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{
"id": "mp-765496",
"created_at": "2022-09-04T14:45:26.593741Z",
"structure_string": "Li2 V6 F20\n1.0\n6.037957 0.000000 0.000000\n0.000000 3.986790 0.000000\n0.000000 0.199009 15.569620\nLi V F\n2 6 20\ndirect\n0.492092 0.092353 0.393370 Li\n0.507908 0.092353 0.893370 Li\n0.057064 0.010117 0.003752 V\n0.036291 0.005245 0.286525 V\n0.502944 0.020386 0.138254 V\n0.942936 0.010117 0.503752 V\n0.963709 0.005245 0.786525 V\n0.497056 0.020386 0.638254 V\n0.771102 0.005386 0.061878 F\n0.767579 0.026978 0.218903 F\n0.797836 0.986189 0.379886 F\n0.228898 0.005386 0.561878 F\n0.184022 0.025358 0.403603 F\n0.364576 0.028243 0.261119 F\n0.232421 0.026978 0.718903 F\n0.202164 0.986189 0.879886 F\n0.815978 0.025358 0.903603 F\n0.635424 0.028243 0.761119 F\n0.393963 0.076152 0.012114 F\n0.606037 0.076152 0.512114 F\n0.502335 0.520075 0.139625 F\n0.042745 0.509322 0.285325 F\n0.946407 0.511421 0.496367 F\n0.497665 0.520075 0.639625 F\n0.957255 0.509322 0.785325 F\n0.053593 0.511421 0.996367 F\n0.158072 0.970942 0.129847 F\n0.841928 0.970942 0.629847 F\n",
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{
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"structure_string": "Ba2 Re6 S8 O14\n1.0\n8.670911 0.000000 0.000000\n1.551320 8.613015 0.000000\n1.209974 3.147881 8.463582\nBa Re S O\n2 6 8 14\ndirect\n0.090515 0.647312 0.209687 Ba\n0.909485 0.352688 0.790313 Ba\n0.317668 0.239017 0.527318 Re\n0.682332 0.760983 0.472682 Re\n0.727225 0.130430 0.518185 Re\n0.272775 0.869570 0.481815 Re\n0.518763 0.137947 0.207982 Re\n0.481237 0.862053 0.792018 Re\n0.538470 0.320376 0.345498 S\n0.461530 0.679624 0.654502 S\n0.516739 0.146939 0.709821 S\n0.483261 0.853061 0.290179 S\n0.745867 0.844184 0.676296 S\n0.254133 0.155816 0.323704 S\n0.768184 0.018326 0.310550 S\n0.231816 0.981674 0.689450 S\n0.179002 0.405011 0.544013 O\n0.820998 0.594989 0.455987 O\n0.882201 0.218769 0.542150 O\n0.117799 0.781231 0.457850 O\n0.540773 0.226065 0.007398 O\n0.459227 0.773935 0.992602 O\n0.247813 0.543739 0.983879 O\n0.752187 0.456261 0.016121 O\n0.072118 0.962503 0.021216 O\n0.927882 0.037497 0.978784 O\n0.840555 0.508196 0.097708 O\n0.159445 0.491804 0.902292 O\n0.871150 0.668053 0.023337 O\n0.128850 0.331947 0.976663 O\n",
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"elements": [
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"density": 4.918983370208901,
"density_atomic": 0.04746211817619337,
"volume": 632.0830412294529,
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"formula_full": "Ba2 Re6 S8 O14",
"formula_reduced": "BaRe3S4O7",
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"energy": -205.68794625,
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{
"id": "mp-1223012",
"created_at": "2022-09-04T14:45:26.633378Z",
"structure_string": "La1 Ni2 Ge1 P1\n1.0\n-2.048742 2.048742 4.943578\n2.048742 -2.048742 4.943578\n2.048742 2.048742 -4.943578\nLa Ni Ge P\n1 2 1 1\ndirect\n0.003079 0.003079 0.000000 La\n0.744603 0.244603 0.500000 Ni\n0.244603 0.744603 0.500000 Ni\n0.371614 0.371614 0.000000 Ge\n0.636102 0.636102 0.000000 P\n",
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{
"id": "mp-779648",
