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{
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"structure_string": "K2 Co1 H2 Se2 O10\n1.0\n5.202958 -0.152198 -0.654238\n-2.123209 6.083917 -2.096478\n-0.281821 0.248192 7.391607\nK Co H Se O\n2 1 2 2 10\ndirect\n0.324932 0.686238 0.266690 K\n0.675068 0.313762 0.733310 K\n0.000000 0.000000 0.000000 Co\n0.949750 0.021043 0.310739 H\n0.050251 0.978957 0.689261 H\n0.333730 0.733469 0.777006 Se\n0.666270 0.266531 0.222994 Se\n0.920086 0.264653 0.099909 O\n0.079914 0.735347 0.900090 O\n0.377089 0.181655 0.030554 O\n0.622912 0.818345 0.969446 O\n0.668215 0.111923 0.361435 O\n0.260871 0.473609 0.654715 O\n0.080985 0.978443 0.240221 O\n0.331785 0.888077 0.638565 O\n0.739130 0.526391 0.345285 O\n0.919015 0.021557 0.759779 O\n",
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{
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"created_at": "2022-09-04T14:36:35.510422Z",
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"structure_string": "Ba1 Sr1 Bi1 Sb1 O6\n1.0\n5.249682 -0.007112 2.898626\n1.707395 4.964274 2.898626\n-0.009981 -0.007112 5.996757\nBa Sr Bi Sb O\n1 1 1 1 6\ndirect\n0.749560 0.749561 0.749563 Ba\n0.261868 0.261868 0.261868 Sr\n0.000908 0.000908 0.000908 Bi\n0.500577 0.500577 0.500578 Sb\n0.812326 0.276491 0.646551 O\n0.276490 0.646550 0.812328 O\n0.646549 0.812326 0.276492 O\n0.206029 0.717078 0.328613 O\n0.717077 0.328611 0.206031 O\n0.328611 0.206030 0.717079 O\n",
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{
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"created_at": "2022-09-04T14:38:14.749412Z",
"updated_at": "2022-09-04T14:38:14.749437Z",
"structure_string": "Li2 V2 P2 O8 F2\n1.0\n5.174304 -0.020492 0.001662\n-0.740951 5.278286 0.009173\n-2.347359 -2.449414 6.431068\nLi V P O F\n2 2 2 8 2\ndirect\n0.264712 0.616831 0.190076 Li\n0.735287 0.383170 0.809923 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.320211 0.637742 0.763354 P\n0.679788 0.362260 0.236645 P\n0.313048 0.336805 0.659621 O\n0.686951 0.663197 0.340378 O\n0.370092 0.239610 0.078941 O\n0.754333 0.221741 0.395774 O\n0.629907 0.760392 0.921059 O\n0.245666 0.778261 0.604225 O\n0.120160 0.657367 0.886084 O\n0.879839 0.342635 0.113915 O\n0.134635 0.932841 0.266265 F\n0.865364 0.067161 0.733734 F\n",
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"structure_string": "Ba1 Y1 Cu1 Sn1 O5\n1.0\n3.984690 0.000000 0.000000\n0.000000 3.984690 0.000000\n0.000000 0.000000 8.405146\nBa Y Cu Sn O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.032630 Ba\n0.000000 0.000000 0.442637 Y\n0.499999 0.499999 0.277921 Cu\n0.499999 0.499999 0.700004 Sn\n0.000000 0.499999 0.618246 O\n0.499999 0.000000 0.618246 O\n0.000000 0.499999 0.279622 O\n0.499999 0.000000 0.279622 O\n0.499999 0.499999 0.938989 O\n",
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{
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"created_at": "2022-09-04T14:38:07.213347Z",
