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{
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{
"id": "mp-1194524",
"created_at": "2022-09-04T14:42:25.898866Z",
"structure_string": "K4 Fe4 Co4 P8 O32\n1.0\n14.631693 0.000000 0.000000\n0.000000 5.221116 0.000000\n0.000000 2.385525 9.083384\nK Fe Co P O\n4 4 4 8 32\ndirect\n0.325140 0.179034 0.184205 K\n0.825140 0.820966 0.315795 K\n0.674860 0.820966 0.815795 K\n0.174860 0.179034 0.684205 K\n0.128225 0.774410 0.381650 Fe\n0.628225 0.225590 0.118350 Fe\n0.871775 0.225590 0.618350 Fe\n0.371775 0.774410 0.881650 Fe\n0.047672 0.243636 0.036678 Co\n0.547672 0.756364 0.463322 Co\n0.952328 0.756364 0.963322 Co\n0.452328 0.243636 0.536678 Co\n0.172735 0.744159 0.037855 P\n0.672735 0.255841 0.462145 P\n0.827265 0.255841 0.962145 P\n0.327265 0.744159 0.537855 P\n0.006988 0.309660 0.323405 P\n0.506988 0.690340 0.176595 P\n0.993012 0.690340 0.676595 P\n0.493012 0.309660 0.823405 P\n0.244486 0.882750 0.444825 O\n0.744486 0.117250 0.055175 O\n0.755514 0.117250 0.555175 O\n0.255514 0.882750 0.944825 O\n0.188999 0.769196 0.196317 O\n0.688999 0.230804 0.303683 O\n0.811001 0.230804 0.803683 O\n0.311001 0.769196 0.696317 O\n0.086372 0.910846 0.969351 O\n0.586372 0.089154 0.530649 O\n0.913628 0.089154 0.030649 O\n0.413628 0.910846 0.469351 O\n0.166170 0.453068 0.032364 O\n0.666170 0.546932 0.467636 O\n0.833830 0.546932 0.967636 O\n0.333830 0.453068 0.532364 O\n0.984928 0.508748 0.175889 O\n0.484928 0.491252 0.324111 O\n0.015072 0.491252 0.824111 O\n0.515072 0.508748 0.675889 O\n0.048888 0.063824 0.276252 O\n0.548888 0.936176 0.223748 O\n0.951112 0.936176 0.723748 O\n0.451112 0.063824 0.776252 O\n0.080030 0.415679 0.413953 O\n0.580030 0.584321 0.086047 O\n0.919970 0.584321 0.586047 O\n0.419970 0.415679 0.913953 O\n0.920434 0.221404 0.416225 O\n0.420434 0.778596 0.083775 O\n0.079566 0.778596 0.583775 O\n0.579566 0.221404 0.916225 O\n",
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"formula_full": "K4 Fe4 Co4 P8 O32",
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"spacegroup": 14
},
{
"id": "mp-1190990",
"created_at": "2022-09-04T14:42:25.913748Z",
"structure_string": "Cu8 Cl4 O12\n1.0\n6.315614 0.000000 0.000000\n0.000000 5.845232 0.000000\n0.000000 4.661583 8.422668\nCu Cl O\n8 4 12\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.742119 0.508442 0.248816 Cu\n0.757881 0.508442 0.748816 Cu\n0.257881 0.491558 0.751184 Cu\n0.242119 0.491558 0.251184 Cu\n0.497953 0.806228 0.809772 Cl\n0.002047 0.806228 0.309772 Cl\n0.502047 0.193772 0.190228 Cl\n0.997953 0.193772 0.690228 Cl\n0.788034 0.751463 0.035332 O\n0.711966 0.751463 0.535332 O\n0.211966 0.248537 0.964668 O\n0.288034 0.248537 0.464668 O\n0.486948 0.658093 0.272846 O\n0.013052 0.658093 0.772846 O\n0.513052 0.341907 0.727154 O\n0.986948 0.341907 0.227154 O\n0.188917 0.725314 0.032591 O\n0.311083 0.725314 0.532591 O\n0.811083 0.274686 0.967409 O\n0.688917 0.274686 0.467409 O\n",
