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{
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{
"id": "mp-762265",
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"structure_string": "Li6 V10 O20\n1.0\n-1.105887 5.014671 -0.216788\n-2.385448 2.054330 7.217500\n10.361005 -0.110494 0.391928\nLi V O\n6 10 20\ndirect\n0.002308 0.498304 0.249271 Li\n0.997582 0.501798 0.750792 Li\n0.520791 0.393703 0.100231 Li\n0.521539 0.392650 0.599133 Li\n0.478447 0.607356 0.400918 Li\n0.479155 0.606341 0.899827 Li\n0.499990 0.999983 0.000002 V\n0.019697 0.688123 0.559489 V\n0.980359 0.311845 0.440507 V\n0.960571 0.900967 0.346091 V\n0.039489 0.099042 0.653891 V\n0.500014 0.999987 0.499992 V\n0.020351 0.688022 0.059569 V\n0.979698 0.311963 0.940448 V\n0.960563 0.901085 0.846024 V\n0.039411 0.098949 0.153954 V\n0.226487 0.859082 0.021815 O\n0.225494 0.858852 0.521881 O\n0.774538 0.141123 0.478088 O\n0.773467 0.140906 0.978155 O\n0.789078 0.518884 0.053607 O\n0.789061 0.518702 0.553595 O\n0.210950 0.481319 0.446432 O\n0.210887 0.481149 0.946401 O\n0.786126 0.939822 0.160429 O\n0.785347 0.940435 0.660717 O\n0.214678 0.059543 0.339255 O\n0.213857 0.060158 0.839565 O\n0.256282 0.230927 0.098256 O\n0.257632 0.230182 0.597960 O\n0.742424 0.769748 0.401997 O\n0.743709 0.769038 0.901715 O\n0.192045 0.670236 0.228676 O\n0.191558 0.670512 0.728550 O\n0.808436 0.329507 0.271460 O\n0.807977 0.329755 0.771307 O\n",
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},
{
"id": "mp-1297798",
"created_at": "2022-09-04T14:47:23.609529Z",
"structure_string": "Na6 V10 O20\n1.0\n-4.516251 -2.578114 0.021641\n-0.053526 3.478739 5.582247\n-7.565489 9.560004 -5.508293\nNa V O\n6 10 20\ndirect\n0.500012 0.600050 0.100014 Na\n0.000017 0.100033 0.600045 Na\n0.497175 0.799728 0.300650 Na\n0.003747 0.304082 0.800632 Na\n0.996219 0.895955 0.399347 Na\n0.502835 0.400203 0.899301 Na\n0.000050 0.600039 0.600013 V\n0.002372 0.800432 0.803072 V\n0.997632 0.399565 0.396934 V\n0.003314 0.207193 0.199785 V\n0.996637 0.992803 0.000188 V\n0.499923 0.100025 0.099980 V\n0.499438 0.299541 0.303521 V\n0.500635 0.900397 0.896436 V\n0.499769 0.709019 0.700238 V\n0.500274 0.490958 0.499807 V\n0.753194 0.954594 0.137704 O\n0.251868 0.451383 0.636511 O\n0.246835 0.245518 0.062260 O\n0.748164 0.748598 0.563537 O\n0.224114 0.647001 0.460866 O\n0.721510 0.151552 0.961033 O\n0.278491 0.048393 0.238941 O\n0.775951 0.553028 0.739179 O\n0.275652 0.234338 0.430455 O\n0.760372 0.746498 0.939949 O\n0.239525 0.453427 0.260045 O\n0.724308 0.965693 0.769529 O\n0.703254 0.345196 0.167362 O\n0.217058 0.844275 0.663088 O\n0.296649 0.854840 0.032623 O\n0.783036 0.355759 0.536958 O\n0.770868 0.146188 0.335921 O\n0.283975 0.647059 0.840394 O\n0.716036 0.552871 0.359651 O\n0.229092 0.053763 0.864031 O\n",
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"elements": [
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"V",
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],
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"density": 3.66942989276014,
"density_atomic": 0.0822379216414891,
"volume": 437.75425352965107,
"volume_molar": 7.322827036234127,
"formula_full": "Na6 V10 O20",
