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{
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"results": [
{
"id": "mp-1193223",
"created_at": "2022-09-04T14:48:22.196328Z",
"structure_string": "Ba4 Tb8 S16\n1.0\n4.084064 0.000000 0.000000\n0.000000 12.360346 0.000000\n0.000000 0.000000 14.634571\nBa Tb S\n4 8 16\ndirect\n0.250000 0.756784 0.338625 Ba\n0.250000 0.256784 0.161375 Ba\n0.750000 0.243216 0.661375 Ba\n0.750000 0.743216 0.838625 Ba\n0.250000 0.432356 0.390758 Tb\n0.250000 0.932356 0.109242 Tb\n0.750000 0.567644 0.609242 Tb\n0.750000 0.067644 0.890758 Tb\n0.250000 0.420624 0.898483 Tb\n0.250000 0.920624 0.601517 Tb\n0.750000 0.579376 0.101517 Tb\n0.750000 0.079376 0.398483 Tb\n0.250000 0.206695 0.834916 S\n0.250000 0.706695 0.665084 S\n0.750000 0.793305 0.165084 S\n0.750000 0.293305 0.334916 S\n0.250000 0.124484 0.523476 S\n0.250000 0.624484 0.976524 S\n0.750000 0.875516 0.476524 S\n0.750000 0.375516 0.023476 S\n0.250000 0.023272 0.283287 S\n0.250000 0.523272 0.216713 S\n0.750000 0.976728 0.716713 S\n0.750000 0.476728 0.783287 S\n0.250000 0.419734 0.576882 S\n0.250000 0.919734 0.923118 S\n0.750000 0.580266 0.423118 S\n0.750000 0.080266 0.076882 S\n",
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"formula_full": "Ba4 Tb8 S16",
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"spacegroup": 62
},
{
"id": "mp-4001",
"created_at": "2022-09-04T14:40:08.001463Z",
"structure_string": "Ba2 Ta2 S6\n1.0\n3.472610 -6.014736 0.000000\n3.472610 6.014736 0.000000\n0.000000 0.000000 5.752805\nBa Ta S\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.169742 0.830258 0.250000 S\n0.169742 0.339483 0.250000 S\n0.660517 0.830258 0.250000 S\n0.830258 0.169742 0.750000 S\n0.830258 0.660517 0.750000 S\n0.339483 0.169742 0.750000 S\n",
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"volume": 240.3157475106972,
"volume_molar": 14.472152583540382,
"formula_full": "Ba2 Ta2 S6",
"formula_reduced": "BaTaS3",
"formula_anonymous": "ABC3",
"energy": -70.22248309,
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"updated_at": "2021-11-28T01:34:47.751000Z",
"spacegroup": 194
},
{
"id": "mp-29354",
"created_at": "2022-09-04T14:40:38.991904Z",
"structure_string": "Ba9 Ta6 S24\n1.0\n6.939312 0.000000 0.000000\n0.000000 12.155930 0.000000\n0.000000 4.191116 12.040260\nBa Ta S\n9 6 24\ndirect\n0.000000 0.500000 0.000000 Ba\n0.000000 0.953025 0.691100 Ba\n0.000000 0.046975 0.308900 Ba\n0.500000 0.722028 0.343544 Ba\n0.500000 0.277972 0.656456 Ba\n0.000000 0.594784 0.635394 Ba\n0.500000 0.183449 0.035822 Ba\n0.500000 0.816551 0.964178 Ba\n0.000000 0.405216 0.364606 Ba\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.730211 0.172456 Ta\n0.000000 0.269789 0.827544 Ta\n0.500000 0.734070 0.675688 Ta\n0.500000 0.265930 0.324312 Ta\n0.751742 0.687259 0.800933 S\n0.751742 0.312741 0.199067 S\n0.248258 0.312741 0.199067 S\n0.248258 