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{
"id": "jvasp-48295",
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"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n4.660981 4.100991 -0.018650\n-4.660981 4.100991 0.018650\n-2.703889 0.000000 5.875068\nLi Mn P H O\n1 1 3 1 10\ndirect\n-0.110124 -0.110124 0.500000 Li\n0.679373 0.679373 -0.000000 Mn\n0.202683 0.560661 0.088634 P\n0.580768 0.580768 0.500000 P\n0.560661 0.202683 0.911366 P\n0.230922 0.230922 0.000000 H\n0.357236 0.673249 0.937732 O\n0.699550 0.990655 -0.001285 O\n0.618939 0.754574 0.628206 O\n0.326187 0.595520 0.339255 O\n0.305865 0.166869 0.877747 O\n0.166869 0.305865 0.122253 O\n0.595520 0.326187 0.660745 O\n0.754574 0.618939 0.371794 O\n0.990655 0.699550 0.001285 O\n0.673249 0.357236 0.062268 O\n",
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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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"structure_string": "Rb2 C2 S2 O6 F6\n1.0\n5.032536 0.000000 -1.186590\n0.000000 5.905411 0.000000\n-0.058000 0.000000 9.270478\nRb C S O F\n2 2 2 6 6\ndirect\n0.038607 0.830646 0.158571 Rb\n-0.038607 0.330646 0.841429 Rb\n0.368725 0.951703 0.627786 C\n0.631276 0.451703 0.372214 C\n0.593632 0.313510 0.188294 S\n0.406369 0.813510 0.811706 S\n0.480190 0.582752 0.785421 O\n0.519811 0.082752 0.214579 O\n0.387627 0.451298 0.094761 O\n0.143613 0.837015 0.842638 O\n0.856388 0.337015 0.157362 O\n0.612373 0.951298 0.905239 O\n0.396695 0.450545 0.413218 F\n0.817166 0.348697 0.479872 F\n0.603306 0.950545 0.586782 F\n0.293871 0.171232 0.635795 F\n0.706130 0.671232 0.364205 F\n0.182835 0.848697 0.520128 F\n",
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{
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"structure_string": "Na4 Sr2 Al8 Si8 O32\n1.0\n7.750054 -0.000011 -3.357913\n-2.012492 8.569357 -4.644837\n0.018380 0.005247 10.665006\nNa Sr Al Si O\n4 2 8 8 32\ndirect\n0.364328 0.082991 0.808449 Na\n0.864327 0.225459 0.808448 Na\n0.944128 0.582996 0.808454 Na\n0.444129 0.725458 0.808456 Na\n0.654255 0.154263 0.308525 Sr\n0.154255 0.654264 0.308525 Sr\n0.633051 0.370056 0.126686 Al\n0.133051 0.256629 0.126686 Al\n0.533826 0.356347 0.621875 Al\n0.033827 0.765527 0.621875 Al\n0.493623 0.756631 0.126684 Al\n0.088050 0.265525 0.621874 Al\n0.993622 0.870054 0.126684 Al\n0.588050 0.856350 0.621874 Al\n0.322429 0.044608 0.491490 Si\n0.169065 0.446890 0.491495 Si\n0.669065 0.544606 0.491495 Si\n0.822430 0.946882 0.491490 Si\n0.261261 0.447487 0.996466 Si\n0.735201 0.548979 0.996468 Si\n0.761259 0.048980 0.996466 Si\n0.235201 0.947490 0.996468 Si\n0.473327 0.150903 0.493083 O\n0.642865 0.171730 0.059515 O\n0.787594 0.483064 0.119986 O\n0.258469 0.165817 0.620700 O\n0.362242 0.454888 0.620698 O\n0.418780 0.354151 0.992009 O\n0.573229 0.637860 0.992017 O\n0.160989 0.934670 0.315795 O\n0.519770 0.650905 0.493088 O\n0.916648 0.671729 0.059518 O\n0.689500 0.407379 0.816261 O\n0.189499 0.908883 0.816261 O\n0.918779 0.137857 0.992009 O\n0.655893 0.420319 0.550320 O\n0.142865 0.387786 0.059515 O\n0.894431 0.129992 0.550313 O\n0.073229 0.854157 0.992016 O\n0.126757 0.408882 0.816259 O\n0.416648 0.887789 0.059517 O\n0.862242 0.665810 0.620698 O\n0.660988 0.881127 0.315795 O\n0.154803 0.381133 0.315796 O\n0.654802 0.434663 0.315796 O\n0.758469 0.954884 0.620701 O\n0.019770 0.342183 0.493088 O\n0.332391 0.636919 0.119985 O\n0.973326 0.842181 0.493083 O\n0.626757 0.907378 0.816259 O\n0.155893 0.630001 0.550320 O\n0.394432 0.920321 0.550313 O\n0.287594 0.136922 0.119986 O\n0.832390 0.983067 0.119986 O\n",
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"formula_full": "Na4 Sr2 Al8 Si8 O32",
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{
"id": "jvasp-28999",
"created_at": "2022-09-04T14:37:43.067423Z",
"updated_at": "2022-09-04T14:37:43.067449Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.320621 0.000000 0.000000\n-1.660311 2.875756 -0.000007\n0.000000 -0.000098 37.242677\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.666642 0.333285 0.042817 Te\n0.666642 0.333284 0.145164 Te\n0.333311 0.666622 0.093787 Mo\n0.666683 0.333366 0.281958 Mo\n0.333324 0.666648 0.469680 W\n0.666683 0.333366 0.657414 W\n0.333356 0.666714 0.326987 Se\n0.333355 0.666712 0.237041 Se\n0.333361 0.666725 0.698368 S\n0.666646 0.333291 0.428379 S\n0.666636 0.333270 0.510908 S\n0.333361 0.666723 0.616249 S\n",