"created_at": "2022-09-04T14:45:26.670576Z",
"structure_string": "Ti34 N12 O48\n1.0\n7.500976 0.000000 0.000000\n2.923727 10.333464 0.000000\n2.535760 3.523588 14.359132\nTi N O\n34 12 48\ndirect\n0.384667 0.925666 0.582084 Ti\n0.215840 0.250140 0.556146 Ti\n0.055101 0.930319 0.412472 Ti\n0.174061 0.569104 0.472789 Ti\n0.490561 0.442909 0.357571 Ti\n0.615333 0.074334 0.417916 Ti\n0.825939 0.430896 0.527211 Ti\n0.784160 0.749860 0.443854 Ti\n0.552938 0.249482 0.223607 Ti\n0.502066 0.577449 0.144476 Ti\n0.389223 0.922528 0.085649 Ti\n0.828812 0.577750 0.305960 Ti\n0.885250 0.250519 0.389331 Ti\n0.164280 0.426028 0.192726 Ti\n0.112971 0.749606 0.108826 Ti\n0.712321 0.922112 0.249208 Ti\n0.286299 0.057530 0.254243 Ti\n0.172967 0.570895 0.973525 Ti\n0.447062 0.750518 0.776393 Ti\n0.222475 0.248777 0.057836 Ti\n0.051830 0.929570 0.913940 Ti\n0.497934 0.422551 0.855524 Ti\n0.610777 0.077472 0.914351 Ti\n0.827033 0.429105 0.026475 Ti\n0.777525 0.751223 0.942164 Ti\n0.509439 0.557091 0.642429 Ti\n0.948170 0.070430 0.086060 Ti\n0.887029 0.250394 0.891174 Ti\n0.171188 0.422250 0.694040 Ti\n0.114750 0.749481 0.610669 Ti\n0.287679 0.077888 0.750792 Ti\n0.713701 0.942470 0.745757 Ti\n0.835720 0.573972 0.807274 Ti\n0.944899 0.069681 0.587528 Ti\n0.019720 0.749626 0.491140 N\n0.647905 0.250538 0.342318 N\n0.350304 0.749865 0.146360 N\n0.980280 0.250374 0.508860 N\n0.706760 0.750388 0.324700 N\n0.315617 0.249269 0.176114 N\n0.020660 0.750216 0.989131 N\n0.649696 0.250135 0.853640 N\n0.979340 0.249784 0.010869 N\n0.352095 0.749462 0.657682 N\n0.684383 0.750731 0.823886 N\n0.293240 0.249612 0.675300 N\n0.587768 0.881970 0.496275 O\n0.289495 0.562813 0.584241 O\n0.169229 0.931942 0.521047 O\n0.506024 0.949787 0.180353 O\n0.325934 0.377482 0.461223 O\n0.341343 0.609133 0.376529 O\n0.246672 0.890666 0.329217 O\n0.639665 0.550657 0.246667 O\n0.412232 0.118030 0.503725 O\n0.957204 0.565886 0.416755 O\n0.674066 0.622518 0.538777 O\n0.657077 0.379548 0.125483 O\n0.590941 0.879542 0.997626 O\n0.831208 0.937152 0.356298 O\n0.376530 0.437315 0.249604 O\n0.500856 0.062918 0.312145 O\n0.830771 0.068058 0.478953 O\n0.995507 0.380282 0.294522 O\n0.919838 0.881960 0.161896 O\n0.288275 0.562656 0.083793 O\n0.710505 0.437187 0.415759 O\n0.076558 0.122245 0.337256 O\n0.164525 0.936437 0.021555 O\n0.007866 0.618788 0.205538 O\n0.623470 0.562685 0.750396 O\n0.499144 0.937082 0.687855 O\n0.041815 0.434441 0.083726 O\n0.409059 0.120458 0.002374 O\n0.342923 0.620452 0.874517 O\n0.251292 0.879591 0.828543 O\n0.167026 0.062638 0.145381 O\n0.323842 0.382164 0.960531 O\n0.958185 0.565559 0.916274 O\n0.676158 0.617836 0.039469 O\n0.832974 0.937362 0.854619 O\n0.360335 0.449343 0.753333 O\n0.493976 0.050213 0.819647 O\n0.658657 0.390867 0.623471 O\n0.748708 0.120409 0.171457 O\n0.711725 0.437344 0.916207 O\n0.080162 0.118040 0.838104 O\n0.923442 0.877755 0.662744 O\n0.004493 0.619718 0.705478 O\n0.835475 0.063563 0.978445 O\n0.992134 0.381212 0.794462 O\n0.042796 0.434114 0.583245 O\n0.168792 0.062848 0.643702 O\n0.753328 0.109334 0.670783 O\n",
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"volume": 1112.9916204131869,
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"formula_full": "Ti34 N12 O48",
