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{
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{
"id": "jvasp-97000",
"created_at": "2022-09-04T14:36:07.082592Z",
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"structure_string": "Sm4 Se6 O18\n1.0\n6.779462 -0.063310 -1.749393\n-3.859098 6.823978 -0.840974\n0.008520 0.102069 9.050921\nSm Se O\n4 6 18\ndirect\n0.022075 0.650605 0.319445 Sm\n0.977924 0.349395 0.680556 Sm\n0.464082 0.683226 0.129506 Sm\n0.535918 0.316775 0.870494 Sm\n0.647868 0.772184 0.516658 Se\n0.964919 0.775617 0.957211 Se\n0.624428 0.168311 0.256635 Se\n0.035081 0.224384 0.042790 Se\n0.375572 0.831690 0.743365 Se\n0.352132 0.227816 0.483343 Se\n0.239607 0.337607 0.948507 O\n0.137835 0.432722 0.186571 O\n0.872041 0.330592 0.409034 O\n0.652374 0.338946 0.144296 O\n0.181928 0.784080 0.103393 O\n0.285296 0.322750 0.635654 O\n0.852178 0.006590 0.599338 O\n0.862164 0.567278 0.813429 O\n0.434447 0.794734 0.384618 O\n0.760393 0.662394 0.051494 O\n0.347626 0.661055 0.855704 O\n0.818071 0.215921 0.896607 O\n0.147822 0.993411 0.400663 O\n0.565553 0.205266 0.615382 O\n0.700144 0.020750 0.162322 O\n0.299856 0.979250 0.837678 O\n0.127958 0.669408 0.590967 O\n0.714704 0.677251 0.364347 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:03.817290Z",
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"structure_string": "Si6 Sb4 O18\n1.0\n6.920375 0.000001 -0.000008\n-3.460186 5.993225 -0.000008\n-0.000008 -0.000019 9.323547\nSi Sb O\n6 4 18\ndirect\n0.206877 0.926026 0.249999 Si\n0.073977 0.280847 0.250000 Si\n0.280849 0.206873 0.750000 Si\n0.719157 0.793126 0.250000 Si\n0.926029 0.719152 0.750000 Si\n0.793130 0.073973 0.750001 Si\n0.666671 0.333334 0.018465 Sb\n0.666669 0.333332 0.481536 Sb\n0.333336 0.666665 0.981536 Sb\n0.333337 0.666668 0.518465 Sb\n0.421571 0.325764 0.604827 O\n0.674238 0.095802 0.604828 O\n0.904200 0.578431 0.895172 O\n0.904201 0.578432 0.604826 O\n0.935572 0.752523 0.249999 O\n0.752526 0.816954 0.750000 O\n0.421569 0.325765 0.895174 O\n0.578437 0.674236 0.395174 O\n0.095806 0.421568 0.104827 O\n0.247481 0.183045 0.250000 O\n0.064435 0.247476 0.750001 O\n0.095806 0.421568 0.395174 O\n0.674239 0.095803 0.895174 O\n0.325768 0.904197 0.395172 O\n0.325768 0.904196 0.104826 O\n0.183047 0.935566 0.750000 O\n0.578436 0.674234 0.104827 O\n0.816960 0.064433 0.250000 O\n",
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{
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"structure_string": "Tl8 Se12 O36\n1.0\n4.558729 0.000000 -0.523856\n0.000000 11.417444 0.000000\n0.000350 0.000000 16.904100\nTl Se O\n8 12 36\ndirect\n0.816133 0.061114 0.705298 Tl\n0.683868 0.561113 0.794701 Tl\n0.266280 0.849913 0.875224 Tl\n0.766280 0.650086 0.375224 Tl\n0.183867 0.938886 0.294702 Tl\n0.233720 0.349914 0.624775 Tl\n0.316133 0.438886 0.205298 Tl\n0.733720 0.150086 0.124775 Tl\n0.275893 0.105595 0.540547 Se\n0.307880 0.821681 0.686426 Se\n0.783641 0.559080 0.587298 Se\n0.807880 0.678318 0.186426 Se\n0.283640 0.940920 0.087299 Se\n0.216360 0.440920 0.412701 Se\n0.724107 0.894405 0.459452 Se\n0.775893 0.394405 0.040547 Se\n0.692120 0.178318 0.313574 Se\n0.716360 0.059080 0.912701 Se\n0.192120 0.321682 0.813574 Se\n0.224107 0.605595 0.959452 Se\n0.029729 0.025925 0.587717 O\n0.790075 0.629853 0.678166 O\n0.686253 0.566147 0.248247 O\n0.288003 0.586465 0.388464 O\n0.892367 