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"structure_string": "Na6 Cu2 C2 S2 O14\n1.0\n0.000000 5.140472 -0.080951\n6.970256 0.000000 0.000000\n0.000000 0.123372 -8.953337\nNa Cu C S O\n6 2 2 2 14\ndirect\n0.268378 0.750000 0.077762 Na\n0.769933 0.009682 0.259345 Na\n0.769933 0.490319 0.259345 Na\n0.230066 0.509682 0.740655 Na\n0.230066 0.990319 0.740655 Na\n0.731621 0.250000 0.922238 Na\n0.307594 0.250000 0.366610 Cu\n0.692406 0.750000 0.633390 Cu\n0.766724 0.750000 0.939123 C\n0.233275 0.250000 0.060877 C\n0.280548 0.750000 0.403544 S\n0.719451 0.250000 0.596456 S\n0.567804 0.750000 0.850823 O\n0.789985 0.078369 0.684991 O\n0.789985 0.421631 0.684991 O\n0.426678 0.250000 0.578404 O\n0.151574 0.750000 0.553098 O\n0.848425 0.250000 0.446902 O\n0.723399 0.750000 0.083326 O\n0.210014 0.578370 0.315009 O\n0.210014 0.921631 0.315009 O\n0.432195 0.250000 0.149177 O\n-0.000645 0.250000 0.116007 O\n0.000644 0.750000 0.883993 O\n0.573321 0.750000 0.421596 O\n0.276600 0.250000 0.916674 O\n",
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{
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"created_at": "2022-09-04T14:38:26.451295Z",
"updated_at": "2022-09-04T14:38:26.451326Z",
"structure_string": "Ba2 Y2 Mn2 Co2 O10\n1.0\n5.169246 -0.059539 1.767628\n-0.550260 5.136205 1.779199\n-0.020934 -0.042312 8.502245\nBa Y Mn Co O\n2 2 2 2 10\ndirect\n0.006656 0.006655 0.986709 Ba\n0.506649 0.506633 0.986710 Ba\n0.247740 0.247731 0.504523 Y\n0.747732 0.747749 0.504524 Y\n0.362618 0.862608 0.274756 Mn\n0.867500 0.367505 0.265004 Mn\n0.138420 0.638426 0.723151 Co\n0.651393 0.151399 0.697217 Co\n0.097464 0.597448 0.314844 O\n0.587698 0.087703 0.314834 O\n0.408772 0.400201 0.691019 O\n0.900216 0.908797 0.690997 O\n0.484990 0.984949 0.030050 O\n0.408785 0.908785 0.690991 O\n-0.002007 0.498021 0.004014 O\n0.097485 0.087687 0.314814 O\n0.900218 0.400236 0.690995 O\n0.587682 0.597478 0.314848 O\n",
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{
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"created_at": "2022-09-04T14:38:12.786772Z",
"updated_at": "2022-09-04T14:38:12.786804Z",
"structure_string": "Li6 V2 B2 P2 O14\n1.0\n0.000000 5.007745 0.024967\n6.334768 0.000000 0.000000\n0.000000 -0.858802 -8.343326\nLi V B P O\n6 2 2 2 14\ndirect\n0.227596 0.750000 0.095088 Li\n0.734365 -0.003387 0.243168 Li\n0.734365 0.503387 0.243168 Li\n0.265637 0.496613 0.756832 Li\n0.265637 0.003387 0.756832 Li\n0.772406 0.250000 0.904912 Li\n0.210352 0.250000 0.316774 V\n0.789650 0.750000 0.683226 V\n0.696240 0.750000 0.962397 B\n0.303761 0.250000 0.037603 B\n0.266214 0.750000 0.418625 P\n0.733787 0.250000 0.581375 P\n0.504817 0.750000 0.824660 O\n0.830378 0.061186 0.691919 O\n0.830378 0.438814 0.691919 O\n0.424919 0.250000 0.544389 O\n0.136687 0.750000 0.576204 O\n0.863314 0.250000 0.423796 O\n0.621194 0.750000 0.112554 O\n0.169624 0.561186 0.308081 O\n0.169624 0.938814 0.308081 O\n0.495185 0.250000 0.175340 O\n0.043110 0.250000 0.080390 O\n0.956892 0.750000 0.919610 O\n0.575083 0.750000 0.455611 O\n0.378808 0.250000 0.887446 O\n",
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{
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"structure_string": "Nb2 Bi3 Pb2 Cl1 O11\n1.0\n3.937556 0.000000 0.000000\n0.000000 3.937556 0.000000\n-0.000000 -0.000000 19.496600\nNb Bi Pb Cl O\n2 3 2 1 11\ndirect\n0.500000 0.500000 0.883472 Nb\n0.500000 0.500000 0.116528 Nb\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.599837 Bi\n0.500000 0.500000 0.400163 Bi\n0.000000 0.000000 0.728561 Pb\n0.000000 0.000000 0.271439 Pb\n0.000000 0.000000 0.500000 Cl\n0.500000 -0.000000 0.094572 O\n-0.000000 0.500000 0.905428 O\n0.500000 -0.000000 0.905428 O\n-0.000000 0.500000 0.343613 O\n0.500000 0.500000 0.209599 O\n-0.000000 0.500000 0.656387 O\n0.500000 -0.000000 0.656387 O\n-0.000000 