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{
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"created_at": "2022-09-04T14:37:34.541351Z",
"updated_at": "2022-09-04T14:37:34.541376Z",
"structure_string": "K2 Na1 V1 O1 F5\n1.0\n5.080995 0.028838 2.909968\n1.700462 4.809633 2.945287\n-0.020392 0.028838 5.855254\nK Na V O F\n2 1 1 1 5\ndirect\n0.255170 0.244830 0.255170 K\n0.755171 0.744830 0.755170 K\n0.503600 0.496400 0.503600 Na\n0.018775 0.981224 0.018776 V\n0.220906 0.779094 0.220906 O\n0.226291 0.239271 0.760729 F\n0.760730 0.239271 0.226291 F\n0.226291 0.773709 0.760729 F\n0.760730 0.773709 0.226291 F\n0.772339 0.227662 0.772338 F\n",
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{
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"created_at": "2022-09-04T14:37:43.022355Z",
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"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.345639 0.000000 0.000000\n-1.672820 2.897407 -0.000093\n0.000000 -0.001184 36.145681\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333341 0.666681 0.336283 Te\n0.333300 0.666601 0.231057 Te\n0.333326 0.666652 0.090929 Mo\n0.333353 0.666705 0.476260 Mo\n0.666652 0.333305 0.283654 Mo\n0.666670 0.333341 0.652039 W\n0.666635 0.333269 0.044857 Se\n0.666664 0.333327 0.430139 Se\n0.666685 0.333369 0.137087 Se\n0.666708 0.333416 0.522394 Se\n0.333353 0.666706 0.694220 S\n0.333320 0.666642 0.609831 S\n",
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"structure_string": "Na4 Ga2 P2 C2 O14\n1.0\n0.000000 5.139570 0.019973\n6.491386 0.000000 0.000000\n0.000000 -0.106800 -8.908029\nNa Ga P C O\n4 2 2 2 14\ndirect\n0.771060 0.506619 0.221565 Na\n0.771060 0.993382 0.221565 Na\n0.228940 0.493381 0.778435 Na\n0.228940 0.006619 0.778435 Na\n0.217673 0.250000 0.357204 Ga\n0.782327 0.750000 0.642797 Ga\n0.280484 0.750000 0.426688 P\n0.719516 0.250000 0.573312 P\n0.287296 0.250000 0.081813 C\n0.712704 0.750000 0.918187 C\n0.530321 0.750000 0.810039 O\n0.800142 0.058011 0.663984 O\n0.800142 0.441989 0.663984 O\n0.146999 0.750000 0.582016 O\n0.416173 0.250000 0.545983 O\n0.583827 0.750000 0.454018 O\n0.052107 0.250000 0.134400 O\n0.199858 0.558011 0.336016 O\n0.199858 0.941990 0.336016 O\n0.469679 0.250000 0.189961 O\n0.947892 0.750000 0.865601 O\n0.656145 0.750000 0.054651 O\n0.853001 0.250000 0.417985 O\n0.343854 0.250000 0.945350 O\n",
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{
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"created_at": "2022-09-04T14:37:41.274131Z",
"updated_at": "2022-09-04T14:37:41.274150Z",
"structure_string": "K6 Na2 U2 C6 O22\n1.0\n4.629361 -8.018287 0.000000\n4.629361 8.018287 -0.000000\n0.000000 -0.000000 8.242651\nK Na U C O\n6 2 2 6 22\ndirect\n0.700957 0.700957 0.000000 K\n0.700957 0.700957 0.500000 K\n-0.000000 0.299043 0.000000 K\n0.299043 -0.000000 0.500000 K\n-0.000000 0.299043 0.500000 K\n0.299043 -0.000000 0.000000 K\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.250000 U\n0.333333 0.666667 0.750000 U\n0.990379 0.635530 0.250000 C\n0.009621 0.645152 0.750000 C\n0.354848 0.364469 0.750000 C\n0.645152 0.009621 0.250000 C\n0.635530 0.990379 0.750000 C\n0.364469 0.354848 0.250000 C\n0.233958 0.364947 0.250000 O\n0.364947 0.233958 0.750000 O\n0.635586 0.848299 0.750000 O\n0.970998 0.484544 0.250000 O\n0.666667 0.333333 0.474537 O\n0.333333 0.666667 0.974537 O\n0.364414 0.212713 0.250000 O\n0.484544 0.970998 0.750000 O\n0.787287 0.151701 0.250000 O\n0.486455 0.515456 0.750000 O\n0.333333 0.666667 0.525462 O\n0.212713 0.364414 0.750000 O\n0.130989 0.766042 0.250000 O\n0.848299 0.635586 0.250000 O\n0.029002 0.513545 0.750000 O\n0.666667 0.333333 0.025462 O\n0.151701 0.787287 0.750000 O\n0.869010 0.635053 0.750000 O\n0.766042 0.130989 0.750000 O\n0.515456 0.486455 0.250000 O\n0.513545 0.029002 0.250000 O\n0.635053 0.869010 0.250000 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"K",
"Na",
"U",
"C",
"O"
],
"chemical_system": "C-K-Na-O-U",
"density": 3.203915648394593,
"density_atomic": 0.06209891947386891,
"volume": 611.9269114817741,
"volume_molar": 9.697657883619222,
"formula_full": "K6 Na2 U2 C6 O22",
"formula_reduced": "K3NaUC3O11",
"formula_anonymous": "ABC3D3E11",
"energy_above_hull": 3.011933026315789,
"spacegroup": 190
}
]
}