0.388373 0.843709 O\n0.970271 0.974075 0.412283 O\n0.290075 0.870146 0.178166 O\n0.711997 0.413535 0.611536 O\n0.654993 0.964845 0.080907 O\n0.788003 0.913534 0.888464 O\n0.529730 0.474075 0.087717 O\n0.571451 0.259748 0.226730 O\n0.845008 0.464845 0.419093 O\n0.813747 0.066147 0.251752 O\n0.313747 0.433852 0.751753 O\n0.071451 0.240252 0.726730 O\n0.928549 0.759747 0.273270 O\n0.400884 0.736398 0.984203 O\n0.107633 0.611626 0.156291 O\n0.709925 0.129853 0.821834 O\n0.997565 0.330749 0.122627 O\n0.502435 0.830749 0.377372 O\n0.470271 0.525925 0.912283 O\n0.607633 0.888373 0.656290 O\n0.345008 0.035154 0.919093 O\n0.392367 0.111627 0.343709 O\n0.428549 0.740252 0.773270 O\n0.002435 0.669251 0.877372 O\n0.209925 0.370147 0.321834 O\n0.211997 0.086465 0.111536 O\n0.154992 0.535154 0.580907 O\n0.497565 0.169251 0.622627 O\n0.186253 0.933852 0.748247 O\n0.099116 0.236398 0.515796 O\n0.900884 0.763602 0.484203 O\n0.599117 0.263602 0.015796 O\n",
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{
"id": "jvasp-37358",
"created_at": "2022-09-04T14:38:02.141147Z",
"updated_at": "2022-09-04T14:38:02.141164Z",
"structure_string": "Tl4 I6 O18\n1.0\n7.114901 0.035064 0.001072\n-2.213423 -6.788189 0.021248\n-3.090743 0.388135 -10.122283\nTl I O\n4 6 18\ndirect\n0.000000 0.500000 -0.000000 Tl\n0.159376 0.464869 0.400418 Tl\n0.840625 0.535132 0.599582 Tl\n0.500000 0.000000 0.000000 Tl\n0.960850 0.024433 0.809408 I\n0.554091 0.468766 0.192518 I\n0.039151 0.975568 0.190592 I\n0.591433 0.950004 0.370948 I\n0.408568 0.049997 0.629051 I\n0.445910 0.531235 0.807482 I\n0.717488 0.650019 0.810528 O\n0.152871 0.951383 0.952575 O\n0.847130 0.048618 0.047424 O\n0.431677 0.667424 0.949650 O\n0.568324 0.332577 0.050350 O\n0.321507 0.665220 0.674468 O\n0.678494 0.334781 0.325531 O\n0.282513 0.349982 0.189472 O\n0.412585 0.302670 0.585471 O\n0.954685 0.047363 0.322914 O\n0.081568 0.292975 0.814875 O\n0.918433 0.707027 0.185125 O\n0.458827 0.874303 0.191069 O\n0.587416 0.697332 0.414529 O\n0.663873 0.061343 0.606614 O\n0.336128 0.938659 0.393385 O\n0.045316 0.952639 0.677086 O\n0.541174 0.125698 0.808930 O\n",
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{
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"structure_string": "Pr4 Al18 Ir6\n1.0\n7.614784 -0.006181 0.000000\n-3.740032 6.633034 0.000000\n-0.000000 -0.000000 9.682644\nPr Al Ir\n4 18 6\ndirect\n0.995519 0.670435 0.250000 Pr\n0.004480 0.329564 0.750000 Pr\n0.670435 0.995519 0.250000 Pr\n0.329564 0.004480 0.750000 Pr\n0.454758 0.661122 0.750000 Al\n0.545242 0.338878 0.250000 Al\n0.661122 0.454758 0.750000 Al\n0.338878 0.545242 0.250000 Al\n0.334668 0.334668 0.951005 Al\n0.665332 0.665332 0.048995 Al\n0.665332 0.665332 0.451005 Al\n0.334668 0.334668 0.548994 Al\n0.335113 0.003030 0.071835 Al\n0.664886 0.996970 0.571835 Al\n0.003030 0.335113 0.428165 Al\n0.335113 0.003030 0.428165 Al\n0.996970 0.664886 0.571835 Al\n0.996970 0.664886 0.928165 Al\n0.003030 0.335113 0.071835 Al\n0.868523 0.868523 0.750000 Al\n0.131477 0.131477 0.250000 Al\n0.664886 0.996970 0.928165 Al\n0.000000 0.000000 0.000000 Ir\n0.670605 0.329395 -0.000000 Ir\n0.329395 0.670605 -0.000000 Ir\n0.329395 0.670605 0.500000 Ir\n0.670605 0.329395 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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},
{
