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{
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{
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"updated_at": "2022-09-04T14:38:48.320397Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.722610 0.011478 0.000058\n-0.015163 6.276704 0.000100\n-0.000366 0.000025 10.122512\nLi Cr P O\n4 4 4 16\ndirect\n0.251257 0.270136 0.297596 Li\n0.748748 0.729860 0.797601 Li\n0.751230 0.229841 0.796540 Li\n0.248772 0.770161 0.296534 Li\n0.794943 0.501987 0.078688 Cr\n0.205060 0.498016 0.578686 Cr\n0.294902 -0.001930 0.015451 Cr\n0.705100 0.001926 0.515450 Cr\n0.662896 0.521496 0.388939 P\n0.337100 0.478506 0.888941 P\n0.162924 0.978500 0.705191 P\n0.837077 0.021496 0.205191 P\n0.989242 0.515286 0.397495 O\n0.010756 0.484717 0.897495 O\n0.447811 0.488380 0.743820 O\n0.552188 0.511617 0.243816 O\n0.530669 0.728141 0.447912 O\n0.469333 0.271862 0.947921 O\n0.030712 0.771825 0.646257 O\n0.052173 0.988484 0.850301 O\n-0.020882 0.830759 0.131080 O\n0.020873 0.169239 0.631076 O\n0.489272 0.984702 0.696653 O\n0.510732 0.015292 0.196652 O\n0.520841 0.330718 0.463002 O\n0.947829 0.011515 0.350300 O\n0.969289 0.228167 0.146251 O\n0.479152 0.669285 0.962999 O\n",
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{
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"created_at": "2022-09-04T14:38:39.613463Z",
"updated_at": "2022-09-04T14:38:39.613496Z",
"structure_string": "Rb2 Pr1 Ag1 Cl6\n1.0\n6.633771 0.000000 3.830010\n2.211257 6.254379 3.830010\n0.000000 -0.000000 7.660019\nRb Pr Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.751936 0.248064 0.248064 Cl\n0.248064 0.248064 0.751936 Cl\n0.248065 0.751936 0.751936 Cl\n0.248065 0.751936 0.248064 Cl\n0.751936 0.248064 0.751936 Cl\n0.751936 0.751936 0.248064 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:47.384125Z",
"structure_string": "Li14 Ni2 O8 F4\n1.0\n5.161663 -0.026955 0.859308\n-3.056925 5.016728 0.912958\n-0.106765 0.420393 10.000787\nLi Ni O F\n14 2 8 4\ndirect\n0.130647 0.087074 0.206434 Li\n0.875392 0.883145 0.732614 Li\n0.979377 0.547482 0.285422 Li\n0.549158 0.044365 0.614960 Li\n0.486959 0.478970 0.925790 Li\n0.676848 0.701000 0.420002 Li\n0.709048 0.200840 0.085136 Li\n0.634840 0.147963 0.847423 Li\n0.212610 0.705122 0.982087 Li\n0.197865 0.192687 0.444365 Li\n0.596840 0.672763 0.141598 Li\n0.512574 0.017477 0.388543 Li\n0.112598 0.602053 0.752695 Li\n0.384826 0.381948 0.644536 Li\n0.064948 0.052170 0.925747 Ni\n0.021711 0.536074 0.512869 Ni\n0.965368 0.213574 0.614588 O\n0.660372 0.834856 0.933300 O\n0.633947 0.347979 0.466191 O\n0.058888 0.355986 0.925524 O\n0.232993 0.935323 0.799565 O\n0.351135 0.114512 0.023690 O\n0.103239 0.855932 0.386169 O\n0.390806 0.720503 0.559368 O\n0.702375 -0.062475 0.237781 F\n0.221467 0.397469 0.260914 F\n0.831531 0.520146 0.134862 F\n0.701637 0.515072 0.747837 F\n",
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{
"id": "jvasp-117129",
"created_at": "2022-09-04T14:38:48.671322Z",
"updated_at": "2022-09-04T14:38:48.671348Z",
"structure_string": "Li1 Cr1 P2 S7\n1.0\n6.383617 0.089057 0.886153\n-0.894540 6.321257 0.886153\n0.056623 0.066126 6.260678\nLi Cr P S\n1 1 2 7\ndirect\n0.750280 0.249721 0.500000 Li\n0.516388 0.483613 -0.000001 Cr\n0.965044 0.627990 0.075642 P\n0.372011 0.034958 0.924357 P\n0.878241 0.506935 0.813110 S\n0.516267 0.822882 0.765681 S\n0.684376 0.603152 0.285804 S\n0.034620 0.965381 -0.000001 S\n0.396848 0.315625 0.714195 S\n0.177119 0.483733 0.234318 S\n0.493067 0.121760 0.186889 S\n",
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{
"id": "jvasp-112119",
"created_at": "2022-09-04T14:38:44.540783Z",