"formula_reduced": "Na3V5O10",
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"energy": -284.18503251,
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"updated_at": "2021-11-28T01:38:04.429000Z",
"spacegroup": 2
},
{
"id": "mp-667418",
"created_at": "2022-09-04T14:47:24.127110Z",
"structure_string": "As20 Pb12 S40\n1.0\n8.451860 0.000000 0.000000\n0.000000 8.414369 0.000000\n0.000000 2.603248 26.957202\nAs Pb S\n20 12 40\ndirect\n0.152927 0.185479 0.592985 As\n0.989344 0.018287 0.321270 As\n0.653609 0.553810 0.819101 As\n0.173094 0.887937 0.180055 As\n0.348028 0.015090 0.908560 As\n0.507329 0.250787 0.191983 As\n0.489344 0.981713 0.678730 As\n0.007329 0.749213 0.808017 As\n0.346234 0.564891 0.911686 As\n0.652927 0.814521 0.407015 As\n0.151981 0.734690 0.586988 As\n0.862295 0.199936 0.680582 As\n0.673094 0.112063 0.819945 As\n0.240910 0.182724 0.304243 As\n0.651981 0.265310 0.413012 As\n0.848028 0.984910 0.091440 As\n0.846234 0.435109 0.088314 As\n0.362295 0.800064 0.319418 As\n0.740910 0.817276 0.695757 As\n0.153609 0.446190 0.180899 As\n0.054909 0.245939 0.831847 Pb\n0.415269 0.477360 0.665204 Pb\n0.268147 0.006606 0.457292 Pb\n0.554909 0.754061 0.168153 Pb\n0.796019 0.481453 0.550756 Pb\n0.915269 0.522640 0.334796 Pb\n0.236654 0.242101 0.042917 Pb\n0.721338 0.254624 0.954674 Pb\n0.736654 0.757899 0.957083 Pb\n0.296019 0.518547 0.449244 Pb\n0.768147 0.993394 0.542708 Pb\n0.221338 0.745376 0.045326 Pb\n0.141730 0.288356 0.370792 S\n0.194062 0.779473 0.934404 S\n0.022265 0.265765 0.135546 S\n0.475752 0.582537 0.357712 S\n0.901464 0.848838 0.261639 S\n0.800480 0.034119 0.435658 S\n0.540826 0.312041 0.856068 S\n0.522265 0.734235 0.864454 S\n0.401464 0.151162 0.738361 S\n0.040826 0.687959 0.143932 S\n0.010576 0.239013 0.522111 S\n0.347886 0.972792 0.118414 S\n0.484957 0.250076 0.480451 S\n0.175292 0.075483 0.753346 S\n0.300480 0.965881 0.564342 S\n0.675292 0.924517 0.246654 S\n0.622266 0.202879 0.634706 S\n0.693582 0.789284 0.068558 S\n0.975752 0.417463 0.642288 S\n0.992884 0.495866 0.018254 S\n0.694062 0.220527 0.065596 S\n0.630840 0.424652 0.239145 S\n0.847886 0.027208 0.881586 S\n0.477819 0.997805 0.361627 S\n0.507860 0.995998 0.977105 S\n0.358941 0.660711 0.748061 S\n0.984957 0.749924 0.519549 S\n0.858941 0.339289 0.251939 S\n0.977819 0.002195 0.638373 S\n0.811911 0.456987 0.436254 S\n0.130840 0.575348 0.760855 S\n0.007860 0.004002 0.022895 S\n0.641730 0.711644 0.629208 S\n0.510576 0.760987 0.477889 S\n0.492884 0.504134 0.981746 S\n0.122266 0.797121 0.365294 S\n0.390523 0.440560 0.135866 S\n0.193582 0.210716 0.931442 S\n0.890523 0.559440 0.864134 S\n0.311911 0.543013 0.563746 S\n",
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],
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"density": 4.562463196530298,
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"formula_full": "As20 Pb12 S40",
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"energy": -332.6985535,
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"updated_at": "2021-11-28T01:38:08.081000Z",
"spacegroup": 4
},
{
"id": "mp-1209602",
"created_at": "2022-09-04T14:40:58.950522Z",
