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{
"id": "jvasp-111698",
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"structure_string": "Sm6 Mn2 Ga2 S14\n1.0\n9.815257 -0.000000 -0.000000\n-4.907628 8.500262 0.000000\n0.000000 0.000000 6.198248\nSm Mn Ga S\n6 2 2 14\ndirect\n0.777019 0.155014 0.236222 Sm\n0.377996 0.222981 0.236222 Sm\n0.844986 0.622004 0.236222 Sm\n0.222981 0.844985 0.736222 Sm\n0.622004 0.777019 0.736222 Sm\n0.155014 0.377995 0.736222 Sm\n0.000000 0.000000 0.036001 Mn\n0.000000 0.000000 0.536001 Mn\n0.666667 0.333333 0.659651 Ga\n0.333333 0.666667 0.159650 Ga\n0.432004 0.521158 0.006254 S\n0.478842 0.910846 0.006254 S\n0.089153 0.567996 0.006254 S\n0.567996 0.478842 0.506255 S\n0.521158 0.089153 0.506255 S\n0.910847 0.432004 0.506255 S\n0.242420 0.139324 0.813090 S\n0.757580 0.860676 0.313089 S\n0.139323 0.896903 0.313089 S\n0.896904 0.757580 0.813090 S\n0.666667 0.333333 0.024655 S\n0.860677 0.103096 0.813090 S\n0.103096 0.242420 0.313089 S\n0.333333 0.666667 0.524655 S\n",
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{
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{
"id": "jvasp-111690",
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"updated_at": "2022-09-04T14:38:41.494011Z",
"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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"created_at": "2022-09-04T14:37:14.738592Z",
"updated_at": "2022-09-04T14:37:14.738617Z",
"structure_string": "Y6 Cu2 Ge2 Se14\n1.0\n5.150700 -8.921273 -0.000000\n5.150699 8.921273 0.000000\n-0.000000 -0.000000 6.108665\nY Cu Ge Se\n6 2 2 14\ndirect\n0.356701 0.137442 0.749429 Y\n0.137442 0.780741 0.249429 Y\n0.219259 0.356701 0.249429 Y\n0.780741 0.643299 0.749429 Y\n0.862558 0.219259 0.749429 Y\n0.643299 0.862558 0.249429 Y\n0.000000 0.000000 0.305807 Cu\n0.000000 0.000000 0.805807 Cu\n0.666667 0.333333 0.167333 Ge\n0.333333 0.666667 0.667333 Ge\n0.263771 0.104672 0.287408 Se\n0.736230 0.895328 0.787409 Se\n0.159099 0.263771 0.787409 Se\n0.895328 0.159099 0.287408 Se\n0.666667 0.333333 0.554192 Se\n0.333333 0.666667 0.054192 Se\n0.091286 0.518312 0.500386 Se\n0.908715 0.481688 0.000386 Se\n0.427027 0.908715 0.500386 Se\n0.572973 0.091286 0.000386 Se\n0.840901 0.736230 0.287408 Se\n0.518312 0.427027 0.000386 Se\n0.481688 0.572973 0.500386 Se\n0.104672 0.840901 0.787409 Se\n",
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{
"id": "jvasp-26689",
"created_at": "2022-09-04T14:37:27.978081Z",
"updated_at": "2022-09-04T14:37:27.978092Z",
"structure_string": "Ho6 Cu2 Ge2 S14\n1.0\n4.894176 -8.476961 -0.000000\n4.894176 8.476961 0.000000\n-0.000000 -0.000000 5.830371\nHo Cu Ge S\n6 2 2 14\ndirect\n0.641447 0.778776 0.750632 Ho\n0.221225 0.862671 0.750632 Ho\n0.137329 0.358554 0.750632 Ho\n0.862671 0.641447 0.250632 Ho\n0.778776 0.137329 0.250632 Ho\n0.358554 0.221225 0.250632 Ho\n0.000000 0.000000 0.682276 Cu\n0.000000 0.000000 0.182276 Cu\n0.666667 0.333333 0.830295 Ge\n0.333333 0.666667 0.330295 Ge\n0.479686 0.905037 0.493760 S\n0.262250 0.158131 0.705901 S\n0.895883 0.737751 0.705901 S\n0.905037 0.425351 0.993760 S\n0.520314 0.094964 0.993760 S\n0.104118 0.262250 0.205902 S\n0.841869 0.104118 0.705901 S\n0.425351 0.520315 0.493760 S\n0.737750 0.841869 0.205902 S\n0.666667 0.333333 0.450750 S\n0.333333 0.666667 0.950750 S\n0.158132 0.895882 0.205902 S\n0.574650 0.479686 0.993760 S\n0.094964 0.574649 0.493760 S\n",
