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{
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{
"id": "mp-1210457",
"created_at": "2022-09-04T14:42:25.482727Z",
"structure_string": "Na2 Ce2 Ag2 Te8\n1.0\n4.456437 0.000000 0.000000\n0.000000 4.456437 0.000000\n0.000000 0.000000 20.410357\nNa Ce Ag Te\n2 2 2 8\ndirect\n0.000000 0.500000 0.137130 Na\n0.500000 0.000000 0.862870 Na\n0.000000 0.500000 0.604221 Ce\n0.500000 0.000000 0.395779 Ce\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.277384 Te\n0.500000 0.500000 0.722616 Te\n0.000000 0.500000 0.441542 Te\n0.500000 0.000000 0.558458 Te\n0.000000 0.000000 0.722616 Te\n0.500000 0.500000 0.277384 Te\n0.000000 0.500000 0.909022 Te\n0.500000 0.000000 0.090978 Te\n",
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"spacegroup": 129
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{
"id": "mp-774390",
"created_at": "2022-09-04T14:42:25.411488Z",
"structure_string": "Mn12 Sb4 O32\n1.0\n8.410741 0.000000 0.000000\n0.000000 8.410741 0.000000\n0.000000 0.000000 8.711049\nMn Sb O\n12 4 32\ndirect\n0.363843 0.636157 0.250000 Mn\n0.379243 0.882176 0.501436 Mn\n0.382176 0.120757 0.751436 Mn\n0.617824 0.879243 0.251436 Mn\n0.620757 0.117824 0.001436 Mn\n0.636157 0.363843 0.750000 Mn\n0.863843 0.863843 0.000000 Mn\n0.879243 0.617824 0.748564 Mn\n0.882176 0.379243 0.498564 Mn\n0.117824 0.620757 0.998564 Mn\n0.120757 0.382176 0.248564 Mn\n0.136157 0.136157 0.500000 Mn\n0.374725 0.374725 0.000000 Sb\n0.625275 0.625275 0.500000 Sb\n0.874725 0.125275 0.250000 Sb\n0.125275 0.874725 0.750000 Sb\n0.347484 0.610284 0.996282 O\n0.351683 0.396772 0.232976 O\n0.368001 0.113966 0.528670 O\n0.389716 0.652516 0.503718 O\n0.368890 0.889286 0.730303 O\n0.386034 0.868001 0.278670 O\n0.389286 0.131110 0.980303 O\n0.396772 0.351683 0.767024 O\n0.603228 0.648317 0.267024 O\n0.610714 0.868890 0.480303 O\n0.613966 0.131999 0.778670 O\n0.631110 0.110714 0.230303 O\n0.610284 0.347484 0.003718 O\n0.631999 0.886034 0.028670 O\n0.648317 0.603228 0.732976 O\n0.652516 0.389716 0.496282 O\n0.847484 0.889716 0.253718 O\n0.851683 0.103228 0.017024 O\n0.868001 0.386034 0.721330 O\n0.889716 0.847484 0.746282 O\n0.868890 0.610714 0.519697 O\n0.886034 0.631999 0.971330 O\n0.889286 0.368890 0.269697 O\n0.896772 0.148317 0.482976 O\n0.103228 0.851683 0.982976 O\n0.110714 0.631110 0.769697 O\n0.113966 0.368001 0.471330 O\n0.131110 0.389286 0.019697 O\n0.110284 0.152516 0.246282 O\n0.131999 0.613966 0.221330 O\n0.148317 0.896772 0.517024 O\n0.152516 0.110284 0.753718 O\n",
"nsites": 48,
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"elements": [
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"Sb",
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],
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"density": 4.468556854750407,
"density_atomic": 0.07789368709386894,
"volume": 616.2245207645088,
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"formula_full": "Mn12 Sb4 O32",
"formula_reduced": "Mn3SbO8",
"formula_anonymous": "AB3C8",
"energy": -369.95421478,
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"spacegroup": 96
},
{
"id": "mp-978257",
"created_at": "2022-09-04T14:42:25.416268Z",
