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{
"id": "jvasp-47712",
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"structure_string": "Al6 Cr2 O12\n1.0\n0.000000 5.222227 -0.002195\n4.858534 0.000000 0.000000\n0.000000 -0.707719 -7.108771\nAl Cr O\n6 2 12\ndirect\n0.294587 0.998216 0.853031 Al\n0.800038 0.497931 0.850134 Al\n0.205058 0.497655 0.646483 Al\n0.294587 0.001783 0.353031 Al\n0.800039 0.502068 0.350134 Al\n0.205058 0.502344 0.146483 Al\n0.699951 0.998015 0.649800 Cr\n0.699951 0.001984 0.149800 Cr\n0.153502 0.343726 0.402970 O\n0.851929 0.361284 0.095693 O\n0.646556 0.163686 0.398291 O\n0.499596 0.690316 0.253601 O\n0.009515 0.199046 0.755120 O\n0.851929 0.638715 0.595693 O\n0.339270 0.846116 0.594878 O\n0.153502 0.656273 0.902970 O\n0.009515 0.800953 0.255120 O\n0.646556 0.836313 0.898291 O\n0.499596 0.309683 0.753601 O\n0.339270 0.153883 0.094878 O\n",
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{
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"structure_string": "Al6 F18\n1.0\n6.964331 0.016662 0.000000\n-3.466496 6.040330 0.000000\n0.000000 0.000000 7.138501\nAl F\n6 18\ndirect\n0.500000 0.500000 0.000000 Al\n-0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 -0.000000 0.500000 Al\n0.500000 -0.000000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.420698 0.210743 0.466271 F\n0.214376 0.785623 0.461766 F\n0.789257 0.579301 0.033729 F\n0.214376 0.785623 0.038234 F\n0.785623 0.214377 0.961766 F\n0.554719 0.005170 0.250000 F\n0.785623 0.214377 0.538234 F\n0.789257 0.579301 0.466271 F\n0.005170 0.554719 0.750000 F\n0.420698 0.210743 0.033729 F\n0.529360 0.470640 0.750000 F\n0.994830 0.445280 0.250000 F\n0.579301 0.789257 0.966271 F\n0.210742 0.420698 0.966271 F\n0.470639 0.529360 0.250000 F\n0.445280 0.994830 0.750000 F\n0.579301 0.789257 0.533729 F\n0.210742 0.420698 0.533729 F\n",
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{
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"updated_at": "2022-09-04T14:38:09.963729Z",
"structure_string": "Al6 Fe2\n1.0\n2.688405 -4.656455 0.000000\n2.688405 4.656455 -0.000000\n-0.000000 0.000000 4.384799\nAl Fe\n6 2\ndirect\n0.343395 0.171697 0.249980 Al\n0.828305 0.171697 0.249980 Al\n0.828305 0.656607 0.249980 Al\n0.656607 0.828305 0.750020 Al\n0.171697 0.828305 0.750020 Al\n0.171697 0.343395 0.750020 Al\n0.666668 0.333334 0.749892 Fe\n0.333334 0.666668 0.250108 Fe\n",
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{
"id": "jvasp-102641",
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"updated_at": "2022-09-04T14:37:00.768532Z",
"structure_string": "Al6 Ge1 W1\n1.0\n5.044661 0.000000 0.000000\n0.000000 5.044661 0.000000\n-0.000000 0.000000 5.044661\nAl Ge W\n6 1 1\ndirect\n0.244544 0.000000 0.500000 Al\n0.755456 0.000000 0.500000 Al\n0.500000 0.244544 -0.000000 Al\n0.500000 0.755456 -0.000000 Al\n-0.000000 0.500000 0.244544 Al\n-0.000000 0.500000 0.755456 Al\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 W\n",
