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{
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{
"id": "mp-766001",
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"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n6.883578 0.000000 0.000000\n-0.163712 7.477667 0.000000\n-0.120751 -3.512390 6.866526\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.841680 0.411618 0.228592 Li\n0.158320 0.588382 0.771408 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.746210 0.251832 0.748122 Cr\n0.253790 0.748168 0.251878 Cr\n0.899451 0.783173 0.542399 P\n0.603329 0.718450 0.963303 P\n0.396671 0.281550 0.036697 P\n0.100549 0.216827 0.457601 P\n0.752551 0.887303 0.973622 O\n0.788483 0.965522 0.570237 O\n0.723898 0.538264 0.937088 O\n0.995138 0.319745 0.652162 O\n0.750434 0.607615 0.518734 O\n0.460456 0.663364 0.784992 O\n0.962139 0.182227 0.282625 O\n0.505232 0.188250 0.847423 O\n0.494768 0.811750 0.152577 O\n0.037861 0.817773 0.717375 O\n0.539544 0.336636 0.215008 O\n0.249566 0.392385 0.481266 O\n0.004862 0.680255 0.347838 O\n0.276102 0.461736 0.062912 O\n0.211517 0.034478 0.429763 O\n0.247449 0.112697 0.026378 O\n0.896512 0.224038 0.960157 F\n0.399365 0.717446 0.457387 F\n0.600635 0.282554 0.542613 F\n0.103488 0.775962 0.039843 F\n",
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"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:43:51.830236Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.180054 0.038951 0.032135\n-0.685291 5.233925 0.055846\n-1.877822 -2.730400 6.596609\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.919864 0.563792 0.172967 Li\n0.507370 0.500660 0.504313 Mn\n0.998967 0.998035 0.993747 V\n0.440804 0.118089 0.758841 P\n0.555229 0.884829 0.242074 P\n0.271586 0.135170 0.910257 O\n0.362245 0.824959 0.602152 O\n0.365810 0.329881 0.665691 O\n0.242109 0.801239 0.132658 O\n0.746663 0.207360 0.893435 O\n0.644763 0.671883 0.335349 O\n0.647829 0.181858 0.392578 O\n0.719810 0.848419 0.086480 O\n0.118469 0.315604 0.246082 F\n0.877537 0.690696 0.751961 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
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"Mn",
"V",
"P",
"O",
"F"
],
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"density": 3.140354901390997,
"density_atomic": 0.08324768931719151,
"volume": 180.18518139100283,
"volume_molar": 7.234003501351677,
"formula_full": "Li1 Mn1 V1 P2 O8 F2",
"formula_reduced": "LiMnVP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
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"updated_at": "2021-11-28T01:36:18.954000Z",
"spacegroup": 1
},
{
"id": "mp-1210430",
"created_at": "2022-09-04T14:43:57.379889Z",
"structure_string": "Na8 Zr4 Fe4 Si8 O32 F4\n1.0\n9.962935 0.000000 0.000000\n0.000000 7.200040 0.000000\n0.000000 3.343060 10.294511\nNa Zr Fe Si O F\n8 4 4 8 32 4\ndirect\n0.608840 0.474792 0.305839 Na\n0.391160 0.525208 0.694161 Na\n0.108840 0.525208 0.194161 Na\n0.891160 0.474792 0.805839 Na\n0.879719 0.651151 0.428796 Na\n0.120281 0.348849 0.571204 Na\n0.379719 0.348849 0.071204 Na\n0.620281 0.651151 0.928796 Na\n0.604570 0.974579 0.295133 Zr\n0.395430 0.025421 0.704867 Zr\n0.104570 0.025421 0.204867 Zr\n0.895430 0.974579 0.795133 Zr\n0.374488 0.865426 0.056775 Fe\n0.625512 0.134574 0.943225 Fe\n0.874488 0.134574 0.443225 Fe\n0.125512 0.865426 0.556775 Fe\n0.832640 0.325675 0.121138 Si\n0.167360 0.674325 0.878862 Si\n0.332640 0.674325 0.378862 Si\n0.667360 0.325675 0.621138 Si\n0.830329 0.778585 0.123054 Si\n0.169671 0.221415 0.876946 Si\n0.330329 0.221415 0.376946 Si\n0.669671 