0.687259 0.800933 S\n0.744459 0.616864 0.152737 S\n0.744459 0.383136 0.847263 S\n0.255541 0.383136 0.847263 S\n0.255541 0.616864 0.152737 S\n0.744604 0.848002 0.515882 S\n0.744604 0.151998 0.484118 S\n0.255396 0.151998 0.484118 S\n0.255396 0.848002 0.515882 S\n0.759395 0.907734 0.145227 S\n0.759395 0.092266 0.854773 S\n0.240605 0.092266 0.854773 S\n0.500000 0.942819 0.700573 S\n0.500000 0.057181 0.299427 S\n0.000000 0.675401 0.367616 S\n0.000000 0.324599 0.632384 S\n0.500000 0.579544 0.603971 S\n0.500000 0.420456 0.396029 S\n0.000000 0.822428 0.953904 S\n0.000000 0.177572 0.046096 S\n0.240605 0.907734 0.145227 S\n",
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"volume": 1015.6415746643655,
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"formula_full": "Ba9 Ta6 S24",
"formula_reduced": "Ba3(TaS4)2",
"formula_anonymous": "A2B3C8",
"energy": -259.63649192,
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"updated_at": "2021-11-28T01:35:03.614000Z",
"spacegroup": 10
},
{
"id": "mp-676889",
"created_at": "2022-09-04T14:47:03.296978Z",
"structure_string": "Ba11 Ta6 S26\n1.0\n-6.918142 0.000000 0.000000\n-0.091890 -12.084318 0.000000\n3.448347 2.031748 13.967464\nBa Ta S\n11 6 26\ndirect\n0.901642 0.964579 0.791402 Ba\n0.695816 0.896512 0.391306 Ba\n0.432655 0.832114 0.001373 Ba\n0.389328 0.465087 0.791559 Ba\n0.197328 0.399381 0.391556 Ba\n0.985524 0.370665 0.002824 Ba\n0.804953 0.605663 0.610170 Ba\n0.597927 0.532588 0.210241 Ba\n0.478776 0.174286 0.996473 Ba\n0.302377 0.098606 0.608709 Ba\n0.108961 0.036465 0.208144 Ba\n0.373393 0.788074 0.734953 Ta\n0.253583 0.747588 0.499561 Ta\n0.117750 0.716488 0.265258 Ta\n0.859155 0.289036 0.731487 Ta\n0.753986 0.248841 0.499145 Ta\n0.633623 0.210930 0.265885 Ta\n0.655904 0.717384 0.820995 S\n0.143980 0.718321 0.808576 S\n0.417626 0.969181 0.818759 S\n0.303069 0.605115 0.605296 S\n0.546011 0.849823 0.606842 S\n0.059772 0.851783 0.605966 S\n0.447597 0.651596 0.398780 S\n0.191727 0.894135 0.394498 S\n0.950655 0.655077 0.396127 S\n0.096073 0.529286 0.199193 S\n0.353652 0.783377 0.195760 S\n0.831425 0.782341 0.179546 S\n0.157628 0.219987 0.807733 S\n0.662135 0.218836 0.818126 S\n0.897241 0.472766 0.806727 S\n0.799226 0.104776 0.603960 S\n0.046303 0.348284 0.602191 S\n0.553234 0.346569 0.603018 S\n0.942571 0.149738 0.393225 S\n0.454651 0.149800 0.392843 S\n0.698175 0.394288 0.394144 S\n0.599332 0.030941 0.180544 S\n0.841848 0.279461 0.181923 S\n0.336851 0.282188 0.189027 S\n0.493097 0.434990 0.000319 S\n0.107837 0.026155 0.999539 S\n",
"nsites": 43,
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"elements": [
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"Ta",
"S"
],
"chemical_system": "Ba-S-Ta",
"density": 4.877651674418693,
"density_atomic": 0.03682470510493893,
"volume": 1167.694347516522,
"volume_molar": 16.353534245118258,
"formula_full": "Ba11 Ta6 S26",
"formula_reduced": "Ba11(Ta3S13)2",
