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{
"id": "jvasp-108699",
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"structure_string": "K6 Bi4\n1.0\n6.627695 -0.009893 1.245215\n-0.517498 6.607468 1.245215\n-0.063639 -0.068715 9.313486\nK Bi\n6 4\ndirect\n0.652064 0.759797 0.513269 K\n0.347936 0.240204 0.486733 K\n0.240203 0.347937 0.986733 K\n0.759797 0.652064 0.013269 K\n0.847447 0.152554 0.750001 K\n0.152553 0.847447 0.250001 K\n0.325827 0.887866 0.847900 Bi\n0.674173 0.112136 0.152101 Bi\n0.112135 0.674174 0.652101 Bi\n0.887865 0.325828 0.347900 Bi\n",
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"structure_string": "Nd2 Al14 Au6\n1.0\n7.161472 -0.005453 4.576972\n2.503947 6.709468 4.576972\n-0.007862 -0.005453 8.499135\nNd Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500001 0.500000 Nd\n0.647656 0.431100 0.830982 Al\n0.169018 0.352344 0.568901 Al\n0.330983 0.931099 0.147656 Al\n0.931099 0.147657 0.330982 Al\n0.750000 0.750001 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.147656 0.330983 0.931099 Al\n0.352344 0.568902 0.169017 Al\n0.852344 0.669018 0.068901 Al\n0.068902 0.852344 0.669017 Al\n0.669017 0.068902 0.852344 Al\n0.830982 0.647657 0.431098 Al\n0.431099 0.830983 0.647656 Al\n0.568901 0.169018 0.352344 Al\n0.250000 0.570818 0.929183 Au\n0.070817 0.750000 0.429183 Au\n0.750000 0.429184 0.070816 Au\n0.429183 0.070817 0.750000 Au\n0.929183 0.250001 0.570817 Au\n0.570817 0.929184 0.249999 Au\n",
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{
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"created_at": "2022-09-04T14:38:02.633026Z",
"updated_at": "2022-09-04T14:38:02.633052Z",
"structure_string": "Rb8 Sn2 O8\n1.0\n6.795586 0.005210 0.057453\n2.713946 6.258800 0.018033\n1.904665 2.674371 9.628678\nRb Sn O\n8 2 8\ndirect\n0.741868 0.591603 0.164130 Rb\n0.258134 0.408397 0.835870 Rb\n0.764714 0.239397 0.967196 Rb\n0.235288 0.760603 0.032804 Rb\n0.278798 0.508041 0.440947 Rb\n0.721204 0.491959 0.559052 Rb\n0.789768 0.030109 0.376942 Rb\n0.210234 0.969891 0.623058 Rb\n0.277185 0.156066 0.247622 Sn\n0.722817 0.843934 0.752377 Sn\n0.871200 0.839677 0.904768 O\n0.128801 0.160323 0.095232 O\n0.036158 0.303208 0.374252 O\n0.963844 0.696792 0.625748 O\n0.466589 0.336383 0.188675 O\n0.533413 0.663617 0.811325 O\n0.454166 0.850742 0.353149 O\n0.545836 0.149258 0.646851 O\n",
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{
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"created_at": "2022-09-04T14:37:09.946013Z",
"updated_at": "2022-09-04T14:37:09.946034Z",
"structure_string": "Al8 H24 O24\n1.0\n8.696277 0.119126 0.157301\n0.068797 5.079924 0.028779\n0.164805 0.052175 9.258694\nAl H O\n8 24 24\ndirect\n0.840452 0.033829 0.510447 Al\n0.340393 0.468694 0.483599 Al\n0.153013 0.500124 0.990630 Al\n0.666681 0.017401 0.017813 Al\n0.170786 0.981261 0.486849 Al\n0.669731 0.534374 0.510679 Al\n0.814173 0.494408 0.021047 Al\n0.335982 0.010762 0.983181 Al\n0.381669 0.643943 0.811500 H\n0.309090 0.167246 0.697556 H\n0.787154 0.322717 0.299852 H\n0.698017 0.714731 0.801705 H\n0.415358 0.369886 0.117322 H\n0.597814 0.987415 0.392435 H\n0.184982 0.668396 0.696416 H\n0.778760 0.817121 0.230556 H\n0.802340 0.210049 0.801915 H\n0.208563 0.790629 0.218763 H\n0.612846 0.161087 0.686742 H\n0.059878 0.911577 0.133760 H\n0.103299 0.144199 0.815354 H\n0.234865 0.277770 0.271607 H\n0.981344 0.681338 0.384823 H\n0.519058 0.337978 0.878507 H\n0.004243 0.353409 0.218981 H\n0.564323 0.358152 0.283203 H\n0.456228 0.825683 0.611839 H\n0.514220 0.682087 0.111546 H\n0.962551 0.836250 0.891502 H\n0.890161 0.653308 0.686658 H\n0.395291 0.847663 0.302039 H\n0.034874 0.336424 0.608000 