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{
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{
"id": "mp-760236",
"created_at": "2022-09-04T14:45:14.814732Z",
"structure_string": "Li6 V3 Cr3 P6 O24 F6\n1.0\n5.222091 0.000000 0.000000\n-2.340174 6.959891 0.000000\n-0.680607 -1.299238 14.910910\nLi V Cr P O F\n6 3 3 6 24 6\ndirect\n0.769087 0.849948 0.037968 Li\n0.564287 0.482711 0.294786 Li\n0.230913 0.150052 0.962032 Li\n0.435713 0.517289 0.705214 Li\n0.101630 0.182374 0.371540 Li\n0.898370 0.817626 0.628460 Li\n0.833458 0.333069 0.833225 V\n0.500000 0.500000 0.500000 V\n0.166542 0.666931 0.166775 V\n0.833706 0.833506 0.833104 Cr\n0.500000 0.000000 0.500000 Cr\n0.166294 0.166494 0.166896 Cr\n0.723032 0.283896 0.047591 P\n0.609436 0.048966 0.286345 P\n0.390564 0.951034 0.713655 P\n0.276968 0.716104 0.952409 P\n0.057800 0.619055 0.380251 P\n0.942200 0.380945 0.619749 P\n0.823503 0.179281 0.570929 O\n0.694090 0.044028 0.386746 O\n0.596393 0.834959 0.721787 O\n0.490505 0.846200 0.237826 O\n0.639936 0.291157 0.947370 O\n0.785659 0.502624 0.417246 O\n0.740467 0.500103 0.611953 O\n0.451545 0.167453 0.084208 O\n0.509495 0.153800 0.762174 O\n0.403607 0.165041 0.278213 O\n0.305910 0.955972 0.613254 O\n0.548455 0.832547 0.915792 O\n0.119120 0.834956 0.750543 O\n0.360064 0.708843 0.052630 O\n0.259533 0.499897 0.388047 O\n0.157747 0.512896 0.904368 O\n0.214341 0.497376 0.582754 O\n0.929387 0.168295 0.055340 O\n0.880880 0.165044 0.249457 O\n0.028270 0.374733 0.719630 O\n0.176497 0.820719 0.429071 O\n0.070613 0.831705 0.944660 O\n0.971730 0.625267 0.280370 O\n0.842253 0.487104 0.095632 O\n0.680370 0.550472 0.809572 F\n0.652485 0.791534 0.523606 F\n0.347515 0.208466 0.476394 F\n0.319630 0.449528 0.190428 F\n0.013108 0.883784 0.142832 F\n0.986892 0.116216 0.857168 F\n",
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],
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"volume_molar": 6.799244952768311,
"formula_full": "Li6 V3 Cr3 P6 O24 F6",
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"updated_at": "2021-11-28T01:36:58.474000Z",
"spacegroup": 2
},
{
"id": "mp-556641",
"created_at": "2022-09-04T14:45:13.703774Z",
"structure_string": "Na16 Li8 Al8 P16 H16 O72\n1.0\n7.031867 0.000000 0.000000\n0.000000 14.208609 0.000000\n0.000000 0.000000 14.247314\nNa Li Al P H O\n16 8 8 16 16 72\ndirect\n0.958733 0.000000 0.250000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.250000 0.753593 Na\n0.500000 0.000000 0.500000 Na\n0.041267 0.500000 0.250000 Na\n0.000000 0.750000 0.246407 Na\n0.041267 0.000000 0.750000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.250000 0.479287 Na\n0.500000 0.750000 0.020713 Na\n0.500000 0.750000 0.520713 Na\n0.000000 0.750000 0.746407 Na\n0.000000 0.250000 0.253593 Na\n0.500000 0.500000 0.500000 Na\n0.958733 0.500000 0.750000 Na\n0.500000 0.250000 0.979287 Na\n0.260037 0.125788 0.125824 Li\n0.260037 0.874212 0.374176 Li\n0.260037 0.374212 0.625824 Li\n0.739963 0.874212 0.874176 Li\n0.739963 0.125788 0.625824 Li\n0.260037 0.625788 0.874176 Li\n0.739963 0.625788 0.374176 Li\n0.739963 