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"elements": [
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"volume": 310.9331411207241,
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"formula_full": "Cu8 Cl4 O12",
"formula_reduced": "Cu2ClO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 14
},
{
"id": "mp-684742",
"created_at": "2022-09-04T14:42:25.926721Z",
"structure_string": "Sr4 La4 Ta4 Mn4 O24\n1.0\n-5.709581 5.865939 0.012336\n-5.709620 -5.865977 0.012348\n-5.677022 -0.000027 8.139720\nSr La Ta Mn O\n4 4 4 4 24\ndirect\n0.391371 0.352887 0.248595 Sr\n0.891366 0.852882 0.248597 Sr\n0.102880 0.641366 0.748591 Sr\n0.602880 0.141370 0.748599 Sr\n0.410040 0.855821 0.245377 La\n0.910041 0.355819 0.245377 La\n0.105820 0.160033 0.745382 La\n0.605815 0.660035 0.745384 La\n0.748377 0.252902 0.999549 Ta\n0.248384 0.752913 0.999543 Ta\n0.002913 0.998383 0.499544 Ta\n0.502910 0.498382 0.499546 Ta\n0.997972 0.504568 0.498750 Mn\n0.254566 0.247984 0.998745 Mn\n0.497964 0.004568 0.498754 Mn\n0.754579 0.747974 0.998745 Mn\n0.347617 0.816025 0.761475 O\n0.847619 0.316025 0.761479 O\n0.566033 0.597619 0.261478 O\n0.066024 0.097616 0.261480 O\n0.761774 0.991003 0.047377 O\n0.261774 0.490998 0.047381 O\n0.241002 0.511775 0.547375 O\n0.740996 0.011770 0.547386 O\n0.559672 0.756296 0.462722 O\n0.059674 0.256293 0.462722 O\n0.006294 0.309672 0.962723 O\n0.506297 0.809670 0.962719 O\n0.487318 0.175195 0.048301 O\n0.987323 0.675192 0.048298 O\n0.925191 0.737320 0.548306 O\n0.425188 0.237321 0.548306 O\n0.260975 0.968713 0.449555 O\n0.760973 0.468712 0.449556 O\n0.718711 0.510972 0.949560 O\n0.218715 0.010978 0.949554 O\n0.945039 0.916436 0.738292 O\n0.445041 0.416438 0.738288 O\n0.166433 0.695039 0.238291 O\n0.666438 0.195035 0.238293 O\n",
"nsites": 40,
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"elements": [
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"density_atomic": 0.07347356330254716,
"volume": 544.4135033343795,
"volume_molar": 8.196336871810907,
"formula_full": "Sr4 La4 Ta4 Mn4 O24",
"formula_reduced": "SrLaTaMnO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:50.431000Z",
"spacegroup": 7
},
{
"id": "mp-1246113",
"created_at": "2022-09-04T14:42:26.140160Z",
"structure_string": "Cr4 Fe6 N8\n1.0\n5.606587 -0.229935 0.032794\n-4.481937 5.727376 0.000000\n-0.107147 -0.083847 5.412067\nCr Fe N\n4 6 8\ndirect\n0.645708 0.194785 0.650438 Cr\n0.354292 0.549077 0.849562 Cr\n0.354292 0.805215 0.349562 Cr\n0.645708 0.450923 0.150438 Cr\n0.238949 0.020690 0.002085 Fe\n0.761051 0.781740 0.497915 Fe\n0.761051 0.979310 0.997915 Fe\n0.238949 0.218260 0.502085 Fe\n0.000000 0.658038 0.750000 Fe\n0.000000 0.341962 0.250000 Fe\n0.213070 0.936304 0.534117 N\n0.786930 0.723234 0.965883 N\n0.786930 0.063696 0.465883 N\n0.213070 0.276766 0.034117 N\n0.699276 0.247718 0.993333 N\n0.300724 0.548442 0.506667 N\n0.300724 0.752282 0.006667 N\n0.699276 0.451558 0.493333 N\n",