"structure_string": "Mg2 Sn6\n1.0\n3.301534 -5.718424 0.000000\n3.301534 5.718424 0.000000\n0.000000 0.000000 5.554118\nMg Sn\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.168155 0.336310 0.250000 Sn\n0.663690 0.831845 0.250000 Sn\n0.168155 0.831845 0.250000 Sn\n0.831845 0.168155 0.750000 Sn\n0.336310 0.168155 0.750000 Sn\n0.831845 0.663690 0.750000 Sn\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Mg-Sn",
"density": 6.024518365889456,
"density_atomic": 0.03814632998870162,
"volume": 209.71873316173486,
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"formula_full": "Mg2 Sn6",
"formula_reduced": "MgSn3",
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"spacegroup": 194
},
{
"id": "mp-1217735",
"created_at": "2022-09-04T14:42:25.425680Z",
"structure_string": "Tb5 Sn18 Rh6\n1.0\n0.000000 7.012974 7.012974\n7.012974 0.000000 7.012974\n7.012974 7.012974 0.000000\nTb Sn Rh\n5 18 6\ndirect\n0.869718 0.869718 0.390847 Tb\n0.869718 0.390847 0.869718 Tb\n0.390847 0.869718 0.869718 Tb\n0.869718 0.869718 0.869718 Tb\n0.500000 0.500000 0.500000 Tb\n0.088018 0.088018 0.735947 Sn\n0.088018 0.735947 0.088018 Sn\n0.735947 0.088018 0.088018 Sn\n0.088018 0.088018 0.088018 Sn\n0.250000 0.250000 0.250000 Sn\n0.491759 0.857914 0.158567 Sn\n0.491759 0.491759 0.158567 Sn\n0.857914 0.491759 0.158567 Sn\n0.491759 0.158567 0.857914 Sn\n0.857914 0.158567 0.491759 Sn\n0.491759 0.158567 0.491759 Sn\n0.158567 0.491759 0.491759 Sn\n0.158567 0.857914 0.491759 Sn\n0.158567 0.491759 0.857914 Sn\n0.857914 0.491759 0.491759 Sn\n0.491759 0.491759 0.857914 Sn\n0.491759 0.857914 0.491759 Sn\n0.750000 0.750000 0.750000 Sn\n0.753584 0.753584 0.246416 Rh\n0.246416 0.753584 0.246416 Rh\n0.753584 0.246416 0.246416 Rh\n0.246416 0.246416 0.753584 Rh\n0.753584 0.246416 0.753584 Rh\n0.246416 0.753584 0.753584 Rh\n",
"nsites": 29,
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"elements": [
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"Sn",
"Rh"
],
"chemical_system": "Rh-Sn-Tb",
"density": 8.542771780724637,
"density_atomic": 0.042039865302283305,
"volume": 689.8214300040806,
"volume_molar": 14.324833623272625,
"formula_full": "Tb5 Sn18 Rh6",
"formula_reduced": "Tb5(Sn3Rh)6",
"formula_anonymous": "A5B6C18",
"energy": -155.21581013,
"energy_per_atom": -5.352269314827586,
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},
{
"id": "mp-1041853",
"created_at": "2022-09-04T14:42:25.442373Z",
"structure_string": "Y2 Cr6 F30\n1.0\n12.109150 0.000000 0.000000\n0.000000 6.401766 0.000000\n0.000000 2.321042 8.732271\nY Cr F\n2 6 30\ndirect\n0.750000 0.441389 0.761670 Y\n0.250000 0.558611 0.238330 Y\n0.500000 0.000000 0.500000 Cr\n0.498856 0.009090 0.163989 Cr\n0.501144 0.990910 0.836011 Cr\n0.000000 0.000000 0.500000 Cr\n0.001144 0.009090 0.163989 Cr\n0.998856 0.990910 0.836011 Cr\n0.750000 0.632098 0.546633 F\n0.750000 0.634491 0.222589 F\n0.750000 0.640370 0.903680 F\n0.250000 0.367902 0.453367 F\n0.250000 0.359630 0.096320 F\n0.250000 0.365509 0.777411 F\n0.420315 0.112382 0.648767 F\n0.414424 0.120275 0.316255 F\n0.416881 0.114340 0.975049 F\n0.579685 0.887618 0.351233 F\n0.583119 0.885660 0.024951 F\n0.585576 0.879725 0.683745 F\n0.083586 0.764684 0.539336 F\n0.102030 0.764925 