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{
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{
"id": "mp-1180876",
"created_at": "2022-09-04T14:46:08.534585Z",
"structure_string": "Mn12 O16\n1.0\n11.499337 0.000000 0.000000\n0.000000 2.884427 0.000000\n0.000000 0.153205 14.950160\nMn O\n12 16\ndirect\n0.864588 0.901236 0.795159 Mn\n0.638847 0.907681 0.697849 Mn\n0.378817 0.463821 0.779003 Mn\n0.878817 0.536179 0.220997 Mn\n0.138847 0.092319 0.302151 Mn\n0.364588 0.098764 0.204841 Mn\n0.132668 0.477154 0.724959 Mn\n0.632668 0.522846 0.275041 Mn\n0.117440 0.032583 0.502426 Mn\n0.868198 0.007227 0.000114 Mn\n0.617440 0.967417 0.497574 Mn\n0.368198 0.992773 0.999886 Mn\n0.882569 0.507398 0.911906 O\n0.524461 0.022173 0.257058 O\n0.606075 0.457118 0.587430 O\n0.024461 0.977827 0.742942 O\n0.382569 0.492602 0.088094 O\n0.488445 0.962462 0.767538 O\n0.988445 0.037538 0.232462 O\n0.106075 0.542882 0.412570 O\n0.351480 0.495130 0.917682 O\n0.851480 0.504870 0.082318 O\n0.634506 0.474435 0.415856 O\n0.134506 0.525565 0.584144 O\n0.257032 0.974496 0.747548 O\n0.254872 0.601162 0.256242 O\n0.757032 0.025504 0.252452 O\n0.754872 0.398838 0.743758 O\n",
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"formula_full": "Mn12 O16",
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{
"id": "mp-752907",
"created_at": "2022-09-04T14:46:08.639041Z",
"structure_string": "V4 F20\n1.0\n9.964081 0.000000 0.000000\n0.000000 5.581272 0.000000\n0.000000 0.003507 7.341841\nV F\n4 20\ndirect\n0.390064 0.983676 0.577066 V\n0.780326 0.515771 0.113765 V\n0.280326 0.484229 0.886235 V\n0.890064 0.016324 0.422934 V\n0.263352 0.987561 0.409216 F\n0.469576 0.973826 0.792516 F\n0.768536 0.778288 0.299323 F\n0.489430 0.765219 0.474985 F\n0.980984 0.774831 0.508718 F\n0.788473 0.729659 0.941166 F\n0.289411 0.725745 0.036196 F\n0.273028 0.726943 0.682812 F\n0.952287 0.524940 0.172693 F\n0.604939 0.517111 0.143829 F\n0.104939 0.482889 0.856171 F\n0.452287 0.475060 0.827307 F\n0.773028 0.273057 0.317188 F\n0.789411 0.274255 0.963804 F\n0.288473 0.270341 0.058834 F\n0.480984 0.225169 0.491282 F\n0.989430 0.234781 0.525015 F\n0.268536 0.221712 0.700677 F\n0.969576 0.026174 0.207484 F\n0.763352 0.012439 0.590784 F\n",
"nsites": 24,
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"elements": [
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"density": 2.374043774544689,
"density_atomic": 0.05878084559677367,
"volume": 408.29626992159666,
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"formula_full": "V4 F20",
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"updated_at": "2021-11-28T01:37:28.816000Z",
"spacegroup": 4
},
{
"id": "mp-1176818",
"created_at": "2022-09-04T14:46:08.670626Z",
