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{
"id": "mp-615420",
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{
"id": "mp-680210",
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"volume": 3201.3220735952586,
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"formula_full": "Ba54 W18 N72",
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"spacegroup": 159
},
{
"id": "mp-570168",
"created_at": "2022-09-04T14:40:35.708539Z",
"structure_string": "Rb8 Zn4 Br16\n1.0\n7.828958 0.000000 0.000000\n0.000000 9.890867 0.000000\n0.000000 0.000000 13.731071\nRb Zn Br\n8 4 16\ndirect\n0.250000 0.484541 0.673941 Rb\n0.750000 0.374578 0.905473 Rb\n0.750000 0.874578 0.594527 Rb\n0.250000 0.125422 0.405473 Rb\n0.250000 0.625422 0.094527 Rb\n0.750000 0.015459 0.173941 Rb\n0.750000 0.515459 0.326059 Rb\n0.250000 0.984541 0.826059 Rb\n0.250000 0.225595 0.077576 Zn\n0.750000 0.274405 0.577576 Zn\n0.250000 0.725595 0.422424 Zn\n0.750000 0.774405 0.922424 Zn\n0.250000 0.819328 0.587178 Br\n0.501834 0.816191 0.341836 Br\n0.501834 0.316191 0.158164 Br\n0.498166 0.183809 0.658164 Br\n0.998166 0.816191 0.341836 Br\n0.250000 0.481170 0.416534 Br\n0.750000 0.018830 0.916534 Br\n0.998166 0.316191 0.158164 Br\n0.250000 0.981170 0.083466 Br\n0.750000 0.180672 0.412822 Br\n0.001834 0.683809 0.841836 Br\n0.250000 0.319328 0.912822 Br\n0.750000 0.680672 0.087178 Br\n0.001834 0.183809 0.658164 Br\n0.750000 0.518830 0.583466 Br\n0.498166 0.683809 0.841836 Br\n",
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{
"id": "mp-582882",
"created_at": "2022-09-04T14:40:37.928690Z",
"structure_string": "Cu16 P16 Pb8 O64\n1.0\n8.149350 0.000000 0.000000\n0.000000 10.511799 0.000000\n0.000000 0.000000 15.680574\nCu P Pb O\n16 16 8 64\ndirect\n0.433773 0.555721 0.337901 Cu\n0.598340 0.293114 0.424279 Cu\n0.401660 0.706886 0.575721 Cu\n0.098340 0.206886 0.575721 Cu\n0.598340 0.793114 0.075721 Cu\n0.066227 0.555721 0.162099 Cu\n0.901660 0.293114 0.075721 Cu\n0.933773 0.944279 0.662099 Cu\n0.901660 0.793114 0.424279 Cu\n0.566227 0.944279 0.837901 Cu\n0.566227 0.444279 0.662099 Cu\n0.933773 0.444279 0.837901 Cu\n0.401660 0.206886 0.924279 Cu\n0.433773 0.055721 0.162099 Cu\n0.098340 0.706886 0.924279 Cu\n0.066227 0.055721 0.337901 Cu\n0.802663 0.572367 0.009511 P\n0.750000 0.677668 0.250000 P\n0.197337 0.927633 0.509511 P\n0.750000 0.705958 0.750000 P\n0.250000 0.322332 0.750000 P\n0.250000 0.294042 0.250000 P\n0.197337 0.427633 0.990489 P\n0.302663 0.927633 0.990489 P\n0.750000 0.205958 0.750000 P\n0.250000 0.822332 0.750000 P\n0.750000 0.177668 0.250000 P\n0.802663 0.072367 0.490489 P\n0.697337 0.072367 0.009511 P\n0.250000 0.794042 0.250000 P\n0.697337 0.572367 0.490489 P\n0.302663 0.427633 0.509511 P\n0.480961 0.580928 0.868923 Pb\n0.019039 0.080928 0.868923 Pb\n0.519039 0.919072 0.368923 Pb\n0.019039 0.580928 0.631077 Pb\n0.480961 0.080928 0.631077 Pb\n0.980961 0.919072 0.131077 Pb\n0.980961 0.419072 0.368923 Pb\n0.519039 0.419072 0.131077 Pb\n0.099362 0.880065 0.273559 O\n0.592247 0.093945 0.254593 O\n0.196268 0.715679 0.171041 O\n0.417890 0.811470 0.996660 O\n0.092247 0.906055 0.754593 O\n0.864633 0.980522 0.417410 O\n0.196268 0.215679 0.328959 O\n0.257037 0.735928 0.830679 O\n0.803732 0.784321 0.671041 O\n0.242963 0.235928 