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{
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{
"id": "mp-1080529",
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"structure_string": "Sr2 Ti2 S6\n1.0\n3.311194 -5.735156 0.000000\n3.311194 5.735156 0.000000\n0.000000 0.000000 5.812368\nSr Ti S\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.169667 0.830333 0.250000 S\n0.169667 0.339333 0.250000 S\n0.660667 0.830333 0.250000 S\n0.830333 0.169667 0.750000 S\n0.830333 0.660667 0.750000 S\n0.339333 0.169667 0.750000 S\n",
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{
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{
"id": "mp-532315",
"created_at": "2022-09-04T14:44:58.758432Z",
"structure_string": "Sr17 Ta10 S42\n1.0\n12.319033 0.000000 0.000000\n-1.360103 12.285607 0.000000\n-1.401686 -1.527556 12.199122\nSr Ta S\n17 10 42\ndirect\n0.078555 0.937706 0.700782 Sr\n0.046017 0.270981 0.900833 Sr\n0.049912 0.418125 0.286635 Sr\n0.268149 0.903434 0.041531 Sr\n0.366506 0.730659 0.603158 Sr\n0.285087 0.053977 0.421530 Sr\n0.370053 0.606700 0.233061 Sr\n0.418402 0.285749 0.051652 Sr\n0.580386 0.718108 0.950655 Sr\n0.589804 0.367584 0.733068 Sr\n0.715697 0.952168 0.581083 Sr\n0.608783 0.238736 0.366609 Sr\n0.702180 0.076476 0.937527 Sr\n0.731433 0.599470 0.369231 Sr\n0.951647 0.574680 0.714860 Sr\n0.938266 0.699297 0.073609 Sr\n0.905124 0.044017 0.269324 Sr\n0.042746 0.721901 0.380302 Ta\n0.219250 0.544871 0.883702 Ta\n0.168567 0.167248 0.165272 Ta\n0.347858 0.355528 0.364472 Ta\n0.382732 0.040949 0.722187 Ta\n0.544472 0.884508 0.219289 Ta\n0.667062 0.666220 0.666820 Ta\n0.854673 0.853996 0.853254 Ta\n0.721541 0.382235 0.042675 Ta\n0.884205 0.220190 0.546372 Ta\n0.037147 0.814684 0.895221 S\n0.048493 0.519468 0.942113 S\n0.974897 0.576477 0.460987 S\n0.002982 0.336381 0.669417 S\n0.123460 0.987197 0.209153 S\n0.125146 0.656187 0.233976 S\n0.168756 0.839501 0.500562 S\n0.195551 0.607176 0.717723 S\n0.210247 0.122639 0.984993 S\n0.167771 0.242428 0.369682 S\n0.279039 0.378086 0.865379 S\n0.237920 0.123422 0.658993 S\n0.313467 0.891107 0.798139 S\n0.240339 0.374419 0.165950 S\n0.293820 0.519419 0.434139 S\n0.375650 0.859353 0.277500 S\n0.338648 0.671343 0.004678 S\n0.375678 0.164892 0.241135 S\n0.438112 0.289674 0.513405 S\n0.506766 0.590623 0.728781 S\n0.461498 0.974020 0.573922 S\n0.503208 0.167776 0.840910 S\n0.520071 0.943650 0.050724 S\n0.587584 0.726498 0.505696 S\n0.511016 0.433025 0.287341 S\n0.648247 0.858004 0.780269 S\n0.602247 0.714505 0.197089 S\n0.574542 0.463501 0.977412 S\n0.781321 0.648607 0.856158 S\n0.711428 0.198405 0.600323 S\n0.658331 0.234593 0.124559 S\n0.723405 0.503799 0.587438 S\n0.669674 0.004735 0.337792 S\n0.795969 0.313929 0.892743 S\n0.857240 0.779445 0.649039 S\n0.811411 0.891850 0.035332 S\n0.892805 0.797496 0.310796 S\n0.838981 0.502956 0.169030 S\n0.860647 0.278811 0.376482 S\n0.893398 0.035880 0.811363 S\n0.942353 0.049727 0.520886 S\n0.986329 0.207500 0.120977 S\n",
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"formula_full": "Sr17 Ta10 S42",
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"spacegroup": 1
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{
"id": "mp-531358",
"created_at": "2022-09-04T14:40:56.108933Z",
