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{
"id": "jvasp-34671",
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"structure_string": "Cr4 Ag8 O16\n1.0\n5.575746 -0.000000 0.000000\n-0.000000 6.936987 0.000000\n0.000000 0.000000 10.037477\nCr Ag O\n4 8 16\ndirect\n0.028857 0.750000 0.317795 Cr\n0.528857 0.250000 0.182205 Cr\n0.971144 0.250000 0.682205 Cr\n0.471143 0.750000 0.817796 Cr\n0.989256 0.750000 0.640900 Ag\n0.489256 0.250000 0.859100 Ag\n0.510745 0.750000 0.140900 Ag\n0.010745 0.250000 0.359100 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.154349 0.553238 0.386156 O\n0.345652 0.553238 0.886156 O\n0.845652 0.446762 0.613844 O\n0.345652 0.946763 0.886156 O\n0.845652 0.053238 0.613844 O\n0.654349 0.446762 0.113844 O\n0.765380 0.750000 0.849206 O\n0.588027 0.250000 0.348471 O\n0.234621 0.250000 0.150794 O\n0.734621 0.750000 0.349206 O\n0.411974 0.750000 0.651530 O\n0.911974 0.250000 0.848471 O\n0.154349 0.946763 0.386156 O\n0.088027 0.750000 0.151529 O\n0.265380 0.250000 0.650794 O\n0.654349 0.053238 0.113844 O\n",
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{
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"structure_string": "Ti12 Al8 Ni4 O4\n1.0\n6.976149 0.000000 4.027682\n2.325384 6.577176 4.027682\n0.000000 0.000000 8.055362\nTi Al Ni O\n12 8 4 4\ndirect\n0.809299 0.440701 0.440701 Ti\n0.559299 0.559299 0.190701 Ti\n0.190701 0.190701 0.559299 Ti\n0.559299 0.190701 0.190701 Ti\n0.559299 0.190701 0.559298 Ti\n0.190701 0.559299 0.190701 Ti\n0.440701 0.809299 0.440701 Ti\n0.440701 0.440701 0.809298 Ti\n0.809298 0.809299 0.440701 Ti\n0.809299 0.440701 0.809298 Ti\n0.190701 0.559299 0.559299 Ti\n0.440701 0.809299 0.809298 Ti\n0.791776 0.791777 0.791776 Al\n0.208224 0.208224 0.875328 Al\n0.208223 0.875329 0.208223 Al\n0.875328 0.208224 0.208223 Al\n0.791776 0.791777 0.124671 Al\n0.124671 0.791777 0.791776 Al\n0.208224 0.208224 0.208223 Al\n0.791776 0.124672 0.791776 Al\n0.500000 -0.000000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n-0.000000 -0.000000 0.500000 Ni\n-0.000000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n",
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{
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"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.904892 0.000000 0.000000\n0.000000 5.904892 0.000000\n0.000000 0.000000 8.245129\nLi Ti Co O\n4 4 4 16\ndirect\n0.000000 0.227086 0.000000 Li\n0.000000 0.772914 0.500000 Li\n0.227086 0.000000 0.250000 Li\n0.772914 0.000000 0.750000 Li\n0.223329 0.500000 0.250000 Ti\n0.500000 0.223329 0.000000 Ti\n0.500000 0.776671 0.500000 Ti\n0.776671 0.500000 0.750000 Ti\n0.744119 0.744119 0.125000 Co\n0.744119 0.255880 0.375000 Co\n0.255880 0.744119 0.875000 Co\n0.255880 0.255880 0.625000 Co\n0.736538 0.989512 0.495077 O\n0.736538 0.010487 0.004923 O\n0.737053 0.486735 0.987908 O\n0.737053 0.513264 0.512093 O\n0.513264 0.737053 0.737908 O\n0.513264 0.262946 0.762093 O\n0.486735 0.737053 0.262093 O\n0.010487 0.736538 0.245077 O\n0.262946 0.513264 0.487908 O\n0.262946 0.486735 0.012093 O\n0.263462 0.989512 0.504923 O\n0.263462 0.010487 0.995078 O\n0.989512 0.263462 0.745078 O\n0.010487 0.263462 0.254923 O\n0.486735 0.262946 0.237907 O\n0.989512 0.736538 0.754923 O\n",
