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{
"id": "mp-29820",
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"structure_string": "Ca24 Al16 N32\n1.0\n5.856336 0.000000 0.000000\n0.000000 10.751856 0.000000\n0.000000 0.000000 15.916668\nCa Al N\n24 16 32\ndirect\n0.722547 0.766779 0.558861 Ca\n0.222547 0.733221 0.441139 Ca\n0.277453 0.266779 0.941139 Ca\n0.777453 0.233221 0.058861 Ca\n0.998465 0.509810 0.573255 Ca\n0.498465 0.990190 0.426745 Ca\n0.001535 0.009810 0.926745 Ca\n0.501535 0.490190 0.073255 Ca\n0.036064 0.972176 0.703779 Ca\n0.536064 0.527824 0.296221 Ca\n0.963936 0.472176 0.796221 Ca\n0.463936 0.027824 0.203779 Ca\n0.206714 0.758622 0.061812 Ca\n0.706714 0.741378 0.938188 Ca\n0.793286 0.258622 0.438188 Ca\n0.293286 0.241378 0.561812 Ca\n0.238930 0.736292 0.833436 Ca\n0.738930 0.763708 0.166564 Ca\n0.761070 0.236292 0.666564 Ca\n0.261070 0.263708 0.333436 Ca\n0.467404 0.490507 0.679694 Ca\n0.967404 0.009493 0.320306 Ca\n0.532596 0.990507 0.820306 Ca\n0.032596 0.509493 0.179694 Ca\n0.013532 0.991163 0.507041 Al\n0.513532 0.508837 0.492959 Al\n0.986468 0.491163 0.992959 Al\n0.486468 0.008837 0.007041 Al\n0.255411 0.249535 0.748588 Al\n0.755411 0.250465 0.251412 Al\n0.744589 0.749535 0.751412 Al\n0.244589 0.750465 0.248588 Al\n0.262752 0.756161 0.628495 Al\n0.762752 0.743839 0.371505 Al\n0.737248 0.256161 0.871505 Al\n0.237248 0.243839 0.128495 Al\n0.492584 0.981588 0.631016 Al\n0.992584 0.518412 0.368984 Al\n0.507416 0.481588 0.868984 Al\n0.007416 0.018412 0.131016 Al\n0.881245 0.864872 0.827872 N\n0.381245 0.635128 0.172128 N\n0.118755 0.364872 0.672128 N\n0.618755 0.135128 0.327872 N\n0.976942 0.707553 0.671889 N\n0.476942 0.792447 0.328111 N\n0.023058 0.207553 0.828111 N\n0.523058 0.292447 0.171889 N\n0.128936 0.887453 0.190915 N\n0.628936 0.612547 0.809085 N\n0.871064 0.387453 0.309085 N\n0.371064 0.112547 0.690915 N\n0.218461 0.526402 0.911143 N\n0.718461 0.973598 0.088857 N\n0.781539 0.026402 0.588857 N\n0.281539 0.473598 0.411143 N\n0.274088 0.904411 0.555389 N\n0.774088 0.595589 0.444611 N\n0.725912 0.404411 0.944611 N\n0.225912 0.095589 0.055389 N\n0.370402 0.873299 0.942251 N\n0.870402 0.626701 0.057749 N\n0.629598 0.373299 0.557749 N\n0.129598 0.126701 0.442251 N\n0.380060 0.627067 0.565663 N\n0.880060 0.872933 0.434337 N\n0.619940 0.127067 0.934337 N\n0.119940 0.372933 0.065663 N\n0.480321 0.833410 0.703683 N\n0.980321 0.666590 0.296317 N\n0.519679 0.333410 0.796317 N\n0.019679 0.166590 0.203683 N\n",
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"formula_full": "Ca24 Al16 N32",
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},
{
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"created_at": "2022-09-04T14:39:06.662251Z",
