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{
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"structure_string": "K2 Nb2 P2 C2 O14\n1.0\n0.000000 5.026185 -0.418843\n6.456167 0.000000 0.000000\n0.000000 0.626951 -9.694182\nK Nb P C O\n2 2 2 2 14\ndirect\n0.903961 0.651655 0.157768 K\n0.096039 0.151655 0.842231 K\n0.266966 0.226104 0.329299 Nb\n0.733035 0.726104 0.670701 Nb\n0.325088 0.728766 0.433844 P\n0.674913 0.228766 0.566155 P\n0.477186 0.244404 0.072964 C\n0.522815 0.744404 0.927035 C\n0.383432 0.748255 0.821300 O\n0.719623 0.419362 0.658979 O\n0.725554 0.038872 0.656713 O\n0.127958 0.733226 0.569156 O\n0.383945 0.227525 0.536569 O\n0.616056 0.727525 0.463430 O\n0.616569 0.248255 0.178699 O\n0.274447 0.538872 0.343287 O\n0.280378 0.919363 0.341020 O\n0.788833 0.741764 0.880648 O\n0.211168 0.241764 0.119352 O\n0.427561 0.742219 0.051767 O\n0.872043 0.233226 0.430843 O\n0.572440 0.242219 -0.051767 O\n",
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{
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"updated_at": "2022-09-04T14:38:14.004594Z",
"structure_string": "Li12 Cr2 O8\n1.0\n4.521553 -0.000633 -0.000704\n0.000898 6.678271 0.000042\n0.001382 0.000076 6.678410\nLi Cr O\n12 2 8\ndirect\n0.250009 0.965244 0.534757 Li\n0.750012 0.034741 0.465256 Li\n0.178992 0.249995 0.750000 Li\n0.678993 0.249984 0.750011 Li\n0.749995 0.465265 0.465279 Li\n0.749994 0.465290 0.034711 Li\n0.750001 0.034712 0.034732 Li\n0.249994 0.534725 0.534743 Li\n0.821009 0.749988 0.250012 Li\n0.321008 0.749992 0.250005 Li\n0.249997 0.965275 0.965292 Li\n0.249992 0.534694 0.965302 Li\n0.749978 0.749998 0.750000 Cr\n0.250020 0.249990 0.250021 Cr\n0.439804 0.249993 0.520673 O\n0.060211 0.979330 0.250003 O\n0.560211 0.749991 0.020670 O\n0.560201 0.749991 0.479342 O\n0.060205 0.520648 0.250005 O\n0.939786 0.479336 0.750013 O\n0.439784 0.249994 0.979346 O\n0.939797 0.020653 0.750012 O\n",
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{
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"created_at": "2022-09-04T14:38:13.287403Z",
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"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n0.000000 5.286901 -0.240196\n6.404150 0.000000 0.000000\n0.000000 -0.011710 -8.766140\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.840932 0.525623 0.176037 Na\n0.159067 0.025623 0.823964 Na\n0.231978 0.238258 0.328207 Cr\n0.768021 0.738258 0.671794 Cr\n0.294134 0.744296 0.433239 As\n0.705866 0.244296 0.566762 As\n0.372276 0.253605 0.065098 C\n0.627724 0.753605 0.934903 C\n0.482040 0.764710 0.814209 O\n0.774869 0.452659 0.683181 O\n0.787243 0.040266 0.679772 O\n0.112591 0.755367 0.599606 O\n0.390314 0.236160 0.525579 O\n0.609686 0.736160 0.474421 O\n0.517960 0.264710 0.185791 O\n0.212757 0.540266 0.320229 O\n0.225130 0.952659 0.316820 O\n0.869320 0.744911 0.887284 O\n0.130680 0.244911 0.112717 O\n0.548803 0.746293 0.069035 O\n0.887409 0.255367 0.400394 O\n0.451197 0.246293 0.930966 O\n",
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{
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"created_at": "2022-09-04T14:38:13.303166Z",
"updated_at": "2022-09-04T14:38:13.303175Z",
"structure_string": "S10 N10 Cl2\n1.0\n7.860958 -0.039068 0.454321\n0.787607 6.968150 3.894197\n-0.000838 -0.114444 8.465992\nS N Cl\n10 10 2\ndirect\n0.780402 0.623492 0.106334 S\n0.219599 0.376508 0.893665 S\n0.280402 0.729827 0.893666 S\n0.250000 0.227676 0.544648 S\n0.750000 0.772324 0.455352 S\n0.207501 0.091107 0.267990 S\n0.292500 0.640903 0.267991 S\n0.792500 0.908894 0.732009 S\n0.707501 0.359097 0.732009 S\n0.719599 0.270173 0.106334 S\n0.750000 0.404631 0.190737 N\n0.795787 0.706047 0.896967 N\n0.704213 0.396986 0.896967 N\n0.227564 0.106205 0.445975 N\n0.272437 0.447820 0.445975 N\n0.772437 0.893795 0.554025 N\n0.727564 0.552180 0.554025 N\n0.204213 0.293953 0.103033 N\n0.295787 0.603014 0.103033 N\n0.250000 0.595369 0.809263 N\n0.500000 -0.000000 0.000000 Cl\n0.000000 -0.000000 0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:38:16.112948Z",