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{
"id": "jvasp-41753",
"created_at": "2022-09-04T14:37:28.421840Z",
"updated_at": "2022-09-04T14:37:28.421865Z",
"structure_string": "Rb6 Ge2 P2 Se14\n1.0\n-7.264687 -0.013952 0.017203\n3.596363 9.052565 -0.101900\n-0.074617 -2.336050 -11.700006\nRb Ge P Se\n6 2 2 14\ndirect\n0.933089 0.474256 0.209169 Rb\n0.066913 0.525745 0.790831 Rb\n0.315143 0.125609 0.603558 Rb\n0.684858 0.874392 0.396443 Rb\n0.386551 0.196982 0.986229 Rb\n0.613451 0.803019 0.013771 Rb\n0.601961 0.560705 0.630664 Ge\n0.398041 0.439296 0.369336 Ge\n0.768857 0.072217 0.780482 P\n0.231145 0.927784 0.219518 P\n0.456490 0.922855 0.776461 Se\n0.543511 0.077146 0.223540 Se\n0.466989 0.522407 0.198628 Se\n0.533013 0.477594 0.801373 Se\n0.344465 0.609298 0.533076 Se\n0.655537 0.390703 0.466925 Se\n0.107570 0.772879 0.054350 Se\n0.925572 0.763772 0.632544 Se\n0.037200 0.064528 0.191874 Se\n0.962802 0.935473 0.808126 Se\n0.844664 0.172547 0.627759 Se\n0.892432 0.227122 0.945651 Se\n0.074429 0.236229 0.367456 Se\n0.155338 0.827454 0.372242 Se\n",
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{
"id": "jvasp-57559",
"created_at": "2022-09-04T14:37:18.783449Z",
"updated_at": "2022-09-04T14:37:18.783475Z",
"structure_string": "Pr6 Cu2 Sn2 S14\n1.0\n5.119045 -8.866447 -0.000000\n5.119045 8.866447 -0.000000\n-0.000000 -0.000000 6.075723\nPr Cu Sn S\n6 2 2 14\ndirect\n0.779058 0.642686 0.261773 Pr\n0.863629 0.220943 0.261773 Pr\n0.136371 0.779058 0.761773 Pr\n0.357314 0.136371 0.261773 Pr\n0.642687 0.863630 0.761773 Pr\n0.220943 0.357314 0.761773 Pr\n0.000000 0.000000 0.715461 Cu\n0.000000 0.000000 0.215462 Cu\n0.666668 0.333333 0.835190 Sn\n0.333333 0.666668 0.335190 Sn\n0.087604 0.515562 0.505419 S\n0.155397 0.254800 0.229870 S\n0.333333 0.666668 0.944362 S\n0.900597 0.155397 0.729869 S\n0.745201 0.900598 0.229870 S\n0.254800 0.099403 0.729869 S\n0.572042 0.087604 0.005420 S\n0.844604 0.745201 0.729869 S\n0.666668 0.333333 0.444362 S\n0.484439 0.572042 0.505419 S\n0.427959 0.912397 0.505419 S\n0.099403 0.844604 0.229870 S\n0.912397 0.484439 0.005420 S\n0.515562 0.427959 0.005420 S\n",
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{
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"created_at": "2022-09-04T14:37:18.719430Z",
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"structure_string": "Ho6 Cu2 Sn2 S14\n1.0\n4.840937 -8.384749 0.000000\n4.840937 8.384750 0.000000\n0.000000 0.000000 6.228957\nHo Cu Sn S\n6 2 2 14\ndirect\n0.154359 0.794178 0.274532 Ho\n0.360182 0.154359 0.774532 Ho\n0.639818 0.845641 0.274532 Ho\n0.845641 0.205822 0.774532 Ho\n0.794178 0.639818 0.774532 Ho\n0.205822 0.360182 0.274532 Ho\n0.000000 0.000000 0.155483 Cu\n0.000000 0.000000 0.655483 Cu\n0.333333 0.666667 0.837941 Sn\n0.666667 0.333333 0.337941 Sn\n0.735316 0.881165 0.693596 S\n0.145849 0.264684 0.693596 S\n0.521202 0.441466 0.522336 S\n0.920266 0.478798 0.522336 S\n0.881165 0.145849 0.193596 S\n0.118836 0.854152 0.693596 S\n0.264684 0.118836 0.193596 S\n0.558534 0.079735 0.522336 S\n0.441467 0.920266 0.022336 S\n0.478798 0.558534 0.022336 S\n0.333333 0.666667 0.452183 S\n0.079735 0.521202 0.022336 S\n0.854152 0.735316 0.193596 S\n0.666667 0.333333 0.952183 S\n",
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{
"id": "jvasp-97847",
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{
"id": "jvasp-25653",
"created_at": "2022-09-04T14:38:17.224309Z",