0.209167 F\n0.081126 0.751692 0.879796 F\n0.916414 0.235316 0.460664 F\n0.918874 0.248308 0.120204 F\n0.897970 0.235075 0.790833 F\n0.583586 0.235316 0.460664 F\n0.581126 0.248308 0.120204 F\n0.602030 0.235075 0.790833 F\n0.416414 0.764684 0.539336 F\n0.397970 0.764925 0.209167 F\n0.418874 0.751692 0.879796 F\n0.079685 0.112382 0.648767 F\n0.085576 0.120275 0.316255 F\n0.083119 0.114340 0.975049 F\n0.920315 0.887618 0.351233 F\n0.916881 0.885660 0.024951 F\n0.914424 0.879725 0.683745 F\n",
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],
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"volume": 676.9251655397445,
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"formula_full": "Y2 Cr6 F30",
"formula_reduced": "YCr3F15",
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},
{
"id": "mp-753505",
"created_at": "2022-09-04T14:42:25.443158Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n-0.000055 5.974362 -0.000209\n0.000055 -0.000284 8.178672\n5.974196 -0.000055 0.000039\nLi Ti Co O\n4 4 4 16\ndirect\n0.227506 0.000003 0.000018 Li\n0.772491 0.500021 0.999991 Li\n0.000002 0.249974 0.227515 Li\n0.999974 0.750001 0.772494 Li\n0.499975 0.250009 0.221324 Ti\n0.221459 0.999979 0.499989 Ti\n0.778540 0.500033 0.500017 Ti\n0.500005 0.749981 0.778605 Ti\n0.257630 0.375013 0.742385 Co\n0.742360 0.124993 0.742374 Co\n0.257542 0.624990 0.257523 Co\n0.742446 0.875006 0.257534 Co\n0.267384 0.259530 0.011711 O\n0.732639 0.240485 0.011703 O\n0.011605 0.990496 0.267427 O\n0.988406 0.509509 0.267469 O\n0.011645 0.009470 0.732583 O\n0.988356 0.490530 0.732568 O\n0.267437 0.740480 0.988377 O\n0.732613 0.759501 0.988373 O\n0.483453 0.010434 0.264363 O\n0.516535 0.489563 0.264340 O\n0.264353 0.239530 0.483479 O\n0.735654 0.260475 0.483494 O\n0.264326 0.760493 0.516527 O\n0.735650 0.739502 0.516541 O\n0.516498 0.510445 0.735635 O\n0.483518 0.989556 0.735641 O\n",
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"O"
],
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"density_atomic": 0.09591891108081875,
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"formula_full": "Li4 Ti4 Co4 O16",
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"spacegroup": 95
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{
"id": "mp-1245246",
"created_at": "2022-09-04T14:42:25.443581Z",
"structure_string": "Zn50 S50\n1.0\n13.690060 -0.122279 -0.338751\n-0.110739 13.564430 -0.115909\n-0.291043 -0.137266 12.539369\nZn S\n50 50\ndirect\n0.706497 0.046780 0.576804 Zn\n0.080580 0.532889 0.685614 Zn\n0.927127 0.208865 0.982535 Zn\n0.604485 0.438256 0.596622 Zn\n0.017615 0.053440 0.546222 Zn\n0.549766 0.011480 0.442914 Zn\n0.772994 0.542063 0.294706 Zn\n0.496306 0.820751 0.293151 Zn\n0.503974 0.264568 0.683118 Zn\n0.868973 0.001194 0.163287 Zn\n0.967142 0.470762 0.526656 Zn\n0.467301 0.947889 0.111031 Zn\n0.003894 0.520994 0.279088 Zn\n0.911356 0.230796 0.700937 Zn\n0.431803 0.721124 0.539317 Zn\n0.626516 0.595318 0.012727 Zn\n0.184997 0.955328 0.804844 Zn\n0.218392 0.007103 0.211880 Zn\n0.202562 0.159303 0.092488 Zn\n0.259905 0.512679 0.207424 Zn\n0.039076 0.466320 0.877798 Zn\n0.396519 0.119880 0.901412 Zn\n0.664103 0.319691 0.357153 Zn\n0.738031 0.000183 0.869138 