"updated_at": "2022-09-04T14:38:16.112974Z",
"structure_string": "Sr6 Li2 Ru2 O12\n1.0\n6.703413 -0.006053 -0.272623\n-0.283689 6.697410 -0.272623\n-0.005807 -0.006053 6.708952\nSr Li Ru O\n6 2 2 12\ndirect\n0.890398 0.250001 0.609601 Sr\n0.390399 0.109601 0.750000 Sr\n0.750000 0.390400 0.109601 Sr\n0.109600 0.750000 0.390399 Sr\n0.249999 0.609601 0.890399 Sr\n0.609600 0.890400 0.250000 Sr\n0.250000 0.250000 0.250000 Li\n0.749999 0.750001 0.750000 Li\n0.000000 0.000000 0.000000 Ru\n0.499999 0.500000 0.500000 Ru\n0.219763 0.416188 0.546869 O\n0.083811 0.280237 0.953131 O\n0.953131 0.083812 0.280237 O\n0.546868 0.219764 0.416188 O\n0.583811 0.453132 0.780237 O\n0.780236 0.583812 0.453132 O\n0.719763 0.046869 0.916188 O\n0.916188 0.719764 0.046869 O\n0.046868 0.916188 0.719763 O\n0.453131 0.780237 0.583812 O\n0.416188 0.546869 0.219764 O\n0.280236 0.953132 0.083812 O\n",
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"structure_string": "Mo6 O16\n1.0\n2.987804 -5.353174 -0.107298\n2.619433 5.353174 -1.441199\n2.241433 5.307494 8.116426\nMo O\n6 16\ndirect\n0.764682 0.777479 0.272253 Mo\n0.773502 0.226496 0.801035 Mo\n0.222520 0.235316 0.272254 Mo\n0.777480 0.764682 0.727743 Mo\n0.235317 0.222517 0.727744 Mo\n0.226498 0.773501 0.198967 Mo\n0.856154 0.143844 0.636848 O\n0.143847 0.856152 0.363156 O\n0.397886 0.602112 0.642284 O\n0.148397 0.388663 0.355999 O\n0.611335 0.851602 0.355998 O\n0.388661 0.148395 0.644000 O\n0.851603 0.611337 0.644000 O\n0.119139 0.354524 0.864543 O\n0.880857 0.645470 0.135457 O\n0.632792 0.367206 0.869132 O\n0.354529 0.119141 0.135457 O\n0.105317 0.894681 0.876631 O\n0.894681 0.105317 0.123368 O\n0.645473 0.880859 0.864543 O\n0.602109 0.397889 0.357713 O\n0.367207 0.632791 0.130868 O\n",
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{
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"created_at": "2022-09-04T14:38:14.708386Z",
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"structure_string": "Li4 Cr2 Si4 O12\n1.0\n2.990309 4.948446 0.075178\n-2.990309 4.948446 -0.075178\n-0.339505 0.000000 8.912985\nLi Cr Si O\n4 2 4 12\ndirect\n0.605408 0.690503 0.884928 Li\n0.309498 0.394593 0.384928 Li\n0.690502 0.605409 0.615073 Li\n0.394592 0.309498 0.115073 Li\n0.238859 0.238860 0.750000 Cr\n0.761141 0.761141 0.250000 Cr\n0.127246 0.793216 0.639443 Si\n0.206785 0.872754 0.139443 Si\n0.793215 0.127247 0.860557 Si\n0.872754 0.206785 0.360557 Si\n0.762705 0.508443 0.409043 O\n0.491557 0.237296 0.909043 O\n0.000000 0.000000 0.000000 O\n0.131232 0.131232 0.250000 O\n-0.000000 0.000000 0.500000 O\n0.351306 0.846443 0.723559 O\n0.508443 0.762705 0.090957 O\n0.237295 0.491558 0.590958 O\n0.153558 0.648694 0.223559 O\n0.846442 0.351307 0.776442 O\n0.868768 0.868769 0.750000 O\n0.648694 0.153558 0.276442 O\n",
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{