"structure_string": "Ba2 La2 Tl1 Cu2 O9\n1.0\n-1.913027 1.913027 16.268136\n1.913027 -1.913027 16.268136\n1.913027 1.913027 -16.268136\nBa La Tl Cu O\n2 2 1 2 9\ndirect\n0.416946 0.416946 0.000000 Ba\n0.583054 0.583054 0.000000 Ba\n0.295127 0.295127 0.000000 La\n0.704873 0.704873 0.000000 La\n0.000000 0.000000 0.000000 Tl\n0.150113 0.150113 0.000000 Cu\n0.849887 0.849887 0.000000 Cu\n0.065400 0.065400 0.000000 O\n0.934600 0.934600 0.000000 O\n0.222464 0.222464 0.000000 O\n0.777536 0.777536 0.000000 O\n0.500000 0.500000 0.000000 O\n0.653035 0.153035 0.500000 O\n0.346965 0.846965 0.500000 O\n0.153035 0.653035 0.500000 O\n0.846965 0.346965 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Ba-Cu-La-O-Tl",
"density": 7.167615475468456,
"density_atomic": 0.06718618751630921,
"volume": 238.14418694491417,
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"formula_full": "Ba2 La2 Tl1 Cu2 O9",
"formula_reduced": "Ba2La2TlCu2O9",
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{
"id": "mp-1360171",
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"structure_string": "Sr4 Y2 V2 Cu4 O14\n1.0\n-2.791870 2.828541 11.996219\n2.791870 -2.828541 11.996219\n2.791870 2.828541 -11.996219\nSr Y V Cu O\n4 2 2 4 14\ndirect\n0.163976 0.655044 0.531374 Sr\n0.836024 0.367398 0.491068 Sr\n0.623670 0.155044 0.491068 Sr\n0.376330 0.867398 0.531374 Sr\n0.500000 0.015524 0.515524 Y\n0.000000 0.515524 0.515524 Y\n0.826584 0.718645 0.045228 V\n0.173416 0.218645 0.892061 V\n0.065121 0.080360 0.013206 Cu\n0.934879 0.948085 0.015240 Cu\n0.567154 0.580360 0.015240 Cu\n0.432846 0.448085 0.013206 Cu\n0.128078 0.872760 0.500838 O\n0.871922 0.372760 0.744682 O\n0.308839 0.822336 0.005185 O\n0.691161 0.696347 0.513497 O\n0.317151 0.322336 0.513497 O\n0.682849 0.196347 0.005185 O\n0.818888 0.332549 0.022915 O\n0.181112 0.204027 0.513661 O\n0.809634 0.832549 0.513661 O\n0.190366 0.704027 0.022915 O\n0.642433 0.718776 0.997610 O\n0.357567 0.355178 0.076343 O\n0.221165 0.218776 0.076343 O\n0.778835 0.855178 0.997610 O\n",
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"formula_full": "Sr4 Y2 V2 Cu4 O14",
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{
"id": "mp-3348",
"created_at": "2022-09-04T14:39:06.665869Z",
"structure_string": "Li4 B4 Ir4\n1.0\n0.000000 4.614286 5.257841\n3.094645 0.000000 5.257841\n3.094645 4.614286 0.000000\nLi B Ir\n4 4 4\ndirect\n0.125000 0.625000 0.625000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.625000 0.125000 Li\n0.625000 0.125000 0.625000 Li\n0.426317 0.073683 0.426317 B\n0.176317 0.823683 0.176317 B\n0.073683 0.426317 0.073683 B\n0.823683 0.176317 0.823683 B\n0.383108 0.383108 0.116892 Ir\n0.866892 0.866892 0.133108 Ir\n0.133108 0.133108 0.866892 Ir\n0.116892 0.116892 0.383108 Ir\n",
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"volume": 150.15949186199322,
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"formula_full": "Li4 B4 Ir4",
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{
"id": "mp-1215707",
"created_at": "2022-09-04T14:39:06.669434Z",