"structure_string": "Rb20 V12 O40\n1.0\n8.587991 0.000000 0.000000\n0.000000 8.587991 0.000000\n0.000000 0.000000 19.885827\nRb V O\n20 12 40\ndirect\n0.476541 0.010256 0.132554 Rb\n0.523459 0.989744 0.632554 Rb\n0.489744 0.976541 0.382554 Rb\n0.023459 0.510256 0.117446 Rb\n0.510256 0.023459 0.882554 Rb\n0.976541 0.489744 0.617446 Rb\n0.010256 0.476541 0.867446 Rb\n0.989744 0.523459 0.367446 Rb\n0.000711 0.028767 0.111105 Rb\n0.999289 0.971233 0.611105 Rb\n0.471233 0.500711 0.361105 Rb\n0.499289 0.528767 0.138895 Rb\n0.528767 0.499289 0.861105 Rb\n0.500711 0.471233 0.638895 Rb\n0.028767 0.000711 0.888895 Rb\n0.971233 0.999289 0.388895 Rb\n0.762876 0.762876 0.000000 Rb\n0.237124 0.237124 0.500000 Rb\n0.737124 0.262876 0.250000 Rb\n0.262876 0.737124 0.750000 Rb\n0.229618 0.227884 0.267833 V\n0.770382 0.772116 0.767833 V\n0.272116 0.729618 0.517833 V\n0.270382 0.727884 0.982167 V\n0.727884 0.270382 0.017833 V\n0.729618 0.272116 0.482167 V\n0.227884 0.229618 0.732167 V\n0.772116 0.770382 0.232167 V\n0.311410 0.311410 0.000000 V\n0.688590 0.688590 0.500000 V\n0.188590 0.811410 0.250000 V\n0.811410 0.188590 0.750000 V\n0.066517 0.319313 0.237842 O\n0.933483 0.680687 0.737842 O\n0.180687 0.566517 0.487842 O\n0.433483 0.819313 0.012158 O\n0.819313 0.433483 0.987842 O\n0.566517 0.180687 0.512158 O\n0.319313 0.066517 0.762158 O\n0.680687 0.933483 0.262158 O\n0.243615 0.225590 0.070288 O\n0.756385 0.774410 0.570288 O\n0.274410 0.743615 0.320288 O\n0.256385 0.725590 0.179712 O\n0.725590 0.256385 0.820288 O\n0.743615 0.274410 0.679712 O\n0.225590 0.243615 0.929712 O\n0.774410 0.756385 0.429712 O\n0.231223 0.238930 0.354275 O\n0.768777 0.761070 0.854275 O\n0.261070 0.731223 0.604275 O\n0.268777 0.738930 0.895725 O\n0.738930 0.268777 0.104275 O\n0.731223 0.261070 0.395725 O\n0.238930 0.231223 0.645725 O\n0.761070 0.768777 0.145725 O\n0.220884 0.018655 0.241603 O\n0.779116 0.981345 0.741603 O\n0.481345 0.720884 0.491603 O\n0.279116 0.518655 0.008397 O\n0.518655 0.279116 0.991603 O\n0.720884 0.481345 0.508397 O\n0.018655 0.220884 0.758397 O\n0.981345 0.779116 0.258397 O\n0.397926 0.309063 0.237806 O\n0.602074 0.690937 0.737806 O\n0.190937 0.897926 0.487806 O\n0.102074 0.809063 0.012194 O\n0.809063 0.102074 0.987806 O\n0.897926 0.190937 0.512194 O\n0.309063 0.397926 0.762194 O\n0.690937 0.602074 0.262194 O\n",
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"formula_full": "Rb20 V12 O40",
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{
"id": "mp-637982",
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"structure_string": "As20 Pb12 S40\n1.0\n8.171794 0.000000 0.000000\n0.000000 8.740024 0.000000\n0.000000 6.415860 25.674559\nAs Pb S\n20 12 40\ndirect\n0.337591 0.289646 0.047274 As\n0.662409 0.710354 0.952726 As\n0.162409 0.289646 0.547274 As\n0.805364 0.142041 0.432513 As\n0.156950 0.252934 0.351761 As\n0.991842 0.389013 0.952186 As\n0.508158 0.389013 0.452186 As\n0.491842 0.610987 0.547814 As\n0.649403 0.308416 0.160637 As\n0.850597 0.308416 0.660637 As\n0.843050 0.747066 0.648239 As\n0.694636 0.142041 0.932513 As\n0.194636 0.857959 0.567487 As\n0.343050 0.252934 0.851761 As\n0.305364 0.857959 0.067487 As\n0.008158 0.610987 0.047814 As\n0.837591 0.710354 