Zn\n0.480597 0.853553 0.932865 Zn\n0.104952 0.738815 0.038870 Zn\n0.514430 0.968111 0.698739 Zn\n0.493273 0.524599 0.330185 Zn\n0.889068 0.269954 0.285684 Zn\n0.281659 0.318485 0.888078 Zn\n0.025110 0.866485 0.392613 Zn\n0.832852 0.831350 0.661060 Zn\n0.107799 0.142045 0.270079 Zn\n0.444549 0.377263 0.108604 Zn\n0.756753 0.299958 0.881604 Zn\n0.315713 0.874179 0.028794 Zn\n0.705572 0.955542 0.367696 Zn\n0.946638 0.406165 0.709082 Zn\n0.272531 0.819238 0.704793 Zn\n0.880000 0.389089 0.017712 Zn\n0.687456 0.652041 0.780797 Zn\n0.695297 0.815370 0.067731 Zn\n0.357438 0.455898 0.613470 Zn\n0.113689 0.732206 0.284824 Zn\n0.155390 0.265958 0.593054 Zn\n0.365291 0.613119 0.940609 Zn\n0.854475 0.744691 0.211870 Zn\n0.927177 0.665853 0.845208 Zn\n0.055954 0.698462 0.468607 Zn\n0.085202 0.819890 0.713227 Zn\n0.613580 0.902881 0.200433 S\n0.356238 0.220024 0.758834 S\n0.403755 0.956382 0.360164 S\n0.626453 0.217817 0.216039 S\n0.210039 0.414194 0.672916 S\n0.251009 0.026162 0.957219 S\n0.858689 0.569466 0.973788 S\n0.728513 0.515319 0.893861 S\n0.835705 0.139032 0.839693 S\n0.152645 0.682108 0.626950 S\n0.028692 0.795203 0.886217 S\n0.612888 0.747633 0.916755 S\n0.068167 0.384698 0.045157 S\n0.475752 0.539532 0.048104 S\n0.909679 0.599166 0.418558 S\n0.860313 0.895667 0.308034 S\n0.532246 0.011436 0.878953 S\n0.215274 0.582571 0.042591 S\n0.428117 0.606376 0.678821 S\n0.603861 0.270796 0.954269 S\n0.649123 0.479409 0.400096 S\n0.576735 0.607962 0.636908 S\n0.071574 0.152745 0.685686 S\n0.862946 0.423735 0.206278 S\n0.352855 0.241059 0.040920 S\n0.972027 0.888057 0.588879 S\n0.436798 0.682221 0.362571 S\n0.774371 0.188039 0.389532 S\n0.612691 0.331933 0.103409 S\n0.829861 0.667882 0.691491 S\n0.232705 0.495250 0.894955 S\n0.100302 0.252256 0.963834 S\n0.392226 0.056167 0.232525 S\n0.946920 0.151591 0.165843 S\n0.845617 0.136439 0.536092 S\n0.152741 0.276543 0.401695 S\n0.395741 0.873786 0.600854 S\n0.704290 0.663693 0.183577 S\n0.669846 0.319248 0.703444 S\n0.109775 0.015739 0.398300 S\n0.378002 0.411642 0.270620 S\n0.206677 0.836333 0.165956 S\n0.164274 0.572745 0.336630 S\n0.334275 0.766510 0.875822 S\n0.700674 0.921812 0.701600 S\n0.990553 0.670353 0.153737 S\n0.460395 0.360420 0.529678 S\n0.020554 0.352002 0.384105 S\n0.546499 0.105890 0.594561 S\n0.815628 0.918916 0.011387 S\n",
"nsites": 100,
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},
{
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{
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"structure_string": "Rb8 P4 H16 Se12 O8\n1.0\n7.702627 0.000000 0.000000\n0.000000 9.969759 0.000000\n0.000000 0.000000 12.683113\nRb P H Se O\n8 4 16 12 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.396254 0.157789 Rb\n0.500000 0.603746 0.842211 Rb\n0.000000 0.896254 0.342211 Rb\n0.000000 0.103746 0.657789 Rb\n0.000000 0.384430 0.008199 P\n0.000000 0.615570 0.991801 P\n0.500000 0.884430 0.491801 P\n0.500000 0.115570 0.508199 P\n0.797047 0.850103 0.808222 H\n0.797047 0.149897 0.191778 H\n0.702953 0.350103 0.691778 H\n0.702953 0.649897 0.308222 H\n0.202953 0.149897 0.191778 H\n0.202953 0.850103 0.808222 H\n0.297047 0.649897 0.308222 H\n0.297047 0.350103 0.691778 H\n0.679427 0.969353 0.768579 H\n0.679427 