0.500000 0.094572 O\n0.500000 0.500000 0.790401 O\n0.500000 -0.000000 0.343613 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"structure_string": "Li4 V3 Cr3 Fe2 O16\n1.0\n5.729414 -0.000516 0.018714\n-2.848486 4.970661 -0.037331\n-0.000828 0.036475 9.284559\nLi V Cr Fe O\n4 3 3 2 16\ndirect\n0.331846 0.668164 0.108679 Li\n-0.001849 0.001847 0.004236 Li\n0.002027 0.997801 0.504556 Li\n0.665050 0.335047 0.612974 Li\n0.824097 0.651695 0.288050 V\n0.173017 0.827088 0.788648 V\n0.348248 0.175882 0.288076 V\n0.168425 0.343097 0.787997 Cr\n0.828656 0.171302 0.289118 Cr\n0.656989 0.831650 0.787993 Cr\n0.333897 0.666118 0.514571 Fe\n0.667098 0.332938 0.011414 Fe\n0.829674 0.170376 0.899317 O\n0.835424 0.661763 0.896301 O\n0.666167 0.333771 0.407521 O\n0.521346 0.045259 0.155417 O\n0.954750 0.478661 0.155398 O\n0.171199 0.828772 0.394121 O\n0.043065 0.525454 0.653437 O\n0.476755 0.523330 0.657637 O\n0.176869 0.338310 0.397984 O\n0.001639 0.998366 0.193078 O\n0.000867 0.999254 0.692678 O\n0.330113 0.669951 0.903982 O\n0.520322 0.479715 0.151285 O\n0.661646 0.823067 0.397972 O\n0.474628 0.956992 0.653417 O\n0.338310 0.164646 0.896303 O\n",
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"created_at": "2022-09-04T14:38:12.384043Z",
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"structure_string": "Na4 Mn2 C2 S2 O14\n1.0\n0.000000 5.233973 -0.005974\n6.771147 0.000000 0.000000\n0.000000 -0.029287 -8.991181\nNa Mn C S O\n4 2 2 2 14\ndirect\n0.774094 0.495650 0.209150 Na\n0.774094 0.004351 0.209150 Na\n0.225905 0.504351 0.790850 Na\n0.225905 0.995650 0.790850 Na\n0.230720 0.250000 0.363144 Mn\n0.769279 0.750000 0.636856 Mn\n0.285722 0.250000 0.077694 C\n0.714277 0.750000 0.922305 C\n0.278262 0.750000 0.419908 S\n0.721737 0.250000 0.580091 S\n0.527330 0.750000 0.823324 O\n0.813517 0.072148 0.659010 O\n0.813517 0.427853 0.659010 O\n0.179955 0.750000 0.575700 O\n0.434574 0.250000 0.573733 O\n0.565425 0.750000 0.426266 O\n0.056533 0.250000 0.134701 O\n0.186482 0.572148 0.340990 O\n0.186482 0.927853 0.340990 O\n0.472668 0.250000 0.176675 O\n0.943465 0.750000 0.865299 O\n0.670967 0.750000 0.060621 O\n0.820044 0.250000 0.424300 O\n0.329031 0.250000 0.939379 O\n",
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{
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"created_at": "2022-09-04T14:38:12.350483Z",
"updated_at": "2022-09-04T14:38:12.350518Z",
"structure_string": "Ag4 H4 I2 O2 F2\n1.0\n4.687874 0.000000 -0.423957\n0.000000 7.878845 0.000000\n-0.208260 0.000000 6.148403\nAg H I O F\n4 4 2 2 2\ndirect\n0.898113 0.465582 0.698263 Ag\n0.101886 -0.034417 0.301736 Ag\n0.998923 0.097052 0.715952 Ag\n0.001076 0.597051 0.284047 Ag\n0.280465 0.730334 0.956777 H\n0.719534 0.230335 0.043222 H\n0.414432 0.537582 -0.003125 H\n0.585567 0.037582 0.003124 H\n0.663855 0.797498 0.522019 I\n0.336144 0.297499 0.477981 I\n0.231362 0.606798 -0.025027 O\n0.768637 0.106798 0.025026 O\n0.316142 0.927852 -0.028389 F\n0.683857 0.427852 0.028389 F\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Ag",
"H",
"I",
"O",
"F"
],
"chemical_system": "Ag-F-H-I-O",
"density": 5.569283281999651,
"density_atomic": 0.06183859856227566,
"volume": 226.39581629426888,
"volume_molar": 9.738481951422777,
"formula_full": "Ag4 H4 I2 O2 F2",
"formula_reduced": "Ag2H2IOF",
"formula_anonymous": "ABCD2E2",
"energy_above_hull": 0.9485592253571432,
"spacegroup": 4
}
]
}