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{
"id": "jvasp-52499",
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"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.769089 0.000000 0.000000\n-0.000000 7.075404 0.000000\n0.000000 0.000000 8.856507\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.903525 0.750000 0.686694 Si\n0.596475 0.750000 0.186694 Si\n0.403525 0.250000 0.813307 Si\n0.096475 0.250000 0.313307 Si\n0.132649 0.750000 0.338226 Bi\n0.367351 0.750000 0.838226 Bi\n0.632649 0.250000 0.161774 Bi\n0.867352 0.250000 0.661775 Bi\n0.250673 0.436524 0.355633 O\n0.250673 0.063476 0.355633 O\n0.249328 0.063476 0.855633 O\n0.249328 0.436524 0.855633 O\n0.161725 0.750000 0.598739 O\n0.515967 0.750000 0.367356 O\n0.484033 0.250000 0.632645 O\n0.661725 0.250000 0.901261 O\n0.749328 0.563475 0.644368 O\n0.749328 0.936524 0.644368 O\n0.750673 0.563475 0.144368 O\n0.750673 0.936524 0.144368 O\n0.984033 0.750000 0.867356 O\n0.015967 0.250000 0.132645 O\n0.838275 0.250000 0.401261 O\n0.338275 0.750000 0.098739 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:35.273089Z",
"structure_string": "Mn12 W12 C4\n1.0\n6.809264 -0.000000 3.931330\n2.269755 6.419836 3.931330\n-0.000000 0.000000 7.862660\nMn W C\n12 12 4\ndirect\n0.499999 0.500000 0.000000 Mn\n0.297045 0.608863 0.297046 Mn\n0.499999 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.297045 0.297046 0.297046 Mn\n0.702954 0.702955 0.391137 Mn\n0.391136 0.702955 0.702955 Mn\n0.702954 0.391137 0.702955 Mn\n0.608862 0.297046 0.297046 Mn\n0.297045 0.297046 0.608863 Mn\n0.500000 0.000000 0.500000 Mn\n0.702954 0.702955 0.702955 Mn\n0.676378 0.676379 0.073622 W\n0.073621 0.676379 0.676379 W\n0.323620 0.926379 0.926379 W\n0.926378 0.323622 0.323622 W\n0.926377 0.926379 0.323622 W\n0.676378 0.073621 0.676379 W\n0.073621 0.073621 0.676379 W\n0.323621 0.323622 0.926379 W\n0.323620 0.926379 0.323622 W\n0.926378 0.323622 0.926379 W\n0.676378 0.073621 0.073622 W\n0.073621 0.676379 0.073621 W\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n-0.000000 0.500000 0.000000 C\n",
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{
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"structure_string": "Al20 Rh8\n1.0\n3.985795 -6.903600 -0.000000\n3.985795 6.903600 0.000000\n-0.000000 -0.000000 7.901475\nAl Rh\n20 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.192474 0.384948 0.441374 Al\n0.192475 0.807526 0.441374 Al\n0.615054 0.807527 0.441374 Al\n0.384948 0.192474 0.941374 Al\n0.807526 0.192475 0.558626 Al\n0.807527 0.615054 0.941374 Al\n0.192474 0.384948 0.058626 Al\n0.615054 0.807527 0.058626 Al\n0.384948 0.192474 0.558626 Al\n0.807526 0.192475 0.941374 Al\n0.192475 0.807526 0.058626 Al\n0.807527 0.615054 0.558626 Al\n0.471623 0.528378 0.750000 Al\n0.528378 0.056757 0.250000 Al\n0.943244 0.471623 0.250000 Al\n0.000000 0.000000 0.500000 Al\n0.471623 0.943244 0.750000 Al\n0.528378 0.471623 0.250000 Al\n0.056757 0.528378 0.750000 Al\n0.130678 0.261356 0.750000 Rh\n0.333334 0.666668 0.250000 Rh\n0.666668 0.333334 0.750000 Rh\n0.130678 0.869323 0.750000 Rh\n0.869324 0.738645 0.250000 Rh\n0.261356 0.130678 0.250000 Rh\n0.738645 0.869324 0.750000 Rh\n0.869323 0.130678 0.250000 Rh\n",