"structure_string": "Li2 Bi2 P8 O24\n1.0\n7.470706 0.000000 0.293266\n0.000000 9.004084 0.000000\n-1.186277 0.000000 8.303397\nLi Bi P O\n2 2 8 24\ndirect\n0.304156 0.233063 0.144024 Li\n0.695844 0.733063 0.855976 Li\n0.260990 0.011177 0.686242 Bi\n0.739010 0.511177 0.313758 Bi\n0.136792 0.631338 0.555741 P\n0.179663 0.568505 0.217864 P\n0.427565 0.403723 0.632598 P\n0.565849 0.274781 0.944681 P\n0.434151 0.774781 0.055319 P\n0.572435 0.903723 0.367402 P\n0.820337 0.068505 0.782136 P\n0.863208 0.131338 0.444259 P\n0.020966 0.068691 0.830886 O\n0.036593 0.045552 0.471678 O\n0.128787 0.779146 0.635637 O\n0.223449 0.652858 0.388391 O\n0.284800 0.534069 0.663112 O\n0.381331 0.846139 0.897097 O\n0.259575 0.687968 0.102772 O\n0.401717 0.176012 0.939026 O\n0.333050 0.259690 0.596586 O\n0.278520 0.424963 0.219866 O\n0.442185 0.961227 0.476800 O\n0.536515 0.403829 0.811088 O\n0.463485 0.903829 0.188912 O\n0.557815 0.461227 0.523200 O\n0.721480 0.924963 0.780134 O\n0.666950 0.759690 0.403414 O\n0.598283 0.676012 0.060974 O\n0.740425 0.187968 0.897228 O\n0.618669 0.346139 0.102903 O\n0.715200 0.034070 0.336888 O\n0.776551 0.152858 0.611609 O\n0.871213 0.279146 0.364363 O\n0.963407 0.545552 0.528322 O\n0.979033 0.568691 0.169114 O\n",
"nsites": 36,
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"elements": [
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"P",
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],
"chemical_system": "Bi-Li-O-P",
"density": 3.1444822504585557,
"density_atomic": 0.06409389579669117,
"volume": 561.6759529518018,
"volume_molar": 9.395810139396911,
"formula_full": "Li2 Bi2 P8 O24",
"formula_reduced": "LiBi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -264.02544375,
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{
"id": "mp-1100830",
"created_at": "2022-09-04T14:46:08.950117Z",
"structure_string": "Zr4 Pb8 O24\n1.0\n5.909095 0.000000 0.000000\n0.000000 8.782147 0.017883\n0.000000 0.029335 11.286769\nZr Pb O\n4 8 24\ndirect\n0.255052 0.742862 0.085883 Zr\n0.221573 0.252267 0.609287 Zr\n0.755052 0.257138 0.414117 Zr\n0.721573 0.747733 0.890713 Zr\n0.970072 0.886440 0.349065 Pb\n0.329930 0.514948 0.336423 Pb\n0.394258 0.408085 0.935821 Pb\n0.362754 0.060584 0.865174 Pb\n0.470072 0.113560 0.150935 Pb\n0.829930 0.485052 0.163577 Pb\n0.862754 0.939416 0.634826 Pb\n0.894258 0.591915 0.564179 Pb\n0.191129 0.187481 0.993135 O\n0.994528 0.108819 0.495829 O\n0.993099 0.808256 0.989548 O\n0.138525 0.765505 0.486520 O\n0.021989 0.357656 0.282926 O\n0.036473 0.684219 0.238787 O\n0.190669 0.449044 0.496983 O\n0.141634 0.047997 0.712685 O\n0.253381 0.938965 0.213912 O\n0.177538 0.512117 0.064805 O\n0.404630 0.282689 0.767375 O\n0.420767 0.629689 0.855507 O\n0.493099 0.191744 0.510452 O\n0.638525 0.234495 0.013480 O\n0.691129 0.812519 0.506865 O\n0.494528 0.891181 0.004170 O\n0.536473 0.315781 0.261213 O\n0.521989 0.642344 0.217074 O\n0.690669 0.550956 0.003017 O\n0.641634 0.952003 0.787315 O\n0.753381 0.061035 0.286088 O\n0.677538 0.487883 0.435195 O\n0.920767 0.370311 0.644493 O\n0.904630 0.717311 0.732625 O\n",
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"elements": [
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],
"chemical_system": "O-Pb-Zr",
"density": 6.8224856403556196,
"density_atomic": 0.061462962336630934,
