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{
"id": "jvasp-50657",
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{
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{
"id": "jvasp-96551",
"created_at": "2022-09-04T14:35:47.800426Z",
"updated_at": "2022-09-04T14:35:47.800454Z",
"structure_string": "Sm6 Cu2 Sn2 Se14\n1.0\n10.418123 0.000001 -0.000000\n-5.209062 9.022358 -0.000000\n0.000000 -0.000000 6.406027\nSm Cu Sn Se\n6 2 2 14\ndirect\n0.211397 0.357292 0.937770 Sm\n0.145894 0.788603 0.937770 Sm\n0.642708 0.854107 0.937770 Sm\n0.788603 0.642708 0.437770 Sm\n0.357292 0.145893 0.437770 Sm\n0.854106 0.211397 0.437770 Sm\n0.000000 0.000000 0.013730 Cu\n0.000000 0.000000 0.513730 Cu\n0.333333 0.666667 0.364217 Sn\n0.666667 0.333333 0.864217 Sn\n0.666667 0.333333 0.259507 Se\n0.079402 0.516241 0.186885 Se\n0.483759 0.563160 0.186885 Se\n0.262587 0.110757 0.991961 Se\n0.333333 0.666667 0.759507 Se\n0.110758 0.848169 0.491961 Se\n0.436840 0.920598 0.186885 Se\n0.889242 0.151831 0.991961 Se\n0.516241 0.436840 0.686886 Se\n0.920598 0.483759 0.686886 Se\n0.151831 0.262587 0.491961 Se\n0.737413 0.889243 0.491961 Se\n0.563160 0.079402 0.686886 Se\n0.848169 0.737413 0.991961 Se\n",
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{
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{
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"structure_string": "Y6 Al2 Ni2 S14\n1.0\n4.756406 -8.238336 0.000000\n4.756406 8.238336 0.000000\n0.000000 0.000000 6.187027\nY Al Ni S\n6 2 2 14\ndirect\n0.781787 0.623898 0.776305 Y\n0.842112 0.218214 0.776305 Y\n0.376103 0.157889 0.776305 Y\n0.218214 0.376103 0.276305 Y\n0.157889 0.781787 0.276305 Y\n0.623898 0.842112 0.276305 Y\n0.666668 0.333333 0.348023 Al\n0.333333 0.666668 0.848024 Al\n0.000000 0.000000 0.948975 Ni\n0.000000 0.000000 0.448975 Ni\n0.477175 0.564616 0.002364 S\n0.435385 0.912560 0.002364 S\n0.087441 0.522826 0.002364 S\n0.522826 0.435385 0.502365 S\n0.564616 0.087441 0.502365 S\n0.912560 0.477175 0.502365 S\n0.898137 0.131273 0.184193 S\n0.101864 0.868728 0.684193 S\n0.131273 0.233137 0.684193 S\n0.233137 0.101863 0.184193 S\n0.666668 0.333333 0.986424 S\n0.868728 0.766864 0.184193 S\n0.766864 0.898137 0.684193 S\n0.333333 0.666668 0.486424 S\n",
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{
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"structure_string": "Co6 B2 P2 O14\n1.0\n6.258078 4.895828 0.008390\n-6.258078 4.895828 0.008390\n0.000000 2.446033 4.242852\nCo B P O\n6 2 2 14\ndirect\n0.348890 0.855469 0.796729 Co\n0.855469 0.348890 0.796729 Co\n0.304226 0.514182 0.488567 Co\n0.514182 0.304226 0.488567 Co\n0.772642 0.070653 0.431162 Co\n0.070653 0.772642 0.431162 Co\n0.056450 0.484061 0.129590 B\n0.484061 0.056450 0.129590 B\n0.054202 0.054202 0.771253 P\n0.600098 0.600098 0.793474 P\n0.106608 0.905469 0.981373 O\n0.236224 0.236224 0.546967 O\n0.445064 0.445064 0.777749 O\n0.561077 0.561077 0.143017 O\n0.796921 0.592731 0.626845 O\n0.592731 0.796921 0.626845 O\n0.190431 0.605641 0.179100 O\n0.605641 0.190431 0.179100 O\n0.903494 0.335694 0.382206 O\n0.335694 0.903494 0.382206 O\n0.518946 0.075828 0.823582 O\n0.075828 0.518946 0.823582 O\n0.969902 0.969902 0.575122 O\n0.905469 0.106608 0.981373 O\n",
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{
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"structure_string": "Sr2 La2 Al6 O14\n1.0\n7.925481 -0.014855 0.000000\n-0.038241 7.925403 0.000000\n-0.000000 -0.000000 5.245732\nSr La Al O\n2 2 6 14\ndirect\n0.661025 0.661025 0.491524 Sr\n0.338975 0.338975 0.491524 Sr\n0.836354 0.163646 0.507964 La\n0.163646 0.836354 0.507964 La\n0.856912 0.856912 0.037804 Al\n0.643296 0.356704 0.962447 Al\n0.143088 0.143088 0.037804 Al\n0.356704 0.643296 0.962447 Al\n0.500000 0.000000 0.000116 Al\n0.000000 0.500000 0.000116 Al\n0.350387 0.649613 0.294148 O\n0.133241 0.133241 0.704731 O\n0.649613 0.350387 0.294148 O\n0.866759 0.866760 0.704731 O\n0.917875 0.665910 0.188086 O\n0.589733 0.162392 0.807768 O\n0.837609 0.410268 0.807768 O\n0.410267 0.837609 0.807768 O\n0.162391 0.589733 0.807768 O\n0.334090 0.082125 0.188086 O\n0.500000 0.500000 0.836311 O\n0.665910 0.917875 0.188086 O\n0.082125 0.334090 0.188086 O\n0.000000 0.000000 0.182799 O\n",