"structure_string": "Zr10 Cr1 Sb5\n1.0\n0.000000 0.000000 5.583447\n-5.616245 5.616245 2.791724\n-5.616245 -5.616245 -2.791724\nZr Cr Sb\n10 1 5\ndirect\n0.411308 0.863548 0.709816 Zr\n0.565040 0.136452 0.290184 Zr\n0.934960 0.290184 0.136452 Zr\n0.088692 0.709816 0.863548 Zr\n0.701492 0.709816 0.136452 Zr\n0.274856 0.290184 0.863548 Zr\n0.798508 0.136452 0.709816 Zr\n0.225144 0.863548 0.290184 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.250000 0.000000 0.000000 Cr\n0.336794 0.500000 0.173588 Sb\n0.663206 0.500000 0.826412 Sb\n0.836794 0.826412 0.500000 Sb\n0.163206 0.173588 0.500000 Sb\n0.750000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Tl4 Cd4 I12\n1.0\n4.497421 0.000000 0.000000\n0.000000 10.395807 0.000000\n0.000000 0.000000 16.637704\nTl Cd I\n4 4 12\ndirect\n0.250000 0.452597 0.175346 Tl\n0.750000 0.547403 0.824654 Tl\n0.250000 0.952597 0.324654 Tl\n0.750000 0.047403 0.675346 Tl\n0.250000 0.167771 0.945953 Cd\n0.750000 0.832229 0.054047 Cd\n0.250000 0.667771 0.554047 Cd\n0.750000 0.332229 0.445953 Cd\n0.750000 0.481257 0.605300 I\n0.250000 0.518743 0.394700 I\n0.750000 0.981257 0.894700 I\n0.250000 0.018743 0.105300 I\n0.750000 0.335893 0.010295 I\n0.250000 0.664107 0.989705 I\n0.750000 0.835893 0.489705 I\n0.250000 0.164107 0.510295 I\n0.750000 0.210152 0.287906 I\n0.250000 0.789848 0.712094 I\n0.750000 0.710152 0.212094 I\n0.250000 0.289848 0.787906 I\n",
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{
"id": "mp-1217806",
"created_at": "2022-09-04T14:39:06.673338Z",
"structure_string": "Tb8 Gd4 Ga20 O48\n1.0\n-6.232927 6.232927 6.232188\n6.232927 -6.232927 6.232188\n6.232927 6.232927 -6.232188\nTb Gd Ga O\n8 4 20 48\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500000 Tb\n0.750044 0.875000 0.375044 Tb\n0.499956 0.375000 0.624956 Tb\n0.625000 0.500044 0.375044 Tb\n0.125000 0.249956 0.624956 Tb\n0.750000 0.250000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000127 0.375000 0.125127 Gd\n0.249873 0.875000 0.874873 Gd\n0.125000 0.750127 0.125127 Gd\n0.625000 0.999873 0.874873 Gd\n0.749564 0.375000 0.874564 Ga\n0.500436 0.875000 0.125436 Ga\n0.125000 0.000224 0.375224 Ga\n0.625000 0.749776 0.624776 Ga\n0.250189 0.250189 0.000000 Ga\n0.999811 0.499811 0.500000 Ga\n0.999776 0.875000 0.624776 Ga\n0.250224 0.375000 0.375224 Ga\n0.625000 0.250436 0.125436 Ga\n0.125000 0.499564 0.874564 Ga\n0.500189 0.000189 0.500000 Ga\n0.749811 0.749811 0.000000 Ga\n0.375518 0.625145 0.250252 Ga\n0.875107 0.124855 0.250372 Ga\n0.874482 0.624735 0.749628 Ga\n0.374893 0.125266 0.749748 Ga\n0.874735 0.625107 0.250252 Ga\n0.375265 0.125518 0.250372 Ga\n0.875145 0.124893 0.749628 Ga\n0.374855 0.624482 0.749748 Ga\n0.253514 0.530952 0.334078 O\n0.053126 0.219048 0.222562 O\n0.996486 0.830564 0.777438 O\n0.196874 0.919436 0.665922 O\n0.079551 0.651434 0.871335 O\n0.170449 0.541784 0.071883 O\n0.780099 0.208216 0.128665 O\n0.469901 0.098566 0.928117 O\n0.793332 0.947411 0.045314 O\n0.902097 0.748018 0.954686 O\n0.347903 0.802589 0.345920 O\n0.456668 0.001982 0.654080 