0.452726 As\n0.149403 0.691584 0.339363 As\n0.350597 0.691584 0.839363 As\n0.656950 0.747066 0.148239 As\n0.726393 0.984481 0.801318 Pb\n0.762821 0.475000 0.290812 Pb\n0.413285 0.902325 0.420820 Pb\n0.913285 0.097675 0.079180 Pb\n0.262821 0.525000 0.209188 Pb\n0.237179 0.525000 0.709188 Pb\n0.086715 0.902325 0.920820 Pb\n0.737179 0.475000 0.790812 Pb\n0.273607 0.015519 0.198682 Pb\n0.226393 0.015519 0.698682 Pb\n0.773607 0.984481 0.301318 Pb\n0.586715 0.097675 0.579180 Pb\n0.315031 0.482846 0.324713 S\n0.019154 0.054382 0.588545 S\n0.497078 0.737702 0.764607 S\n0.829522 0.823012 0.006586 S\n0.012919 0.257768 0.278152 S\n0.329522 0.176988 0.493414 S\n0.655755 0.708337 0.388765 S\n0.029728 0.638058 0.601505 S\n0.683609 0.407408 0.514441 S\n0.824358 0.107585 0.182784 S\n0.624655 0.164361 0.366383 S\n0.170478 0.176988 0.993414 S\n0.184969 0.482846 0.824713 S\n0.002922 0.737702 0.264607 S\n0.324358 0.892415 0.317216 S\n0.815031 0.517154 0.175287 S\n0.480846 0.054382 0.088545 S\n0.183609 0.592592 0.985559 S\n0.675642 0.107585 0.682784 S\n0.980846 0.945618 0.411455 S\n0.175642 0.892415 0.817216 S\n0.512919 0.742232 0.221848 S\n0.316391 0.592592 0.485559 S\n0.844245 0.708337 0.888765 S\n0.470272 0.638058 0.101505 S\n0.997078 0.262298 0.735393 S\n0.344245 0.291663 0.611235 S\n0.529728 0.361942 0.898495 S\n0.875345 0.164361 0.866383 S\n0.670478 0.823012 0.506586 S\n0.502922 0.262298 0.235393 S\n0.375345 0.835639 0.633617 S\n0.124655 0.835639 0.133617 S\n0.155755 0.291663 0.111235 S\n0.970272 0.361942 0.398495 S\n0.987081 0.742232 0.721848 S\n0.684969 0.517154 0.675287 S\n0.519154 0.945618 0.911455 S\n0.816391 0.407408 0.014441 S\n0.487081 0.257768 0.778152 S\n",
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"formula_full": "As20 Pb12 S40",
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},
{
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"structure_string": "Na6 Co10 O20\n1.0\n1.475314 0.846536 5.577902\n5.795373 -5.084497 0.028100\n8.593596 4.969166 0.083479\nNa Co O\n6 10 20\ndirect\n0.504885 0.796899 0.382639 Na\n0.495086 0.800118 0.879012 Na\n0.497931 0.198252 0.283173 Na\n0.500283 0.198304 0.783127 Na\n0.493228 0.398406 0.486200 Na\n0.495035 0.401712 0.981988 Na\n0.029946 0.797309 0.291330 Co\n0.011898 0.802569 0.797523 Co\n0.995714 0.999012 0.504121 Co\n0.991305 0.597987 0.602849 Co\n0.006495 0.394056 0.403241 Co\n0.996530 0.010302 0.995128 Co\n0.979892 0.599202 0.098802 Co\n0.005722 0.199618 0.197016 Co\n0.007092 0.202220 0.698713 Co\n0.001900 0.401698 0.896028 Co\n0.175934 0.813762 0.092771 O\n0.169023 0.796347 0.601488 O\n0.827916 0.799301 0.500076 O\n0.824521 0.818536 0.986175 O\n0.185215 0.205697 0.990179 O\n0.181133 0.198717 0.501350 O\n0.184281 0.388929 0.212925 O\n0.177884 0.404120 0.696887 O\n0.191180 0.997152 0.318855 O\n0.186630 0.014729 0.804646 O\n0.185978 0.586495 0.411703 O\n0.182992 0.595749 0.904883 O\n0.821588 0.005408 0.195101 O\n0.827474 0.005853 0.696895 O\n0.821643 0.582696 0.309220 O\n0.816647 0.592913 0.795506 O\n0.805054 0.395600 0.092163 O\n0.825789 0.397104 0.596256 O\n0.819036 0.197515 0.411193 O\n0.825135 0.205711 0.892836 O\n",
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