0.400699 O\n0.516175 0.032351 0.666183 O\n0.682622 0.841311 0.900699 O\n",
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{
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"structure_string": "Li6 Al2 B4 O12\n1.0\n4.905678 -0.002843 -0.022757\n0.041431 6.151065 -0.284205\n0.111201 2.386319 7.515209\nLi Al B O\n6 2 4 12\ndirect\n0.679817 0.394927 0.428058 Li\n0.320183 0.605075 0.571942 Li\n0.175345 0.469663 0.238363 Li\n0.824655 0.530339 0.761636 Li\n0.831676 0.236682 0.111364 Li\n0.168324 0.763320 0.888635 Li\n0.650594 0.051822 0.771599 Al\n0.349406 0.948180 0.228400 Al\n0.659687 0.677320 0.070811 B\n0.340313 0.322681 0.929188 B\n0.164900 0.172555 0.588469 B\n0.835100 0.827446 0.411531 B\n0.310106 0.013055 0.715755 O\n0.775646 0.793134 0.909170 O\n0.224354 0.206868 0.090829 O\n0.880288 0.163623 0.600861 O\n0.119712 0.836379 0.399138 O\n0.294036 0.335013 0.466156 O\n0.705965 0.664989 0.533844 O\n0.792270 0.509311 0.182722 O\n0.207730 0.490690 0.817277 O\n0.388482 0.740058 0.104009 O\n0.611518 0.259944 0.895991 O\n0.689894 -0.013054 0.284245 O\n",
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{
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"structure_string": "Te1 H6 O6\n1.0\n3.806852 4.437569 0.000000\n0.000000 4.437569 3.689214\n3.806852 0.000000 3.689214\nTe H O\n1 6 6\ndirect\n0.021162 0.978838 0.978837 Te\n0.144042 0.372613 0.855958 H\n0.225030 0.774970 0.434083 H\n0.544707 0.455294 0.228855 H\n0.771145 0.228856 0.455293 H\n0.627387 0.855959 0.372612 H\n0.565917 0.434084 0.774969 H\n0.272609 0.727391 0.727390 O\n0.228867 0.207937 0.771133 O\n0.269592 0.730408 0.244693 O\n0.740334 0.259667 0.259666 O\n0.792063 0.771134 0.207936 O\n0.755307 0.244694 0.730407 O\n",
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{
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"created_at": "2022-09-04T14:38:35.381871Z",
"updated_at": "2022-09-04T14:38:35.381905Z",
"structure_string": "B6 H14 C2 O2\n1.0\n7.782414 -0.065746 1.959358\n-1.109224 5.305745 -1.221220\n-0.013989 -0.023699 5.583632\nB H C O\n6 14 2 2\ndirect\n0.638776 0.823674 0.735081 B\n0.769884 0.577350 0.610990 B\n0.762134 0.773141 0.409051 B\n0.355554 0.163989 0.259415 B\n0.224469 0.410331 0.383524 B\n0.232186 0.214509 0.585447 B\n0.326623 0.304206 0.734170 H\n0.130361 0.017306 0.612680 H\n0.127262 0.369071 0.603837 H\n0.313977 0.619734 0.409421 H\n0.116567 0.364926 0.253755 H\n0.452746 0.079395 0.338769 H\n0.444439 0.301704 0.113852 H\n0.863943 0.970355 0.381790 H\n0.867086 0.618622 0.390676 H\n0.680389 0.367936 0.585121 H\n0.877793 0.622783 0.740750 H\n0.541571 0.908240 0.655722 H\n0.549904 0.685946 0.880636 H\n0.667689 0.683415 0.260342 H\n0.748146 0.044657 0.885102 C\n0.246175 0.943022 0.109386 C\n0.162113 0.779465 0.998832 O\n0.832210 0.208223 0.995650 O\n",
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{
"id": "jvasp-62361",
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"structure_string": "Li12 Al4 F24\n1.0\n4.891268 0.000000 0.000000\n0.000000 8.279740 0.000000\n0.000000 0.000000 9.470359\nLi Al F\n12 4 24\ndirect\n0.508320 0.648460 0.625334 Li\n0.008320 0.351540 0.374666 Li\n0.508320 0.851540 0.125334 Li\n0.008320 0.148460 0.874667 Li\n0.494720 0.544880 0.896688 Li\n0.994720 0.455120 0.103312 Li\n0.494720 0.955120 0.396688 Li\n0.994720 0.044880 0.603313 Li\n0.002545 0.453843 0.647242 Li\n0.502545 0.546157 0.352758 Li\n0.002545 0.046157 0.147242 Li\n0.502545 0.953843 0.852758 Li\n0.499885 0.260516 0.628490 Al\n-0.000116 0.739484 0.371510 Al\n0.499885 0.239484 0.128490 Al\n-0.000116 0.760516 0.871510 Al\n0.330713 0.090035 0.011430 F\n0.830713 0.909965 0.988570 F\n0.674711 0.117999 0.746493 F\n0.174711 0.882001 0.253507 F\n0.674711 0.382001 0.246493 F\n0.174711 0.617999 0.753507 F\n0.348334 0.097208 0.528296 F\n0.848335 0.902792 0.471704 F\n0.348334 0.402792 0.028296 F\n0.848335 0.597208 0.971704 F\n0.194996 0.268905 0.738572 F\n0.641491 0.434451 0.725749 F\n0.194996 0.231095 0.238571 F\n0.694996 0.768905 0.761429 F\n0.811456 0.255763 0.522889 F\n0.311456 0.744237 0.477111 F\n0.811456 0.244237 0.022889 F\n0.311456 0.755763 0.977111 F\n0.830713 0.590035 0.488570 F\n0.141491 0.565549 0.274251 F\n0.641491 0.065549 0.225749 F\n0.141491 0.934451 0.774251 F\n0.694996 0.731095 0.261429 F\n0.330713 0.409965 0.511430 F\n",
