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{
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{
"id": "mp-1204321",
"created_at": "2022-09-04T14:42:47.365324Z",
"structure_string": "K8 Ca4 V16 H56 O76\n1.0\n8.081357 0.000000 0.000000\n0.000000 14.897720 0.000000\n-5.860176 0.000000 15.468355\nK Ca V H O\n8 4 16 56 76\ndirect\n0.358580 0.317343 0.702560 K\n0.358580 0.182657 0.202560 K\n0.641420 0.682657 0.297440 K\n0.641420 0.817343 0.797440 K\n0.343494 0.061110 0.697276 K\n0.343494 0.438890 0.197276 K\n0.656506 0.938890 0.302724 K\n0.656506 0.561110 0.802724 K\n0.884463 0.184547 0.781109 Ca\n0.884463 0.315453 0.281109 Ca\n0.115537 0.815453 0.218891 Ca\n0.115537 0.684547 0.718891 Ca\n0.614528 0.438701 0.578506 V\n0.614528 0.061299 0.078506 V\n0.385472 0.561299 0.421494 V\n0.385472 0.938701 0.921494 V\n0.614513 0.186851 0.578654 V\n0.614513 0.313149 0.078654 V\n0.385487 0.813149 0.421346 V\n0.385487 0.686851 0.921346 V\n0.380245 0.063097 0.425066 V\n0.380245 0.436903 0.925066 V\n0.619755 0.936903 0.574934 V\n0.619755 0.563097 0.074934 V\n0.372698 0.313083 0.430626 V\n0.372698 0.186917 0.930626 V\n0.627302 0.686917 0.569374 V\n0.627302 0.813083 0.069374 V\n0.950112 0.355670 0.699000 H\n0.950112 0.144330 0.199000 H\n0.049888 0.644330 0.301000 H\n0.049888 0.855670 0.801000 H\n0.066094 0.360966 0.799240 H\n0.066094 0.139034 0.299240 H\n0.933906 0.639034 0.200760 H\n0.933906 0.860966 0.700760 H\n0.950300 0.013571 0.698138 H\n0.950300 0.486429 0.198138 H\n0.049700 0.986429 0.301862 H\n0.049700 0.513571 0.801862 H\n0.067150 0.008952 0.798316 H\n0.067150 0.491048 0.298316 H\n0.932850 0.991048 0.201684 H\n0.932850 0.508952 0.701684 H\n0.788400 0.025905 0.885505 H\n0.788400 0.474095 0.385505 H\n0.211600 0.974095 0.114495 H\n0.211600 0.525905 0.614495 H\n0.646961 0.105413 0.863634 H\n0.646961 0.394587 0.363634 H\n0.353039 0.894587 0.136366 H\n0.353039 0.605413 0.636366 H\n0.772676 0.342038 0.878358 H\n0.772676 0.157962 0.378358 H\n0.227324 0.657962 0.121642 H\n0.227324 0.842038 0.621642 H\n0.637786 0.258792 0.859644 H\n0.637786 0.241208 0.359644 H\n0.362214 0.741208 0.140356 H\n0.362214 0.758792 0.640356 H\n0.023985 0.198149 0.580371 H\n0.023985 0.301851 0.080371 H\n0.976015 0.801851 0.419629 H\n0.976015 0.698149 0.919629 H\n0.134948 0.212328 0.519973 H\n0.134948 0.287672 0.019973 H\n0.865052 0.787672 0.480027 H\n0.865052 0.712328 0.980027 H\n0.011074 0.420447 0.568320 H\n0.011074 0.079553 0.068320 H\n0.988926 0.579553 0.431680 H\n0.988926 0.920447 0.931680 H\n0.130962 0.407618 0.510677 H\n0.130962 0.092382 0.010677 H\n0.869038 0.592382 0.489323 H\n0.869038 0.907618 0.989323 H\n0.017312 0.939465 0.577709 H\n0.017312 0.560535 0.077709 H\n0.982688 0.060535 0.422291 H\n0.982688 0.439465 0.922291 H\n0.121805 0.942391 0.512416 H\n0.121805 0.557609 0.012416 H\n0.878195 0.057609 0.487584 H\n0.878195 0.442391 0.987584 H\n0.415114 0.437881 0.463129 O\n0.415114 0.062119 0.963129 O\n0.584886 0.562119 0.536871 O\n0.584886 0.937881 0.036871 O\n0.554744 0.312573 0.549381 O\n0.554744 0.187427 0.049381 O\n0.445256 0.687427 0.450619 O\n0.445256 0.812573 0.950619 O\n0.840207 0.431051 0.611512 O\n0.840207 0.068949 0.111512 O\n0.159793 0.568949 