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{
"id": "jvasp-29463",
"created_at": "2022-09-04T14:36:32.997818Z",
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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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"structure_string": "Li3 V2 F9\n1.0\n5.174590 0.000000 -0.000000\n-2.587296 4.883776 0.337280\n-0.000000 0.472571 7.312633\nLi V F\n3 2 9\ndirect\n0.183207 0.720779 0.462784 Li\n0.016548 -0.000000 0.000000 Li\n0.462429 0.279221 0.537215 Li\n0.385548 0.720777 0.848205 V\n0.664772 0.279224 0.151795 V\n0.977685 0.491065 0.952762 F\n0.267997 0.920913 0.667115 F\n0.357831 0.508117 0.645484 F\n0.788674 0.958559 0.802286 F\n0.486620 0.508936 0.047237 F\n0.347085 0.079088 0.332885 F\n0.381569 -0.000000 0.000000 F\n0.849715 0.491883 0.354515 F\n0.830116 0.041442 0.197714 F\n",
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{
"id": "jvasp-30314",
"created_at": "2022-09-04T14:38:03.817290Z",
"updated_at": "2022-09-04T14:38:03.817309Z",
"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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{
"id": "jvasp-12882",
"created_at": "2022-09-04T14:37:03.912120Z",
"updated_at": "2022-09-04T14:37:03.912141Z",
"structure_string": "Rb3 Sb2 Br9\n1.0\n3.883092 -6.725713 -0.000000\n3.883092 6.725713 0.000000\n0.000000 0.000000 9.650579\nRb Sb Br\n3 2 9\ndirect\n0.000000 0.000000 0.000000 Rb\n0.666667 0.333333 0.332950 Rb\n0.333333 0.666667 0.667050 Rb\n0.666667 0.333333 0.806440 Sb\n0.333333 0.666667 0.193560 Sb\n0.835506 0.671013 0.657908 Br\n0.835506 0.164493 0.657908 Br\n0.328986 0.164493 0.657908 Br\n0.671013 0.835506 0.342092 Br\n0.164493 0.835506 0.342092 Br\n0.500000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.164493 0.328986 0.342092 Br\n",
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{
"id": "jvasp-30150",
"created_at": "2022-09-04T14:36:47.440319Z",
"updated_at": "2022-09-04T14:36:47.440341Z",
"structure_string": "Ti6 V4 O18\n1.0\n10.091183 2.560396 -2.789716\n-10.091183 2.560396 2.789716\n-0.200777 0.000000 6.874056\nTi V O\n6 4 18\ndirect\n-0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.893877 0.257475 0.433650 Ti\n0.257475 0.893877 0.066350 Ti\n0.106124 0.742526 0.566351 Ti\n0.742526 0.106125 0.933650 Ti\n0.390910 0.516046 0.081137 V\n0.516046 0.390910 0.418864 V\n0.483956 0.609090 0.581137 V\n0.609090 0.483956 0.918864 V\n0.329502 0.385685 0.864618 O\n0.206402 0.773119 0.348894 O\n0.773119 0.206402 0.151106 O\n0.793600 0.226882 0.651107 O\n0.226882 0.793600 0.848894 O\n0.670499 0.614317 0.135383 O\n0.614317 0.670499 0.364617 O\n0.385685 0.329503 0.635383 O\n0.986155 0.188442 0.995590 O\n0.743265 0.456757 0.523426 O\n0.543245 0.256736 0.023426 O\n0.256736 0.543245 0.476574 O\n0.812617 0.812617 0.750000 O\n0.188442 0.986155 0.504411 O\n0.013847 0.811560 0.004411 O\n0.811559 0.013847 0.495589 O\n0.456757 0.743266 0.976574 O\n0.187385 0.187385 0.250000 O\n",
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{
"id": "jvasp-97545",
"created_at": "2022-09-04T14:36:02.277788Z",
"updated_at": "2022-09-04T14:36:02.277807Z",
