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{
"id": "mp-569593",
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{
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{
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"structure_string": "Li4 Mn8 O4 F12\n1.0\n0.000376 6.258834 -0.000152\n-5.442223 -3.129873 5.279585\n5.438809 3.129614 5.275624\nLi Mn O F\n4 8 4 12\ndirect\n0.333240 0.344293 0.677708 Li\n0.332853 0.844244 0.177866 Li\n0.666566 0.655790 0.322122 Li\n0.666695 0.155633 0.822284 Li\n0.001788 0.001132 0.499980 Mn\n0.500874 0.499130 0.999770 Mn\n0.498938 0.749819 0.750145 Mn\n0.999399 0.000105 0.999959 Mn\n0.999454 0.499915 0.500096 Mn\n0.001784 0.501217 0.000284 Mn\n0.500477 0.998714 0.500101 Mn\n0.498883 0.250010 0.250004 Mn\n0.334297 0.666961 0.000360 O\n0.334484 0.166802 0.500338 O\n0.667984 0.333259 0.999628 O\n0.667714 0.833022 0.499731 O\n0.173190 0.520625 0.693066 F\n0.172324 0.020409 0.193551 F\n0.653621 0.522151 0.694996 F\n0.652605 0.021749 0.195046 F\n0.826409 0.720347 0.066135 F\n0.827278 0.220312 0.566450 F\n0.173167 0.279719 0.933433 F\n0.172072 0.779662 0.433838 F\n0.825970 0.478132 0.304976 F\n0.826420 0.977787 0.804871 F\n0.345809 0.479718 0.306307 F\n0.345704 0.979342 0.806955 F\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li4 Mn8 O4 F12",
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{
"id": "mp-504414",
"created_at": "2022-09-04T14:46:42.640285Z",
"structure_string": "Mo8 P8 O40\n1.0\n6.482470 0.000000 0.000000\n0.000000 10.861946 0.000000\n0.000000 0.000000 13.053183\nMo P O\n8 8 40\ndirect\n0.025470 0.525139 0.118440 Mo\n0.250158 0.259501 0.240975 Mo\n0.750158 0.759501 0.259025 Mo\n0.525470 0.025139 0.381560 Mo\n0.474530 0.525139 0.618440 Mo\n0.249842 0.259501 0.740975 Mo\n0.749842 0.759501 0.759025 Mo\n0.974530 0.025139 0.881560 Mo\n0.841705 0.765696 0.005355 P\n0.526277 0.504795 0.181353 P\n0.026277 0.004795 0.318647 P\n0.341705 0.265696 0.494645 P\n0.658295 0.765696 0.505355 P\n0.973723 0.504795 0.681353 P\n0.473723 0.004795 0.818647 P\n0.158295 0.265696 0.994645 P\n0.951095 0.891411 0.988155 O\n0.006974 0.662787 0.015326 O\n0.299980 0.240240 0.087796 O\n0.714098 0.491121 0.109994 O\n0.710720 0.771518 0.103657 O\n0.336323 0.541482 0.115828 O\n0.065793 0.379675 0.217513 O\n0.069473 0.109865 0.239627 O\n0.978536 0.631128 0.222988 O\n0.484771 0.385733 0.242881 O\n0.984771 0.885733 0.257119 O\n0.478536 0.131128 0.277012 O\n0.569473 0.609865 0.260373 O\n0.565793 0.879675 0.282487 O\n0.836323 0.041482 0.384172 O\n0.210720 0.271518 0.396343 O\n0.214098 0.991121 0.390006 O\n0.799980 0.740240 0.412204 O\n0.506974 0.162787 0.484674 O\n0.451095 0.391411 0.511845 O\n0.548905 0.891411 0.488155 O\n0.493026 0.662787 0.515326 O\n0.200020 0.240240 0.587796 O\n0.785902 0.491121 0.609994 O\n0.789280 0.771518 0.603657 O\n0.163677 0.541482 0.615828 O\n0.434207 0.379675 0.717513 O\n0.430527 0.109865 0.739627 O\n0.521464 0.631128 0.722988 O\n0.015229 0.385733 0.742881 O\n0.515229 0.885733 0.757119 O\n0.021464 0.131128 0.777012 O\n0.930527 0.609865 0.760373 O\n0.934207 0.879675 0.782487 O\n0.663677 0.041482 0.884172 O\n0.289280 0.271518 0.896343 O\n0.285902 0.991121 0.890006 O\n0.700020 0.740240 0.912204 O\n0.993026 0.162787 0.984674 O\n0.048905 0.391411 0.011845 O\n",
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"P",
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"volume": 919.1038422374038,
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"formula_full": "Mo8 P8 O40",