O\n0.498104 0.719925 0.167377 O\n0.697452 0.030075 0.278179 O\n0.751896 0.419273 0.721821 O\n0.552548 0.330727 0.832623 O\n0.669131 0.596764 0.626832 O\n0.580869 0.707701 0.427633 O\n0.969932 0.042299 0.373168 O\n0.280068 0.153236 0.572367 O\n0.957686 0.302622 0.455770 O\n0.846851 0.501916 0.544230 O\n0.403149 0.447379 0.155065 O\n0.292314 0.248084 0.844935 O\n0.669273 0.447452 0.167377 O\n0.580727 0.248104 0.278179 O\n0.969925 0.302548 0.721821 O\n0.280075 0.501896 0.832623 O\n0.957701 0.030068 0.626832 O\n0.846764 0.719932 0.427633 O\n0.403236 0.330869 0.373168 O\n0.292299 0.419131 0.572367 O\n0.498084 0.153149 0.455770 O\n0.697379 0.042314 0.544230 O\n0.751916 0.707686 0.155065 O\n0.552622 0.596851 0.844935 O\n0.080564 0.803126 0.334078 O\n0.169436 0.003514 0.222562 O\n0.780952 0.946874 0.777438 O\n0.469048 0.746486 0.665922 O\n0.791784 0.219901 0.871335 O\n0.901434 0.530099 0.071883 O\n0.348566 0.920449 0.128665 O\n0.458216 0.829551 0.928117 O\n0.251982 0.097903 0.045314 O\n0.052589 0.206668 0.954686 O\n0.998018 0.543332 0.345920 O\n0.197411 0.652097 0.654080 O\n",
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"formula_full": "Tb8 Gd4 Ga20 O48",
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{
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"structure_string": "Rb8 Ce2 H24 C6 O34\n1.0\n8.873841 -0.126719 3.022734\n0.774549 10.684464 5.215428\n-0.646342 0.933870 11.742379\nRb Ce H C O\n8 2 24 6 34\ndirect\n0.275329 0.651873 0.079381 Rb\n0.724671 0.348127 0.920619 Rb\n0.288513 0.967685 0.567902 Rb\n0.711487 0.032315 0.432098 Rb\n0.147326 0.920874 0.251462 Rb\n0.852674 0.079126 0.748538 Rb\n0.731397 0.486856 0.305574 Rb\n0.268603 0.513144 0.694426 Rb\n0.882660 0.614343 0.542331 Ce\n0.117340 0.385657 0.457669 Ce\n0.533876 0.731576 0.109237 H\n0.517690 0.953963 0.262408 H\n0.496464 0.830242 0.800167 H\n0.692860 0.598238 0.973601 H\n0.307140 0.401762 0.026399 H\n0.948167 0.705280 0.036986 H\n0.482310 0.046037 0.737592 H\n0.209302 0.987652 0.919983 H\n0.959922 0.505958 0.743289 H\n0.546491 0.746509 0.160429 H\n0.074077 0.898615 0.984020 H\n0.967427 0.792653 0.878853 H\n0.429891 0.706268 0.435561 H\n0.570109 0.293732 0.564439 H\n0.736152 0.808459 0.743865 H\n0.925923 0.101385 0.015980 H\n0.051833 0.294720 0.963014 H\n0.032573 0.207347 0.121147 H\n0.466124 0.268424 0.890763 H\n0.263848 0.191541 0.256135 H\n0.790698 0.012348 0.080017 H\n0.040079 0.494042 0.256711 H\n0.453509 0.253491 0.839571 H\n0.503536 0.169758 0.199833 H\n0.047697 0.206012 0.345410 C\n0.444084 0.321607 0.321712 C\n0.952303 0.793988 0.654590 C\n0.242668 0.195460 0.685602 C\n0.757332 0.804540 0.314398 C\n0.555916 0.678393 0.678288 C\n0.689551 0.891356 0.223019 O\n0.808491 0.762840 0.693613 O\n0.997552 0.850012 0.704145 O\n0.191509 0.237160 0.306387 O\n0.913398 0.382484 0.635786 O\n0.002448 0.149988 0.295855 O\n0.632492 0.572589 0.687626 O\n0.417886 0.986979 0.297908 O\n0.534940 0.345620 0.198097 O\n0.582114 