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"formula_anonymous": "A6B17C24",
"energy": -893.08025874,
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"spacegroup": 2
},
{
"id": "mp-8724",
"created_at": "2022-09-04T14:45:26.761708Z",
"structure_string": "K4 Te2 O6\n1.0\n3.202479 -5.546856 0.000000\n3.202479 5.546856 0.000000\n0.000000 0.000000 7.203735\nK Te O\n4 2 6\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.624172 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.375828 K\n0.666667 0.333333 0.854077 Te\n0.333333 0.666667 0.145923 Te\n0.896120 0.275996 0.735781 O\n0.379876 0.103880 0.735781 O\n0.724004 0.620124 0.735781 O\n0.103880 0.724004 0.264219 O\n0.275996 0.379876 0.264219 O\n0.620124 0.896120 0.264219 O\n",
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"density": 3.293372894102592,
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"volume": 255.92982868997007,
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"formula_full": "K4 Te2 O6",
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{
"id": "mp-771879",
"created_at": "2022-09-04T14:45:26.516065Z",
"structure_string": "Sr8 La4 Cl28\n1.0\n13.811549 0.000000 0.000000\n0.000000 7.193917 0.000000\n0.000000 0.096777 12.449097\nSr La Cl\n8 4 28\ndirect\n0.520030 0.801342 0.714396 Sr\n0.138738 0.734575 0.643884 Sr\n0.788395 0.732558 0.146684 Sr\n0.394573 0.734394 0.191804 Sr\n0.894573 0.265606 0.808196 Sr\n0.288395 0.267442 0.853316 Sr\n0.638738 0.265425 0.356116 Sr\n0.020030 0.198658 0.285604 Sr\n0.846980 0.814669 0.559582 La\n0.069116 0.791426 0.026607 La\n0.569116 0.208574 0.973393 La\n0.346980 0.185331 0.440418 La\n0.660811 0.904172 0.879462 Cl\n0.406852 0.964496 0.987687 Cl\n0.521954 0.002796 0.503055 Cl\n0.179598 0.910784 0.854456 Cl\n0.273925 0.844989 0.378714 Cl\n0.757782 0.904279 0.366323 Cl\n0.943108 0.861181 0.760117 Cl\n0.985316 0.803603 0.238600 Cl\n0.334232 0.593262 0.697152 Cl\n0.597061 0.568290 0.184210 Cl\n0.681918 0.616311 0.612798 Cl\n0.714969 0.427437 0.891339 Cl\n0.968981 0.504482 0.573575 Cl\n0.428716 0.488388 0.976829 Cl\n0.928716 0.511612 0.023171 Cl\n0.468981 0.495518 0.426425 Cl\n0.214969 0.572563 0.108661 Cl\n0.181918 0.383689 0.387202 Cl\n0.097061 0.431710 0.815790 Cl\n0.834232 0.406738 0.302848 Cl\n0.485316 0.196397 0.761400 Cl\n0.443108 0.138819 0.239883 Cl\n0.257782 0.095721 0.633677 Cl\n0.773925 0.155011 0.621286 Cl\n0.679598 0.089216 0.145544 Cl\n0.021954 0.997204 0.496945 Cl\n0.906852 0.035504 0.012313 Cl\n0.160811 0.095828 0.120538 Cl\n",
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"formula_full": "Sr8 La4 Cl28",
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{
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"created_at": "2022-09-04T14:45:26.520276Z",
"structure_string": "Cr1 Si1 Tc2\n1.0\n-4.748848 4.801783 7.920046\n4.748848 -4.801783 7.920046\n4.748848 4.801783 -7.920046\nCr Si Tc\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Si\n0.230118 0.000000 0.230118 Tc\n0.769882 0.000000 0.769882 Tc\n",
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{
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{
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{
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}