"formula_anonymous": "A6B11C26",
"energy": -280.16046489,
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"updated_at": "2021-11-28T01:37:49.058000Z",
"spacegroup": 1
},
{
"id": "mp-13593",
"created_at": "2022-09-04T14:42:20.896376Z",
"structure_string": "Ba8 Zn8 Sn8 S32\n1.0\n0.000000 10.854786 11.199618\n6.428670 0.000000 11.199618\n6.428670 10.854786 0.000000\nBa Zn Sn S\n8 8 8 32\ndirect\n0.246044 0.750701 0.252432 Ba\n0.750823 0.252432 0.750701 Ba\n0.997568 0.499177 0.003956 Ba\n0.499299 0.003956 0.499177 Ba\n0.249767 0.750233 0.750233 Ba\n0.499767 0.000233 0.000233 Ba\n0.747322 0.252678 0.252678 Ba\n0.997322 0.502678 0.502678 Ba\n0.336719 0.412761 0.517360 Zn\n0.837239 0.913281 0.516840 Zn\n0.732640 0.516840 0.913281 Zn\n0.733160 0.517360 0.412761 Zn\n0.265043 0.484425 0.014257 Zn\n0.236275 0.014257 0.484425 Zn\n0.235743 0.013725 0.984957 Zn\n0.765575 0.984957 0.013725 Zn\n0.904820 0.845012 0.236118 Sn\n0.984126 0.764407 0.739837 Sn\n0.485593 0.265874 0.738370 Sn\n0.510163 0.738370 0.265874 Sn\n0.014050 0.236118 0.845012 Sn\n0.404988 0.345180 0.235950 Sn\n0.013882 0.235950 0.345180 Sn\n0.511630 0.739837 0.764407 Sn\n0.451941 0.459331 0.297708 S\n0.791021 0.297708 0.459331 S\n0.952292 0.458979 0.798059 S\n0.790669 0.798059 0.458979 S\n0.454056 0.956703 0.295576 S\n0.293666 0.295576 0.956703 S\n0.954424 0.956334 0.795944 S\n0.293297 0.795944 0.956334 S\n0.186841 0.561215 0.718670 S\n0.533274 0.718670 0.561215 S\n0.531330 0.716726 0.063159 S\n0.688785 0.063159 0.716726 S\n0.222080 0.526323 0.215038 S\n0.036559 0.215038 0.526323 S\n0.034962 0.213441 0.027920 S\n0.723677 0.027920 0.213441 S\n0.066547 0.681892 0.032382 S\n0.219179 0.032382 0.681892 S\n0.217618 0.030821 0.183453 S\n0.568108 0.183453 0.030821 S\n0.016987 0.731196 0.535991 S\n0.715826 0.535991 0.731196 S\n0.714009 0.534174 0.233013 S\n0.518804 0.233013 0.534174 S\n0.453277 0.458234 0.798432 S\n0.290057 0.798432 0.458234 S\n0.451568 0.959943 0.796723 S\n0.791766 0.796723 0.959943 S\n0.291906 0.296254 0.457436 S\n0.954404 0.457436 0.296254 S\n0.792564 0.295596 0.958094 S\n0.953746 0.958094 0.295596 S\n",
"nsites": 56,
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"elements": [
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"S"
],
"chemical_system": "Ba-S-Sn-Zn",
"density": 3.8220130198927453,
"density_atomic": 0.035827163258241194,
"volume": 1563.0598380439324,
"volume_molar": 16.80886850179172,
"formula_full": "Ba8 Zn8 Sn8 S32",
"formula_reduced": "BaZnSnS4",
"formula_anonymous": "ABCD4",
"energy": -264.40826981,
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"updated_at": "2021-11-28T01:35:47.711000Z",
"spacegroup": 43
},
{
"id": "mp-1195594",
"created_at": "2022-09-04T14:42:26.064798Z",
