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"structure_string": "K2 Na2 Sm2 Nb2 O10\n1.0\n5.721531 -0.000000 0.000000\n0.000000 5.721531 0.000000\n0.000000 -0.000000 8.289694\nK Na Sm Nb O\n2 2 2 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.242011 Na\n0.000000 0.500000 0.757988 Na\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.258192 Nb\n0.500000 0.000000 0.741808 Nb\n0.233196 0.733195 0.331634 O\n0.766804 0.266804 0.331634 O\n0.733195 0.233196 0.668366 O\n0.733195 0.766804 0.668366 O\n0.500000 0.000000 0.967965 O\n0.766804 0.733195 0.331634 O\n0.266804 0.233196 0.668366 O\n0.000000 0.500000 0.032035 O\n0.266804 0.766804 0.668366 O\n0.233196 0.266804 0.331634 O\n",
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{
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"structure_string": "Na6 V2 B2 As2 O14\n1.0\n0.000000 5.313745 0.001381\n6.678767 0.000000 0.000000\n0.000000 -0.217945 -9.098978\nNa V B As O\n6 2 2 2 14\ndirect\n0.235894 0.750000 0.074778 Na\n0.753662 0.000406 0.243287 Na\n0.753662 0.499594 0.243287 Na\n0.246338 0.500406 0.756713 Na\n0.246338 0.999594 0.756713 Na\n0.764105 0.250000 0.925222 Na\n0.219153 0.250000 0.326354 V\n0.780847 0.750000 0.673646 V\n0.723144 0.750000 0.938855 B\n0.276856 0.250000 0.061146 B\n0.287560 0.750000 0.423684 As\n0.712440 0.250000 0.576316 As\n0.529939 0.750000 0.828068 O\n0.794773 0.051324 0.689693 O\n0.794773 0.448676 0.689693 O\n0.391600 0.250000 0.537633 O\n0.128512 0.750000 0.585505 O\n0.871488 0.250000 0.414495 O\n0.678829 0.750000 0.083553 O\n0.205227 0.551324 0.310307 O\n0.205227 0.948676 0.310307 O\n0.470061 0.250000 0.171933 O\n0.039457 0.250000 0.124459 O\n0.960543 0.750000 0.875542 O\n0.608400 0.750000 0.462368 O\n0.321171 0.250000 0.916447 O\n",
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{
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"structure_string": "Na2 Li4 B2 P4 O16\n1.0\n-5.444135 0.013539 0.028289\n-0.328032 -7.405406 0.007027\n2.631465 1.724889 7.347138\nNa Li B P O\n2 4 2 4 16\ndirect\n0.252690 0.882969 0.743590 Na\n0.747309 0.117031 0.256411 Na\n0.309057 0.503607 0.857898 Li\n0.690941 0.496394 0.142103 Li\n0.858307 0.467186 0.596227 Li\n0.141691 0.532815 0.403774 Li\n0.748533 0.047579 0.766593 B\n0.251466 0.952421 0.233408 B\n0.146513 0.250587 0.054041 P\n0.853486 0.749413 0.945959 P\n0.378234 0.227797 0.547399 P\n0.621764 0.772203 0.452602 P\n0.197936 0.067802 0.393992 O\n0.802063 0.932199 0.606009 O\n0.356996 0.376984 0.054406 O\n0.643003 0.623016 0.945595 O\n0.275841 0.065118 0.106291 O\n0.724157 0.934882 0.893710 O\n0.200340 0.379561 0.597122 O\n0.032915 0.816720 0.149295 O\n0.987622 0.335137 0.176728 O\n0.012376 0.664864 0.823273 O\n0.496581 0.138312 0.717559 O\n0.503417 0.861688 0.282442 O\n0.411305 0.712943 0.515572 O\n0.967084 0.183280 0.850706 O\n0.799658 0.620439 0.402879 O\n0.588693 0.287057 0.484429 O\n",