"volume": 585.7185959054333,
"volume_molar": 9.797999528589107,
"formula_full": "Zr4 Pb8 O24",
"formula_reduced": "Zr(PbO3)2",
"formula_anonymous": "AB2C6",
"energy": -251.81668018,
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"spacegroup": 4
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{
"id": "mp-1226305",
"created_at": "2022-09-04T14:46:09.013514Z",
"structure_string": "Co2 Ni4 P4 O16\n1.0\n0.004429 4.759718 -0.002027\n0.018509 -0.002421 5.950308\n10.291875 0.009066 -0.162046\nCo Ni P O\n2 4 4 16\ndirect\n0.512312 0.238634 0.778813 Co\n0.013292 0.759265 0.720436 Co\n0.500207 0.499502 0.499157 Ni\n0.000891 0.500785 0.000677 Ni\n0.488482 0.758782 0.224392 Ni\n0.988780 0.241373 0.275306 Ni\n0.074544 0.255705 0.594777 P\n0.576016 0.744245 0.905883 P\n0.924269 0.745533 0.401866 P\n0.424578 0.254723 0.097617 P\n0.229059 0.467696 0.661184 O\n0.732187 0.532847 0.839747 O\n0.767116 0.532944 0.336945 O\n0.266785 0.466814 0.162964 O\n0.308652 0.258388 0.956468 O\n0.808033 0.742585 0.543043 O\n0.690980 0.741133 0.047218 O\n0.190694 0.258800 0.453437 O\n0.193764 0.057690 0.673427 O\n0.695625 0.942680 0.827631 O\n0.806916 0.943738 0.322932 O\n0.306415 0.056168 0.176426 O\n0.752077 0.271186 0.601336 O\n0.254139 0.728585 0.898584 O\n0.247056 0.729092 0.396408 O\n0.747129 0.271106 0.103324 O\n",
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"elements": [
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],
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"density": 4.172879039196026,
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"formula_full": "Co2 Ni4 P4 O16",
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"spacegroup": 4
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{
"id": "mp-1193587",
"created_at": "2022-09-04T14:46:09.323481Z",
"structure_string": "Te4 W2 N4 O16\n1.0\n7.511150 0.000000 0.000000\n0.000000 7.088495 0.000000\n0.000000 2.292792 8.955762\nTe W N O\n4 2 4 16\ndirect\n0.263318 0.546984 0.011613 Te\n0.763318 0.453016 0.988387 Te\n0.966402 0.576116 0.352198 Te\n0.466402 0.423884 0.647802 Te\n0.075241 0.355701 0.755483 W\n0.575241 0.644299 0.244517 W\n0.559560 0.055936 0.854026 N\n0.059560 0.944064 0.145974 N\n0.007118 0.945208 0.530040 N\n0.507118 0.054792 0.469960 N\n0.265572 0.229688 0.669047 O\n0.765572 0.770312 0.330953 O\n0.934964 0.158865 0.834516 O\n0.434964 0.841135 0.165484 O\n0.946601 0.452417 0.572726 O\n0.446601 0.547583 0.427274 O\n0.228609 0.314865 0.945665 O\n0.728609 0.685135 0.054335 O\n0.279389 0.586520 0.681461 O\n0.779389 0.413480 0.318539 O\n0.955619 0.554898 0.845570 O\n0.455619 0.445102 0.154430 O\n0.078772 0.484471 0.156128 O\n0.578772 0.515529 0.843872 O\n0.071333 0.053149 0.428336 O\n0.571333 0.946851 0.571664 O\n",
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"formula_full": "Te4 W2 N4 O16",
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{
"id": "mp-756011",
"created_at": "2022-09-04T14:46:09.584902Z",