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"spacegroup": 33
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{
"id": "mp-1100926",
"created_at": "2022-09-04T14:46:42.641562Z",
"structure_string": "V8 Ag8 O24\n1.0\n5.281236 0.020576 -0.697216\n1.937098 11.809562 8.849214\n0.905944 -0.435803 9.322788\nV Ag O\n8 8 24\ndirect\n0.138661 0.476202 0.249854 V\n0.049266 0.935650 0.256288 V\n0.197627 0.410660 0.640706 V\n0.487426 0.957780 0.675795 V\n0.512574 0.042220 0.324205 V\n0.802373 0.589340 0.359294 V\n0.950734 0.064350 0.743712 V\n0.861339 0.523798 0.750146 V\n0.969016 0.225868 0.033046 Ag\n0.030984 0.774132 0.966954 Ag\n0.324344 0.683903 0.565575 Ag\n0.450712 0.119306 0.898280 Ag\n0.536365 0.644311 0.908859 Ag\n0.463635 0.355689 0.091141 Ag\n0.549288 0.880694 0.101720 Ag\n0.675656 0.316097 0.434425 Ag\n0.227927 0.056441 0.176995 O\n0.237417 0.597169 0.083429 O\n0.149328 0.383843 0.199357 O\n0.123892 0.881669 0.142956 O\n0.295496 0.048341 0.466953 O\n0.115803 0.592364 0.385355 O\n0.329102 0.405294 0.462826 O\n0.168295 0.846176 0.464405 O\n0.288983 0.032599 0.760335 O\n0.192332 0.500526 0.726780 O\n0.300390 0.289356 0.825803 O\n0.376180 0.834143 0.793068 O\n0.623820 0.165857 0.206932 O\n0.699610 0.710644 0.174197 O\n0.807668 0.499474 0.273220 O\n0.711017 0.967401 0.239665 O\n0.831705 0.153824 0.535595 O\n0.670898 0.594706 0.537174 O\n0.884197 0.407636 0.614645 O\n0.704504 0.951659 0.533047 O\n0.876108 0.118331 0.857044 O\n0.850672 0.616157 0.800643 O\n0.762583 0.402831 0.916571 O\n0.772073 0.943559 0.823005 O\n",
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],
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"formula_full": "V8 Ag8 O24",
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},
{
"id": "mp-1245429",
"created_at": "2022-09-04T14:46:42.644968Z",
"structure_string": "Mg2 Zr2 N4\n1.0\n4.494042 -0.000019 0.000045\n-0.000019 4.494042 0.000045\n-2.247020 -2.247019 4.629252\nMg Zr N\n2 2 4\ndirect\n0.375001 0.124999 0.750000 Mg\n0.624999 0.875001 0.250000 Mg\n0.124999 0.375002 0.250000 Zr\n0.875001 0.624998 0.750000 Zr\n0.883805 0.133798 0.767606 N\n0.116195 0.866202 0.232394 N\n0.366202 0.616196 0.732394 N\n0.633798 0.383804 0.267606 N\n",
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{
"id": "mp-777374",
"created_at": "2022-09-04T14:46:42.655544Z",
"structure_string": "Li32 Ti13 Cr3 O48\n1.0\n-5.081235 0.000000 0.000000\n-0.005193 -8.829199 0.000000\n1.595274 2.852911 19.327517\nLi Ti Cr O\n32 13 3 48\ndirect\n0.990916 0.168645 0.249848 Li\n0.875400 0.377000 0.375134 Li\n0.751388 0.250135 0.000130 Li\n0.742901 0.921069 0.000396 Li\n0.988868 0.168815 0.749254 Li\n0.759527 0.580884 0.499043 Li\n0.874016 0.375771 0.875148 Li\n0.754596 0.248954 0.500045 Li\n0.741143 0.918945 0.499689 Li\n0.624927 0.124994 0.125005 Li\n0.754221 0.578471 0.999208 Li\n0.509070 0.330617 0.249946 Li\n0.626462 0.125398 0.624857 Li\n0.498738 0.999925 0.249780 Li\n0.495435 0.669816 0.250250 Li\n0.506379 0.332489 0.750619 Li\n0.376236 0.874520 0.374847 Li\n0.501023 0.999479 0.750674 Li\n0.251020 0.749186 0.999460 Li\n0.488854 0.668711 0.750745 Li\n0.243545 0.420810 0.999744 Li\n0.374511 0.873403 0.874849 Li\n0.258534 0.081408 0.500501 Li\n0.245734 0.750051 0.499879 Li\n0.124941 0.624999 0.124998 Li\n0.240721 0.419674 0.500665 Li\n0.007368 0.830523 0.250575 Li\n0.257339 0.079745 0.999734 Li\n0.125894 0.623558 0.625151 Li\n0.997344 0.500849 0.250407 Li\n0.009963 0.831692 0.749840 Li\n0.005942 0.498876 0.749622 Li\n0.872967 0.039241 