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{
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"structure_string": "K12 Sb4 Se12\n1.0\n9.742972 0.000000 0.000000\n0.000000 9.742972 -0.000000\n-0.000000 0.000000 9.742972\nK Sb Se\n12 4 12\ndirect\n0.821727 0.178273 0.678273 K\n0.186491 0.313508 0.686491 K\n0.313508 0.686491 0.186491 K\n0.686491 0.186491 0.313508 K\n0.813508 0.813508 0.813508 K\n0.425332 0.074668 0.925331 K\n0.074668 0.925331 0.425332 K\n0.925331 0.425332 0.074668 K\n0.574668 0.574668 0.574668 K\n0.678273 0.821727 0.178273 K\n0.178273 0.678273 0.821727 K\n0.321727 0.321727 0.321727 K\n0.967913 0.532086 0.467913 Sb\n0.532086 0.467913 0.967913 Sb\n0.467913 0.967913 0.532086 Sb\n0.032087 0.032087 0.032087 Sb\n0.223353 0.608224 0.498960 Se\n0.776647 0.108224 0.001040 Se\n0.998960 0.276647 0.391776 Se\n0.723353 0.891776 0.501040 Se\n0.108224 0.001040 0.776647 Se\n0.501040 0.723353 0.891776 Se\n0.001040 0.776647 0.108224 Se\n0.391776 0.998960 0.276647 Se\n0.498960 0.223353 0.608224 Se\n0.891776 0.501040 0.723353 Se\n0.608224 0.498960 0.223353 Se\n0.276647 0.391776 0.998960 Se\n",
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{
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"structure_string": "Li12 Ni4 O12\n1.0\n8.595241 -0.000000 0.000000\n-0.000000 8.595241 0.000000\n0.000000 0.000000 3.626058\nLi Ni O\n12 4 12\ndirect\n0.365259 0.104304 0.500000 Li\n0.604304 0.134741 0.000000 Li\n0.163785 0.163785 0.000000 Li\n0.663784 0.336215 0.500000 Li\n0.104304 0.365259 0.500000 Li\n0.865259 0.395696 0.000000 Li\n0.134741 0.604304 0.000000 Li\n0.895696 0.634741 0.500000 Li\n0.336215 0.663784 0.500000 Li\n0.836215 0.836215 0.000000 Li\n0.395696 0.865259 0.000000 Li\n0.634741 0.895696 0.500000 Li\n0.115721 0.884279 0.500000 Ni\n0.615721 0.615721 0.000000 Ni\n0.384279 0.384279 0.000000 Ni\n0.884279 0.115721 0.500000 Ni\n0.100636 0.100636 0.500000 O\n0.672529 0.112924 0.500000 O\n0.387076 0.172529 0.000000 O\n0.887076 0.327471 0.500000 O\n0.172529 0.387076 0.000000 O\n0.600636 0.399364 0.000000 O\n0.399364 0.600636 0.000000 O\n0.827471 0.612923 0.000000 O\n0.112924 0.672529 0.500000 O\n0.612923 0.827471 0.000000 O\n0.327471 0.887076 0.500000 O\n0.899364 0.899364 0.500000 O\n",
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{
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"structure_string": "Rb12 Lu4 O12\n1.0\n0.000000 7.715188 -0.038230\n7.247355 0.000000 0.000000\n0.000000 -0.821231 -11.567006\nRb Lu O\n12 4 12\ndirect\n0.359093 0.335172 0.923294 Rb\n0.937249 0.622173 0.842004 Rb\n0.377200 0.806614 0.810434 Rb\n0.622801 0.306614 0.689567 Rb\n0.062751 0.122173 0.657996 Rb\n0.640908 0.835172 0.576706 Rb\n0.359093 0.164829 0.423294 Rb\n0.937249 0.877828 0.342004 Rb\n0.377200 0.693387 0.310434 Rb\n0.622801 0.193386 0.189567 Rb\n0.062751 0.377828 0.157996 Rb\n0.640907 0.664829 0.076706 Rb\n0.157915 0.910453 0.069328 Lu\n0.842085 0.410452 0.430672 Lu\n0.157915 0.589548 0.569328 Lu\n0.842085 0.089548 0.930673 Lu\n0.747228 0.353402 0.951970 O\n0.113454 0.049941 0.907946 O\n0.700987 0.946728 0.804212 O\n0.299014 0.446728 0.695788 O\n0.886546 0.549941 0.592054 O\n0.252772 0.853402 0.548031 O\n0.747228 0.146598 0.451969 O\n0.113454 0.450059 0.407946 O\n0.700987 0.553273 0.304212 O\n0.299014 0.053272 0.195788 O\n0.886546 0.950060 0.092054 O\n0.252772 0.646599 0.048031 O\n",