0.374212 0.125824 Li\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.250000 0.498902 Al\n0.000000 0.750000 0.501098 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.250000 0.998902 Al\n0.000000 0.750000 0.001098 Al\n0.000000 0.000000 0.500000 Al\n0.278110 0.870316 0.868092 P\n0.261111 0.379056 0.856488 P\n0.721890 0.370316 0.631908 P\n0.721890 0.870316 0.368092 P\n0.261111 0.879056 0.143512 P\n0.738889 0.879056 0.643512 P\n0.261111 0.120944 0.356488 P\n0.721890 0.629684 0.868092 P\n0.278110 0.370316 0.131908 P\n0.721890 0.129684 0.131908 P\n0.738889 0.120944 0.856488 P\n0.278110 0.629684 0.368092 P\n0.278110 0.129684 0.631908 P\n0.738889 0.379056 0.356488 P\n0.261111 0.620944 0.643512 P\n0.738889 0.620944 0.143512 P\n0.589444 0.126432 0.296784 H\n0.410556 0.126432 0.796784 H\n0.199331 0.125393 0.940279 H\n0.800669 0.125393 0.440279 H\n0.800669 0.625393 0.559721 H\n0.800669 0.874607 0.059721 H\n0.410556 0.373568 0.296784 H\n0.410556 0.626432 0.203216 H\n0.199331 0.374607 0.440279 H\n0.589444 0.626432 0.703216 H\n0.410556 0.873568 0.703216 H\n0.589444 0.373568 0.796784 H\n0.199331 0.874607 0.559721 H\n0.589444 0.873568 0.203216 H\n0.800669 0.374607 0.940279 H\n0.199331 0.625393 0.059721 H\n0.194704 0.469071 0.910354 O\n0.837858 0.458492 0.599408 O\n0.479179 0.628589 0.408312 O\n0.886584 0.124734 0.494196 O\n0.171589 0.279707 0.098675 O\n0.828411 0.220293 0.098675 O\n0.515914 0.876709 0.637001 O\n0.185054 0.211134 0.407194 O\n0.805296 0.030929 0.910354 O\n0.484086 0.623291 0.637001 O\n0.275128 0.629528 0.258675 O\n0.162142 0.458492 0.099408 O\n0.484086 0.876709 0.137001 O\n0.515914 0.623291 0.137001 O\n0.814946 0.711134 0.092806 O\n0.162142 0.958492 0.900592 O\n0.808845 0.118964 0.755338 O\n0.185054 0.711134 0.592806 O\n0.886584 0.875266 0.005804 O\n0.484086 0.376709 0.862999 O\n0.479179 0.871411 0.908312 O\n0.191155 0.381036 0.755338 O\n0.171589 0.720293 0.401325 O\n0.520821 0.871411 0.408312 O\n0.886584 0.624734 0.505804 O\n0.808845 0.381036 0.255338 O\n0.520821 0.128589 0.091688 O\n0.113416 0.375266 0.494196 O\n0.275128 0.870472 0.758675 O\n0.194704 0.530929 0.589646 O\n0.805296 0.969071 0.589646 O\n0.828411 0.279707 0.598675 O\n0.113416 0.124734 0.994196 O\n0.520821 0.628589 0.908312 O\n0.828411 0.720293 0.901325 O\n0.837858 0.958492 0.400592 O\n0.724872 0.629528 0.758675 O\n0.724872 0.129528 0.241325 O\n0.479179 0.128589 0.591688 O\n0.479179 0.371411 0.091688 O\n0.837858 0.041508 0.099408 O\n0.515914 0.123291 0.862999 O\n0.194704 0.030929 0.410354 O\n0.275128 0.129528 0.741325 O\n0.275128 0.370472 0.241325 O\n0.484086 0.123291 0.362999 O\n0.113416 0.624734 0.005804 O\n0.162142 0.041508 0.599408 O\n0.837858 0.541508 0.900592 O\n0.808845 0.881036 0.744662 O\n0.886584 0.375266 0.994196 O\n0.515914 0.376709 0.362999 O\n0.194704 0.969071 0.089646 O\n0.185054 0.788866 0.092806 O\n0.724872 0.870472 0.258675 O\n0.828411 0.779707 0.401325 O\n0.185054 0.288866 0.907194 O\n0.724872 0.370472 0.741325 O\n0.113416 0.875266 0.505804 O\n0.814946 0.788866 0.592806 O\n0.805296 0.469071 0.410354 O\n0.171589 0.779707 0.901325 O\n0.814946 0.211134 0.907194 O\n0.191155 0.618964 0.744662 O\n0.191155 0.881036 0.244662 O\n0.805296 0.530929 0.089646 O\n0.814946 0.288866 0.407194 O\n0.171589 0.220293 0.598675 O\n0.162142 0.541508 0.400592 O\n0.191155 0.118964 0.255338 O\n0.520821 0.371411 0.591688 O\n0.808845 0.618964 0.244662 O\n",