0.388488 O\n0.159793 0.931051 0.888488 O\n0.563186 0.448438 0.666183 O\n0.563186 0.051562 0.166183 O\n0.436814 0.551562 0.333817 O\n0.436814 0.948438 0.833817 O\n0.416080 0.187227 0.463294 O\n0.416080 0.312773 0.963294 O\n0.583920 0.812773 0.536706 O\n0.583920 0.687227 0.036706 O\n0.834080 0.190772 0.604758 O\n0.834080 0.309228 0.104758 O\n0.165920 0.809228 0.395242 O\n0.165920 0.690772 0.895242 O\n0.573592 0.062362 0.542103 O\n0.573592 0.437638 0.042103 O\n0.426408 0.937638 0.457897 O\n0.426408 0.562362 0.957897 O\n0.585731 0.181589 0.674747 O\n0.585731 0.318411 0.174747 O\n0.414269 0.818411 0.325253 O\n0.414269 0.681589 0.825253 O\n0.436515 0.066370 0.338525 O\n0.436515 0.433630 0.838525 O\n0.563485 0.933630 0.661475 O\n0.563485 0.566370 0.161475 O\n0.152747 0.059750 0.389495 O\n0.152747 0.440250 0.889495 O\n0.847253 0.940250 0.610505 O\n0.847253 0.559750 0.110505 O\n0.150583 0.313565 0.404042 O\n0.150583 0.186435 0.904042 O\n0.849417 0.686435 0.595958 O\n0.849417 0.813565 0.095958 O\n0.433008 0.313398 0.342791 O\n0.433008 0.186602 0.842791 O\n0.566992 0.686602 0.657209 O\n0.566992 0.813398 0.157209 O\n0.019644 0.318825 0.749889 O\n0.019644 0.181175 0.249889 O\n0.980356 0.681175 0.250111 O\n0.980356 0.818825 0.750111 O\n0.019045 0.050985 0.748792 O\n0.019045 0.449015 0.248792 O\n0.980955 0.949015 0.251208 O\n0.980955 0.550985 0.751208 O\n0.756204 0.085397 0.856368 O\n0.756204 0.414603 0.356368 O\n0.243796 0.914603 0.143632 O\n0.243796 0.585397 0.643632 O\n0.737296 0.284382 0.846279 O\n0.737296 0.215618 0.346279 O\n0.262704 0.715618 0.153721 O\n0.262704 0.784382 0.653721 O\n0.144861 0.193252 0.577895 O\n0.144861 0.306748 0.077895 O\n0.855139 0.806748 0.422105 O\n0.855139 0.693252 0.922105 O\n0.134365 0.423100 0.568675 O\n0.134365 0.076900 0.068675 O\n0.865635 0.576900 0.431325 O\n0.865635 0.923100 0.931325 O\n0.138561 0.942175 0.573635 O\n0.138561 0.557825 0.073635 O\n0.861439 0.057825 0.426365 O\n0.861439 0.442175 0.926365 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Ca",
"V",
"H",
"O"
],
"chemical_system": "Ca-H-K-O-V",
"density": 2.283158531942565,
"density_atomic": 0.08591554553132451,
"volume": 1862.293942388628,
"volume_molar": 7.009372660974781,
"formula_full": "K8 Ca4 V16 H56 O76",
"formula_reduced": "K2CaV4H14O19",
"formula_anonymous": "AB2C4D14E19",
"energy": -1026.55719404,
"energy_per_atom": -6.41598246275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -947.14519404,
"band_gap": 3.0279,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2072814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.697000Z",
"spacegroup": 14
},
{
"id": "mp-1076821",
"created_at": "2022-09-04T14:46:18.030879Z",
"structure_string": "K4 Na28 V28 Cr4 O80\n1.0\n-0.002383 0.040713 10.891907\n11.189665 -0.002907 -0.002439\n-5.597559 14.591590 -5.388176\nK Na V Cr O\n4 28 28 4 80\ndirect\n0.305723 0.063707 0.111859 K\n0.804670 0.064217 0.112404 K\n0.056741 0.795411 0.113045 K\n0.555572 0.797000 0.114007 K\n0.304082 0.067543 0.607411 Na\n0.301138 0.566059 0.104476 Na\n0.303785 0.567520 0.607552 Na\n0.804294 0.067694 0.607551 Na\n0.803185 0.564833 0.104360 Na\n0.804250 0.567429 0.607678 Na\n0.197545 0.434032 0.393890 Na\n0.196087 