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{
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"structure_string": "Mn4 O6\n1.0\n4.934602 -0.228184 0.107444\n2.578561 3.458795 2.403288\n-0.122864 -0.104217 5.356064\nMn O\n4 6\ndirect\n0.653555 0.692983 0.960465 Mn\n0.846443 0.307045 0.539535 Mn\n0.153553 0.692961 0.460458 Mn\n0.346448 0.307016 0.039537 Mn\n0.560475 0.500026 0.749983 O\n0.749977 0.810553 0.249980 O\n0.060434 0.189538 0.250003 O\n0.939569 0.810460 0.749995 O\n0.250023 0.189451 0.750018 O\n0.439521 0.499976 0.250016 O\n",
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{
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"structure_string": "Li6 Al2 B4 O12\n1.0\n4.905629 -0.020422 -0.010809\n0.065083 6.157406 -0.085337\n0.100960 2.142724 7.588650\nLi Al B O\n6 2 4 12\ndirect\n0.668359 0.263358 0.388603 Li\n0.331640 0.736643 0.611396 Li\n0.820180 0.105070 0.071932 Li\n0.179819 0.894931 0.928068 Li\n0.675319 0.969654 0.738345 Li\n0.324680 0.030347 0.261655 Li\n0.150633 0.551851 0.271629 Al\n0.849366 0.448149 0.728371 Al\n0.664929 0.672598 0.088471 B\n0.335071 0.327403 0.911528 B\n0.840324 0.822699 0.429192 B\n0.159675 0.177302 0.570807 B\n0.794036 0.835053 0.966151 O\n0.111543 0.759954 0.396011 O\n0.888457 0.240046 0.603988 O\n0.707768 0.990735 0.317288 O\n0.292231 0.009265 0.682712 O\n0.724318 0.706842 0.590806 O\n0.275682 0.293159 0.409194 O\n0.380312 0.663637 0.100875 O\n0.619688 0.336364 0.899125 O\n0.810160 0.513114 0.215759 O\n0.189839 0.486887 0.784240 O\n0.205963 0.164947 0.033849 O\n",
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"structure_string": "Li2 Bi2 B4 O10\n1.0\n0.000000 5.288528 -0.036367\n4.394145 0.000000 0.000000\n0.000000 -0.667900 -7.424366\nLi Bi B O\n2 2 4 10\ndirect\n0.160806 0.319398 0.109931 Li\n0.839194 0.819398 0.890070 Li\n0.114621 0.343879 0.709056 Bi\n0.885380 0.843879 0.290945 Bi\n0.385201 0.792973 0.936609 B\n0.437240 0.342556 0.407565 B\n0.562760 0.842556 0.592436 B\n0.614800 0.292972 0.063391 B\n0.594373 0.229796 0.264558 O\n0.600773 0.628001 0.036733 O\n0.513015 0.177766 0.575539 O\n0.486985 0.677766 0.424462 O\n0.147522 0.667832 0.972773 O\n0.405628 0.729796 0.735443 O\n0.155896 0.304149 0.368131 O\n0.844104 0.804149 0.631870 O\n0.399228 0.128001 0.963267 O\n0.852479 0.167831 0.027228 O\n",
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"structure_string": "Li6 V4 O8 F4\n1.0\n0.000000 5.065553 0.103924\n5.753232 0.000000 0.000000\n0.000000 -0.195090 -7.244414\nLi V O F\n6 4 8 4\ndirect\n0.310600 0.998309 0.373625 Li\n0.689399 0.001690 0.626375 Li\n0.848956 0.750000 0.362310 Li\n0.310600 0.501690 0.373625 Li\n0.689399 0.498310 0.626375 Li\n0.151044 0.250000 0.637690 Li\n0.000000 0.000000 0.000000 V\n0.488080 0.750000 0.988064 V\n0.000000 0.500000 0.000000 V\n0.511919 0.250000 0.011936 V\n0.185999 0.250000 0.147336 O\n0.826451 0.250000 0.849032 O\n0.675187 0.507578 0.143262 O\n0.324812 0.492422 0.856738 O\n0.324812 0.007578 0.856738 O\n0.814000 0.750000 0.852664 O\n0.675187 0.992421 0.143262 O\n0.173548 0.750000 0.150968 O\n-0.000000 0.500000 0.500000 F\n-0.000000 0.000000 0.500000 F\n0.524337 0.750000 0.484654 F\n0.475662 0.250000 0.515346 F\n",
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"created_at": "2022-09-04T14:36:31.144978Z",
"updated_at": "2022-09-04T14:36:31.145001Z",
"structure_string": "Na1 Fe1 O2\n1.0\n2.818637 0.004555 4.686687\n1.304221 2.498748 4.686687\n0.007502 0.004555 5.468975\nNa Fe O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500001 0.499999 0.500002 Fe\n0.768944 0.768941 0.768946 O\n0.231057 0.231056 0.231058 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 4.797068044793472,
"density_atomic": 0.10425945568186457,
"volume": 38.36582469992485,
"volume_molar": 5.776109917910805,
"formula_full": "Na1 Fe1 O2",
"formula_reduced": "NaFeO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.485512875,
"spacegroup": 166
}
]
}