"structure_string": "Fe10 O16 F4\n1.0\n4.660420 0.000000 0.000000\n0.000000 5.548881 0.000000\n0.000000 2.638439 12.663575\nFe O F\n10 16 4\ndirect\n0.002356 0.159585 0.402478 Fe\n0.972802 0.755103 0.993766 Fe\n0.977068 0.965044 0.196004 Fe\n0.014116 0.561774 0.795552 Fe\n0.027823 0.358495 0.598410 Fe\n0.472802 0.244897 0.006234 Fe\n0.502356 0.840415 0.597522 Fe\n0.514116 0.438226 0.204448 Fe\n0.477068 0.034956 0.803996 Fe\n0.527823 0.641505 0.401590 Fe\n0.297041 0.198749 0.145146 O\n0.319311 0.597737 0.530761 O\n0.310412 0.795152 0.732867 O\n0.319089 0.397827 0.340788 O\n0.292032 0.994996 0.941763 O\n0.183294 0.496670 0.935976 O\n0.196583 0.295116 0.737669 O\n0.199418 0.093860 0.542030 O\n0.792032 0.005004 0.058237 O\n0.819089 0.602173 0.659212 O\n0.810412 0.204848 0.267133 O\n0.819311 0.402263 0.469239 O\n0.797041 0.801251 0.854854 O\n0.696583 0.704884 0.262331 O\n0.699418 0.906140 0.457970 O\n0.683294 0.503330 0.064024 O\n0.198601 0.891812 0.338496 F\n0.190056 0.695275 0.140082 F\n0.690056 0.304725 0.859918 F\n0.698601 0.108188 0.661504 F\n",
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"volume": 327.4815183483175,
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"formula_full": "Fe10 O16 F4",
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{
"id": "mp-1200170",
"created_at": "2022-09-04T14:46:09.678833Z",
"structure_string": "Ba10 Cr6 O26\n1.0\n8.020392 0.000000 0.000000\n0.000000 10.547069 0.000000\n0.000000 5.235510 9.173216\nBa Cr O\n10 6 26\ndirect\n0.498454 0.327455 0.326624 Ba\n0.998454 0.672545 0.673376 Ba\n0.999990 0.327184 0.326748 Ba\n0.499990 0.672816 0.673252 Ba\n0.250176 0.217391 0.769449 Ba\n0.250307 0.762562 0.008682 Ba\n0.250528 0.022359 0.223731 Ba\n0.750176 0.782609 0.230551 Ba\n0.750307 0.237438 0.991318 Ba\n0.750528 0.977641 0.776269 Ba\n0.249434 0.407390 0.963479 Cr\n0.249328 0.967314 0.624881 Cr\n0.249126 0.628457 0.406757 Cr\n0.749434 0.592610 0.036521 Cr\n0.749328 0.032686 0.375119 Cr\n0.749126 0.371543 0.593243 Cr\n0.249199 0.324994 0.153280 O\n0.249408 0.156333 0.519938 O\n0.249394 0.519793 0.333006 O\n0.749199 0.675006 0.846720 O\n0.749408 0.843667 0.480062 O\n0.749394 0.480207 0.666994 O\n0.249305 0.596058 0.870349 O\n0.248955 0.869699 0.532832 O\n0.248901 0.530935 0.588975 O\n0.749305 0.403942 0.129651 O\n0.748955 0.130301 0.467168 O\n0.748901 0.469065 0.411025 O\n0.425285 0.357892 0.904975 O\n0.424681 0.908533 0.733983 O\n0.417589 0.734340 0.354799 O\n0.925285 0.642108 0.095025 O\n0.924681 0.091467 0.266017 O\n0.917589 0.265660 0.645201 O\n0.573434 0.643970 0.093731 O\n0.573982 0.090546 0.265305 O\n0.580398 0.265266 0.646356 O\n0.073434 0.356030 0.906269 O\n0.073982 0.909454 0.734695 O\n0.080398 0.734734 0.353644 O\n0.281126 0.998241 0.004109 O\n0.781126 0.001759 0.995891 O\n",
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"formula_full": "Ba10 Cr6 O26",
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{