0.433403 0.893005 Na\n0.197526 0.933151 0.395120 Na\n0.198371 0.933098 0.893611 Na\n0.697720 0.434010 0.394057 Na\n0.699457 0.434435 0.894152 Na\n0.697550 0.933157 0.395186 Na\n0.697085 0.933422 0.892807 Na\n0.053656 0.290673 0.105084 Na\n0.054223 0.289883 0.607592 Na\n0.054281 0.790092 0.607708 Na\n0.553116 0.290171 0.104634 Na\n0.554412 0.289607 0.607375 Na\n0.554076 0.790157 0.607456 Na\n0.447652 0.211981 0.395141 Na\n0.448153 0.210602 0.893619 Na\n0.447501 0.709686 0.393693 Na\n0.445561 0.710626 0.892939 Na\n0.947616 0.212102 0.395233 Na\n0.949125 0.211842 0.893474 Na\n0.947660 0.709837 0.393880 Na\n0.950457 0.709251 0.893672 Na\n0.006715 0.999844 0.500534 V\n0.006424 0.500618 0.500394 V\n0.506516 0.999652 0.500178 V\n0.502036 0.497297 0.996704 V\n0.506149 0.500239 0.499840 V\n0.253790 0.250315 0.997321 V\n0.256721 0.250644 0.500588 V\n0.256344 0.749737 0.500131 V\n0.755857 0.249389 0.996572 V\n0.756857 0.250737 0.500784 V\n0.750397 0.745040 0.990979 V\n0.756274 0.749670 0.500100 V\n0.110903 0.095850 0.254178 V\n0.104111 0.089649 0.750251 V\n0.104171 0.586245 0.250201 V\n0.103316 0.587314 0.749272 V\n0.611136 0.096035 0.254447 V\n0.603672 0.090190 0.750169 V\n0.604249 0.586164 0.250389 V\n0.602220 0.586135 0.748090 V\n0.353904 0.413502 0.250387 V\n0.354320 0.409561 0.750290 V\n0.361203 0.909395 0.254835 V\n0.354079 0.911552 0.749709 V\n0.853690 0.413753 0.250274 V\n0.854682 0.410218 0.750809 V\n0.861512 0.909422 0.255022 V\n0.853471 0.911683 0.749613 V\n0.001426 0.998829 0.995134 Cr\n0.005889 0.498398 0.997711 Cr\n0.500532 0.997663 0.995143 Cr\n0.245543 0.752160 0.993585 Cr\n0.119015 0.112593 0.489595 O\n0.126186 0.128372 0.986649 O\n0.119017 0.612382 0.489013 O\n0.130673 0.616266 0.982708 O\n0.619039 0.112597 0.489668 O\n0.627169 0.132598 0.987675 O\n0.619041 0.612415 0.488994 O\n0.629874 0.621425 0.985505 O\n0.139765 0.372580 0.008026 O\n0.143704 0.372341 0.511818 O\n0.130982 0.872439 0.003194 O\n0.144352 0.871709 0.511899 O\n0.633962 0.379800 0.006943 O\n0.643726 0.372309 0.511884 O\n0.634520 0.866242 0.000217 O\n0.644272 0.871688 0.511801 O\n0.368887 0.126932 0.489311 O\n0.368966 0.125168 0.985925 O\n0.369010 0.626695 0.489038 O\n0.381259 0.605360 0.986651 O\n0.868958 0.127048 0.489510 O\n0.868007 0.126898 0.986006 O\n0.869084 0.626728 0.489142 O\n0.867761 0.621137 0.985628 O\n0.381043 0.373028 0.007891 O\n0.394196 0.390023 0.511754 O\n0.378771 0.870184 0.001839 O\n0.393700 0.889578 0.511954 O\n0.877626 0.375115 0.007749 O\n0.894261 0.390061 0.511784 O\n0.874485 0.870070 0.000967 O\n0.893717 0.889580 0.511968 O\n0.072580 0.095026 0.140143 O\n0.082845 0.099808 0.641872 O\n0.081467 0.583143 0.138527 O\n0.082385 0.599570 0.641217 O\n0.574699 0.094238 0.140395 O\n0.582879 0.100006 0.641956 O\n0.583340 0.583513 0.139046 O\n0.582292 0.599408 0.640860 O\n0.442376 0.400289 0.357882 O\n0.442672 0.397703 0.857434 O\n0.447217 0.894488 0.361614 O\n0.443960 0.902966 0.857476 O\n0.942126 0.400141 0.357515 O\n0.940997 0.399341 0.858513 O\n0.947491 0.894628 0.361805 O\n0.939541 0.902943 0.857869 O\n0.331167 0.302523 0.139162 O\n0.332736 0.291698 0.641489 O\n0.325052 0.796428 0.142142 O\n0.332656 0.791603 0.641534 O\n0.829103 0.303934 