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"created_at": "2022-09-04T14:37:19.366214Z",
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"structure_string": "Al4 Bi6 O18\n1.0\n-5.257377 -0.001701 0.000586\n2.627052 5.038382 -0.028510\n0.001132 -0.805840 -13.808980\nAl Bi O\n4 6 18\ndirect\n0.970422 0.919086 0.756128 Al\n0.629687 0.247122 0.107760 Al\n0.617242 0.246302 0.607735 Al\n0.948673 0.919288 0.256136 Al\n0.333351 0.679760 0.149645 Bi\n0.697324 0.355390 0.849249 Bi\n0.019834 0.038166 0.487445 Bi\n0.657743 0.355379 0.349057 Bi\n0.346177 0.679082 0.649802 Bi\n0.018046 0.038076 0.987487 Bi\n0.737412 0.760135 0.865722 O\n0.214964 0.018924 0.646804 O\n0.374977 0.925886 0.029712 O\n0.987367 0.193777 0.345223 O\n0.653428 0.545228 0.686770 O\n0.335985 0.061591 0.210075 O\n0.989483 0.408162 0.561200 O\n0.892322 0.546177 0.186940 O\n0.123250 0.672906 0.777744 O\n0.206279 0.193635 0.845084 O\n0.804127 0.019946 0.147146 O\n0.477481 0.354784 0.503439 O\n0.549597 0.673115 0.277754 O\n0.419179 0.408805 0.061219 O\n0.022786 0.760435 0.366012 O\n0.725156 0.061148 0.710001 O\n0.551189 0.924833 0.529731 O\n0.878158 0.356114 0.003568 O\n",
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{
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"structure_string": "Si6 Bi4 O18\n1.0\n6.844076 -0.000000 -0.000000\n-3.422038 5.927144 0.000000\n0.000000 0.000000 9.655470\nSi Bi O\n6 4 18\ndirect\n0.218235 0.280783 0.750000 Si\n0.719217 0.937451 0.750000 Si\n0.781765 0.719217 0.250000 Si\n0.937452 0.218235 0.250000 Si\n0.062548 0.781765 0.750000 Si\n0.280783 0.062548 0.250000 Si\n0.333333 0.666667 0.471291 Bi\n0.333333 0.666667 0.028709 Bi\n0.666667 0.333333 0.528709 Bi\n0.666667 0.333333 0.971291 Bi\n0.071460 0.656245 0.608817 O\n0.415215 0.071461 0.108817 O\n0.751769 0.946055 0.250000 O\n0.656246 0.584785 0.391183 O\n0.656246 0.584785 0.108817 O\n0.071460 0.656245 0.891183 O\n0.415215 0.071461 0.391183 O\n0.805715 0.751769 0.750000 O\n0.946056 0.194285 0.750000 O\n0.928540 0.343754 0.108817 O\n0.928540 0.343754 0.391183 O\n0.053944 0.805714 0.250000 O\n0.343754 0.415215 0.608817 O\n0.343754 0.415215 0.891183 O\n0.584785 0.928539 0.608817 O\n0.194285 0.248231 0.250000 O\n0.248231 0.053945 0.750000 O\n0.584785 0.928539 0.891183 O\n",
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{
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},
{
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"created_at": "2022-09-04T14:38:48.665187Z",
"updated_at": "2022-09-04T14:38:48.665212Z",
"structure_string": "Y4 Ga18 Ir6\n1.0\n7.572701 0.004755 0.000000\n-3.774928 6.564735 0.000000\n-0.000000 0.000000 9.517489\nY Ga Ir\n4 18 6\ndirect\n0.997272 0.669326 0.250000 Y\n0.002728 0.330674 0.750000 Y\n0.669326 0.997272 0.250000 Y\n0.330674 0.002728 0.750000 Y\n0.453618 0.661104 0.750000 Ga\n0.546382 0.338896 0.250000 Ga\n0.661104 0.453618 0.750000 Ga\n0.338896 0.546382 0.250000 Ga\n0.332039 0.332039 0.932361 Ga\n0.667961 0.667961 0.067639 Ga\n0.667961 0.667961 0.432361 Ga\n0.332039 0.332039 0.567639 Ga\n0.334569 0.999059 0.080820 Ga\n0.665431 0.000941 0.580820 Ga\n0.999059 0.334570 0.419180 Ga\n0.334569 0.999059 0.419180 Ga\n0.000940 0.665430 0.580820 Ga\n0.000940 0.665430 0.919180 Ga\n0.999059 0.334570 0.080820 Ga\n0.870960 0.870960 0.750000 Ga\n0.129040 0.129040 0.250000 Ga\n0.665431 0.000941 0.919180 Ga\n0.000000 0.000000 0.000000 Ir\n0.671073 0.328927 -0.000000 Ir\n0.328926 0.671073 -0.000000 Ir\n0.328926 0.671073 0.500000 Ir\n0.671073 0.328927 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-Ir-Y",