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"structure_string": "Li10 Co14 O32\n1.0\n8.152918 0.000000 0.000000\n0.000000 8.075531 0.000000\n0.000000 0.051569 8.137920\nLi Co O\n10 14 32\ndirect\n0.503211 0.249661 0.500054 Li\n0.623357 0.127657 0.132203 Li\n0.251362 0.000486 0.254548 Li\n0.751362 0.999514 0.745452 Li\n0.123357 0.872343 0.867797 Li\n0.003211 0.750339 0.499946 Li\n0.374507 0.623121 0.379473 Li\n0.748044 0.496884 0.256536 Li\n0.248044 0.503116 0.743464 Li\n0.874507 0.376879 0.620527 Li\n0.879884 0.122487 0.378835 Co\n0.126332 0.128279 0.618537 Co\n0.378873 0.130880 0.875711 Co\n0.878873 0.869120 0.124289 Co\n0.626332 0.871721 0.381463 Co\n0.379884 0.877513 0.621165 Co\n0.498632 0.758082 0.002698 Co\n0.118359 0.625871 0.119540 Co\n0.871590 0.623569 0.878730 Co\n0.626757 0.627955 0.631226 Co\n0.126757 0.372045 0.368774 Co\n0.371590 0.376431 0.121270 Co\n0.618359 0.374129 0.880460 Co\n0.998632 0.241918 0.997302 Co\n0.369501 0.145665 0.096579 O\n0.602109 0.149102 0.867902 O\n0.116287 0.137580 0.387345 O\n0.901763 0.116642 0.601065 O\n0.138022 0.130459 0.856847 O\n0.361428 0.112142 0.643047 O\n0.880347 0.107794 0.135916 O\n0.649411 0.104082 0.378119 O\n0.149411 0.895918 0.621881 O\n0.380347 0.892206 0.864084 O\n0.861428 0.887858 0.356953 O\n0.638022 0.869541 0.143153 O\n0.401763 0.883358 0.398935 O\n0.616287 0.862420 0.612655 O\n0.102109 0.850898 0.132098 O\n0.869501 0.854335 0.903421 O\n0.630328 0.645560 0.401392 O\n0.396153 0.654145 0.629411 O\n0.887128 0.635032 0.113104 O\n0.100555 0.621246 0.896741 O\n0.855327 0.632635 0.656650 O\n0.633553 0.613611 0.870754 O\n0.121073 0.595520 0.351101 O\n0.355412 0.610587 0.115620 O\n0.855412 0.389413 0.884380 O\n0.621073 0.404480 0.648899 O\n0.133553 0.386389 0.129246 O\n0.355327 0.367365 0.343350 O\n0.600555 0.378754 0.103259 O\n0.387128 0.364968 0.886896 O\n0.896153 0.345855 0.370589 O\n0.130328 0.354440 0.598608 O\n",
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"elements": [
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],
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"density": 4.358906198389561,
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"volume": 535.7936708671251,
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"formula_full": "Li10 Co14 O32",
"formula_reduced": "Li5Co7O16",
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"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -315.0973646,
"band_gap": 0.5879000000000001,
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"updated_at": "2021-11-28T01:37:18.890000Z",
"spacegroup": 4
},
{
"id": "mp-1218544",
"created_at": "2022-09-04T14:46:10.242656Z",
"structure_string": "Sr2 Ca2 Mn2 Ru2 O12\n1.0\n5.692368 0.000000 0.000000\n0.000000 5.643239 0.000000\n0.000000 0.081836 7.647689\nSr Ca Mn Ru O\n2 2 2 2 12\ndirect\n0.966586 0.254093 0.500136 Sr\n0.466586 0.745907 0.499864 Sr\n0.044844 0.244963 0.999363 Ca\n0.544844 0.755037 0.000637 Ca\n0.001574 0.748408 0.753570 Mn\n0.501574 0.251592 0.246430 Mn\n0.000958 0.748839 0.244430 Ru\n0.500958 0.251161 0.755570 Ru\n0.471078 0.337929 0.005328 O\n0.971078 0.662071 0.994672 O\n0.511891 0.181910 0.497265 O\n0.011891 0.818090 0.502735 O\n0.780448 0.047396 0.796565 O\n0.280448 0.952604 0.203435 O\n0.205022 0.472775 0.279294 O\n0.705022 0.527225 0.720706 O\n0.219439 0.452233 0.719725 O\n0.719439 0.547767 0.280275 O\n0.798162 0.030999 0.204026 O\n0.298162 0.969001 0.795974 O\n",