"updated_at": "2022-09-04T14:38:17.224335Z",
"structure_string": "Tb6 Cu2 Ge2 S14\n1.0\n4.946362 -8.567350 -0.000000\n4.946362 8.567349 0.000000\n0.000000 0.000000 5.802061\nTb Cu Ge S\n6 2 2 14\ndirect\n0.224297 0.357747 0.752550 Tb\n0.642253 0.866549 0.752550 Tb\n0.357747 0.133450 0.252550 Tb\n0.133450 0.775703 0.752550 Tb\n0.866549 0.224297 0.252550 Tb\n0.775703 0.642253 0.252550 Tb\n0.000000 0.000000 0.700865 Cu\n0.000000 0.000000 0.200865 Cu\n0.666667 0.333333 0.833446 Ge\n0.333333 0.666667 0.333446 Ge\n0.666667 0.333333 0.453260 S\n0.160534 0.260139 0.219258 S\n0.577430 0.096880 0.995102 S\n0.099605 0.839466 0.219258 S\n0.839466 0.739861 0.719258 S\n0.096880 0.519451 0.495102 S\n0.333333 0.666667 0.953260 S\n0.480549 0.577430 0.495102 S\n0.422569 0.903120 0.495102 S\n0.739861 0.900395 0.219258 S\n0.903120 0.480549 0.995102 S\n0.519451 0.422569 0.995102 S\n0.900395 0.160534 0.719258 S\n0.260139 0.099605 0.719258 S\n",
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{
"id": "jvasp-54985",
"created_at": "2022-09-04T14:38:18.724017Z",
"updated_at": "2022-09-04T14:38:18.724032Z",
"structure_string": "Ho6 Cu2 Si2 Se14\n1.0\n5.128660 -8.883100 0.000000\n5.128660 8.883100 0.000000\n-0.000000 0.000000 6.010988\nHo Cu Si Se\n6 2 2 14\ndirect\n0.778783 0.643261 0.769616 Ho\n0.643261 0.864479 0.269616 Ho\n0.135521 0.778783 0.269616 Ho\n0.864479 0.221217 0.769616 Ho\n0.356739 0.135521 0.769616 Ho\n0.221217 0.356739 0.269616 Ho\n0.000000 0.000000 0.823493 Cu\n0.000000 0.000000 0.323493 Cu\n0.666667 0.333333 0.181318 Si\n0.333333 0.666667 0.681319 Si\n0.333333 0.666667 0.059628 Se\n0.264037 0.102860 0.304572 Se\n0.521651 0.423713 0.025065 Se\n0.102860 0.838824 0.804573 Se\n0.576287 0.097938 0.025065 Se\n0.838824 0.735964 0.304572 Se\n0.478350 0.576287 0.525065 Se\n0.666667 0.333333 0.559628 Se\n0.897140 0.161176 0.304572 Se\n0.097938 0.521651 0.525065 Se\n0.161176 0.264037 0.804573 Se\n0.423713 0.902062 0.525065 Se\n0.902062 0.478349 0.025065 Se\n0.735964 0.897140 0.804573 Se\n",
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{
"id": "jvasp-27504",
"created_at": "2022-09-04T14:38:18.812722Z",
"updated_at": "2022-09-04T14:38:18.812745Z",
"structure_string": "Na2 Y6 Si2 S14\n1.0\n4.966997 -8.603091 0.000000\n4.966997 8.603091 -0.000000\n0.000000 0.000000 5.734027\nNa Y Si S\n2 6 2 14\ndirect\n0.000000 0.000000 0.965141 Na\n0.000000 0.000000 0.465140 Na\n0.362176 0.231227 0.245848 Y\n0.231227 0.869051 0.745849 Y\n0.869051 0.637824 0.245848 Y\n0.768773 0.130949 0.245848 Y\n0.130949 0.362176 0.745849 Y\n0.637824 0.768773 0.745849 Y\n0.333333 0.666667 0.331361 Si\n0.666667 0.333333 0.831361 Si\n0.477795 0.893075 0.483122 S\n0.893075 0.415281 0.983122 S\n0.584719 0.477795 0.983122 S\n0.522206 0.106926 0.983122 S\n0.333333 0.666667 0.961629 S\n0.666667 0.333333 0.461629 S\n0.834541 0.096879 0.712521 S\n0.106926 0.584719 0.483122 S\n0.737663 0.834542 0.212521 S\n0.096879 0.262338 0.212521 S\n0.415281 0.522206 0.483122 S\n0.262338 0.165459 0.712521 S\n0.903121 0.737663 0.712521 S\n0.165459 0.903121 0.212521 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Y",
"Si",
"S"
],
"chemical_system": "Na-S-Si-Y",
"density": 3.6748427808212503,
"density_atomic": 0.048974848143805774,
"volume": 490.0474612913213,
"volume_molar": 12.296394962404118,
"formula_full": "Na2 Y6 Si2 S14",
"formula_reduced": "NaY3SiS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.3354528291666665,
"spacegroup": 173
}
]
}