0.013021 0.702092 O\n0.047593 0.205438 0.035336 O\n0.852424 0.834143 0.358150 O\n0.310449 0.108644 0.776981 O\n0.406112 0.125346 0.195228 O\n0.263436 0.319133 0.628227 O\n0.556463 0.787226 0.578514 O\n0.029856 0.761544 0.566995 O\n0.147576 0.165857 0.641850 O\n0.086602 0.617516 0.364214 O\n0.841823 0.083035 0.994434 O\n0.443537 0.212774 0.421486 O\n0.139473 0.559726 0.488882 O\n0.860527 0.440274 0.511118 O\n0.611231 0.226257 0.196931 O\n0.736564 0.680867 0.371773 O\n0.158177 0.916965 0.005566 O\n0.465060 0.654380 0.801903 O\n0.434250 0.989066 0.022932 O\n0.565750 0.010934 0.977068 O\n0.593888 0.874654 0.804772 O\n0.388769 0.773743 0.803069 O\n0.367508 0.427411 0.312374 O\n0.970144 0.238456 0.433005 O\n0.952407 0.794562 0.964664 O\n",
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},
{
"id": "mp-1188052",
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"structure_string": "Zr1 Ga1 Co2\n1.0\n0.000000 3.039806 3.039806\n3.039806 0.000000 3.039806\n3.039806 3.039806 0.000000\nZr Ga Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
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{
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"structure_string": "Al12 P16 O64\n1.0\n6.583773 -11.403429 0.000000\n6.583773 11.403429 0.000000\n0.000000 0.000000 18.370379\nAl P O\n12 16 64\ndirect\n0.145009 0.670167 0.490449 Al\n0.525158 0.854991 0.490449 Al\n0.474842 0.145009 0.509551 Al\n0.525158 0.670167 0.990449 Al\n0.670167 0.525158 0.509551 Al\n0.329833 0.474842 0.490449 Al\n0.145009 0.474842 0.990449 Al\n0.670167 0.145009 0.009551 Al\n0.329833 0.854991 0.990449 Al\n0.854991 0.525158 0.009551 Al\n0.854991 0.329833 0.509551 Al\n0.474842 0.329833 0.009551 Al\n0.572089 0.906007 0.926009 P\n0.093993 0.666082 0.926009 P\n0.666082 0.572089 0.073991 P\n0.666667 0.333333 0.404108 P\n0.333333 0.666667 0.595892 P\n0.572089 0.666082 0.426009 P\n0.666667 0.333333 0.904108 P\n0.093993 0.427911 0.426009 P\n0.333333 0.666667 0.095892 P\n0.666082 0.093993 0.573991 P\n0.333918 0.427911 0.926009 P\n0.427911 0.333918 0.573991 P\n0.906007 0.333918 0.073991 P\n0.333918 0.906007 0.426009 P\n0.427911 0.093993 0.073991 P\n0.906007 0.572089 0.573991 P\n0.322798 0.771581 0.066958 O\n0.805262 0.210038 0.054890 O\n0.381870 0.334484 0.650571 O\n0.666667 0.333333 0.821077 O\n0.577449 0.438538 0.068459 O\n0.047387 0.381870 0.349429 O\n0.448782 0.677202 0.066958 O\n0.995383 0.362427 0.482823 O\n0.422551 0.561462 0.931541 O\n0.861089 0.438538 0.568459 O\n0.334484 0.381870 0.849429 O\n0.577449 0.138911 0.568459 O\n0.618130 0.665516 0.349429 O\n0.789962 0.595223 0.054890 O\n0.362427 0.367044 0.517177 O\n0.861089 0.422551 0.068459 O\n0.138911 0.561462 0.431541 O\n0.637573 0.004617 0.982823 O\n0.637573 0.632956 0.482823 O\n0.561462 0.138911 0.068459 O\n0.322798 0.551218 0.566958 O\n0.438538 0.577449 0.431541 O\n0.210038 0.404777 0.945110 O\n0.771581 0.322798 0.433042 O\n0.995383 0.632956 0.982823 O\n0.422551 0.861089 