0.030647 0.231421 H\n0.820573 0.469353 0.731421 H\n0.820573 0.530647 0.268579 H\n0.320573 0.030647 0.231421 H\n0.320573 0.969353 0.768579 H\n0.179427 0.530647 0.268579 H\n0.179427 0.469353 0.731421 H\n0.237782 0.311090 0.932110 Se\n0.237782 0.688910 0.067890 Se\n0.262218 0.811090 0.567890 Se\n0.262218 0.188910 0.432110 Se\n0.762218 0.688910 0.067890 Se\n0.762218 0.311090 0.932110 Se\n0.737782 0.188910 0.432110 Se\n0.737782 0.811090 0.567890 Se\n0.000000 0.347694 0.182581 Se\n0.000000 0.652306 0.817419 Se\n0.500000 0.847694 0.317419 Se\n0.500000 0.152306 0.682581 Se\n0.745036 0.936108 0.830339 O\n0.745036 0.063892 0.169661 O\n0.754964 0.436108 0.669661 O\n0.754964 0.563892 0.330339 O\n0.254964 0.063892 0.169661 O\n0.254964 0.936108 0.830339 O\n0.245036 0.563892 0.330339 O\n0.245036 0.436108 0.669661 O\n",
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"formula_full": "Rb8 P4 H16 Se12 O8",
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{
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"structure_string": "K4 Na8 Ni4 O8\n1.0\n-0.000055 0.000450 -6.279651\n10.554624 -3.150535 -3.139508\n0.000002 -6.301513 0.000452\nK Na Ni O\n4 8 4 8\ndirect\n0.973024 0.553952 0.973024 K\n0.473026 0.553950 0.473026 K\n0.723022 0.053954 0.223023 K\n0.223021 0.053958 0.723022 K\n0.117321 0.765326 0.117323 Na\n0.617353 0.765326 0.617350 Na\n0.867325 0.265332 0.367337 Na\n0.367343 0.265332 0.867330 Na\n0.617353 0.765326 0.117323 Na\n0.117322 0.765326 0.617351 Na\n0.367344 0.265331 0.367337 Na\n0.867326 0.265332 0.867330 Na\n0.753363 0.993274 0.753364 Ni\n0.503364 0.493274 0.003364 Ni\n0.253363 0.993278 0.253362 Ni\n0.003360 0.493279 0.503362 Ni\n0.838406 0.823188 0.838406 O\n0.338359 0.823282 0.338358 O\n0.588401 0.323197 0.088401 O\n0.088376 0.323255 0.588373 O\n0.918222 0.663546 0.418225 O\n0.418185 0.663628 0.918186 O\n0.668182 0.163637 0.668181 O\n0.168236 0.163521 0.168239 O\n",
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"structure_string": "Lu3 Mg3 Tl3\n1.0\n3.735872 -6.470721 0.000000\n3.735872 6.470721 0.000000\n0.000000 0.000000 4.624998\nLu Mg Tl\n3 3 3\ndirect\n0.573530 0.000000 0.000000 Lu\n0.000000 0.573530 0.000000 Lu\n0.426470 0.426470 0.000000 Lu\n0.245931 0.000000 0.500000 Mg\n0.000000 0.245931 0.500000 Mg\n0.754069 0.754069 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.666667 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
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{
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"structure_string": "Mg12 Zn2 Sb2\n1.0\n5.295008 0.000000 0.000000\n0.000000 6.149610 0.000000\n0.000000 0.000000 10.866868\nMg Zn Sb\n12 2 2\ndirect\n0.000000 0.249675 0.084388 Mg\n0.000000 0.750325 0.084388 Mg\n0.000000 0.000000 0.332443 Mg\n0.500000 0.745579 0.411096 Mg\n0.500000 0.254421 0.411096 Mg\n0.500000 0.000000 0.165941 Mg\n0.000000 0.749675 0.584388 Mg\n0.000000 0.250325 0.584388 Mg\n0.000000 0.500000 0.832443 Mg\n0.500000 0.245579 0.911096 Mg\n0.500000 0.754421 0.911096 Mg\n0.500000 0.500000 0.665941 Mg\n0.000000 0.500000 0.349132 Zn\n0.000000 0.000000 0.849132 Zn\n0.500000 0.500000 0.161516 Sb\n0.500000 0.000000 0.661516 Sb\n",
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}
]
}