"structure_string": "Sr17 Ta10 S42\n1.0\n12.334762 0.000000 0.000000\n-1.455682 12.256351 0.000000\n-1.363313 -1.608549 12.198725\nSr Ta S\n17 10 42\ndirect\n0.942548 0.702588 0.078120 Sr\n0.276384 0.911490 0.042249 Sr\n0.373804 0.605907 0.231572 Sr\n0.914969 0.048869 0.271912 Sr\n0.052456 0.417990 0.287132 Sr\n0.739647 0.604305 0.373388 Sr\n0.611119 0.238182 0.368343 Sr\n0.284236 0.055157 0.420178 Sr\n0.716285 0.953714 0.585085 Sr\n0.372335 0.737765 0.602542 Sr\n0.952573 0.584182 0.717200 Sr\n0.240316 0.373482 0.612118 Sr\n0.079108 0.944520 0.705430 Sr\n0.602690 0.372472 0.744486 Sr\n0.582032 0.711399 0.953689 Sr\n0.041287 0.274853 0.908504 Sr\n0.702286 0.081149 0.946054 Sr\n0.717519 0.384216 0.050002 Ta\n0.549890 0.884505 0.221696 Ta\n0.177067 0.171403 0.159101 Ta\n0.355021 0.353699 0.352922 Ta\n0.048146 0.722698 0.384026 Ta\n0.885493 0.221533 0.548269 Ta\n0.668110 0.667485 0.668253 Ta\n0.854749 0.856562 0.856998 Ta\n0.386591 0.047430 0.720909 Ta\n0.219312 0.549546 0.883807 Ta\n0.816467 0.894769 0.039297 S\n0.526342 0.940718 0.052321 S\n0.339456 0.675474 0.005246 S\n0.991845 0.211955 0.126093 S\n0.840348 0.506904 0.173194 S\n0.661820 0.236160 0.133488 S\n0.606334 0.714017 0.200593 S\n0.130073 0.990560 0.208038 S\n0.245750 0.374939 0.170530 S\n0.900393 0.800202 0.315514 S\n0.380317 0.860824 0.278491 S\n0.129833 0.656778 0.237173 S\n0.375254 0.170708 0.244748 S\n0.520717 0.444367 0.309608 S\n0.861956 0.280524 0.380634 S\n0.675602 0.005832 0.340328 S\n0.979683 0.577012 0.465074 S\n0.165538 0.245935 0.383640 S\n0.291967 0.517802 0.436363 S\n0.589928 0.727098 0.507349 S\n0.172068 0.842257 0.505994 S\n0.464479 0.978101 0.572411 S\n0.943409 0.051859 0.523579 S\n0.726968 0.505633 0.589941 S\n0.437195 0.290502 0.516177 S\n0.858050 0.783241 0.649423 S\n0.714643 0.200265 0.603809 S\n0.238864 0.130380 0.658635 S\n0.504966 0.587885 0.725939 S\n0.649283 0.856332 0.784015 S\n0.198341 0.605715 0.713079 S\n0.005736 0.341208 0.673659 S\n0.316329 0.898069 0.797639 S\n0.782186 0.649492 0.857004 S\n0.892907 0.038893 0.815192 S\n0.508786 0.168952 0.837472 S\n0.795635 0.316202 0.900126 S\n0.276605 0.383077 0.862357 S\n0.037577 0.815342 0.893284 S\n0.573302 0.464872 0.983285 S\n0.049383 0.524366 0.943194 S\n0.202992 0.122678 0.980782 S\n",
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{
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{
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{
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{
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"structure_string": "Zr4 Sn4 S12\n1.0\n3.753871 0.000000 0.000000\n0.000000 9.572513 0.000000\n0.000000 0.000000 14.151665\nZr Sn S\n4 4 12\ndirect\n0.250000 0.157587 0.952584 Zr\n0.750000 0.842413 0.047416 Zr\n0.250000 0.657587 0.547416 Zr\n0.750000 0.342413 0.452584 Zr\n0.750000 0.444468 0.834042 Sn\n0.250000 0.555532 0.165958 Sn\n0.750000 0.944468 0.665958 Sn\n0.250000 0.055532 0.334042 Sn\n0.250000 0.010635 0.106569 S\n0.750000 0.989365 0.893431 S\n0.250000 0.510635 0.393431 S\n0.750000 0.489365 0.606569 S\n0.750000 0.323264 0.007929 S\n0.250000 0.676736 0.992071 S\n0.750000 0.823264 0.492071 S\n0.250000 0.176736 0.507929 S\n0.750000 0.233606 0.287312 S\n0.250000 0.766394 0.712688 S\n0.750000 0.733606 0.212688 S\n0.250000 0.266394 0.787312 S\n",
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"elements": [
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],
"chemical_system": "S-Sn-Zr",
"density": 3.9985332635709985,
"density_atomic": 0.03932938427115395,
"volume": 508.52563218664363,