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{
"id": "jvasp-96839",
"created_at": "2022-09-04T14:36:32.925675Z",
"updated_at": "2022-09-04T14:36:32.925699Z",
"structure_string": "Al6 H18\n1.0\n5.414222 0.000000 -0.000000\n0.000000 5.809912 0.000000\n-0.000000 0.000000 7.391115\nAl H\n6 18\ndirect\n0.212055 0.000000 0.913108 Al\n0.787944 0.000000 0.086893 Al\n0.712055 0.500000 0.586893 Al\n0.000000 0.500000 0.000000 Al\n0.287944 0.500000 0.413107 Al\n0.500000 0.000000 0.500000 Al\n0.297697 0.201852 0.414671 H\n0.202303 0.298148 0.914672 H\n0.702303 0.201852 0.585329 H\n0.297697 0.798148 0.414671 H\n0.322624 0.000000 0.697595 H\n0.900394 0.000000 0.861527 H\n0.500000 0.000000 0.000000 H\n0.177376 0.500000 0.197594 H\n0.599605 0.500000 0.361527 H\n0.702303 0.798148 0.585329 H\n0.797697 0.298148 0.085329 H\n0.677376 0.000000 0.302406 H\n0.202303 0.701852 0.914672 H\n0.822624 0.500000 0.802406 H\n0.099606 0.000000 0.138473 H\n0.797697 0.701852 0.085329 H\n0.400394 0.500000 0.638474 H\n0.000000 0.500000 0.500000 H\n",
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{
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"created_at": "2022-09-04T14:38:12.431902Z",
"updated_at": "2022-09-04T14:38:12.431925Z",
"structure_string": "Al6 Ir2\n1.0\n2.152585 -3.728386 0.000000\n2.152585 3.728386 -0.000000\n-0.000000 0.000000 7.811652\nAl Ir\n6 2\ndirect\n0.000000 0.000000 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.666666 0.333332 0.421235 Al\n0.333332 0.666666 0.921235 Al\n0.333332 0.666666 0.578764 Al\n0.666666 0.333332 0.078765 Al\n0.666666 0.333332 0.750000 Ir\n0.333332 0.666666 0.250000 Ir\n",
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},
{
"id": "jvasp-20753",
"created_at": "2022-09-04T14:37:38.837910Z",
"updated_at": "2022-09-04T14:37:38.837927Z",
"structure_string": "Al6 Ir2\n1.0\n2.152586 -3.728387 -0.000000\n2.152586 3.728387 0.000000\n-0.000000 0.000000 7.811655\nAl Ir\n6 2\ndirect\n0.000000 0.000000 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.666668 0.333334 0.421235 Al\n0.333334 0.666668 0.921235 Al\n0.333334 0.666668 0.578764 Al\n0.666668 0.333334 0.078765 Al\n0.666668 0.333334 0.750000 Ir\n0.333334 0.666668 0.250000 Ir\n",
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},
{
"id": "jvasp-97436",
"created_at": "2022-09-04T14:38:17.716312Z",
"updated_at": "2022-09-04T14:38:17.716338Z",
"structure_string": "Al6 Pb10 F38\n1.0\n6.851581 0.000671 2.403264\n3.342883 10.074375 1.141066\n-0.019958 -0.000714 10.709258\nAl Pb F\n6 10 38\ndirect\n0.246454 0.997958 0.003637 Al\n0.672967 0.483588 0.168223 Al\n0.837981 0.833513 0.481716 Al\n0.327032 0.516412 0.831778 Al\n0.753545 0.002042 0.996364 Al\n0.162018 0.166487 0.518285 Al\n0.240723 0.536646 0.476414 Pb\n0.558716 0.153356 0.726088 Pb\n0.922402 0.327012 0.844068 Pb\n0.283398 0.275635 0.157121 Pb\n0.441283 0.846644 0.273913 Pb\n0.253025 0.843775 0.672528 Pb\n0.077597 0.672988 0.155932 