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{
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{
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{
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"updated_at": "2022-09-04T14:38:48.339884Z",
"structure_string": "Nd6 Ga2 Ni2 S14\n1.0\n9.787365 0.000000 0.000000\n-4.893683 8.476107 0.000000\n-0.000000 -0.000000 6.275144\nNd Ga Ni S\n6 2 2 14\ndirect\n0.835546 0.624175 0.676272 Nd\n0.788630 0.164455 0.676272 Nd\n0.375825 0.211370 0.676272 Nd\n0.164455 0.375825 0.176273 Nd\n0.211371 0.835546 0.176273 Nd\n0.624176 0.788630 0.176273 Nd\n0.333334 0.666667 0.600784 Ga\n0.666667 0.333333 0.100784 Ga\n0.000000 0.000000 0.996953 Ni\n0.000000 0.000000 0.496953 Ni\n0.873147 0.101658 0.262457 S\n0.101658 0.228511 0.762457 S\n0.771489 0.873147 0.762457 S\n0.126854 0.898342 0.762457 S\n0.666667 0.333333 0.461341 S\n0.333334 0.666667 0.961341 S\n0.914357 0.441066 0.955781 S\n0.085644 0.558934 0.455781 S\n0.441066 0.526710 0.455781 S\n0.526710 0.085643 0.955781 S\n0.228512 0.126853 0.262457 S\n0.558935 0.473291 0.955781 S\n0.473291 0.914357 0.455781 S\n0.898343 0.771489 0.262457 S\n",
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{
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"structure_string": "Dy6 Mn2 Al2 S14\n1.0\n9.486836 0.000000 0.000000\n-4.743418 8.215841 -0.000000\n0.000000 -0.000000 6.092760\nDy Mn Al S\n6 2 2 14\ndirect\n0.783851 0.158849 0.727048 Dy\n0.374998 0.216149 0.727048 Dy\n0.841151 0.625002 0.727048 Dy\n0.216149 0.841151 0.227048 Dy\n0.625002 0.783851 0.227048 Dy\n0.158849 0.374998 0.227048 Dy\n0.000000 0.000000 0.564891 Mn\n0.000000 0.000000 0.064891 Mn\n0.666667 0.333333 0.154229 Al\n0.333333 0.666667 0.654229 Al\n0.436320 0.522301 0.502598 S\n0.477699 0.914018 0.502598 S\n0.085982 0.563680 0.502598 S\n0.563680 0.477698 0.002598 S\n0.522302 0.085982 0.002598 S\n0.914019 0.436320 0.002598 S\n0.224974 0.126412 0.319781 S\n0.775026 0.873588 0.819781 S\n0.126412 0.901438 0.819781 S\n0.901438 0.775026 0.319781 S\n0.666667 0.333333 0.518679 S\n0.873589 0.098562 0.319781 S\n0.098562 0.224974 0.819781 S\n0.333333 0.666667 0.018679 S\n",
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{
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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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"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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"structure_string": "Ca2 Al2 B6 O14\n1.0\n3.997597 -5.896336 0.000000\n3.997597 5.896336 -0.000000\n0.000000 -0.000000 4.400076\nCa Al B O\n2 2 6 14\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.750001 0.750001 0.500001 B\n0.250000 0.250000 0.500001 B\n0.862908 0.137092 0.541852 B\n0.637093 0.362908 0.541852 B\n0.362908 0.637093 0.458149 B\n0.137092 0.862908 0.458149 B\n0.280358 0.426408 0.300527 O\n0.219643 0.073592 0.300527 O\n0.926408 0.780358 0.300527 O\n0.573593 0.719643 0.300527 O\n0.719643 0.573593 0.699474 O\n0.780358 0.926408 0.699474 O\n0.250000 0.750001 0.329316 O\n0.368317 0.631684 0.775885 O\n0.631684 0.368317 0.224116 O\n0.868317 0.131684 0.224116 O\n0.426408 0.280358 0.699474 O\n0.750001 0.250000 0.670685 O\n0.131684 0.868317 0.775885 O\n0.073592 0.219643 0.699474 O\n",
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{
"id": "jvasp-49702",
"created_at": "2022-09-04T14:37:19.998027Z",
"updated_at": "2022-09-04T14:37:19.998061Z",
"structure_string": "Y6 Cu2 Si2 Se14\n1.0\n5.162776 -8.942191 -0.000000\n5.162776 8.942191 0.000000\n0.000000 0.000000 6.003361\nY Cu Si Se\n6 2 2 14\ndirect\n0.643716 0.867313 0.923412 Y\n0.132688 0.776402 0.923412 Y\n0.776402 0.643716 0.423413 Y\n0.356285 0.132688 0.423413 Y\n0.223598 0.356285 0.923412 Y\n0.867313 0.223599 0.423413 Y\n0.000000 0.000000 0.968324 Cu\n0.000000 0.000000 0.468324 Cu\n0.666667 0.333333 0.835166 Si\n0.333333 0.666667 0.335166 Si\n0.162846 0.262441 0.452096 Se\n0.837154 0.737560 0.952096 Se\n0.666667 0.333333 0.213268 Se\n0.521047 0.421591 0.679541 Se\n0.333333 0.666667 0.713268 Se\n0.900544 0.478954 0.679541 Se\n0.099457 0.521047 0.179541 Se\n0.421591 0.900544 0.179541 Se\n0.737560 0.900406 0.452096 Se\n0.900405 0.162847 0.952096 Se\n0.478954 0.578410 0.179541 Se\n0.262441 0.099595 0.952096 Se\n0.099595 0.837154 0.452096 Se\n0.578410 0.099457 0.679541 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Si",
"Se"
],
"chemical_system": "Cu-Se-Si-Y",
"density": 5.458567774247577,
"density_atomic": 0.04329717510989372,
"volume": 554.3086803950825,
"volume_molar": 13.908853740954331,
"formula_full": "Y6 Cu2 Si2 Se14",
"formula_reduced": "Y3CuSiSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.0375065805555552,
"spacegroup": 173
}
]
}