0.778585 0.623054 Si\n0.266992 0.805922 0.238389 O\n0.733008 0.194078 0.761611 O\n0.766992 0.194078 0.261611 O\n0.233008 0.805922 0.738389 O\n0.984346 0.827606 0.151701 O\n0.015654 0.172394 0.848299 O\n0.484346 0.172394 0.348299 O\n0.515654 0.827606 0.651701 O\n0.478744 0.964039 0.887623 O\n0.521256 0.035961 0.112377 O\n0.978744 0.035961 0.612377 O\n0.021256 0.964039 0.387623 O\n0.822314 0.553645 0.119268 O\n0.177686 0.446355 0.880732 O\n0.322314 0.446355 0.380732 O\n0.677686 0.553645 0.619268 O\n0.489919 0.733557 0.382687 O\n0.510081 0.266443 0.617313 O\n0.989919 0.266443 0.117313 O\n0.010081 0.733557 0.882687 O\n0.730085 0.916030 0.482730 O\n0.269915 0.083970 0.517270 O\n0.230085 0.083970 0.017270 O\n0.769915 0.916030 0.982730 O\n0.253996 0.686174 0.003064 O\n0.746004 0.313826 0.996936 O\n0.753996 0.313826 0.496936 O\n0.246004 0.686174 0.503064 O\n0.739138 0.784539 0.246696 O\n0.260862 0.215461 0.753304 O\n0.239138 0.215461 0.253304 O\n0.760862 0.784539 0.746696 O\n0.492767 0.624931 0.113686 F\n0.507233 0.375069 0.886314 F\n0.992767 0.375069 0.386314 F\n0.007233 0.624931 0.613686 F\n",
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"elements": [
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"F"
],
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"density_atomic": 0.08124999114085026,
"volume": 738.46161898021,
"volume_molar": 7.411866358927187,
"formula_full": "Na8 Zr4 Fe4 Si8 O32 F4",
"formula_reduced": "Na2ZrFeSi2O8F",
"formula_anonymous": "ABCD2E2F8",
"energy": -466.22754309,
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"updated_at": "2021-11-28T01:36:10.987000Z",
"spacegroup": 14
},
{
"id": "mp-766092",
"created_at": "2022-09-04T14:45:29.657301Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n5.166984 0.000000 0.000000\n-2.380778 6.958157 0.000000\n-1.284901 -3.122746 9.871418\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.048843 0.128378 0.305183 Li\n0.951157 0.871622 0.694817 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.506097 0.067135 0.822700 P\n0.995727 0.560297 0.319058 P\n0.004273 0.439703 0.680942 P\n0.493903 0.932865 0.177300 P\n0.718166 0.957822 0.835801 O\n0.190557 0.441346 0.342177 O\n0.636038 0.291357 0.892498 O\n0.356817 0.006425 0.671460 O\n0.141062 0.787533 0.392355 O\n0.866298 0.510182 0.170584 O\n0.250601 0.971607 0.885511 O\n0.740981 0.478323 0.386778 O\n0.259019 0.521677 0.613222 O\n0.749399 0.028393 0.114489 O\n0.133702 0.489818 0.829416 O\n0.858938 0.212467 0.607645 O\n0.643183 0.993575 0.328540 O\n0.363962 0.708643 0.107502 O\n0.809443 0.558654 0.657823 O\n0.281834 0.042178 0.164199 O\n0.859383 0.713695 0.972950 F\n0.344332 0.202626 0.466768 F\n0.655668 0.797374 0.533232 F\n0.140617 0.286305 0.027050 F\n",
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"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
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"energy": -231.47509429,
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},
{
"id": "mp-766016",
"created_at": "2022-09-04T14:42:04.750597Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n6.879506 0.000000 0.000000\n3.413206 6.482563 0.000000\n0.281350 0.271433 7.929864\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.248938 0.819263 0.320431 Li\n0.751062 0.180737 0.679569 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.275105 0.244389 0.839622 P\n0.778197 0.241205 0.338006 P\n0.221803 0.758795 0.661994 P\n0.724895 0.755611 0.160378 P\n0.413052 0.602525 0.765100 O\n0.293068 0.911389 0.563086 O\n0.203727 0.086433 0.929796 O\n0.337806 0.338790 0.981030 O\n0.080481 0.396346 0.734837 O\n0.836154 0.334189 0.486573 O\n0.014634 0.895987 0.768349 O\n0.481375 0.118603 0.724355 O\n0.518625 0.881397 0.275645 O\n0.985366 0.104013 0.231651 O\n0.163846 0.665811 0.513427 O\n0.919519 0.603654 0.265163 O\n0.662194 0.661210 0.018970 O\n0.796273 0.913567 0.070204 O\n0.706932 0.088611 0.436914 O\n0.586948 0.397475 0.234900 O\n0.765678 0.262918 0.905823 F\n0.731126 0.738596 0.584198 F\n0.268874 0.261404 0.415802 F\n0.234322 0.737082 0.094177 F\n",