"nsites": 18,
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"elements": [
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"density": 6.46587615099314,
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"volume": 168.24207600621992,
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"formula_full": "Cr4 Fe6 N8",
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"energy": -159.9928706,
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"spacegroup": 15
},
{
"id": "mp-768597",
"created_at": "2022-09-04T14:42:25.927621Z",
"structure_string": "Sr4 La4 Cl20\n1.0\n13.758077 0.000000 0.000000\n0.000000 7.552618 0.000000\n0.000000 3.572665 9.869579\nSr La Cl\n4 4 20\ndirect\n0.982184 0.529178 0.744767 Sr\n0.482184 0.470822 0.755233 Sr\n0.517816 0.529178 0.244767 Sr\n0.017816 0.470822 0.255233 Sr\n0.746570 0.895767 0.899360 La\n0.753430 0.895767 0.399360 La\n0.246570 0.104233 0.600640 La\n0.253430 0.104233 0.100640 La\n0.093513 0.865205 0.695018 Cl\n0.812571 0.824565 0.668144 Cl\n0.370375 0.807324 0.643824 Cl\n0.896262 0.629652 0.001997 Cl\n0.610058 0.598660 0.942559 Cl\n0.406487 0.865205 0.195018 Cl\n0.687429 0.824565 0.168144 Cl\n0.129625 0.807324 0.143824 Cl\n0.603738 0.629652 0.501997 Cl\n0.889942 0.598660 0.442559 Cl\n0.110058 0.401340 0.557441 Cl\n0.396262 0.370348 0.498003 Cl\n0.870375 0.192676 0.856176 Cl\n0.312571 0.175435 0.831856 Cl\n0.593513 0.134795 0.804982 Cl\n0.389942 0.401340 0.057441 Cl\n0.103738 0.370348 0.998003 Cl\n0.629625 0.192676 0.356176 Cl\n0.187429 0.175435 0.331856 Cl\n0.906487 0.134795 0.304982 Cl\n",
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"formula_full": "Sr4 La4 Cl20",
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{
"id": "mp-1224584",
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"structure_string": "Hf15 Mo11 Se2\n1.0\n0.000000 0.000000 -9.037525\n-4.174120 -7.233707 0.000000\n-4.174120 7.233707 0.000000\nHf Mo Se\n15 11 2\ndirect\n0.538594 0.796762 0.593595 Hf\n0.538486 0.796762 0.203238 Hf\n0.538594 0.406405 0.203238 Hf\n0.452376 0.198144 0.396045 Hf\n0.452550 0.197877 0.802123 Hf\n0.452376 0.603955 0.801856 Hf\n0.047624 0.198144 0.396045 Hf\n0.047450 0.197877 0.802123 Hf\n0.047624 0.603955 0.801856 Hf\n0.961406 0.796762 0.593595 Hf\n0.961514 0.796762 0.203238 Hf\n0.961406 0.406405 0.203238 Hf\n0.750000 0.462590 0.925190 Hf\n0.750000 0.462699 0.537301 Hf\n0.750000 0.074810 0.537410 Hf\n0.490566 0.999964 0.000036 Mo\n0.009434 0.999964 0.000036 Mo\n0.750000 0.107636 0.215391 Mo\n0.750000 0.107624 0.892376 Mo\n0.750000 0.784609 0.892364 Mo\n0.250000 0.883481 0.766801 Mo\n0.250000 0.883495 0.116505 Mo\n0.250000 0.233199 0.116519 Mo\n0.250000 0.550230 0.100274 Mo\n0.250000 0.550376 0.449624 Mo\n0.250000 0.899726 0.449770 Mo\n0.750000 0.666749 0.333251 Se\n0.250000 0.333038 0.666962 Se\n",