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"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.656889 -0.000242 0.000044\n-2.828654 4.899372 -0.000090\n-0.000257 0.000443 9.350608\nLi Ti Fe O\n4 2 6 16\ndirect\n0.333323 0.666678 0.894099 Li\n0.000130 0.000066 0.995904 Li\n-0.000131 0.999933 0.495904 Li\n0.666676 0.333354 0.394099 Li\n0.333237 0.666632 0.495981 Ti\n0.666763 0.333396 0.995981 Ti\n0.826443 0.173436 0.715322 Fe\n0.826441 0.653029 0.715323 Fe\n0.346862 0.173443 0.715326 Fe\n0.173557 0.346992 0.215322 Fe\n0.173559 0.826588 0.215323 Fe\n0.653138 0.826579 0.215326 Fe\n0.329577 0.164806 0.100364 O\n0.835342 0.670574 0.100339 O\n0.666586 0.333313 0.602119 O\n0.517354 0.034834 0.837524 O\n0.517343 0.482541 0.837518 O\n0.670423 0.835229 0.600364 O\n0.482645 0.517480 0.337524 O\n0.034863 0.517439 0.337497 O\n0.164646 0.329430 0.600329 O\n0.999908 -0.000044 0.806274 O\n0.000091 0.000048 0.306275 O\n0.333414 0.666726 0.102119 O\n0.965137 0.482576 0.837497 O\n0.164658 0.835233 0.600339 O\n0.482657 0.965196 0.337518 O\n0.835354 0.164785 0.100329 O\n",
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"structure_string": "Bi4 Sb4 O20\n1.0\n5.303690 0.470494 0.000000\n-1.591083 7.811102 0.000000\n0.000000 0.000000 9.969054\nBi Sb O\n4 4 20\ndirect\n0.159728 0.118214 0.108788 Bi\n0.840273 0.881785 0.891211 Bi\n0.659728 0.618214 0.391212 Bi\n0.340273 0.381785 0.608788 Bi\n0.745085 0.987252 0.590381 Sb\n0.254915 0.012747 0.409619 Sb\n0.754915 0.512747 0.090381 Sb\n0.245085 0.487252 0.909618 Sb\n0.585614 0.630448 0.930896 O\n0.914386 0.869551 0.430897 O\n0.661172 0.061371 0.770776 O\n0.056248 0.661912 0.008148 O\n0.220389 0.004475 0.922586 O\n0.395037 0.303904 0.807209 O\n0.161172 0.561371 0.729224 O\n0.779611 0.995524 0.077414 O\n0.085614 0.130448 0.569103 O\n0.338828 -0.061372 0.229224 O\n0.556248 0.161911 0.491852 O\n0.443753 0.838088 0.508148 O\n-0.104963 0.803904 0.692790 O\n0.838828 0.438628 0.270776 O\n0.720389 0.504475 0.577414 O\n0.604963 0.696096 0.192790 O\n0.943752 0.338088 -0.008148 O\n0.414386 0.369551 0.069103 O\n0.279611 0.495524 0.422586 O\n0.104963 0.196096 0.307209 O\n",
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"structure_string": "Mg8 Fe4 O16\n1.0\n0.000000 4.953597 0.070483\n5.854539 0.000000 0.000000\n0.000000 -5.074028 -9.751781\nMg Fe O\n8 4 16\ndirect\n0.705800 0.122777 0.959683 Mg\n0.294200 0.622777 0.540317 Mg\n0.994743 0.626959 0.257206 Mg\n0.005258 0.126959 0.242795 Mg\n0.994742 0.873042 0.757206 Mg\n0.005258 0.373042 0.742794 Mg\n0.705800 0.377223 0.459683 Mg\n0.294201 0.877223 0.040317 Mg\n0.251531 0.375456 0.015236 Fe\n0.748470 0.875456 0.484764 Fe\n0.251531 0.124544 0.515236 Fe\n0.748469 0.624544 0.984764 Fe\n0.174421 0.605585 0.114951 O\n0.741576 0.634097 0.610910 O\n0.825579 0.105585 0.385049 O\n0.258424 0.134097 0.889090 O\n0.692232 0.386210 0.103705 O\n0.810390 0.653993 0.387027 O\n0.189611 0.346008 0.612974 O\n0.189611 0.153993 0.112974 O\n0.741576 0.865903 0.110910 O\n0.174421 0.894415 0.614951 O\n0.258424 0.365903 0.389091 O\n0.825579 0.394415 0.885049 O\n0.810389 0.846008 0.887027 O\n0.307769 0.886210 0.396295 O\n0.307769 0.613790 0.896295 O\n0.692232 0.113790 0.603705 O\n",
