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{
"id": "mp-1076540",
"created_at": "2022-09-04T14:39:10.497379Z",
"structure_string": "K12 Na20 V4 Mo28 O80\n1.0\n0.010670 0.049284 11.434380\n11.731429 -0.014608 0.011101\n-5.890868 15.113489 -5.654259\nK Na V Mo O\n12 20 4 28 80\ndirect\n0.305193 0.065747 0.109623 K\n0.305384 0.563807 0.110588 K\n0.802882 0.064930 0.109650 K\n0.802536 0.564885 0.109577 K\n0.200921 0.933677 0.395220 K\n0.191219 0.922910 0.879031 K\n0.688624 0.427930 0.879257 K\n0.055683 0.295690 0.110782 K\n0.051671 0.793231 0.108136 K\n0.555680 0.294463 0.110043 K\n0.554741 0.795173 0.108540 K\n0.942729 0.702353 0.879691 K\n0.297464 0.071850 0.607979 Na\n0.308023 0.569364 0.609914 Na\n0.802107 0.067671 0.604113 Na\n0.809044 0.567685 0.603537 Na\n0.199845 0.437213 0.405214 Na\n0.198961 0.430593 0.888402 Na\n0.698286 0.436374 0.403692 Na\n0.699476 0.935243 0.402537 Na\n0.697521 0.929606 0.892567 Na\n0.057674 0.289682 0.607885 Na\n0.057167 0.784258 0.605696 Na\n0.553083 0.289430 0.604461 Na\n0.550253 0.783071 0.603788 Na\n0.448861 0.217756 0.404164 Na\n0.441925 0.211100 0.890954 Na\n0.447891 0.717732 0.403757 Na\n0.449074 0.708145 0.888568 Na\n0.949874 0.218009 0.404067 Na\n0.945513 0.212126 0.892734 Na\n0.949362 0.716705 0.403574 Na\n0.105878 0.579553 0.742531 V\n0.595992 0.588590 0.744182 V\n0.350935 0.411914 0.747638 V\n0.348542 0.909391 0.744030 V\n0.003628 0.998005 0.994131 Mo\n0.011530 0.001514 0.503277 Mo\n0.003002 0.494733 0.993246 Mo\n0.013222 0.500654 0.503352 Mo\n0.499920 0.994694 0.989616 Mo\n0.512937 0.002684 0.503709 Mo\n0.500581 0.495632 0.992148 Mo\n0.512682 0.501465 0.504369 Mo\n0.253299 0.248007 0.993283 Mo\n0.262458 0.254740 0.505690 Mo\n0.252076 0.743822 0.991661 Mo\n0.262983 0.751649 0.505153 Mo\n0.752283 0.245037 0.991853 Mo\n0.762722 0.249808 0.500935 Mo\n0.750952 0.746900 0.992271 Mo\n0.762925 0.751213 0.502461 Mo\n0.097246 0.103711 0.258147 Mo\n0.095055 0.089165 0.745872 Mo\n0.097022 0.591841 0.257500 Mo\n0.599606 0.100638 0.257811 Mo\n0.588720 0.083269 0.743818 Mo\n0.598066 0.598035 0.258405 Mo\n0.350021 0.410750 0.260486 Mo\n0.353076 0.910475 0.253859 Mo\n0.847909 0.409967 0.259529 Mo\n0.850012 0.407253 0.741286 Mo\n0.845988 0.911477 0.258869 Mo\n0.837247 0.910088 0.743696 Mo\n0.126813 0.124805 0.489378 O\n0.120831 0.119582 0.981740 O\n0.128553 0.618552 0.487851 O\n0.123358 0.612158 0.981409 O\n0.626536 0.117664 0.482208 O\n0.618353 0.110839 0.973923 O\n0.628181 0.620089 0.486934 O\n0.618524 0.619000 0.981907 O\n0.132361 0.376150 0.003211 O\n0.147021 0.387176 0.521917 O\n0.133263 0.876319 0.006273 O\n0.144238 0.883084 0.521183 O\n0.629222 0.372852 0.001725 O\n0.647647 0.386346 0.522674 O\n0.628527 0.874661 0.998167 O\n0.646563 0.886395 0.521735 O\n0.382037 0.122858 0.491918 O\n0.372900 0.117285 0.980719 O\n0.379448 0.617682 0.489152 O\n0.369253 0.612172 0.976366 O\n0.875318 0.113246 0.480950 O\n0.871052 0.114889 0.979506 O\n0.877272 0.615848 0.483939 O\n0.871037 0.615355 0.983107 O\n0.382133 0.378112 0.003405 O\n0.396392 0.387208 0.522112 O\n0.381449 0.873354 0.000555 O\n0.399287 0.888380 0.525947 O\n0.883955 0.376443 0.005210 O\n0.895865 0.384234 0.519514 O\n0.878591 0.878965 0.002180 O\n0.896151 0.886762 0.522632 O\n0.073615 0.090515 0.138433 O\n0.088096 