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"structure_string": "Nd6 Cu2 Si2 Se14\n1.0\n5.303187 -9.185390 0.000000\n5.303188 9.185390 0.000000\n0.000000 0.000000 6.068425\nNd Cu Si Se\n6 2 2 14\ndirect\n0.643884 0.772383 0.249084 Nd\n0.128500 0.356116 0.249084 Nd\n0.227617 0.871500 0.249084 Nd\n0.772383 0.128500 0.749084 Nd\n0.356116 0.227617 0.749084 Nd\n0.871500 0.643884 0.749084 Nd\n0.000000 0.000000 0.721320 Cu\n0.000000 0.000000 0.221321 Cu\n0.333333 0.666667 0.835273 Si\n0.666667 0.333333 0.335273 Si\n0.895581 0.417634 0.484295 Se\n0.257306 0.164491 0.232662 Se\n0.522052 0.104419 0.484295 Se\n0.092815 0.257306 0.732661 Se\n0.907185 0.742694 0.232662 Se\n0.666667 0.333333 0.961683 Se\n0.742694 0.835510 0.732661 Se\n0.582367 0.477949 0.484295 Se\n0.104419 0.582367 0.984294 Se\n0.164491 0.907185 0.732661 Se\n0.477949 0.895581 0.984294 Se\n0.333333 0.666667 0.461684 Se\n0.417634 0.522052 0.984294 Se\n0.835509 0.092815 0.232662 Se\n",
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"structure_string": "Sr3 Nb1 Co1 O7\n1.0\n3.909865 -0.004686 0.703412\n-0.124722 3.904911 0.719673\n0.109918 0.069515 10.607183\nSr Nb Co O\n3 1 1 7\ndirect\n0.308139 0.308086 0.383838 Sr\n0.678495 0.678530 0.642928 Sr\n0.515588 0.515632 0.968722 Sr\n0.905542 0.905485 0.189039 Nb\n0.100046 0.100081 0.799822 Co\n0.595146 0.095181 0.809624 O\n0.095126 0.595179 0.809624 O\n0.401555 0.901512 0.197000 O\n0.901604 0.401507 0.196998 O\n0.000790 0.000794 -0.001588 O\n0.193605 0.193642 0.612694 O\n0.804376 0.804356 0.391294 O\n",
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"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n7.921025 0.015328 0.000000\n0.008192 7.921036 0.000000\n0.000000 0.000000 5.231828\nSr Pr Al O\n2 2 6 14\ndirect\n0.160711 0.839288 0.490949 Sr\n0.839288 0.160713 0.490949 Sr\n0.662316 0.662316 0.509700 Pr\n0.337685 0.337685 0.509700 Pr\n0.357564 0.642436 0.039065 Al\n0.855635 0.855636 0.961379 Al\n0.642436 0.357564 0.039065 Al\n0.144365 0.144365 0.961379 Al\n0.500000 0.000000 0.999180 Al\n-0.000000 0.500000 0.999180 Al\n0.833907 0.418622 0.189408 O\n0.338808 0.091478 0.805085 O\n0.091478 0.338808 0.805085 O\n0.581379 0.166094 0.189408 O\n0.908522 0.661192 0.805085 O\n0.418622 0.833907 0.189408 O\n0.849218 0.849219 0.294031 O\n0.000000 0.000000 0.836617 O\n0.150782 0.150782 0.294031 O\n0.631941 0.368059 0.704544 O\n0.661192 0.908523 0.805085 O\n0.368059 0.631942 0.704544 O\n0.500000 0.500000 0.187720 O\n0.166094 0.581379 0.189408 O\n",
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{
"id": "jvasp-112540",
"created_at": "2022-09-04T14:38:42.021314Z",
"updated_at": "2022-09-04T14:38:42.021341Z",
"structure_string": "Dy6 Be2 Cr2 S14\n1.0\n9.490171 0.000000 0.000000\n-4.745085 8.218730 0.000000\n-0.000000 -0.000000 6.046699\nDy Be Cr S\n6 2 2 14\ndirect\n0.764691 0.158440 0.228279 Dy\n0.393748 0.235308 0.228279 Dy\n0.841559 0.606252 0.228279 Dy\n0.235308 0.841560 0.728279 Dy\n0.606252 0.764692 0.728279 Dy\n0.158440 0.393748 0.728279 Dy\n0.666666 0.333333 0.642373 Be\n0.333333 0.666667 0.142373 Be\n0.000000 0.000000 0.053845 Cr\n0.000000 0.000000 0.553845 Cr\n0.426435 0.524339 0.010048 S\n0.475660 0.902096 0.010048 S\n0.097903 0.573565 0.010048 S\n0.573564 0.475661 0.510048 S\n0.524339 0.097904 0.510048 S\n0.902096 0.426435 0.510048 S\n0.229554 0.132832 0.810212 S\n0.770445 0.867168 0.310212 S\n0.132831 0.903276 0.310212 S\n0.903276 0.770446 0.810212 S\n0.666666 0.333333 0.990245 S\n0.867168 0.096724 0.810212 S\n0.096724 0.229554 0.310212 S\n0.333333 0.666667 0.490245 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Dy",
"Be",
"Cr",
"S"
],
"chemical_system": "Be-Cr-Dy-S",
"density": 5.443031601294772,
"density_atomic": 0.05088785442533287,
"volume": 471.6253076697291,
"volume_molar": 11.834141619855902,
"formula_full": "Dy6 Be2 Cr2 S14",
"formula_reduced": "Dy3BeCrS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.306426916666666,
"spacegroup": 173
}
]
}