"structure_string": "La4 Ge6 O18\n1.0\n7.322635 0.004677 -2.612938\n0.074015 2.883433 8.389132\n-0.049899 -2.900796 8.447959\nLa Ge O\n4 6 18\ndirect\n0.799773 0.915181 0.868210 La\n0.200227 0.084818 0.131790 La\n0.816920 0.225345 0.190341 La\n0.183080 0.774654 0.809659 La\n0.485536 0.323079 0.337040 Ge\n0.072977 0.425958 0.426801 Ge\n0.514464 0.676920 0.662961 Ge\n0.513489 0.764190 0.238014 Ge\n0.486511 0.235809 0.761987 Ge\n0.927023 0.574041 0.573200 Ge\n0.681773 0.217778 0.400521 O\n0.970867 0.883556 0.422397 O\n0.029133 0.116443 0.577604 O\n0.463586 0.117005 0.649284 O\n0.536414 0.882994 0.350717 O\n0.011017 0.577541 0.120018 O\n0.988983 0.422458 0.879983 O\n0.318226 0.782221 0.599480 O\n0.322829 0.964005 0.989163 O\n0.481895 0.351584 0.870550 O\n0.327647 0.487356 0.466969 O\n0.672353 0.512643 0.533032 O\n0.715651 0.675480 0.822554 O\n0.677171 0.035994 0.010837 O\n0.992080 0.709297 0.290215 O\n0.007920 0.290702 0.709786 O\n0.518105 0.648415 0.129451 O\n0.284349 0.324519 0.177446 O\n",
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{
"id": "jvasp-97000",
"created_at": "2022-09-04T14:36:07.082592Z",
"updated_at": "2022-09-04T14:36:07.082619Z",
"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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"created_at": "2022-09-04T14:38:11.424168Z",
"updated_at": "2022-09-04T14:38:11.424185Z",
"structure_string": "Fe4 C6 O18\n1.0\n7.575500 -0.000510 -0.012585\n-2.482652 7.157105 0.007472\n-2.472710 -3.492434 6.251077\nFe C O\n4 6 18\ndirect\n0.042550 0.547780 0.163660 Fe\n0.164276 0.042482 0.547237 Fe\n0.450337 0.450271 0.449718 Fe\n0.547848 0.164207 0.041931 Fe\n0.946202 0.174930 0.256137 C\n0.599972 0.410994 0.806634 C\n0.807259 0.599906 0.410460 C\n0.256718 0.946148 0.174374 C\n0.175003 0.256676 0.945607 C\n0.411062 0.807185 0.599349 C\n0.352792 0.315237 0.109007 O\n0.978810 0.709459 0.405960 O\n0.740363 0.396961 0.345507 O\n0.684495 0.473362 0.704346 O\n0.704982 0.684437 0.472836 O\n0.709528 0.406492 0.978183 O\n0.315267 0.109543 0.352165 O\n0.397032 0.346051 0.739764 O\n0.109591 0.352712 0.314658 O\n0.473428 0.704900 0.683875 O\n0.346113 0.740296 0.396404 O\n0.406573 0.978740 0.708906 O\n0.949255 0.081226 0.368658 O\n0.093956 0.078285 0.774710 O\n0.078334 0.775236 0.093322 O\n0.081270 0.369165 0.948633 O\n0.369213 0.949188 0.080645 O\n0.775285 0.093850 0.077753 O\n",
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{
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"created_at": "2022-09-04T14:38:50.591237Z",
"updated_at": "2022-09-04T14:38:50.591269Z",
"structure_string": "Tm4 Al18 Ir6\n1.0\n7.515828 0.007054 0.000000\n-3.716026 6.532907 0.000000\n0.000000 0.000000 9.449412\nTm Al Ir\n4 18 6\ndirect\n0.995702 0.671777 0.250000 Tm\n0.004298 0.328223 0.750000 Tm\n0.671777 0.995702 0.250000 Tm\n0.328223 0.004298 0.750000 Tm\n0.450892 0.660739 0.750000 Al\n0.549108 0.339261 0.250000 Al\n0.660739 0.450892 0.750000 Al\n0.339261 0.549108 0.250000 Al\n0.333047 0.333047 0.943939 Al\n0.666952 0.666952 0.056061 Al\n0.666952 0.666952 0.443939 Al\n0.333047 0.333047 0.556061 Al\n0.335303 0.000717 0.075243 Al\n0.664696 0.999283 0.575243 Al\n0.000717 0.335304 0.424757 Al\n0.335303 0.000717 0.424757 Al\n0.999283 0.664696 0.575243 Al\n0.999283 0.664696 0.924757 Al\n0.000717 0.335304 0.075243 Al\n0.871217 0.871217 0.750000 Al\n0.128783 0.128783 0.250000 Al\n0.664696 0.999283 0.924757 Al\n0.000000 0.000000 0.000000 Ir\n0.672089 0.327910 -0.000000 Ir\n0.327910 0.672090 -0.000000 Ir\n0.327910 0.672090 0.500000 Ir\n0.672089 0.327910 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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{