0.137880 O\n0.832889 0.291838 0.642033 O\n0.825165 0.797406 0.141976 O\n0.832603 0.791670 0.641591 O\n0.196879 0.216761 0.361061 O\n0.191067 0.209303 0.857868 O\n0.192215 0.707474 0.357741 O\n0.190825 0.706500 0.856034 O\n0.696999 0.217028 0.361349 O\n0.690393 0.209760 0.858838 O\n0.692376 0.707535 0.357881 O\n0.690399 0.705054 0.855822 O\n0.449951 0.058597 0.263390 O\n0.432860 0.060725 0.749541 O\n0.433040 0.563197 0.251586 O\n0.432511 0.559183 0.749829 O\n0.949902 0.058713 0.263486 O\n0.932895 0.060688 0.749854 O\n0.933183 0.563314 0.251935 O\n0.932581 0.559165 0.749755 O\n0.183178 0.437830 0.252170 O\n0.183054 0.438744 0.749789 O\n0.199690 0.955959 0.263577 O\n0.183284 0.940644 0.750354 O\n0.683500 0.437933 0.252583 O\n0.682739 0.438995 0.749579 O\n0.700218 0.956371 0.264021 O\n0.682612 0.941329 0.750014 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-K-Na-O-V",
"density": 3.4638479856378184,
"density_atomic": 0.08086916284624603,
"volume": 1780.6540210362093,
"volume_molar": 7.4467702496805925,
"formula_full": "K4 Na28 V28 Cr4 O80",
"formula_reduced": "KNa7V7CrO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1057.76387923,
"energy_per_atom": -7.345582494652778,
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"energy_uncorrected": -947.20787923,
"band_gap": 0.5669,
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"total_magnetization": 35.6994743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.015000Z",
"spacegroup": 1
},
{
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{
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"id": "mp-645942",
"created_at": "2022-09-04T14:41:33.290555Z",
"structure_string": "Rb24 U8 W16 O84\n1.0\n10.358581 0.000000 0.000000\n-3.292736 13.025360 0.000000\n-2.177422 -3.301885 18.765147\nRb U W O\n24 8 16 84\ndirect\n0.701792 0.936599 0.651789 Rb\n0.197148 0.571994 0.471085 Rb\n0.909828 0.233848 0.047195 Rb\n0.440105 0.938304 0.899035 Rb\n0.353465 0.764811 0.692705 Rb\n0.267890 0.428705 0.005188 Rb\n0.522567 0.573565 0.263808 Rb\n0.298208 0.063401 0.348211 Rb\n0.477433 0.426435 0.736192 Rb\n0.196304 0.938532 0.144745 Rb\n0.045611 0.068165 0.599640 Rb\n0.559895 0.061696 0.100965 Rb\n0.803696 0.061468 0.855255 Rb\n0.407389 0.211211 0.543783 Rb\n0.802852 0.428006 0.528915 Rb\n0.646535 0.235189 0.307295 Rb\n0.045473 0.564927 0.766077 Rb\n0.145214 0.230926 0.806390 Rb\n0.732110 0.571295 0.994812 Rb\n0.954389 0.931835 0.400360 Rb\n0.090172 0.766152 0.952805 Rb\n0.592611 0.788789 0.456217 Rb\n0.854786 0.769074 0.193610 Rb\n0.954527 0.435073 0.233923 Rb\n0.778687 0.276665 0.703850 U\n0.221313 0.723335 0.296150 U\n0.741895 0.732258 0.792085 U\n0.560264 0.278834 0.909489 U\n0.941903 0.733825 0.602457 U\n0.439736 0.721166 0.090511 U\n0.258105 0.267742 0.207915 U\n0.058097 0.266175 0.397543 U\n0.226089 0.136265 0.992466 W\n0.434745 0.097719 0.727464 W\n0.276493 0.868378 0.511229 W\n0.565255 0.902281 0.272536 W\n0.773911 0.863735 0.007534 W\n0.449343 0.403484 0.405695 W\n0.723507 0.131622 0.488771 W\n0.866578 0.621763 0.383305 W\n0.053757 0.903984 0.769834 W\n0.946243 0.096016 0.230166 W\n0.133422 0.378237 0.616695 W\n0.389298 0.621025 0.874288 W\n0.108893 0.623567 0.115624 