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:39:35.987220Z",
"structure_string": "Na4 Co4 B4 P8 H8 O36\n1.0\n11.499281 0.000000 0.000000\n0.000000 6.586166 0.000000\n0.000000 2.864879 9.292089\nNa Co B P H O\n4 4 4 8 8 36\ndirect\n0.312978 0.069795 0.448406 Na\n0.187022 0.069795 0.948406 Na\n0.687022 0.930205 0.551594 Na\n0.812978 0.930205 0.051594 Na\n0.923592 0.618710 0.598562 Co\n0.076408 0.381290 0.401438 Co\n0.423592 0.381290 0.901438 Co\n0.576408 0.618710 0.098562 Co\n0.955421 0.269294 0.151862 B\n0.544579 0.269294 0.651862 B\n0.455421 0.730706 0.348138 B\n0.044579 0.730706 0.848138 B\n0.327116 0.471097 0.565123 P\n0.062617 0.923817 0.317431 P\n0.437383 0.923817 0.817431 P\n0.937383 0.076183 0.682569 P\n0.827116 0.528903 0.934877 P\n0.562617 0.076183 0.182569 P\n0.172884 0.471097 0.065123 P\n0.672884 0.528903 0.434877 P\n0.828810 0.262041 0.790257 H\n0.328810 0.737959 0.709743 H\n0.671190 0.262041 0.290257 H\n0.136203 0.575966 0.725676 H\n0.636203 0.424034 0.774324 H\n0.171190 0.737959 0.209743 H\n0.863797 0.424034 0.274324 H\n0.363797 0.575966 0.225677 H\n0.358595 0.693611 0.452835 O\n0.546882 0.034690 0.725292 O\n0.274320 0.368937 0.013227 O\n0.858595 0.306389 0.047165 O\n0.528269 0.298813 0.087833 O\n0.694385 0.487399 0.289041 O\n0.444670 0.603543 0.247913 O\n0.614608 0.929665 0.103882 O\n0.141405 0.693611 0.952835 O\n0.385392 0.070335 0.896118 O\n0.471731 0.701187 0.912167 O\n0.305615 0.512601 0.710959 O\n0.067326 0.317432 0.072468 O\n0.567326 0.682568 0.427532 O\n0.953118 0.034690 0.225292 O\n0.885392 0.929665 0.603882 O\n0.453118 0.965310 0.274708 O\n0.055330 0.603543 0.747913 O\n0.114608 0.070335 0.396118 O\n0.432674 0.317432 0.572468 O\n0.774320 0.631063 0.486773 O\n0.641405 0.306389 0.547165 O\n0.555330 0.396457 0.752087 O\n0.194385 0.512601 0.210959 O\n0.844631 0.106081 0.796347 O\n0.046882 0.965310 0.774708 O\n0.944670 0.396457 0.252087 O\n0.028269 0.701187 0.412167 O\n0.344631 0.893919 0.703653 O\n0.655369 0.106081 0.296347 O\n0.725680 0.631063 0.986773 O\n0.225680 0.368937 0.513227 O\n0.805615 0.487399 0.789041 O\n0.155369 0.893919 0.203653 O\n0.971731 0.298813 0.587833 O\n0.932674 0.682568 0.927532 O\n",
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},
{
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"structure_string": "Ca2 Ti1 Al1 Si2 O9 F1\n1.0\n5.425061 0.000000 0.000000\n-1.472928 5.267969 0.000000\n-1.777073 -2.404337 6.493706\nCa Ti Al Si O F\n2 1 1 2 9 1\ndirect\n0.170999 0.840099 0.755699 Ca\n0.828746 0.161486 0.244372 Ca\n0.506173 0.493365 0.478182 Ti\n0.501059 0.498894 0.004191 Al\n0.178492 0.810200 0.244715 Si\n0.820047 0.190797 0.756848 Si\n0.606408 0.196923 0.884539 O\n0.187924 0.609841 0.385285 O\n0.390377 0.804120 0.114695 O\n0.813848 0.392652 0.618596 O\n0.253039 0.120048 0.407718 O\n0.130017 0.259405 0.907997 O\n0.743721 0.879348 0.598649 O\n0.869600 0.741465 0.090275 O\n0.569540 0.428943 0.246521 O\n0.430009 0.572415 0.761718 F\n",
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{
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