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"elements": [
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"density": 5.132995173109283,
"density_atomic": 0.08141011434242162,
"volume": 245.66972005317882,
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"formula_full": "Sr2 Ca2 Mn2 Ru2 O12",
"formula_reduced": "SrCaMnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -150.75174464,
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{
"id": "mp-1193369",
"created_at": "2022-09-04T14:46:10.785118Z",
"structure_string": "Ti2 Pb4 Se4 Cl2 O14 F2\n1.0\n0.000000 -5.456952 0.000000\n-7.893144 0.000000 3.091013\n0.041979 0.000000 -10.950525\nTi Pb Se Cl O F\n2 4 4 2 14 2\ndirect\n0.020816 0.650872 0.042803 Ti\n0.520816 0.349128 0.957197 Ti\n0.563234 0.832835 0.810000 Pb\n0.063234 0.167165 0.190000 Pb\n0.519545 0.291910 0.503719 Pb\n0.019545 0.708090 0.496281 Pb\n0.023267 0.126284 0.809041 Se\n0.523267 0.873716 0.190959 Se\n0.015098 0.508936 0.721592 Se\n0.515098 0.491064 0.278408 Se\n0.498609 0.874686 0.549688 Cl\n0.998609 0.125314 0.450312 Cl\n0.796818 0.167662 0.931243 O\n0.296818 0.832338 0.068757 O\n0.289287 0.121725 0.895685 O\n0.789287 0.878275 0.104315 O\n0.969073 0.912318 0.733249 O\n0.469073 0.087682 0.266751 O\n0.788923 0.559376 0.629839 O\n0.288923 0.440624 0.370161 O\n0.266835 0.579321 0.662543 O\n0.766835 0.420679 0.337457 O\n0.953175 0.676266 0.870873 O\n0.453175 0.323734 0.129127 O\n0.224292 0.473172 0.968083 O\n0.724292 0.526828 0.031917 O\n0.068179 0.678431 0.222443 F\n0.568179 0.321569 0.777557 F\n",
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"density": 5.547142021013283,
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"formula_full": "Ti2 Pb4 Se4 Cl2 O14 F2",
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{
"id": "mp-629088",
"created_at": "2022-09-04T14:46:11.564209Z",
"structure_string": "Eu4 Ge2 Se8\n1.0\n7.131063 0.000000 0.000000\n0.000000 6.977368 0.000000\n0.000000 2.550492 7.950231\nEu Ge Se\n4 2 8\ndirect\n0.277633 0.226093 0.444330 Eu\n0.294418 0.251205 0.937018 Eu\n0.777633 0.773907 0.555670 Eu\n0.794418 0.748795 0.062982 Eu\n0.751826 0.233445 0.694510 Ge\n0.251826 0.766555 0.305490 Ge\n0.523510 0.980804 0.250213 Se\n0.716837 0.428133 0.885646 Se\n0.023510 0.019196 0.749787 Se\n0.702220 0.420150 0.405118 Se\n0.510452 0.983294 0.762030 Se\n0.216837 0.571867 0.114354 Se\n0.202220 0.579850 0.594882 Se\n0.010452 0.016706 0.237970 Se\n",
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],
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"density": 5.813203416935065,
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"volume": 395.5720973660935,
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"formula_full": "Eu4 Ge2 Se8",
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]
}