0.113318 0.639832 O\n0.076599 0.588073 0.141342 O\n0.090294 0.604631 0.643081 O\n0.576263 0.085002 0.137785 O\n0.590452 0.113982 0.642320 O\n0.574689 0.586746 0.139411 O\n0.577522 0.610661 0.643787 O\n0.459480 0.389284 0.364970 O\n0.431475 0.397044 0.851395 O\n0.450767 0.890470 0.362787 O\n0.428237 0.896499 0.848619 O\n0.959108 0.388662 0.363439 O\n0.939344 0.392385 0.852473 O\n0.950857 0.887093 0.362976 O\n0.942415 0.904206 0.854238 O\n0.328344 0.304581 0.141153 O\n0.333284 0.291974 0.645632 O\n0.332383 0.797648 0.137598 O\n0.337490 0.787599 0.644037 O\n0.825300 0.302173 0.140615 O\n0.840086 0.272297 0.637411 O\n0.824067 0.804953 0.139495 O\n0.839435 0.779105 0.641351 O\n0.207243 0.224129 0.365506 O\n0.195982 0.212853 0.854348 O\n0.212450 0.708054 0.365121 O\n0.182049 0.690821 0.850144 O\n0.709057 0.226415 0.361822 O\n0.698537 0.199720 0.852664 O\n0.707332 0.724664 0.362868 O\n0.680549 0.700942 0.850321 O\n0.440171 0.070353 0.269421 O\n0.419189 0.057272 0.746781 O\n0.438297 0.567147 0.269947 O\n0.436284 0.550426 0.747822 O\n0.939638 0.066363 0.269428 O\n0.924798 0.061340 0.747005 O\n0.936217 0.566042 0.268628 O\n0.939806 0.543879 0.732519 O\n0.188374 0.447598 0.270353 O\n0.186525 0.440194 0.744650 O\n0.190118 0.956523 0.253244 O\n0.183153 0.939487 0.733969 O\n0.687212 0.452177 0.269720 O\n0.678987 0.448011 0.733497 O\n0.685024 0.952658 0.268069 O\n0.666096 0.930481 0.745964 O\n",
"nsites": 144,
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"elements": [
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"density_atomic": 0.07094893116957583,
"volume": 2029.6288841310943,
"volume_molar": 8.487993632499432,
"formula_full": "K12 Na20 V4 Mo28 O80",
"formula_reduced": "K3Na5VMo7O20",
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"energy": -1052.95490534,
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"updated_at": "2021-11-28T01:34:39.930000Z",
"spacegroup": 1
},
{
"id": "mp-1642011",
"created_at": "2022-09-04T14:39:09.460267Z",
"structure_string": "Co8 O12 F4\n1.0\n-0.000603 0.003499 -6.006136\n4.642165 4.640178 -0.002631\n4.296190 -4.292780 -3.000118\nCo O F\n8 12 4\ndirect\n0.750269 0.500141 0.999284 Co\n0.499726 0.999852 0.500725 Co\n0.998669 0.965554 0.000273 Co\n0.500917 0.034823 0.000285 Co\n0.749082 0.465167 0.499722 Co\n0.251329 0.534430 0.499735 Co\n0.000364 0.999761 0.499491 Co\n0.249635 0.500240 0.000512 Co\n0.152310 0.999638 0.193290 O\n0.647204 0.999879 0.206316 O\n0.097736 0.500371 0.306711 O\n0.602763 0.500141 0.293682 O\n0.501522 0.320908 0.997755 O\n0.748498 0.179098 0.502201 O\n0.000206 0.679406 0.998603 O\n0.249791 0.820589 0.501407 O\n0.351942 0.000395 0.794845 O\n0.848202 0.999997 0.805703 O\n0.401752 0.500011 0.694305 O\n0.898087 0.499613 0.705159 O\n0.996637 0.283966 0.001662 F\n0.253368 0.216032 0.498359 F\n0.502109 0.716401 0.001080 F\n0.747884 0.783586 0.498894 F\n",
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"elements": [
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"density": 5.127334989845645,
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"volume": 239.4789673662039,
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"formula_full": "Co8 O12 F4",
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"spacegroup": 15
},
{