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"elements": [
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"Al",
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"chemical_system": "Al-H-Li-Na-O-P",
"density": 2.6863668575260817,
"density_atomic": 0.09553966215813492,
"volume": 1423.4925781388688,
"volume_molar": 6.303288732623212,
"formula_full": "Na16 Li8 Al8 P16 H16 O72",
"formula_reduced": "Na2LiAlP2H2O9",
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"energy": -913.15360046,
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},
{
"id": "mp-849423",
"created_at": "2022-09-04T14:45:18.591974Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.460984 0.000000 0.000000\n-2.658195 6.953998 0.000000\n-0.314774 -1.643651 14.460060\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.261638 0.865308 0.693767 Li\n0.067600 0.466780 0.641690 Li\n0.404095 0.796963 0.974079 Li\n0.601055 0.203476 0.024834 Li\n0.931527 0.532679 0.359394 Li\n0.735184 0.133429 0.306887 Li\n0.335511 0.335410 0.834783 Mn\n0.333172 0.333643 0.333378 Mn\n0.668108 0.667989 0.666369 Mn\n0.662393 0.663872 0.165850 V\n0.999909 0.000073 0.500150 V\n0.000601 0.999090 0.999215 V\n0.013518 0.379997 0.148538 P\n0.311291 0.951779 0.184408 P\n0.349363 0.715660 0.481840 P\n0.651049 0.284967 0.517981 P\n0.683393 0.047549 0.814134 P\n0.988613 0.619174 0.852580 P\n0.052894 0.989748 0.326632 H\n0.284656 0.347029 0.007946 H\n0.388273 0.325418 0.658687 H\n0.615034 0.677060 0.341030 H\n0.715175 0.652559 0.991778 H\n0.946406 0.010313 0.674506 H\n0.090749 0.830371 0.901104 O\n0.039048 0.837759 0.218548 O\n0.141079 0.798436 0.448661 O\n0.204641 0.540732 0.884585 O\n0.296479 0.955815 0.077338 O\n0.020185 0.375369 0.254214 O\n0.355595 0.712741 0.587526 O\n0.248038 0.504903 0.432629 O\n0.050931 0.100489 0.370264 O\n0.287770 0.494471 0.115074 O\n0.285756 0.237866 0.962917 O\n0.577552 0.836194 0.765860 O\n0.522428 0.869485 0.213978 O\n0.388019 0.435372 0.703447 O\n0.624956 0.828583 0.448379 O\n0.375483 0.171368 0.551113 O\n0.615100 0.566486 0.296775 O\n0.464991 0.126592 0.787286 O\n0.416253 0.162450 0.232876 O\n0.719514 0.762073 0.037780 O\n0.720604 0.507378 0.889014 O\n0.948589 0.899979 0.630095 O\n0.752196 0.495603 0.567044 O\n0.644925 0.288374 0.412070 O\n0.977908 0.623256 0.746885 O\n0.704813 0.042371 0.921300 O\n0.803744 0.461654 0.115917 O\n0.858983 0.201935 0.550973 O\n0.949379 0.161043 0.777354 O\n0.913839 0.170887 0.098544 O\n",
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"density": 3.118159071755183,
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
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{
"id": "mp-771039",