H\n0.175788 0.652060 0.591777 O\n0.199097 0.288240 0.374369 O\n0.684445 0.862308 0.406664 O\n0.164155 0.826557 0.117047 O\n0.672466 0.691899 0.905384 O\n0.829371 0.354706 0.396466 O\n0.332001 0.143287 0.593719 O\n0.303666 0.702872 0.885032 O\n0.806444 0.814223 0.126060 O\n0.699356 0.233285 0.629533 O\n0.659580 0.323413 0.127025 O\n0.016671 0.145726 0.611079 O\n0.307519 0.779240 0.360764 O\n0.809852 0.724673 0.624525 O\n0.985518 0.645146 0.893428 O\n0.481977 0.869587 0.114166 O\n0.525290 0.372790 0.387983 O\n0.998539 0.362680 0.113651 O\n0.507917 0.145993 0.882394 O\n0.996613 0.872060 0.389433 O\n0.481765 0.634538 0.612175 O\n0.309554 0.315362 0.099734 O\n0.185688 0.201661 0.876986 O\n0.825283 0.180906 0.904605 O\n",
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{
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"created_at": "2022-09-04T14:37:43.268542Z",
"updated_at": "2022-09-04T14:37:43.268573Z",
"structure_string": "Te6 Mo1 W3 S2\n1.0\n3.463332 0.000000 -0.000000\n-1.731667 2.999337 -0.000013\n-0.000000 -0.000166 39.340741\nTe Mo W S\n6 1 3 2\ndirect\n0.333355 0.666712 0.328733 Te\n0.333354 0.666712 0.704791 Te\n0.666644 0.333289 0.422372 Te\n0.666648 0.333298 0.516913 Te\n0.333351 0.666704 0.234586 Te\n0.333352 0.666705 0.610353 Te\n0.666687 0.333376 0.281704 Mo\n0.333312 0.666624 0.093973 W\n0.333312 0.666626 0.469653 W\n0.666686 0.333375 0.657641 W\n0.666646 0.333294 0.056126 S\n0.666643 0.333287 0.131904 S\n",
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{
"id": "jvasp-54973",
"created_at": "2022-09-04T14:38:10.600161Z",
"updated_at": "2022-09-04T14:38:10.600184Z",
"structure_string": "Na2 B2 C8 N8\n1.0\n7.213470 0.000000 4.164699\n2.404490 6.800925 4.164699\n-0.000000 -0.000000 8.329398\nNa B C N\n2 2 8 8\ndirect\n0.625000 0.625000 0.625000 Na\n0.375000 0.375000 0.375000 Na\n0.875000 0.874999 0.875001 B\n0.125000 0.125000 0.125000 B\n0.108188 0.797270 0.797271 C\n0.797271 0.797270 0.797271 C\n0.797271 0.108187 0.797271 C\n0.202729 0.202729 0.202729 C\n0.202729 0.891812 0.202729 C\n0.202729 0.202729 0.891813 C\n0.797271 0.797270 0.108188 C\n0.891813 0.202729 0.202729 C\n0.740444 0.278667 0.740444 N\n0.259556 0.721332 0.259557 N\n0.259556 0.259556 0.259556 N\n0.278668 0.740443 0.740444 N\n0.740444 0.740443 0.740444 N\n0.721332 0.259556 0.259556 N\n0.740444 0.740443 0.278668 N\n0.259556 0.259556 0.721333 N\n",
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{
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"updated_at": "2022-09-04T14:38:33.228839Z",
"structure_string": "Ba6 Ru6 N10\n1.0\n6.213642 0.103457 -1.982053\n-2.271737 7.446985 -1.991505\n-0.660500 -0.133047 9.040008\nBa Ru N\n6 6 10\ndirect\n0.742031 0.413640 0.597976 Ba\n0.257969 0.586360 0.402024 Ba\n0.654366 0.882165 0.870482 Ba\n0.345633 0.117836 0.129518 Ba\n0.711128 0.689692 0.221703 Ba\n0.288871 0.310308 0.778297 Ba\n0.939563 0.169847 0.316993 Ru\n0.257603 0.004240 0.432894 Ru\n0.060437 0.830154 0.683007 Ru\n0.100713 0.661438 0.019895 Ru\n0.899286 0.338563 0.980105 Ru\n0.742396 -0.004240 0.567107 Ru\n0.189357 0.755429 0.870576 N\n0.817811 0.162173 0.772877 N\n0.182188 0.837828 0.227123 N\n0.723087 0.739425 0.551903 N\n0.276913 0.260576 0.448097 N\n0.759261 0.541280 0.917783 N\n0.240739 0.458721 0.082217 N\n0.276544 0.953212 0.627291 N\n0.723456 0.046789 0.372709 N\n0.810643 0.244571 0.129424 N\n",