W\n0.550657 0.596516 0.594305 W\n0.610702 0.378975 0.125712 W\n0.891107 0.376433 0.884376 W\n0.440599 0.670027 0.560393 O\n0.550719 0.179199 0.679162 O\n0.520210 0.542388 0.427263 O\n0.719868 0.956341 0.331714 O\n0.403363 0.842380 0.067197 O\n0.290817 0.027911 0.011930 O\n0.959802 0.514798 0.906298 O\n0.849356 0.773326 0.699506 O\n0.332160 0.216053 0.938727 O\n0.724510 0.392905 0.687234 O\n0.100253 0.154076 0.433028 O\n0.091888 0.369232 0.520158 O\n0.716109 0.636909 0.566133 O\n0.770978 0.364134 0.955074 O\n0.040198 0.485202 0.093702 O\n0.558565 0.090577 0.436252 O\n0.702831 0.285921 0.147903 O\n0.596637 0.157620 0.932803 O\n0.287193 0.709729 0.177214 O\n0.771695 0.492711 0.341041 O\n0.890047 0.173272 0.303987 O\n0.714408 0.209961 0.573761 O\n0.109953 0.826728 0.696013 O\n0.449281 0.820801 0.320838 O\n0.218337 0.979669 0.492616 O\n0.587132 0.811226 0.196257 O\n0.412868 0.188774 0.803743 O\n0.479863 0.601980 0.112713 O\n0.772884 0.777658 0.923891 O\n0.441435 0.909423 0.563748 O\n0.197320 0.382914 0.200008 O\n0.505788 0.997180 0.755376 O\n0.333100 0.156244 0.212344 O\n0.960098 0.837826 0.835451 O\n0.056225 0.638659 0.209843 O\n0.980674 0.615425 0.627181 O\n0.709183 0.972089 0.988070 O\n0.578492 0.635254 0.691206 O\n0.006606 0.310615 0.923357 O\n0.280846 0.492280 0.844009 O\n0.150644 0.226674 0.300494 O\n0.421508 0.364746 0.308794 O\n0.719154 0.507720 0.155991 O\n0.993394 0.689385 0.076643 O\n0.479790 0.457612 0.572737 O\n0.559401 0.329973 0.439607 O\n0.462766 0.363148 0.170952 O\n0.444104 0.642433 0.970665 O\n0.280132 0.043659 0.668286 O\n0.908112 0.630768 0.479842 O\n0.056924 0.092482 0.946153 O\n0.039902 0.162174 0.164549 O\n0.774363 0.714351 0.360811 O\n0.297169 0.714079 0.852097 O\n0.943775 0.361341 0.790157 O\n0.802680 0.617086 0.799992 O\n0.494212 0.002820 0.244624 O\n0.899747 0.845924 0.566972 O\n0.283891 0.363091 0.433867 O\n0.943076 0.907518 0.053847 O\n0.520137 0.398020 0.887287 O\n0.225637 0.285649 0.639189 O\n0.285592 0.790039 0.426239 O\n0.555896 0.357567 0.029335 O\n0.781663 0.020331 0.507384 O\n0.172512 0.844781 0.285819 O\n0.228305 0.507289 0.658959 O\n0.227116 0.222342 0.076109 O\n0.210813 0.971294 0.824483 O\n0.028274 0.654515 0.350325 O\n0.537234 0.636852 0.829048 O\n0.666900 0.843756 0.787656 O\n0.667840 0.783947 0.061273 O\n0.229022 0.635866 0.044926 O\n0.842940 0.216089 0.443757 O\n0.019326 0.384575 0.372819 O\n0.983730 0.005828 0.742869 O\n0.827488 0.155219 0.714181 O\n0.789187 0.028706 0.175517 O\n0.157060 0.783911 0.556243 O\n0.971726 0.345485 0.649675 O\n0.275490 0.607095 0.312766 O\n0.016270 0.994172 0.257131 O\n0.712807 0.290271 0.822786 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Rb",
"U",
"W",
"O"
],
"chemical_system": "O-Rb-U-W",
"density": 5.404792594529028,
"density_atomic": 0.05213530980202446,
"volume": 2531.8733215789644,
"volume_molar": 11.550982976543388,
"formula_full": "Rb24 U8 W16 O84",
"formula_reduced": "Rb6U2W4O21",
"formula_anonymous": "A2B4C6D21",
"energy": -1077.66884935,
"energy_per_atom": -8.164157949621213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.95284935,
"band_gap": 2.1665,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.463000Z",
"spacegroup": 2
}
]
}