"id": "mp-757520",
"created_at": "2022-09-04T14:39:08.686870Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n4.846832 0.000000 0.000000\n0.000000 7.585513 0.000000\n0.000000 0.848297 17.428712\nLi Co P O\n8 8 8 32\ndirect\n0.798006 0.125760 0.774766 Li\n0.701994 0.125760 0.274766 Li\n0.215271 0.352236 0.510521 Li\n0.284729 0.352236 0.010521 Li\n0.715271 0.647764 0.989479 Li\n0.784729 0.647764 0.489479 Li\n0.298006 0.874240 0.725234 Li\n0.201994 0.874240 0.225234 Li\n0.724897 0.026484 0.597317 Co\n0.775103 0.026484 0.097317 Co\n0.375053 0.507403 0.823536 Co\n0.124947 0.507403 0.323536 Co\n0.875053 0.492597 0.676464 Co\n0.624947 0.492597 0.176464 Co\n0.224897 0.973516 0.902683 Co\n0.275103 0.973516 0.402683 Co\n0.373553 0.255727 0.675125 P\n0.126447 0.255727 0.175125 P\n0.691936 0.228478 0.930687 P\n0.808064 0.228478 0.430687 P\n0.191936 0.771522 0.569313 P\n0.308064 0.771522 0.069313 P\n0.873553 0.744273 0.824875 P\n0.626447 0.744273 0.324875 P\n0.514691 0.078117 0.701056 O\n0.985309 0.078117 0.201056 O\n0.593102 0.172128 0.012598 O\n0.555441 0.116858 0.868773 O\n0.455927 0.285290 0.590966 O\n0.060217 0.254748 0.692586 O\n0.906898 0.172128 0.512598 O\n0.944559 0.116858 0.368774 O\n0.044073 0.285290 0.090966 O\n0.439783 0.254748 0.192586 O\n0.009461 0.216489 0.921684 O\n0.490539 0.216489 0.421684 O\n0.507496 0.408712 0.722400 O\n0.992504 0.408712 0.222400 O\n0.574105 0.422806 0.917832 O\n0.925895 0.422806 0.417832 O\n0.074105 0.577194 0.582168 O\n0.425895 0.577194 0.082168 O\n0.007496 0.591288 0.777600 O\n0.492504 0.591288 0.277600 O\n0.509461 0.783511 0.578316 O\n0.990539 0.783511 0.078316 O\n0.560217 0.745252 0.807414 O\n0.955927 0.714710 0.909034 O\n0.055441 0.883142 0.631227 O\n0.093102 0.827872 0.487402 O\n0.939783 0.745252 0.307414 O\n0.544073 0.714710 0.409034 O\n0.444559 0.883142 0.131227 O\n0.406898 0.827872 0.987402 O\n0.014691 0.921883 0.798944 O\n0.485309 0.921883 0.298944 O\n",
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],
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"formula_full": "Li8 Co8 P8 O32",
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"spacegroup": 14
},
{
"id": "mp-1224592",
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"structure_string": "Gd1 Zn1 Ge1\n1.0\n0.000000 0.000000 -4.152001\n-4.246262 -0.001267 0.000000\n-2.122033 3.675864 0.000000\nGd Zn Ge\n1 1 1\ndirect\n0.000000 0.000015 0.000011 Gd\n0.500000 0.333374 0.333364 Zn\n0.500000 0.666511 0.666725 Ge\n",
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"formula_full": "Gd1 Zn1 Ge1",
"formula_reduced": "GdZnGe",
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"updated_at": "2021-11-28T01:34:28.791000Z",
"spacegroup": 187
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{
"id": "mp-1351744",
"created_at": "2022-09-04T14:39:10.530719Z",