0.431541 O\n0.438538 0.861089 0.931541 O\n0.210038 0.805262 0.445110 O\n0.789962 0.194738 0.554890 O\n0.004617 0.637573 0.517177 O\n0.194738 0.404777 0.445110 O\n0.367044 0.362427 0.982823 O\n0.362427 0.995383 0.017177 O\n0.632956 0.637573 0.017177 O\n0.194738 0.789962 0.945110 O\n0.404777 0.194738 0.054890 O\n0.561462 0.422551 0.568459 O\n0.677202 0.448782 0.433042 O\n0.333333 0.666667 0.678923 O\n0.448782 0.771581 0.566958 O\n0.595223 0.789962 0.445110 O\n0.666667 0.333333 0.321077 O\n0.551218 0.228419 0.433042 O\n0.677202 0.228419 0.933042 O\n0.333333 0.666667 0.178923 O\n0.665516 0.047387 0.650571 O\n0.381870 0.047387 0.150571 O\n0.228419 0.677202 0.566958 O\n0.551218 0.322798 0.933042 O\n0.404777 0.210038 0.554890 O\n0.228419 0.551218 0.066958 O\n0.805262 0.595223 0.554890 O\n0.632956 0.995383 0.517177 O\n0.138911 0.577449 0.931541 O\n0.665516 0.618130 0.150571 O\n0.595223 0.805262 0.945110 O\n0.771581 0.448782 0.933042 O\n0.047387 0.665516 0.849429 O\n0.618130 0.952613 0.849429 O\n0.952613 0.618130 0.650571 O\n0.004617 0.367044 0.017177 O\n0.334484 0.952613 0.349429 O\n0.367044 0.004617 0.482823 O\n0.952613 0.334484 0.150571 O\n",
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{
"id": "mp-5792",
"created_at": "2022-09-04T14:39:06.677776Z",
"structure_string": "Ba2 Cu2 Sn4\n1.0\n2.431548 -9.810407 0.000000\n2.431548 9.810407 0.000000\n0.000000 0.000000 4.691833\nBa Cu Sn\n2 2 4\ndirect\n0.391907 0.608093 0.250000 Ba\n0.608093 0.391907 0.750000 Ba\n0.820873 0.179127 0.750000 Cu\n0.179127 0.820873 0.250000 Cu\n0.043340 0.956660 0.250000 Sn\n0.956660 0.043340 0.750000 Sn\n0.250059 0.749941 0.750000 Sn\n0.749941 0.250059 0.250000 Sn\n",
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{
"id": "mp-1192836",
"created_at": "2022-09-04T14:39:06.680166Z",
"structure_string": "Er8 Zn10 Ge12\n1.0\n2.115329 -9.322271 0.000000\n2.115329 9.322271 0.000000\n0.000000 0.000000 15.266735\nEr Zn Ge\n8 10 12\ndirect\n0.017843 0.982157 0.763554 Er\n0.982157 0.017843 0.263554 Er\n0.174722 0.825278 0.318718 Er\n0.825278 0.174722 0.818718 Er\n0.167153 0.832847 0.959878 Er\n0.832847 0.167153 0.459878 Er\n0.032691 0.967309 0.499837 Er\n0.967309 0.032691 0.999837 Er\n0.344464 0.655536 0.990404 Zn\n0.655536 0.344464 0.490404 Zn\n0.300775 0.699225 0.639413 Zn\n0.699225 0.300775 0.139413 Zn\n0.650364 0.349636 0.782304 Zn\n0.349636 0.650364 0.282304 Zn\n0.151895 0.848105 0.636477 Zn\n0.848105 0.151895 0.136477 Zn\n0.434784 0.565216 0.579013 Zn\n0.565216 0.434784 0.079013 Zn\n0.228816 0.771184 0.497610 Ge\n0.771184 0.228816 0.997610 Ge\n0.430752 0.569248 0.856373 Ge\n0.569248 0.430752 0.356373 Ge\n0.223559 0.776441 0.778333 Ge\n0.776441 0.223559 0.278333 Ge\n0.559903 0.440097 0.909090 Ge\n0.440097 0.559903 0.409090 Ge\n0.566938 0.433062 0.634250 Ge\n0.433062 0.566938 0.134250 Ge\n0.112749 0.887251 0.146121 Ge\n0.887251 0.112749 0.646121 Ge\n",
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}
]
}