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{
"id": "jvasp-40991",
"created_at": "2022-09-04T14:37:57.430102Z",
"updated_at": "2022-09-04T14:37:57.430126Z",
"structure_string": "Li6 Mn2 P4 O16\n1.0\n0.000000 4.759844 0.001694\n9.059485 0.000000 0.000000\n0.000000 -4.318854 -6.417132\nLi Mn P O\n6 2 4 16\ndirect\n0.336499 0.131255 0.332143 Li\n0.000000 0.500000 0.000000 Li\n0.663501 0.631256 0.167858 Li\n0.000000 0.000000 0.500000 Li\n0.336499 0.368745 0.832143 Li\n0.663502 0.868745 0.667858 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.167521 0.822015 0.192189 P\n0.832479 0.322015 0.307812 P\n0.167522 0.677986 0.692189 P\n0.832479 0.177985 0.807812 P\n0.465595 0.651232 0.662308 O\n0.827328 0.879642 0.992336 O\n0.534405 0.151232 0.837692 O\n0.172673 0.379642 0.507664 O\n0.754295 0.407360 0.116540 O\n0.874349 0.154792 0.291787 O\n0.125651 0.845209 0.708213 O\n0.754295 0.092640 0.616539 O\n0.827327 0.620359 0.492336 O\n0.465595 0.848769 0.162308 O\n0.172673 0.120359 0.007664 O\n0.534405 0.348768 0.337693 O\n0.245705 0.907360 0.383461 O\n0.874349 0.345209 0.791787 O\n0.245706 0.592640 0.883461 O\n0.125651 0.654792 0.208213 O\n",
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{
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"structure_string": "K4 P4 Pd4 S16\n1.0\n8.634936 -0.000000 0.000000\n0.000000 8.634936 0.000000\n0.000000 0.000000 10.397816\nK P Pd S\n4 4 4 16\ndirect\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.749234 0.749234 0.000000 P\n0.250766 0.250766 0.000000 P\n0.249234 0.750767 0.500000 P\n0.750767 0.249234 0.500000 P\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.228838 0.512581 0.500000 S\n0.771162 0.487419 0.500000 S\n0.012581 0.271162 0.000000 S\n0.987419 0.728838 0.000000 S\n0.487419 0.771162 0.500000 S\n0.512581 0.228838 0.500000 S\n0.857219 0.142781 0.653096 S\n0.642781 0.642781 0.153096 S\n0.357219 0.357219 0.846905 S\n0.642781 0.642781 0.846905 S\n0.857219 0.142781 0.346905 S\n0.142781 0.857219 0.346905 S\n0.271162 0.012581 0.000000 S\n0.357219 0.357219 0.153096 S\n0.142781 0.857219 0.653096 S\n0.728838 0.987419 0.000000 S\n",
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{
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"structure_string": "Li14 V2 O8 F4\n1.0\n-5.359812 0.114622 0.729844\n2.501480 4.953236 -1.592774\n1.349536 -0.165833 -9.710562\nLi V O F\n14 2 8 4\ndirect\n0.230770 0.069296 0.799890 Li\n0.015824 0.108658 0.252355 Li\n0.468493 0.581403 0.737133 Li\n0.485470 0.985185 0.380952 Li\n0.002196 0.522893 0.118239 Li\n0.957927 0.205948 0.452696 Li\n0.441671 0.681873 0.952996 Li\n0.484149 0.823885 0.183784 Li\n0.516227 0.293813 0.046928 Li\n0.034463 0.761244 0.557772 Li\n0.972360 0.467876 0.864327 Li\n0.561790 0.056972 0.617258 Li\n0.482884 0.382725 0.248997 Li\n0.966614 0.649076 0.321277 Li\n0.002539 -0.025189 0.010298 V\n0.495668 0.525366 0.474200 V\n0.775359 0.864786 0.381554 O\n0.210595 0.456211 0.302710 O\n0.339903 0.709743 0.540280 O\n0.246604 0.328609 0.886765 O\n0.162556 0.774097 0.959047 O\n0.678117 0.320004 0.444233 O\n0.278456 0.042693 0.190786 O\n0.718107 0.641547 0.115147 O\n0.807832 0.197977 0.056538 F\n0.229340 0.122557 0.605694 F\n0.762269 0.536481 0.686515 F\n0.671808 0.914289 0.811621 F\n",