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"structure_string": "Yb2 Ti4 Cd2 O12 F2\n1.0\n6.206162 0.032019 3.613911\n2.092700 5.919051 3.624664\n0.026658 0.032019 7.181649\nYb Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 -0.000000 Yb\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.827466 0.826545 0.420076 O\n0.828841 0.421159 0.828841 O\n0.420077 0.826545 0.827465 O\n0.827466 0.425912 0.420077 O\n0.420077 0.425912 0.827466 O\n0.419600 0.830400 0.419599 O\n0.579923 0.173455 0.172534 O\n0.580400 0.169600 0.580400 O\n0.172534 0.574088 0.579923 O\n0.172534 0.173455 0.579923 O\n0.171159 0.578841 0.171158 O\n0.579923 0.574088 0.172534 O\n0.118397 0.131603 0.118396 F\n0.881603 0.868397 0.881603 F\n",
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"created_at": "2022-09-04T14:38:16.264277Z",
"updated_at": "2022-09-04T14:38:16.264300Z",
"structure_string": "K12 Hg2 S8\n1.0\n5.011485 -8.680147 -0.000000\n5.011485 8.680147 0.000000\n0.000000 0.000000 7.600263\nK Hg S\n12 2 8\ndirect\n0.297705 0.148853 0.296075 K\n0.148853 0.297705 0.796075 K\n0.702296 0.851148 0.796075 K\n0.851148 0.702296 0.296075 K\n0.851148 0.148853 0.296075 K\n0.148853 0.851148 0.796075 K\n0.472482 0.944965 0.123131 K\n0.527519 0.055036 0.623131 K\n0.527519 0.472482 0.623131 K\n0.472482 0.527519 0.123131 K\n0.944965 0.472482 0.623131 K\n0.055036 0.527519 0.123131 K\n0.666668 0.333333 -0.001081 Hg\n0.333333 0.666668 0.498918 Hg\n0.811423 0.188578 0.894305 S\n0.622846 0.811424 0.394305 S\n0.811424 0.622846 0.894305 S\n0.188577 0.377155 0.394305 S\n0.377155 0.188577 0.894305 S\n0.666668 0.333333 0.348543 S\n0.333333 0.666668 0.848543 S\n0.188578 0.811423 0.394305 S\n",
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{
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"created_at": "2022-09-04T14:38:16.511390Z",
"updated_at": "2022-09-04T14:38:16.511409Z",
"structure_string": "Ba3 Si6 N4 O9\n1.0\n3.654241 -6.329331 0.000000\n3.654241 6.329331 -0.000000\n0.000000 -0.000000 6.838524\nBa Si N O\n3 6 4 9\ndirect\n0.333333 0.666667 0.690989 Ba\n0.000000 0.000000 0.557118 Ba\n0.666667 0.333333 0.748311 Ba\n0.926992 0.378098 0.256657 Si\n0.213534 0.253143 0.043941 Si\n0.746857 0.960391 0.043941 Si\n0.039609 0.786466 0.043941 Si\n0.451106 0.073008 0.256657 Si\n0.621902 0.548894 0.256657 Si\n0.868854 0.575194 0.192895 N\n0.706339 0.131146 0.192895 N\n0.424806 0.293661 0.192895 N\n0.000000 0.000000 0.094666 N\n0.118718 0.411432 0.102669 O\n0.292714 0.881282 0.102669 O\n0.280068 0.287498 0.815846 O\n0.712501 0.992570 0.815846 O\n0.390838 0.013827 0.483586 O\n0.007430 0.719931 0.815846 O\n0.986173 0.377012 0.483586 O\n0.622987 0.609161 0.483586 O\n0.588568 0.707286 0.102669 O\n",
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"created_at": "2022-09-04T14:38:45.031666Z",
"updated_at": "2022-09-04T14:38:45.031690Z",
"structure_string": "Ni4 P4 O14\n1.0\n4.466213 0.006699 0.000000\n-0.669946 5.181965 0.000000\n-0.000000 -0.000000 9.896799\nNi P O\n4 4 14\ndirect\n0.099281 0.420746 0.656788 Ni\n0.099281 0.920747 0.843212 Ni\n0.900717 0.579255 0.343212 Ni\n0.900718 0.079254 0.156788 Ni\n0.355486 0.157246 0.387792 P\n0.644513 0.342754 0.887792 P\n0.355486 0.657247 0.112208 P\n0.644513 0.842755 0.612208 P\n0.785225 0.123329 0.957470 O\n0.785224 0.623330 0.542530 O\n0.614776 0.260061 0.292670 O\n0.614775 0.760061 0.207330 O\n0.385223 0.239940 0.792670 O\n0.385223 0.739940 0.707330 O\n0.112570 0.961937 0.322255 O\n0.112571 0.461936 0.177745 O\n0.887428 0.038064 0.677745 O\n0.214774 0.376671 0.457470 O\n0.500000 0.000000 0.500000 O\n0.499999 0.500001 -0.000000 O\n0.887428 0.538065 0.822255 O\n0.214774 0.876672 0.042530 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 4.2232969736263515,
"density_atomic": 0.09603063822117486,
"volume": 229.0935518863289,
"volume_molar": 6.271061893944711,
"formula_full": "Ni4 P4 O14",
"formula_reduced": "Ni2P2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.5816045727272723,
"spacegroup": 14
}
]
}