Pb\n0.716601 0.724365 0.842879 Pb\n0.759277 0.463354 0.523587 Pb\n0.746974 0.156225 0.327472 Pb\n0.858066 0.938747 0.827738 F\n0.217754 0.995161 0.474149 F\n0.621464 0.811727 0.617399 F\n0.876034 0.540160 0.705114 F\n0.000000 0.000000 0.000000 F\n0.418508 0.653403 0.843269 F\n0.930888 0.367616 0.125209 F\n0.928928 0.167846 0.654548 F\n0.141933 0.061253 0.172263 F\n0.309065 0.106750 0.632511 F\n0.690934 0.893250 0.367489 F\n0.591986 0.399165 0.778348 F\n0.378535 0.188272 0.382601 F\n0.500000 -0.000000 -0.000000 F\n0.581491 0.346597 0.156732 F\n0.994876 0.768773 0.594168 F\n0.408013 0.600835 0.221653 F\n0.368210 0.562917 0.656787 F\n0.203997 0.164946 0.939392 F\n0.631789 0.437083 0.343213 F\n0.426178 0.709962 0.458223 F\n0.071072 0.832154 0.345453 F\n0.754896 0.618489 0.196862 F\n0.894899 0.662060 0.431790 F\n0.294213 0.474692 0.005359 F\n0.691573 0.170467 0.933825 F\n0.796002 0.835054 0.060608 F\n0.069111 0.632384 0.874792 F\n0.632188 0.066565 0.162549 F\n0.705787 0.525307 0.994641 F\n0.308426 0.829533 0.066175 F\n0.782245 0.004839 0.525852 F\n0.105100 0.337940 0.568210 F\n0.573821 0.290037 0.541777 F\n0.367811 0.933435 0.837452 F\n0.123965 0.459840 0.294886 F\n0.245104 0.381511 0.803139 F\n0.005123 0.231227 0.405833 F\n",
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{
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"structure_string": "Al6 Pb10 F38\n1.0\n6.900122 0.000000 2.468583\n3.450061 10.189365 1.234292\n0.017761 0.000000 10.828168\nAl Pb F\n6 10 38\ndirect\n0.666256 0.500000 0.167487 Al\n0.833743 0.832512 0.500000 Al\n0.333743 0.500000 0.832513 Al\n0.750000 0.000000 -0.000000 Al\n0.250000 0.000000 -0.000000 Al\n0.166256 0.167487 0.500000 Al\n0.250000 0.500000 0.500000 Pb\n0.929881 0.298456 0.841781 Pb\n0.750000 0.500000 0.500000 Pb\n0.728337 0.701544 0.841781 Pb\n0.228337 0.841781 0.701544 Pb\n0.070118 0.701544 0.158219 Pb\n0.271663 0.298456 0.158219 Pb\n0.570118 0.158219 0.701544 Pb\n0.429881 0.841781 0.298456 Pb\n0.771662 0.158219 0.298456 Pb\n0.661101 0.000000 0.177798 F\n0.076123 0.821599 0.370412 F\n0.893957 0.500000 0.712085 F\n0.731864 0.821599 0.370412 F\n0.268135 0.178400 0.629588 F\n0.338899 0.000000 0.822202 F\n0.231864 0.370412 0.821600 F\n0.500000 0.000000 -0.000000 F\n0.606042 0.287915 0.500000 F\n0.076656 0.346686 0.500000 F\n0.102277 0.629587 0.821600 F\n0.423343 0.500000 0.653314 F\n0.423877 0.629587 0.178400 F\n0.897723 0.370412 0.178400 F\n0.393957 0.712085 0.500000 F\n0.838899 0.000000 0.822202 F\n0.923876 0.178400 0.629587 F\n0.553464 0.370412 0.178400 F\n0.576123 0.370412 0.821600 F\n0.602277 0.821599 0.629587 F\n0.838899 0.822201 -0.000000 F\n0.161101 0.000000 0.177798 F\n0.946535 0.821599 0.629587 F\n0.755357 0.500000 0.989286 F\n0.397723 0.178400 0.370412 F\n0.923343 0.653314 0.500000 F\n0.338899 0.822201 -0.000000 F\n0.244643 0.500000 0.010714 F\n0.000000 0.000000 0.000000 F\n0.768135 0.629587 0.178400 F\n0.106043 0.500000 0.287915 F\n0.161101 0.177798 -0.000000 F\n0.446536 0.629587 0.821600 F\n0.661101 0.177798 -0.000000 F\n0.255357 0.989285 0.500000 F\n0.576656 0.500000 0.346686 F\n0.053464 0.178400 0.370413 F\n0.744643 0.010714 0.500000 F\n",