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"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",
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{
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"created_at": "2022-09-04T14:38:30.696802Z",
"updated_at": "2022-09-04T14:38:30.696828Z",
"structure_string": "Y4 Al18 Co6\n1.0\n7.379832 -0.003156 0.000000\n-3.611362 6.435837 0.000000\n0.000000 -0.000000 9.372330\nY Al Co\n4 18 6\ndirect\n0.006131 0.328344 0.750000 Y\n0.328344 0.006131 0.750000 Y\n0.671656 0.993869 0.250000 Y\n0.993869 0.671656 0.250000 Y\n0.998356 0.335040 0.070166 Al\n0.001644 0.664960 0.570166 Al\n0.335041 0.998356 0.429834 Al\n0.664959 0.001644 0.929834 Al\n0.998356 0.335040 0.429834 Al\n0.664959 0.001644 0.570166 Al\n0.124368 0.124368 0.250000 Al\n0.661749 0.446507 0.750000 Al\n0.875632 0.875632 0.750000 Al\n0.332464 0.332464 0.545058 Al\n0.335041 0.998356 0.070166 Al\n0.667536 0.667536 0.045058 Al\n0.001644 0.664960 0.929834 Al\n0.667536 0.667536 0.454942 Al\n0.553493 0.338251 0.250000 Al\n0.446507 0.661749 0.750000 Al\n0.338251 0.553493 0.250000 Al\n0.332464 0.332464 0.954942 Al\n0.000000 0.000000 0.000000 Co\n0.329196 0.670804 0.000000 Co\n0.670804 0.329195 0.500000 Co\n0.670804 0.329195 0.000000 Co\n0.329196 0.670804 0.500000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Co-Y",
"density": 4.458433230529692,
"density_atomic": 0.06291630051219385,
"volume": 445.035702545373,
"volume_molar": 9.571670156977593,
"formula_full": "Y4 Al18 Co6",
"formula_reduced": "Y2(Al3Co)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.6835384857142857,
"spacegroup": 63
},
{
"id": "jvasp-118972",
"created_at": "2022-09-04T14:38:31.261489Z",
"updated_at": "2022-09-04T14:38:31.261504Z",
"structure_string": "Yb3 Ga9 Pt2\n1.0\n7.800847 0.025777 -2.375024\n-0.827795 4.040302 -7.034581\n-0.002042 -0.025777 8.154382\nYb Ga Pt\n3 9 2\ndirect\n0.500001 0.500000 0.000000 Yb\n0.195841 0.195841 0.000000 Yb\n0.804160 0.804159 0.000001 Yb\n0.643490 0.363157 0.280333 Ga\n0.356511 0.636842 0.719667 Ga\n0.082824 0.363156 0.719667 Ga\n0.917178 0.636843 0.280334 Ga\n0.529034 0.159624 0.369410 Ga\n0.470967 0.840376 0.630590 Ga\n0.790214 0.159624 0.630590 Ga\n0.209787 0.840376 0.369410 Ga\n0.000000 0.499999 0.500000 Ga\n0.190937 -0.000000 0.190937 Pt\n0.809063 -0.000000 0.809063 Pt\n",
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"elements": [
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],
"chemical_system": "Ga-Pt-Yb",
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"volume": 255.69756476481115,
"volume_molar": 10.998905192877922,
"formula_full": "Yb3 Ga9 Pt2",
"formula_reduced": "Yb3Ga9Pt2",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 0.0,
"spacegroup": 71
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]
}