0.830679 O\n0.599362 0.619935 0.726441 O\n0.873904 0.617249 0.464294 O\n0.373904 0.882751 0.535706 O\n0.082110 0.311470 0.996660 O\n0.626096 0.617249 0.035706 O\n0.900638 0.619935 0.773559 O\n0.407753 0.906055 0.745407 O\n0.276370 0.501584 0.425172 O\n0.917890 0.188530 0.496660 O\n0.873904 0.117249 0.035706 O\n0.864633 0.480522 0.082590 O\n0.364633 0.519478 0.582590 O\n0.742963 0.264072 0.169321 O\n0.092247 0.406055 0.745407 O\n0.135367 0.019478 0.582590 O\n0.582110 0.688530 0.496660 O\n0.135367 0.519478 0.917410 O\n0.757037 0.764072 0.169321 O\n0.907753 0.593945 0.254593 O\n0.373904 0.382751 0.964294 O\n0.126096 0.382751 0.535706 O\n0.223630 0.501584 0.074828 O\n0.635367 0.980522 0.082590 O\n0.626096 0.117249 0.464294 O\n0.917890 0.688530 0.003340 O\n0.276370 0.001584 0.074828 O\n0.126096 0.882751 0.964294 O\n0.723630 0.498416 0.574828 O\n0.696268 0.784321 0.828959 O\n0.776370 0.498416 0.925172 O\n0.592247 0.593945 0.245407 O\n0.696268 0.284321 0.671041 O\n0.082110 0.811470 0.503340 O\n0.900638 0.119935 0.726441 O\n0.907753 0.093945 0.245407 O\n0.757037 0.264072 0.330679 O\n0.400638 0.880065 0.226441 O\n0.303732 0.715679 0.328959 O\n0.803732 0.284321 0.828959 O\n0.303732 0.215679 0.171041 O\n0.635367 0.480522 0.417410 O\n0.257037 0.235928 0.669321 O\n0.407753 0.406055 0.754593 O\n0.099362 0.380065 0.226441 O\n0.582110 0.188530 0.003340 O\n0.242963 0.735928 0.669321 O\n0.364633 0.019478 0.917410 O\n0.417890 0.311470 0.503340 O\n0.742963 0.764072 0.330679 O\n0.723630 0.998416 0.925172 O\n0.776370 0.998416 0.574828 O\n0.400638 0.380065 0.273559 O\n0.223630 0.001584 0.425172 O\n0.599362 0.119935 0.773559 O\n",
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"formula_full": "Cu16 P16 Pb8 O64",
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"energy": -706.38598788,
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"spacegroup": 56
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{
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"created_at": "2022-09-04T14:40:33.680089Z",
"structure_string": "Li4 Al4 Se8\n1.0\n6.615957 0.000000 0.000000\n0.000000 6.916112 0.000000\n0.000000 0.000000 8.360357\nLi Al Se\n4 4 8\ndirect\n0.003207 0.587855 0.878381 Li\n0.503207 0.412145 0.121619 Li\n0.503207 0.912145 0.378381 Li\n0.003207 0.087855 0.621619 Li\n0.999794 0.573093 0.373993 Al\n0.499794 0.426907 0.626007 Al\n0.499794 0.926907 0.873993 Al\n0.999794 0.073093 0.126007 Al\n0.113055 0.905887 0.363492 Se\n0.613055 0.094113 0.636508 Se\n0.613055 0.594113 0.863492 Se\n0.113055 0.405887 0.136508 Se\n0.633744 0.563408 0.383402 Se\n0.133744 0.436592 0.616598 Se\n0.133744 0.936592 0.883402 Se\n0.633744 0.063408 0.116598 Se\n",
"nsites": 16,
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"formula_full": "Li4 Al4 Se8",
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{
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"structure_string": "Cd1 S1\n1.0\n0.000000 2.970417 2.970417\n2.970417 0.000000 2.970417\n2.970417 2.970417 0.000000\nCd S\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 S\n",
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{
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{
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{
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