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"structure_string": "Na2 Li4 Mn2 P2 C2 O14\n1.0\n0.079249 -0.028384 5.128739\n8.706636 0.131441 0.163654\n0.100112 6.700134 -0.037093\nNa Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.746158 0.088274 0.240752 Na\n0.752641 0.750563 0.499431 Na\n0.225542 0.281086 0.033534 Li\n0.229313 0.274772 0.468204 Li\n0.777003 0.716318 0.958271 Li\n0.248552 0.906693 0.789533 Li\n0.229452 0.650969 0.238650 Mn\n0.783335 0.349726 0.747814 Mn\n0.723017 0.418241 0.241121 P\n0.294092 0.582660 0.749015 P\n0.719169 0.036517 0.764309 C\n0.261671 0.958145 0.253699 C\n0.277480 0.107372 0.256206 O\n0.965193 0.066070 0.762145 O\n0.544533 0.148975 0.747739 O\n0.826215 0.321370 0.065732 O\n0.835603 0.334368 0.432854 O\n0.416487 0.419668 0.243846 O\n0.194402 0.415586 0.759779 O\n0.809904 0.586783 0.222989 O\n0.597906 0.572133 0.768093 O\n0.211444 0.669804 0.553207 O\n0.180573 0.684103 0.918911 O\n0.471656 0.870379 0.249682 O\n0.038054 0.893296 0.251689 O\n0.640604 0.896129 0.782794 O\n",
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"formula_full": "Na2 Li4 Mn2 P2 C2 O14",
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},
{
"id": "mp-721094",
"created_at": "2022-09-04T14:45:10.827011Z",
"structure_string": "Na5 Ca2 Ce3 Ti8 Nb2 O30\n1.0\n3.946288 -0.000008 -0.000130\n-0.000008 3.946015 -0.000953\n-0.001174 -0.008784 39.098715\nNa Ca Ce Ti Nb O\n5 2 3 8 2 30\ndirect\n0.999993 0.999981 0.000321 Na\n0.000012 0.000033 0.200250 Na\n0.000002 0.000024 0.400680 Na\n0.000004 0.999984 0.602897 Na\n0.000004 0.000019 0.901502 Na\n0.000004 0.000071 0.694119 Ca\n0.999996 0.000055 0.793224 Ca\n0.000081 0.999988 0.100387 Ce\n0.999991 0.999994 0.300259 Ce\n0.999998 0.999969 0.500615 Ce\n0.500030 0.499926 0.151263 Ti\n0.500022 0.500044 0.050712 Ti\n0.499987 0.499979 0.351347 Ti\n0.500011 0.500017 0.249500 Ti\n0.499997 0.499940 0.449709 Ti\n0.499985 0.499928 0.649278 Ti\n0.500000 0.500029 0.551504 Ti\n0.499992 0.499986 0.747796 Ti\n0.499999 0.500008 0.848990 Nb\n0.499998 0.500010 0.951138 Nb\n0.999991 0.500226 0.056198 O\n0.999978 0.499808 0.144784 O\n0.000012 0.500082 0.543978 O\n-0.000001 0.500011 0.950499 O\n0.500005 0.500044 0.002603 O\n0.499942 0.500032 0.100774 O\n0.500005 -0.000005 0.056164 O\n0.499997 0.499988 0.200055 O\n0.499965 0.000049 0.144820 O\n0.500004 0.499994 0.299943 O\n0.500022 0.999888 0.255087 O\n0.500001 0.499995 0.399727 O\n0.499976 0.000103 0.344519 O\n0.499995 0.999887 0.454808 O\n0.500005 0.000121 0.543979 O\n0.500000 0.499999 0.499694 O\n0.499999 0.499998 0.599165 O\n0.500002 0.999946 0.653187 O\n0.499994 0.999962 0.751408 O\n0.500006 0.500026 0.700259 O\n0.499997 0.000017 0.847373 O\n0.500005 0.499997 0.798721 O\n0.499997 0.500000 0.899886 O\n0.500001 0.000017 0.950496 O\n0.999993 0.500023 0.255089 O\n0.000008 0.499976 0.344516 O\n0.999989 0.499954 0.454811 O\n0.000002 0.499959 0.653187 O\n-0.000001 0.499929 0.751406 O\n-0.000000 0.499987 0.847373 O\n",
"nsites": 50,
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"formula_full": "Na5 Ca2 Ce3 Ti8 Nb2 O30",
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"spacegroup": 99
},
{
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