"updated_at": "2022-09-04T14:38:44.540806Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n4.006098 0.071004 0.098143\n0.895957 4.091261 -0.005047\n-0.291601 -0.036606 17.388322\nCd H C O\n1 20 12 4\ndirect\n0.183181 0.060792 0.854035 Cd\n0.622433 0.744684 0.515515 H\n0.728414 0.213586 0.589137 H\n0.560580 0.408328 0.049519 H\n0.178208 0.292066 0.164575 H\n0.743561 0.377127 0.192569 H\n0.364816 0.268153 0.303886 H\n0.932942 0.345698 0.333800 H\n0.552763 0.238959 0.444890 H\n0.120375 0.316794 0.474518 H\n0.006040 0.294617 0.027521 H\n0.290870 0.300024 0.616044 H\n0.075357 0.821736 0.092080 H\n0.637767 0.908204 0.118944 H\n0.245630 0.804960 0.233601 H\n0.813225 0.882786 0.263217 H\n0.433015 0.776051 0.374308 H\n0.001145 0.853581 0.404225 H\n0.805679 0.713488 0.658538 H\n0.360263 0.827159 0.680579 H\n0.187827 0.829674 0.543539 H\n0.723838 0.701828 0.964507 C\n0.788829 0.504077 0.037622 C\n0.862812 0.706751 0.106809 C\n0.955281 0.494553 0.178251 C\n0.037634 0.683563 0.248461 C\n0.140706 0.467338 0.318893 C\n0.503376 0.415028 0.601289 C\n0.328361 0.438186 0.459649 C\n0.410765 0.627216 0.529849 C\n0.577473 0.617718 0.670462 C\n0.642621 0.419963 0.743573 C\n0.225261 0.654400 0.389217 C\n0.465075 0.947380 0.963682 O\n0.437375 0.498239 0.800800 O\n0.901434 0.174456 0.744378 O\n0.929184 0.623499 0.907296 O\n",
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{
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"structure_string": "Be2 B1 H3 O5\n1.0\n4.438238 -0.002348 0.058709\n-2.219286 3.859425 -0.180725\n0.022628 0.015050 5.280912\nBe B H O\n2 1 3 5\ndirect\n0.326825 0.657434 0.393325 Be\n0.665365 0.334951 0.599649 Be\n0.995601 0.995044 0.501420 B\n0.542849 0.466207 0.992227 H\n0.927199 0.469895 0.989694 H\n0.434309 0.869235 0.016131 H\n0.678586 0.353872 0.914628 O\n0.305591 -0.004365 0.506901 O\n0.686510 0.685653 0.498995 O\n-0.004651 0.303487 0.498774 O\n0.313413 0.637179 0.087439 O\n",
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{
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"created_at": "2022-09-04T14:38:45.014474Z",
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"structure_string": "Ca1 Ti4 Pd3 O12\n1.0\n6.156472 -0.000000 -2.176641\n-3.078236 5.331661 -2.176641\n-0.000000 -0.000000 6.529924\nCa Ti Pd O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.499999 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Pd\n-0.000000 0.500000 0.500000 Pd\n0.499999 0.500000 0.000000 Pd\n0.884172 0.705624 0.178548 O\n0.527075 0.705624 0.821451 O\n0.178548 0.472924 0.294376 O\n0.821451 0.115827 0.294376 O\n0.178547 0.884173 0.705624 O\n0.705624 0.178548 0.884173 O\n0.294376 0.178548 0.472924 O\n0.294375 0.821452 0.115827 O\n0.115826 0.294376 0.821451 O\n0.705623 0.821452 0.527076 O\n0.821451 0.527076 0.705624 O\n0.472924 0.294376 0.178548 O\n",
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{
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"updated_at": "2022-09-04T14:38:34.826927Z",
"structure_string": "Ca4 Cr2 Sb2 O12\n1.0\n0.000000 5.410187 -0.002422\n7.802909 0.000000 0.000000\n0.000000 -0.004194 -5.568948\nCa Cr Sb O\n4 2 2 12\ndirect\n0.484071 0.250000 0.567060 Ca\n0.515930 0.750000 0.432940 Ca\n0.007338 0.250000 0.042613 Ca\n0.992664 0.750000 0.957387 Ca\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.297793 0.451273 0.299790 O\n0.588354 0.250000 0.972853 O\n0.702209 0.951273 0.700210 O\n0.098654 0.750000 0.530292 O\n0.198262 0.049248 0.794474 O\n0.801739 0.950752 0.205526 O\n0.198262 0.450752 0.794474 O\n0.297793 0.048727 0.299790 O\n0.901347 0.250000 0.469708 O\n0.702209 0.548727 0.700210 O\n0.801739 0.549248 0.205526 O\n0.411647 0.750000 0.027147 O\n",
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{
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"structure_string": "Nb6 V2 C3 S6\n1.0\n5.703969 -0.004084 0.618592\n-2.958661 4.876638 0.618592\n-0.004375 -0.007766 8.863675\nNb V C S\n6 2 3 6\ndirect\n0.043171 0.710726 0.868838 Nb\n0.710725 0.043172 0.868838 Nb\n0.377696 0.377697 0.866857 Nb\n0.289275 0.956829 0.131162 Nb\n0.956829 0.289275 0.131161 Nb\n0.622304 0.622304 0.133142 Nb\n0.169727 0.830273 0.500000 V\n0.830272 0.169728 0.500000 V\n0.666304 0.333697 -0.000000 C\n0.333697 0.666304 -0.000000 C\n0.000000 0.000000 0.000000 C\n0.772248 0.772248 0.664551 S\n0.227752 0.227752 0.335448 S\n0.879987 0.554591 0.336627 S\n0.554591 0.879987 0.336627 S\n0.120013 0.445409 0.663372 S\n0.445409 0.120013 0.663372 S\n",
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"S"
],
"chemical_system": "C-Nb-S-V",
"density": 5.980219645238507,
"density_atomic": 0.06896512327249515,
"volume": 246.50140815132832,
"volume_molar": 8.732153984855945,
"formula_full": "Nb6 V2 C3 S6",
"formula_reduced": "Nb6V2(CS2)3",
"formula_anonymous": "A2B3C6D6",
"energy_above_hull": 5.186610282352941,
"spacegroup": 12
}
]
}