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{
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"structure_string": "Y1 U1 Pd6\n1.0\n4.129237 0.000000 0.000000\n0.000000 4.129237 0.000000\n0.000000 0.000000 8.277530\nY U Pd\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.255817 Pd\n0.500000 0.000000 0.744183 Pd\n0.000000 0.500000 0.255817 Pd\n0.000000 0.500000 0.744183 Pd\n",
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"formula_full": "Y1 U1 Pd6",
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{
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"structure_string": "Na1 C1 N1 O1\n1.0\n5.174644 -1.836294 0.000000\n5.174644 1.836294 0.000000\n4.523009 0.000000 3.113086\nNa C N O\n1 1 1 1\ndirect\n0.505240 0.505240 0.505240 Na\n0.000782 0.000782 0.000782 C\n0.922202 0.922202 0.922202 N\n0.081775 0.081775 0.081775 O\n",
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{
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"structure_string": "Sr2 Al4 Si4 O16\n1.0\n-2.620048 -4.538056 0.000000\n-5.240093 -0.000001 -0.000002\n-0.000005 0.000003 -15.429027\nSr Al Si O\n2 4 4 16\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.666665 0.666667 0.645779 Al\n0.333335 0.333333 0.354221 Al\n0.666668 0.666667 0.145779 Al\n0.333332 0.333333 0.854221 Al\n0.333332 0.333333 0.639362 Si\n0.666668 0.666667 0.360638 Si\n0.333335 0.333333 0.139362 Si\n0.666665 0.666667 0.860638 Si\n0.666662 0.666668 0.756875 O\n0.333331 0.333332 0.743125 O\n0.333338 0.333332 0.243125 O\n0.666669 0.666668 0.256875 O\n0.398656 0.011548 0.601028 O\n0.011547 0.589794 0.601028 O\n0.589793 0.398657 0.601028 O\n0.601344 0.988452 0.398972 O\n0.988453 0.410206 0.398972 O\n0.410207 0.601343 0.398972 O\n0.589796 0.011548 0.101028 O\n0.011550 0.398657 0.101028 O\n0.398659 0.589794 0.101028 O\n0.410204 0.988452 0.898972 O\n0.988450 0.601343 0.898972 O\n0.601341 0.410206 0.898972 O\n",
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},
{
"id": "mp-1076296",
"created_at": "2022-09-04T14:42:25.966059Z",
"structure_string": "Ba24 Sr8 Co4 Cu28 O80\n1.0\n-0.006732 -0.000500 11.422947\n11.450068 0.000901 -0.006006\n-5.719350 16.153358 -5.708503\nBa Sr Co Cu O\n24 8 4 28 80\ndirect\n0.307769 0.058831 0.117514 Ba\n0.307727 0.058340 0.620761 Ba\n0.307475 0.551650 0.119031 Ba\n0.798341 0.056918 0.119757 Ba\n0.805627 0.551461 0.117433 Ba\n0.805626 0.552634 0.616038 Ba\n0.181846 0.445307 0.383866 Ba\n0.187839 0.951781 0.385490 Ba\n0.181966 0.943928 0.878486 Ba\n0.698112 0.445310 0.386012 Ba\n0.685439 0.444032 0.880355 Ba\n0.689957 0.948795 0.384351 Ba\n0.686268 0.938740 0.881523 Ba\n0.064483 0.318659 0.119123 Ba\n0.056106 0.807785 0.117073 Ba\n0.548338 0.316469 0.118828 Ba\n0.548236 0.812516 0.117573 Ba\n0.554094 0.811895 0.618689 Ba\n0.437787 0.184509 0.384120 