"structure_string": "Ca4 Cr8 Cu8 O32\n1.0\n8.677536 0.000000 0.000000\n0.000000 6.648789 0.000000\n0.000000 0.651324 12.323233\nCa Cr Cu O\n4 8 8 32\ndirect\n0.167486 0.128161 0.043485 Ca\n0.832514 0.871839 0.956515 Ca\n0.667486 0.871839 0.456515 Ca\n0.332514 0.128161 0.543485 Ca\n0.461987 0.099619 0.845370 Cr\n0.038013 0.099619 0.345370 Cr\n0.084927 0.606087 0.136364 Cr\n0.961987 0.900381 0.654630 Cr\n0.915073 0.393913 0.863636 Cr\n0.584927 0.393913 0.363636 Cr\n0.415073 0.606087 0.636364 Cr\n0.538013 0.900381 0.154630 Cr\n0.184886 0.761333 0.857116 Cu\n0.049497 0.392032 0.628693 Cu\n0.950503 0.607968 0.371307 Cu\n0.815114 0.238667 0.142884 Cu\n0.315114 0.761333 0.357116 Cu\n0.450503 0.392032 0.128693 Cu\n0.684886 0.238667 0.642884 Cu\n0.549497 0.607968 0.871307 Cu\n0.219806 0.023982 0.381419 O\n0.000944 0.680120 0.599639 O\n0.580634 0.199214 0.461302 O\n0.080634 0.800786 0.038698 O\n0.280194 0.023982 0.881419 O\n0.780194 0.976018 0.618581 O\n0.085806 0.088277 0.613155 O\n0.908804 0.503390 0.135272 O\n0.591196 0.503390 0.635272 O\n0.875761 0.320306 0.736636 O\n0.375761 0.679694 0.763364 O\n0.091196 0.496610 0.864728 O\n0.914194 0.911723 0.386845 O\n0.523159 0.870978 0.290811 O\n0.276342 0.441419 0.601333 O\n0.223658 0.441419 0.101333 O\n0.023159 0.129022 0.209189 O\n0.408804 0.496610 0.364728 O\n0.476841 0.129022 0.709189 O\n0.419366 0.800786 0.538698 O\n0.499056 0.680120 0.099639 O\n0.124239 0.679694 0.263364 O\n0.719806 0.976018 0.118581 O\n0.414194 0.088277 0.113155 O\n0.919366 0.199214 0.961302 O\n0.776342 0.558581 0.898667 O\n0.999056 0.319880 0.400361 O\n0.500944 0.319880 0.900361 O\n0.585806 0.911723 0.886845 O\n0.723658 0.558581 0.398667 O\n0.624239 0.320306 0.236636 O\n0.976841 0.870978 0.790811 O\n",
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"volume": 710.9902330134846,
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"formula_full": "Ca4 Cr8 Cu8 O32",
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{
"id": "mp-759990",
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"structure_string": "Li8 Mn8 F32\n1.0\n-6.014279 0.000000 0.000000\n2.993028 9.729325 0.000000\n3.006848 -0.001027 -9.732461\nLi Mn F\n8 8 32\ndirect\n0.877247 0.749175 0.001394 Li\n0.873073 0.249908 0.501894 Li\n0.371303 0.999906 0.248452 Li\n0.121674 0.503080 0.250071 Li\n0.874606 0.495602 0.748419 Li\n0.627243 0.002823 0.749738 Li\n0.133086 0.753659 0.496057 Li\n0.121796 0.250517 0.996596 Li\n0.636950 0.255199 0.999277 Mn\n0.365102 0.501243 0.746164 Mn\n0.881397 0.000983 0.246644 Mn\n0.623423 0.754591 0.501113 Mn\n0.379504 0.244784 0.500057 Mn\n0.116663 0.998988 0.755495 Mn\n0.635593 0.499708 0.255268 Mn\n0.363260 0.744920 0.000214 Mn\n0.493229 0.342463 0.097333 F\n0.861868 0.600427 0.165439 F\n0.867334 0.411239 0.352826 F\n0.651428 0.100077 0.160322 F\n0.900515 0.099034 0.665057 F\n0.956066 0.353254 0.087178 F\n0.049645 0.159308 0.402206 F\n0.239542 0.344227 0.588265 F\n0.308795 0.154983 0.913398 F\n0.491947 0.852598 0.590764 F\n0.233842 0.835059 0.098683 F\n0.306179 0.665730 0.400886 F\n0.103050 0.090515 0.149273 F\n0.607696 0.414961 0.845525 F\n0.344583 0.086644 0.655677 F\n0.606513 0.598601 0.658873 F\n0.394561 0.402032 0.342609 F\n0.654420 0.914434 0.347145 F\n0.394294 0.587276 0.156742 F\n0.894801 0.910532 0.853100 F\n0.695814 0.334298 0.600142 F\n0.762794 0.165245 0.898541 F\n0.512353 0.147522 0.410719 F\n0.689342 0.845263 0.089403 F\n0.763347 0.654872 0.413492 F\n0.953105 0.840699 0.598683 F\n0.045941 0.647343 0.909313 F\n0.098819 0.901206 0.336370 F\n0.349751 0.902388 0.843143 F\n0.133206 0.588449 0.647523 F\n0.140645 0.401205 0.837317 F\n0.512253 0.658857 0.903968 F\n",
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