"density": 9.696844680961084,
"density_atomic": 0.05915764221422465,
"volume": 473.3116289287694,
"volume_molar": 10.17981875983549,
"formula_full": "Y4 Ga18 Ir6",
"formula_reduced": "Y2(Ga3Ir)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 1.3411596517857145,
"spacegroup": 63
},
{
"id": "jvasp-116566",
"created_at": "2022-09-04T14:38:44.003697Z",
"updated_at": "2022-09-04T14:38:44.003741Z",
"structure_string": "Yb4 Ga18 Co6\n1.0\n7.276332 -0.004038 0.000000\n-3.593404 6.327121 0.000000\n-0.000000 -0.000000 9.530784\nYb Ga Co\n4 18 6\ndirect\n0.331037 0.001100 0.250000 Yb\n0.998900 0.668962 0.750000 Yb\n0.668963 0.998900 0.750000 Yb\n0.001100 0.331037 0.250000 Yb\n0.665187 0.445708 0.250000 Ga\n0.554292 0.334813 0.750000 Ga\n0.334813 0.554291 0.750000 Ga\n0.445709 0.665187 0.250000 Ga\n0.881745 0.881744 0.250000 Ga\n0.118255 0.118255 0.750000 Ga\n0.334923 0.334923 0.438960 Ga\n0.665077 0.665077 0.561040 Ga\n0.334923 0.334923 0.061040 Ga\n0.002157 0.334130 0.568624 Ga\n0.665870 0.997842 0.431376 Ga\n0.002157 0.334130 0.931375 Ga\n0.665870 0.997842 0.068624 Ga\n0.997843 0.665869 0.431376 Ga\n0.334130 0.002157 0.568624 Ga\n0.997843 0.665869 0.068624 Ga\n0.334130 0.002157 0.931375 Ga\n0.665077 0.665077 0.938959 Ga\n0.671713 0.328287 -0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.328287 0.671713 -0.000000 Co\n0.328287 0.671713 0.500000 Co\n0.671713 0.328287 0.500000 Co\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Ga-Yb",
"density": 8.709887169969347,
"density_atomic": 0.06383335318810217,
"volume": 438.6421612145371,
"volume_molar": 9.434160136087698,
"formula_full": "Yb4 Ga18 Co6",
"formula_reduced": "Yb2(Ga3Co)3",
"formula_anonymous": "A2B3C9",
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"spacegroup": 63
},
{
"id": "jvasp-116612",
"created_at": "2022-09-04T14:38:43.507727Z",
"updated_at": "2022-09-04T14:38:43.507747Z",
"structure_string": "Lu4 Al18 Ir6\n1.0\n7.503671 0.001573 0.000000\n-3.706027 6.524603 0.000000\n0.000000 -0.000000 9.420392\nLu Al Ir\n4 18 6\ndirect\n0.995775 0.672120 0.250000 Lu\n0.004224 0.327879 0.750000 Lu\n0.672120 0.995775 0.250000 Lu\n0.327879 0.004224 0.750000 Lu\n0.450389 0.660658 0.750000 Al\n0.549610 0.339341 0.250000 Al\n0.660658 0.450389 0.750000 Al\n0.339341 0.549610 0.250000 Al\n0.332814 0.332814 0.942969 Al\n0.667185 0.667185 0.057031 Al\n0.667185 0.667185 0.442969 Al\n0.332814 0.332814 0.557030 Al\n0.335369 0.000474 0.075787 Al\n0.664630 0.999525 0.575787 Al\n0.000474 0.335369 0.424213 Al\n0.335369 0.000474 0.424213 Al\n0.999525 0.664630 0.575787 Al\n0.999525 0.664630 0.924213 Al\n0.000474 0.335369 0.075787 Al\n0.871364 0.871364 0.750000 Al\n0.128635 0.128635 0.250000 Al\n0.664630 0.999525 0.924213 Al\n0.000000 0.000000 0.000000 Ir\n0.672275 0.327724 -0.000000 Ir\n0.327724 0.672275 -0.000000 Ir\n0.327724 0.672275 0.500000 Ir\n0.672275 0.327724 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Al-Ir-Lu",
"density": 8.419777643981874,
"density_atomic": 0.06070290450534741,
"volume": 461.2629367270793,
"volume_molar": 9.920679758362306,
"formula_full": "Lu4 Al18 Ir6",
"formula_reduced": "Lu2(Al3Ir)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.740880714285714,
"spacegroup": 63
}
]
}