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{
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"created_at": "2022-09-04T14:38:13.634678Z",
"updated_at": "2022-09-04T14:38:13.634694Z",
"structure_string": "Al6 Pt10\n1.0\n4.003127 0.000000 0.000000\n0.000000 5.473913 0.000000\n0.000000 0.000000 10.917031\nAl Pt\n6 10\ndirect\n0.500000 0.179137 0.640136 Al\n0.500000 0.820862 0.359863 Al\n0.500000 0.679137 0.859863 Al\n0.500000 0.320863 0.140136 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.292428 0.393099 Pt\n0.500000 0.707572 0.606901 Pt\n0.500000 0.792427 0.106901 Pt\n0.500000 0.207572 0.893099 Pt\n0.000000 0.426010 0.729348 Pt\n0.000000 0.573989 0.270651 Pt\n0.000000 0.926010 0.770651 Pt\n0.000000 0.073990 0.229348 Pt\n0.000000 0.500000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
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{
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"structure_string": "Al6 Pt4\n1.0\n2.054021 -3.557669 0.000000\n2.054021 3.557669 -0.000000\n0.000000 0.000000 11.345275\nAl Pt\n6 4\ndirect\n0.333333 0.666667 0.333587 Al\n0.666667 0.333333 0.666413 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.776872 Al\n0.000000 0.000000 0.223128 Al\n0.333333 0.666667 0.589490 Pt\n0.333333 0.666667 0.106830 Pt\n0.666667 0.333333 0.410510 Pt\n0.666667 0.333333 0.893170 Pt\n",
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{
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"structure_string": "Al6 Sb6 O18\n1.0\n5.672394 0.000000 0.000000\n-2.836197 4.912437 -0.000000\n0.000000 0.000000 13.070217\nAl Sb O\n6 6 18\ndirect\n0.666666 0.333333 0.265575 Al\n0.333333 0.666667 0.765576 Al\n0.666666 0.333333 0.765576 Al\n0.333333 0.666667 0.265575 Al\n0.000000 0.000000 0.729920 Al\n0.000000 0.000000 0.229920 Al\n0.297261 0.000000 0.984114 Sb\n0.297261 0.297262 0.484114 Sb\n-0.000000 0.702739 0.484114 Sb\n0.702738 0.702739 0.984114 Sb\n0.702738 0.000000 0.484114 Sb\n-0.000000 0.297262 0.984114 Sb\n-0.000000 0.473094 0.851717 O\n-0.000000 0.315778 0.195578 O\n-0.000000 0.684223 0.695578 O\n0.315777 0.315778 0.695578 O\n0.315778 0.000000 0.195578 O\n0.526906 0.000000 0.351717 O\n0.526906 0.526907 0.851717 O\n-0.000000 0.526907 0.351717 O\n0.666666 0.333333 0.527727 O\n0.473093 0.000000 0.851717 O\n0.000000 0.000000 0.364249 O\n0.000000 0.000000 0.864249 O\n0.333333 0.666667 0.027727 O\n0.684222 0.684223 0.195578 O\n0.333333 0.666667 0.527727 O\n0.666666 0.333333 0.027727 O\n0.473093 0.473094 0.351717 O\n0.684222 0.000000 0.695578 O\n",
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"volume_molar": 7.3109839162256085,
"formula_full": "Al6 Sb6 O18",
"formula_reduced": "AlSbO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.84864788,
"spacegroup": 185
}
]
}