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"structure_string": "K4 Sc2 P2 C2 O14\n1.0\n0.000000 5.615606 -0.004663\n6.854495 0.000000 0.000000\n0.000000 -0.156954 -9.769782\nK Sc P C O\n4 2 2 2 14\ndirect\n0.238284 0.477936 0.227981 K\n0.238284 0.022064 0.227981 K\n0.761717 0.522063 0.772018 K\n0.761717 0.977936 0.772018 K\n0.779519 0.749999 0.365891 Sc\n0.220482 0.250000 0.634108 Sc\n0.717411 0.250000 0.434106 P\n0.282590 0.749999 0.565893 P\n0.715351 0.749999 0.103033 C\n0.284651 0.250000 0.896967 C\n0.457012 0.250000 0.805734 O\n0.223847 0.936458 0.647828 O\n0.223847 0.563541 0.647828 O\n0.865485 0.250000 0.570186 O\n0.554460 0.749999 0.532026 O\n0.445541 0.250000 0.467974 O\n0.928792 0.749999 0.160141 O\n0.776154 0.436458 0.352171 O\n0.776154 0.063541 0.352171 O\n0.542989 0.749999 0.194265 O\n0.071210 0.250000 0.839859 O\n0.323999 0.250000 0.023250 O\n0.134517 0.749999 0.429813 O\n0.676002 0.749999 0.976749 O\n",
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"structure_string": "Li1 V1 Cr1 P4 O14\n1.0\n4.816677 0.000959 0.017819\n-2.144649 -6.609239 0.021759\n-0.070203 0.046757 -7.963550\nLi V Cr P O\n1 1 1 4 14\ndirect\n0.157958 0.674066 0.632880 Li\n0.779536 0.270018 0.492115 V\n0.213282 0.727059 0.000735 Cr\n0.598043 0.484137 0.823420 P\n0.793226 0.909457 0.218908 P\n0.223059 0.091530 0.722049 P\n0.393250 0.518656 0.313980 P\n0.161973 0.486137 0.451502 O\n0.269511 0.512835 0.138431 O\n0.383333 0.606978 0.812248 O\n0.602683 0.905654 0.064393 O\n0.609008 0.742093 0.353367 O\n0.412449 0.251002 0.857073 O\n0.741441 0.484841 0.650495 O\n0.574421 0.372619 0.330744 O\n0.122717 0.888197 0.808464 O\n0.819308 0.542077 0.964549 O\n0.867424 0.105504 0.322805 O\n0.967565 0.165053 0.667383 O\n0.413663 0.079713 0.570494 O\n0.072183 0.859533 0.181986 O\n",
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"created_at": "2022-09-04T14:38:12.925216Z",
"updated_at": "2022-09-04T14:38:12.925230Z",
"structure_string": "K6 Zn2 P2 C2 O14\n1.0\n0.000000 5.600674 -0.021348\n6.815533 0.000000 0.000000\n0.000000 -0.069025 -9.544491\nK Zn P C O\n6 2 2 2 14\ndirect\n0.755929 0.250000 0.070774 K\n0.255220 0.009547 0.284590 K\n0.255220 0.490453 0.284590 K\n0.744780 0.509547 0.715410 K\n0.744780 0.990453 0.715410 K\n0.244071 0.750000 0.929226 K\n0.759432 0.750000 0.356624 Zn\n0.240569 0.250000 0.643377 Zn\n0.264580 0.750000 0.580510 P\n0.735420 0.250000 0.419490 P\n0.745294 0.750000 0.081003 C\n0.254706 0.250000 0.918997 C\n0.452128 0.250000 0.846483 O\n0.240598 0.933946 0.675682 O\n0.240598 0.566054 0.675682 O\n0.516411 0.750000 0.511464 O\n0.929227 0.250000 0.535075 O\n0.070773 0.750000 0.464925 O\n0.258455 0.250000 0.054377 O\n0.759402 0.433946 0.324318 O\n0.759402 0.066054 0.324318 O\n0.547872 0.750000 0.153518 O\n0.946277 0.750000 0.150368 O\n0.053723 0.250000 0.849632 O\n0.483589 0.250000 0.488536 O\n0.741545 0.750000 0.945623 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"K",
"Zn",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Zn",
"density": 3.078115568761635,
"density_atomic": 0.07136224176290137,
"volume": 364.3383301548194,
"volume_molar": 8.438833494060288,
"formula_full": "K6 Zn2 P2 C2 O14",
"formula_reduced": "K3ZnPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 1.874746492307692,
"spacegroup": 11
}
]
}