Ba\n0.440571 0.695276 0.387544 Ba\n0.440298 0.689424 0.882052 Ba\n0.937033 0.186414 0.879993 Ba\n0.939707 0.688267 0.384091 Ba\n0.929701 0.690739 0.880517 Ba\n0.301740 0.554752 0.607151 Sr\n0.803034 0.058427 0.610192 Sr\n0.195001 0.439990 0.889358 Sr\n0.053282 0.308303 0.611654 Sr\n0.054559 0.800332 0.608875 Sr\n0.551847 0.301203 0.607028 Sr\n0.443507 0.200138 0.891755 Sr\n0.945443 0.194460 0.392006 Sr\n0.005969 0.013594 0.008214 Co\n0.994030 0.496316 0.991542 Co\n0.489125 0.998925 0.993386 Co\n0.749091 0.751941 0.011752 Co\n0.002034 0.006324 0.509217 Cu\n0.006132 0.505242 0.512626 Cu\n0.501561 0.005274 0.508544 Cu\n0.492268 0.495717 0.995331 Cu\n0.497914 0.499302 0.501553 Cu\n0.242937 0.247116 0.990379 Cu\n0.252346 0.256204 0.511746 Cu\n0.244391 0.742256 0.995641 Cu\n0.247637 0.754000 0.503845 Cu\n0.742967 0.249391 0.998797 Cu\n0.753299 0.250854 0.505898 Cu\n0.752672 0.756129 0.507065 Cu\n0.114850 0.104579 0.245174 Cu\n0.115558 0.101666 0.741136 Cu\n0.122056 0.607672 0.251293 Cu\n0.122563 0.597792 0.756926 Cu\n0.621465 0.107523 0.250853 Cu\n0.620678 0.112817 0.759869 Cu\n0.625095 0.607912 0.252586 Cu\n0.603903 0.586117 0.733022 Cu\n0.381166 0.403747 0.266972 Cu\n0.361850 0.398445 0.749481 Cu\n0.364402 0.890502 0.242353 Cu\n0.366100 0.900271 0.753579 Cu\n0.866133 0.383588 0.238417 Cu\n0.867943 0.393712 0.749241 Cu\n0.869508 0.895385 0.249949 Cu\n0.865138 0.898588 0.740933 Cu\n0.118414 0.132087 0.498858 O\n0.122026 0.127518 0.994386 O\n0.120965 0.625046 0.502565 O\n0.109797 0.610715 0.993009 O\n0.622353 0.124957 0.503781 O\n0.604334 0.111687 0.994617 O\n0.625290 0.629364 0.499734 O\n0.629961 0.633188 0.997262 O\n0.129701 0.372025 0.000338 O\n0.124451 0.380097 0.508469 O\n0.103703 0.886427 0.000156 O\n0.124125 0.877937 0.509685 O\n0.616721 0.376699 0.001102 O\n0.629503 0.367945 0.505584 O\n0.620883 0.872450 0.003701 O\n0.626345 0.887699 0.510741 O\n0.375060 0.126651 0.502132 O\n0.362984 0.128602 0.990625 O\n0.363123 0.628587 0.500095 O\n0.368640 0.614664 0.991899 O\n0.873149 0.125949 0.498635 O\n0.876871 0.108092 0.994989 O\n0.881254 0.621327 0.501543 O\n0.865784 0.620912 0.993549 O\n0.366666 0.371117 0.997387 O\n0.371097 0.374483 0.508189 O\n0.377285 0.889410 0.001409 O\n0.377041 0.882043 0.508111 O\n0.887341 0.386484 0.001425 O\n0.884389 0.377138 0.507418 O\n0.854747 0.860904 0.004569 O\n0.879595 0.883431 0.511780 O\n0.061696 0.085949 0.133319 O\n0.064944 0.097780 0.633857 O\n0.069506 0.587335 0.140273 O\n0.085335 0.594725 0.650017 O\n0.564527 0.094436 0.140880 O\n0.574994 0.107087 0.652604 O\n0.566068 0.590259 0.141233 O\n0.558035 0.572846 0.622803 O\n0.437548 0.423671 0.378508 O\n0.431503 0.409426 0.860515 O\n0.421898 0.907295 0.351538 O\n0.425278 0.916837 0.864878 O\n0.918926 0.380672 0.342618 O\n0.933101 0.414049 0.861660 O\n0.925981 0.909628 0.359015 O\n0.924057 0.905106 0.848346 O\n0.326688 0.302859 0.160768 O\n0.317447 