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"spacegroup": 14
},
{
"id": "jvasp-34407",
"created_at": "2022-09-04T14:38:08.690623Z",
"updated_at": "2022-09-04T14:38:08.690649Z",
"structure_string": "Pr6 Si4 Cl2 O16\n1.0\n6.488877 -0.000000 -0.000000\n-3.244438 7.068846 -1.049807\n-0.000000 0.005002 8.875686\nPr Si Cl O\n6 4 2 16\ndirect\n0.079785 0.370587 0.171150 Pr\n0.290802 0.370587 0.671150 Pr\n0.574487 -0.000000 0.750000 Pr\n0.920215 0.629413 0.828851 Pr\n0.709199 0.629413 0.328850 Pr\n0.425513 -0.000000 0.250000 Pr\n0.396132 0.683638 0.974544 Si\n0.603869 0.316363 0.025456 Si\n0.712494 0.316362 0.525457 Si\n0.287506 0.683638 0.474544 Si\n0.024941 -0.000000 0.750000 Cl\n0.975060 -0.000000 0.250000 Cl\n0.295916 0.476288 0.418820 O\n0.593030 0.710939 0.853942 O\n0.406971 0.289061 0.146059 O\n0.549324 0.845480 0.467674 O\n0.767302 0.308458 0.345444 O\n0.117910 0.710939 0.353941 O\n0.819628 0.523712 0.081180 O\n0.541157 0.308458 0.845444 O\n0.232698 0.691542 0.654556 O\n0.704084 0.523712 0.581180 O\n0.703846 0.154520 0.032326 O\n0.180372 0.476288 0.918820 O\n0.450676 0.154520 0.532327 O\n0.458844 0.691542 0.154556 O\n0.882091 0.289061 0.646059 O\n0.296155 0.845480 0.967674 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pr",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr-Si",
"density": 5.239491923780386,
"density_atomic": 0.06877042249447556,
"volume": 407.1517810182028,
"volume_molar": 8.756876199915405,
"formula_full": "Pr6 Si4 Cl2 O16",
"formula_reduced": "Pr3Si2ClO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.4735684869642856,
"spacegroup": 15
},
{
"id": "jvasp-43809",
"created_at": "2022-09-04T14:35:45.567322Z",
"updated_at": "2022-09-04T14:35:45.567344Z",
"structure_string": "Li4 Ti5 Fe3 O16\n1.0\n-5.798190 -0.000065 0.000332\n2.898953 4.923639 -0.030716\n-0.000791 0.042391 -9.521583\nLi Ti Fe O\n4 5 3 16\ndirect\n0.330410 0.660836 0.108403 Li\n0.013121 0.026272 0.006934 Li\n0.004711 0.009448 0.505282 Li\n0.660653 0.321325 0.599911 Li\n0.823969 0.647949 0.276997 Ti\n0.159102 0.807642 0.782255 Ti\n0.330720 0.661454 0.499986 Ti\n0.648518 0.807646 0.782254 Ti\n0.654632 0.309291 0.006508 Ti\n0.825755 0.172627 0.287365 Fe\n0.179696 0.359416 0.787784 Fe\n0.346855 0.172628 0.287364 Fe\n0.834506 0.669037 0.907659 O\n0.336762 0.176741 0.900743 O\n0.664385 0.328793 0.399211 O\n0.966102 0.482625 0.158934 O\n0.516510 0.482628 0.158937 O\n0.165898 0.331822 0.394836 O\n0.481511 0.510407 0.654249 O\n0.479273 0.958577 0.663318 O\n0.667485 0.838029 0.403716 O\n0.006860 0.013732 0.194385 O\n0.004518 0.009064 0.694020 O\n0.339919 0.679858 0.906674 O\n0.518477 0.036966 0.165732 O\n0.170523 0.838028 0.403716 O\n0.028873 0.510408 0.654247 O\n0.839951 0.176741 0.900740 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.219083048610551,
"density_atomic": 0.10301135264812633,
"volume": 271.8147008091859,
"volume_molar": 5.84609424610787,
"formula_full": "Li4 Ti5 Fe3 O16",
"formula_reduced": "Li4Ti5Fe3O16",
"formula_anonymous": "A3B4C5D16",
"energy_above_hull": 3.1526951488095243,
"spacegroup": 8
}
]
}