"structure_string": "Ba64 Sn32 S120\n1.0\n0.000000 8.669573 0.000000\n0.000000 0.000000 25.747455\n29.130995 0.000000 0.000000\nBa Sn S\n64 32 120\ndirect\n0.066602 0.728266 0.479747 Ba\n0.933398 0.228266 0.520253 Ba\n0.066602 0.228266 0.020253 Ba\n0.933398 0.728266 0.979747 Ba\n0.945664 0.999455 0.130741 Ba\n0.054336 0.499455 0.869259 Ba\n0.945664 0.499455 0.369259 Ba\n0.054336 0.999455 0.630741 Ba\n0.793782 0.818603 0.118168 Ba\n0.206218 0.318603 0.881832 Ba\n0.793782 0.318603 0.381832 Ba\n0.206218 0.818603 0.618168 Ba\n0.554040 0.898260 0.480854 Ba\n0.445960 0.398260 0.519146 Ba\n0.554040 0.398260 0.019146 Ba\n0.445960 0.898260 0.980854 Ba\n0.084765 0.549730 0.225916 Ba\n0.915235 0.049730 0.774084 Ba\n0.084765 0.049730 0.274084 Ba\n0.915235 0.549730 0.725916 Ba\n0.949713 0.717713 0.252926 Ba\n0.050287 0.217713 0.747074 Ba\n0.949713 0.217713 0.247074 Ba\n0.050287 0.717713 0.752926 Ba\n0.422802 0.632225 0.125114 Ba\n0.577198 0.132225 0.874886 Ba\n0.422802 0.132225 0.374886 Ba\n0.577198 0.632225 0.625114 Ba\n0.909740 0.846000 0.368266 Ba\n0.090260 0.346000 0.631734 Ba\n0.909740 0.346000 0.131734 Ba\n0.090260 0.846000 0.868266 Ba\n0.448283 0.915866 0.257129 Ba\n0.551717 0.415866 0.742871 Ba\n0.448283 0.415866 0.242871 Ba\n0.551717 0.915866 0.757129 Ba\n0.291331 0.818140 0.127084 Ba\n0.708669 0.318140 0.872916 Ba\n0.291331 0.318140 0.372916 Ba\n0.708669 0.818140 0.627084 Ba\n0.564963 0.084673 0.223205 Ba\n0.435037 0.584673 0.776795 Ba\n0.564963 0.584673 0.276795 Ba\n0.435037 0.084673 0.723205 Ba\n0.395661 0.785641 0.362793 Ba\n0.604339 0.285641 0.637207 Ba\n0.395661 0.285641 0.137207 Ba\n0.604339 0.785641 0.862793 Ba\n0.354093 0.577635 0.476620 Ba\n0.645907 0.077635 0.523380 Ba\n0.354093 0.077635 0.023380 Ba\n0.645907 0.577635 0.976620 Ba\n0.746492 0.664594 0.393260 Ba\n0.253508 0.164594 0.606740 Ba\n0.746492 0.164594 0.106740 Ba\n0.253508 0.664594 0.893260 Ba\n0.153069 0.040059 0.486193 Ba\n0.846931 0.540059 0.513807 Ba\n0.153069 0.540059 0.013807 Ba\n0.846931 0.040059 0.986193 Ba\n0.752045 0.003296 0.361487 Ba\n0.247955 0.503296 0.638513 Ba\n0.752045 0.503296 0.138513 Ba\n0.247955 0.003296 0.861487 Ba\n0.428070 0.978106 0.125575 Sn\n0.571930 0.478106 0.874425 Sn\n0.428070 0.478106 0.374425 Sn\n0.571930 0.978106 0.625575 Sn\n0.567441 0.734920 0.493546 Sn\n0.432559 0.234920 0.506454 Sn\n0.567441 0.234920 0.006454 Sn\n0.432559 0.734920 0.993546 Sn\n0.920494 0.902177 0.242798 Sn\n0.079506 0.402177 0.757202 Sn\n0.920494 0.402177 0.257202 Sn\n0.079506 0.902177 0.742798 Sn\n0.432099 0.730218 0.237701 Sn\n0.567901 0.230218 0.762299 Sn\n0.432099 0.230218 0.262299 Sn\n0.567901 0.730218 0.737701 Sn\n0.912185 0.650074 0.122412 Sn\n0.087815 0.150074 0.877588 Sn\n0.912185 0.150074 0.377588 Sn\n0.087815 0.650074 0.622412 Sn\n0.060456 0.887511 0.495841 Sn\n0.939544 0.387511 0.504159 Sn\n0.060456 0.387511 0.004159 Sn\n0.939544 0.887511 0.995841 Sn\n0.164359 0.637393 0.357223 Sn\n0.835641 0.137393 0.642777 Sn\n0.164359 0.137393 0.142777 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"spacegroup": 14
}
]
}