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"structure_string": "Na4 Zr8 S4 N8 Cl4\n1.0\n0.000000 6.379323 -0.001584\n7.323312 0.000000 0.000000\n0.000000 -2.077595 -9.939141\nNa Zr S N Cl\n4 8 4 8 4\ndirect\n0.738255 0.875962 0.992456 Na\n0.238255 0.624038 0.992456 Na\n0.761744 0.375962 0.007543 Na\n0.261744 0.124038 0.007543 Na\n0.472967 0.633136 0.632748 Zr\n0.554238 0.880762 0.372659 Zr\n0.945760 0.380762 0.627340 Zr\n0.054238 0.619238 0.372659 Zr\n0.445761 0.119238 0.627340 Zr\n0.527031 0.366864 0.367251 Zr\n0.972967 0.866864 0.632748 Zr\n0.027032 0.133136 0.367251 Zr\n0.646676 0.122856 0.189797 S\n0.146676 0.377144 0.189797 S\n0.853323 0.622856 0.810203 S\n0.353323 0.877144 0.810203 S\n0.902560 0.866382 0.411752 N\n0.402561 0.633618 0.411752 N\n0.872409 0.385920 0.412643 N\n0.372410 0.114080 0.412644 N\n0.127589 0.614080 0.587356 N\n0.597438 0.366382 0.588247 N\n0.097438 0.133618 0.588247 N\n0.627589 0.885920 0.587356 N\n0.135869 0.870040 0.169737 Cl\n0.635868 0.629960 0.169737 Cl\n0.364130 0.370040 0.830263 Cl\n0.864130 0.129960 0.830263 Cl\n",
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},
{
"id": "jvasp-55182",
"created_at": "2022-09-04T14:37:53.010182Z",
"updated_at": "2022-09-04T14:37:53.010213Z",
"structure_string": "Na4 Cu4 P4 O16\n1.0\n4.822789 0.000000 0.000000\n0.000000 7.162010 0.000000\n0.000000 0.000000 9.757818\nNa Cu P O\n4 4 4 16\ndirect\n0.987213 0.726945 0.811078 Na\n0.512787 0.273055 0.311078 Na\n0.012787 0.226945 0.688922 Na\n0.487213 0.773055 0.188922 Na\n0.494072 0.438582 0.955279 Cu\n-0.005928 0.061418 0.044721 Cu\n0.505928 0.938582 0.544721 Cu\n0.005928 0.561418 0.455279 Cu\n0.432950 0.022108 0.866866 P\n0.567050 0.522108 0.633135 P\n0.932950 0.477892 0.133135 P\n0.067050 0.977892 0.366865 P\n0.707304 0.388334 0.527423 O\n0.701289 0.718392 0.604891 O\n0.329346 0.960845 0.723250 O\n0.170654 0.039155 0.223250 O\n0.247921 0.520104 0.624451 O\n0.252079 0.479896 0.124451 O\n0.201289 0.781608 0.395109 O\n0.747921 0.979896 0.375549 O\n0.670654 0.460845 0.776750 O\n0.207304 0.111666 0.472577 O\n0.792696 0.611666 0.027423 O\n0.752079 0.020104 0.875549 O\n0.798712 0.281608 0.104891 O\n0.829346 0.539155 0.276750 O\n0.298711 0.218392 0.895109 O\n0.292696 0.888334 0.972577 O\n",
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],
"chemical_system": "Cu-Na-O-P",
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"formula_full": "Na4 Cu4 P4 O16",
"formula_reduced": "NaCuPO4",
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{
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"formula_full": "Ba2 Al4 Si6 N8 O8",
"formula_reduced": "BaAl2Si3(NO)4",
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]
}