0.303656 0.639599 O\n0.308801 0.796602 0.128679 O\n0.323983 0.795870 0.646691 O\n0.810003 0.297343 0.124361 O\n0.829517 0.294854 0.640465 O\n0.820498 0.797023 0.139240 O\n0.821656 0.799039 0.632576 O\n0.175660 0.200870 0.352936 O\n0.183726 0.200297 0.848498 O\n0.173925 0.703531 0.360241 O\n0.182519 0.696939 0.868759 O\n0.687049 0.196619 0.361456 O\n0.683314 0.201524 0.874042 O\n0.683211 0.702974 0.363274 O\n0.666580 0.689528 0.838940 O\n0.490219 0.005308 0.248766 O\n0.482056 0.028714 0.762567 O\n0.499717 0.502099 0.253552 O\n0.458998 0.523836 0.739870 O\n0.986238 0.020030 0.257476 O\n0.972062 0.024389 0.740020 O\n0.997058 0.496622 0.249373 O\n0.975766 0.521100 0.750907 O\n0.249993 0.503479 0.254115 O\n0.211922 0.455176 0.753395 O\n0.236150 0.991957 0.246295 O\n0.215458 0.967834 0.735811 O\n0.748199 0.497947 0.249470 O\n0.715784 0.460884 0.736752 O\n0.735406 0.988935 0.245014 O\n0.733862 0.993236 0.750730 O\n",
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"elements": [
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],
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"density": 5.730973545702546,
"density_atomic": 0.06815664352736726,
"volume": 2112.7800981305513,
"volume_molar": 8.835735517964439,
"formula_full": "Ba24 Sr8 Co4 Cu28 O80",
"formula_reduced": "Ba6Sr2CoCu7O20",
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"updated_at": "2021-11-28T01:35:42.840000Z",
"spacegroup": 1
},
{
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"structure_string": "Ca4 S4 O16\n1.0\n5.395802 0.000000 0.000000\n0.000000 6.885190 0.000000\n0.000000 0.000000 7.903958\nCa S O\n4 4 16\ndirect\n0.250000 0.175762 0.190566 Ca\n0.750000 0.824238 0.809434 Ca\n0.250000 0.324238 0.690566 Ca\n0.750000 0.675762 0.309434 Ca\n0.750000 0.324540 0.946870 S\n0.250000 0.824540 0.553130 S\n0.750000 0.175460 0.446870 S\n0.250000 0.675460 0.053130 S\n0.250000 0.924793 0.388821 O\n0.750000 0.075207 0.611179 O\n0.476830 0.801467 0.064876 O\n0.250000 0.537111 0.197523 O\n0.750000 0.424793 0.111179 O\n0.023170 0.801467 0.064876 O\n0.250000 0.575207 0.888821 O\n0.976830 0.301467 0.435124 O\n0.976830 0.198533 0.935124 O\n0.750000 0.037111 0.302477 O\n0.023170 0.698533 0.564876 O\n0.750000 0.462889 0.802477 O\n0.523170 0.198533 0.935124 O\n0.250000 0.962889 0.697523 O\n0.476830 0.698533 0.564876 O\n0.523170 0.301467 0.435124 O\n",
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"volume": 293.64090772256867,
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"formula_full": "Ca4 S4 O16",
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{
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"structure_string": "Pm1 Ho1 Ru2\n1.0\n0.000000 3.439140 3.439140\n3.439140 0.000000 3.439140\n3.439140 3.439140 0.000000\nPm Ho Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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]
}