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"structure_string": "Ca12 Mn2 N10\n1.0\n3.099810 -5.369027 -0.000000\n3.099810 5.369027 -0.000000\n0.000000 0.000000 12.272874\nCa Mn N\n12 2 10\ndirect\n-0.000000 0.605605 0.118872 Ca\n0.394395 0.394395 0.118872 Ca\n0.605605 -0.000000 0.381128 Ca\n-0.000000 0.605605 0.381128 Ca\n-0.000000 0.394395 0.881128 Ca\n0.394395 -0.000000 0.881128 Ca\n-0.000000 0.394395 0.618872 Ca\n0.394395 -0.000000 0.618872 Ca\n0.394395 0.394395 0.381128 Ca\n0.605605 0.605605 0.881128 Ca\n0.605605 -0.000000 0.118872 Ca\n0.605605 0.605605 0.618872 Ca\n0.000000 0.000000 0.250000 Mn\n0.000000 0.000000 0.750000 Mn\n0.712684 -0.000000 0.750000 N\n0.666667 0.333333 0.000000 N\n0.333333 0.666667 0.500000 N\n0.333333 0.666667 0.000000 N\n0.287316 -0.000000 0.250000 N\n0.287316 0.287316 0.750000 N\n0.712684 0.712684 0.250000 N\n-0.000000 0.712684 0.750000 N\n0.666667 0.333333 0.500000 N\n-0.000000 0.287316 0.250000 N\n",
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"created_at": "2022-09-04T14:37:16.960397Z",
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"structure_string": "Ca12 Mn2 N10\n1.0\n3.099810 -5.369027 0.000000\n3.099810 5.369027 0.000000\n0.000000 0.000000 12.272874\nCa Mn N\n12 2 10\ndirect\n0.605605 0.605605 0.881128 Ca\n-0.000000 0.394395 0.881128 Ca\n0.394395 -0.000000 0.618872 Ca\n0.605605 0.605605 0.618872 Ca\n0.394395 0.394395 0.118872 Ca\n0.605605 -0.000000 0.118872 Ca\n0.394395 0.394395 0.381128 Ca\n0.605605 -0.000000 0.381128 Ca\n-0.000000 0.394395 0.618872 Ca\n-0.000000 0.605605 0.118872 Ca\n0.394395 -0.000000 0.881128 Ca\n-0.000000 0.605605 0.381128 Ca\n0.000000 0.000000 0.750000 Mn\n0.000000 0.000000 0.250000 Mn\n0.287316 -0.000000 0.250000 N\n0.666667 0.333333 0.000000 N\n0.333333 0.666667 0.500000 N\n0.333333 0.666667 0.000000 N\n0.712684 -0.000000 0.750000 N\n-0.000000 0.287316 0.250000 N\n-0.000000 0.712684 0.750000 N\n0.712684 0.712684 0.250000 N\n0.666667 0.333333 0.500000 N\n0.287316 0.287316 0.750000 N\n",
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{
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"created_at": "2022-09-04T14:37:06.207946Z",
"updated_at": "2022-09-04T14:37:06.207963Z",
"structure_string": "Rb8 Sn2 O6\n1.0\n3.327176 9.650835 -0.147444\n-3.327176 9.650835 0.147444\n-2.598005 0.000000 6.475796\nRb Sn O\n8 2 6\ndirect\n0.597698 0.721870 0.808945 Rb\n0.457609 0.486858 0.721543 Rb\n0.037016 0.062904 0.741994 Rb\n0.347855 0.233119 0.880270 Rb\n0.278131 0.402302 0.308944 Rb\n0.513142 0.542391 0.221543 Rb\n0.937096 0.962985 0.241994 Rb\n0.766882 0.652145 0.380270 Rb\n0.875244 0.846894 0.722052 Sn\n0.153106 0.124756 0.222052 Sn\n0.165463 0.684899 0.947042 O\n0.033681 0.647635 0.542416 O\n0.315101 0.834537 0.447042 O\n0.352366 0.966319 0.042415 O\n0.708776 0.150796 0.528426 O\n0.849205 0.291224 0.028426 O\n",
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"created_at": "2022-09-04T14:38:44.957908Z",
"updated_at": "2022-09-04T14:38:44.957934Z",
"structure_string": "Tb10 Ga6\n1.0\n6.893860 0.071138 -5.636243\n-1.505781 6.727778 -5.636243\n-0.056377 -0.071138 8.904458\nTb Ga\n10 6\ndirect\n0.500000 0.500000 0.000001 Tb\n0.000000 0.000000 0.000000 Tb\n0.521880 0.021880 0.840871 Tb\n0.181009 0.681009 0.159129 Tb\n0.021880 0.181009 0.500000 Tb\n0.681009 0.521880 0.500001 Tb\n0.478120 0.978120 0.159130 Tb\n0.818991 0.318991 0.840872 Tb\n0.978120 0.818992 0.500001 Tb\n0.318991 0.478120 0.500000 Tb\n0.250000 0.250000 0.000000 Ga\n0.750000 0.750000 0.000001 Ga\n0.878318 0.378318 0.256635 Ga\n0.121682 0.621682 0.743366 Ga\n0.378318 0.121682 0.500000 Ga\n0.621682 0.878318 0.500001 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Ga"
],
"chemical_system": "Ga-Tb",
"density": 8.161537209791948,
"density_atomic": 0.039171256433257404,
"volume": 408.4627723714164,
"volume_molar": 15.37387694025318,
"formula_full": "Tb10 Ga6",
"formula_reduced": "Tb5Ga3",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.8377567,
"spacegroup": 140
}
]
}