0.373667 Ti\n0.872788 0.707184 0.873419 Ti\n0.879661 0.041031 0.874497 Ti\n0.626352 0.790897 0.124969 Ti\n0.623988 0.458852 0.125008 Ti\n0.622055 0.791093 0.625163 Ti\n0.626803 0.459166 0.626677 Ti\n0.376141 0.541458 0.375998 Ti\n0.372616 0.208582 0.375450 Ti\n0.379195 0.211275 0.876818 Ti\n0.124020 0.958466 0.124990 Ti\n0.126449 0.291380 0.125070 Ti\n0.118280 0.959651 0.623305 Ti\n0.877484 0.709823 0.375093 Cr\n0.371876 0.540708 0.875118 Cr\n0.131057 0.290273 0.624834 Cr\n0.962328 0.106423 0.068361 O\n0.928623 0.784446 0.068089 O\n0.928079 0.427433 0.067218 O\n0.959942 0.105064 0.567996 O\n0.821232 0.965368 0.181749 O\n0.822002 0.322556 0.182992 O\n0.929669 0.785283 0.568269 O\n0.930664 0.425063 0.568245 O\n0.787732 0.643437 0.181555 O\n0.709850 0.857244 0.318429 O\n0.821431 0.965858 0.681840 O\n0.826068 0.320328 0.681820 O\n0.680766 0.537127 0.319085 O\n0.678082 0.176514 0.317107 O\n0.786464 0.643172 0.682083 O\n0.712779 0.855885 0.818059 O\n0.462362 0.606364 0.068363 O\n0.576799 0.716635 0.430574 O\n0.572193 0.072377 0.433013 O\n0.674878 0.533069 0.818964 O\n0.677119 0.177658 0.816935 O\n0.428039 0.927296 0.067013 O\n0.428918 0.284571 0.068342 O\n0.536298 0.393824 0.432081 O\n0.465596 0.605940 0.568113 O\n0.567131 0.712095 0.930617 O\n0.571050 0.073472 0.932830 O\n0.322066 0.822426 0.182813 O\n0.321344 0.465673 0.181948 O\n0.428215 0.927633 0.567009 O\n0.419968 0.283126 0.568939 O\n0.540311 0.393264 0.931820 O\n0.287544 0.143402 0.181621 O\n0.214863 0.357326 0.318241 O\n0.323075 0.824204 0.682913 O\n0.324578 0.466340 0.681863 O\n0.168640 0.679371 0.318118 O\n0.179083 0.034075 0.318278 O\n0.285039 0.149015 0.681146 O\n0.213913 0.362808 0.819485 O\n0.074684 0.571589 0.432997 O\n0.071489 0.214091 0.431583 O\n0.176096 0.678366 0.817020 O\n0.177701 0.036302 0.817976 O\n0.036566 0.888511 0.430937 O\n0.078821 0.570729 0.932225 O\n0.070834 0.215778 0.931620 O\n0.034390 0.892979 0.931585 O\n",
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"volume": 867.0949367657303,
"volume_molar": 5.4393414182151325,
"formula_full": "Li32 Ti13 Cr3 O48",
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{
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"structure_string": "Lu2 Cu2 B10 O20\n1.0\n-3.139558 4.276241 6.319740\n3.139558 -4.276241 6.319740\n3.139558 4.276241 -6.319740\nLu Cu B O\n2 2 10 20\ndirect\n0.250000 0.750000 0.500000 Lu\n0.750000 0.250000 0.500000 Lu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.092885 0.783594 0.076301 B\n0.250000 0.250000 0.000000 B\n0.750000 0.750000 0.000000 B\n0.292707 0.983415 0.076301 B\n0.907115 0.216406 0.923699 B\n0.707293 0.016585 0.923699 B\n0.592885 0.516585 0.309291 B\n0.207293 0.283594 0.690709 B\n0.407115 0.483415 0.690709 B\n0.792707 0.716406 0.309291 B\n0.458386 0.051962 0.282609 O\n0.269353 0.551962 0.593575 O\n0.958386 0.675777 0.406425 O\n0.769353 0.175777 0.717391 O\n0.230647 0.824223 0.282609 O\n0.541614 0.948038 0.717391 O\n0.730647 0.448038 0.406425 O\n0.041614 0.324223 0.593575 O\n0.908033 0.663139 0.944035 O\n0.719104 0.963998 0.055965 O\n0.408033 0.463998 0.244894 O\n0.219104 0.163139 0.755106 O\n0.372325 0.352472 0.724796 O\n0.627675 0.647528 0.275204 O\n0.872325 0.147528 0.019853 O\n0.127675 0.852472 0.980147 O\n0.591967 0.536002 0.755106 O\n0.780896 0.836861 0.244894 O\n0.091967 0.336861 0.055965 O\n0.280896 0.036002 0.944035 O\n",
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"formula_full": "Lu2 Cu2 B10 O20",
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