"volume_molar": 15.312064685479774,
"formula_full": "Zr4 Sn4 S12",
"formula_reduced": "ZrSnS3",
"formula_anonymous": "ABC3",
"energy": -127.82974626,
"energy_per_atom": -6.391487313,
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"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -121.79374626,
"band_gap": 0.9944000000000002,
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"updated_at": "2021-11-28T01:37:23.088000Z",
"spacegroup": 62
},
{
"id": "mp-1093994",
"created_at": "2022-09-04T14:43:44.114226Z",
"structure_string": "Zn2 Sn2 S6\n1.0\n6.058884 -3.217277 0.000000\n6.058884 3.217277 0.000000\n4.350505 0.000000 5.304155\nZn Sn S\n2 2 6\ndirect\n0.790897 0.790897 0.790897 Zn\n0.290897 0.290897 0.290897 Zn\n0.505550 0.505550 0.505550 Sn\n0.005550 0.005550 0.005550 Sn\n0.189159 0.592784 0.911010 S\n0.911010 0.189159 0.592784 S\n0.592784 0.911010 0.189159 S\n0.092784 0.689159 0.411010 S\n0.411010 0.092784 0.689159 S\n0.689159 0.411010 0.092784 S\n",
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],
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"density": 4.501907707628915,
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"volume": 206.78893400063478,
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"formula_full": "Zn2 Sn2 S6",
"formula_reduced": "ZnSnS3",
"formula_anonymous": "ABC3",
"energy": -42.18000902,
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"updated_at": "2021-11-28T01:36:17.252000Z",
"spacegroup": 161
},
{
"id": "mp-1216061",
"created_at": "2022-09-04T14:44:17.887088Z",
"structure_string": "Yb8 Sn4 S20\n1.0\n3.874026 0.000000 0.000000\n0.000000 11.453675 0.000000\n0.000000 0.000000 15.124537\nYb Sn S\n8 4 20\ndirect\n0.019795 0.742059 0.424947 Yb\n0.019795 0.257941 0.575053 Yb\n0.980205 0.242059 0.075053 Yb\n0.980205 0.757941 0.924947 Yb\n0.989499 0.877412 0.176632 Yb\n0.989499 0.122588 0.823368 Yb\n0.010501 0.377412 0.323368 Yb\n0.010501 0.622588 0.676632 Yb\n0.529104 0.063284 0.371010 Sn\n0.529104 0.936716 0.628990 Sn\n0.470896 0.563284 0.128990 Sn\n0.470896 0.436716 0.871010 Sn\n0.528221 0.259097 0.436884 S\n0.528221 0.740903 0.563116 S\n0.471779 0.759097 0.063116 S\n0.471779 0.240903 0.936884 S\n0.981865 0.500000 0.000000 S\n0.018135 0.000000 0.500000 S\n0.510819 0.857820 0.318406 S\n0.510819 0.142180 0.681594 S\n0.489181 0.357820 0.181594 S\n0.489181 0.642180 0.818406 S\n0.511079 0.550465 0.390931 S\n0.511079 0.449535 0.609069 S\n0.488921 0.050465 0.109069 S\n0.488921 0.949535 0.890931 S\n0.966340 0.619970 0.231706 S\n0.966340 0.380030 0.768294 S\n0.033660 0.119970 0.268294 S\n0.033660 0.880030 0.731706 S\n0.207816 0.500000 0.500000 S\n0.792184 0.000000 0.000000 S\n",
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"elements": [
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"Sn",
"S"
],
"chemical_system": "S-Sn-Yb",
"density": 6.186991700129581,
"density_atomic": 0.047682663077363935,
"volume": 671.1034563669566,
"volume_molar": 12.629623371138534,
"formula_full": "Yb8 Sn4 S20",
"formula_reduced": "Yb2SnS5",
"formula_anonymous": "AB2C5",
"energy": -160.88883869,
"energy_per_atom": -5.0277762090625,
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"band_gap": 0.8908000000000005,
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"total_magnetization": 0.0018127,
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"updated_at": "2021-11-28T01:36:40.645000Z",
"spacegroup": 18
}
]
}