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{
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"structure_string": "Na4 Al3 Si3 Cl1 O12\n1.0\n6.300551 -0.019019 4.411558\n0.002271 6.300580 4.411558\n-0.013340 -0.013295 8.834682\nNa Al Si Cl O\n4 3 3 1 12\ndirect\n0.644945 -0.001002 0.347825 Na\n0.348140 -0.003875 0.003985 Na\n0.003875 0.651860 -0.003984 Na\n0.001002 0.355055 0.652175 Na\n0.748674 0.251326 0.500000 Al\n0.249000 0.252149 0.258594 Al\n0.747851 0.751000 0.741406 Al\n0.491086 0.488272 0.758695 Si\n0.253626 0.746374 0.500000 Si\n0.511728 0.508914 0.241305 Si\n0.999646 0.000353 0.000000 Cl\n0.997689 0.290755 0.435137 O\n0.710271 0.448358 0.280211 O\n0.289403 0.423055 0.997061 O\n0.012004 0.698174 0.698380 O\n0.551642 0.289729 0.719789 O\n0.709245 0.002311 0.564863 O\n0.301826 0.987996 0.301621 O\n0.414976 0.696342 0.588044 O\n0.436058 0.303296 0.284260 O\n0.696704 0.563942 0.715740 O\n0.576945 0.710597 0.002939 O\n0.303658 0.585024 0.411957 O\n",
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"structure_string": "Ca3 Zn1 Ge5 O14\n1.0\n-0.036230 -0.000000 -5.127211\n0.000000 -8.063721 -0.000000\n-6.985374 4.031860 0.050783\nCa Zn Ge O\n3 1 5 14\ndirect\n-0.000000 0.729640 0.000000 Ca\n-0.000033 0.898466 0.584464 Ca\n0.000034 0.314002 0.415535 Ca\n-0.000000 0.314091 0.000000 Zn\n0.499829 0.552309 0.238426 Ge\n0.500171 0.313882 0.761573 Ge\n0.477237 0.647325 0.666704 Ge\n0.522763 0.980621 0.333295 Ge\n0.500000 0.075746 0.000000 Ge\n0.741800 0.464610 0.918585 O\n0.258201 0.546024 0.081415 O\n0.184961 0.980755 0.333411 O\n0.815039 0.647344 0.666589 O\n0.258196 0.232685 0.150565 O\n0.741804 0.082121 0.849435 O\n0.688154 0.777218 0.321554 O\n0.311835 0.850726 0.858242 O\n0.311846 0.455663 0.678445 O\n0.311668 0.635448 0.463307 O\n0.258407 0.163397 0.768209 O\n0.741594 0.395188 0.231791 O\n0.688165 0.992482 0.141757 O\n0.688333 0.172141 0.536693 O\n",
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"structure_string": "Li8 Co5 O10\n1.0\n5.138655 0.033427 -0.064730\n-2.494423 5.920798 -0.049591\n-1.832819 -0.942584 7.757359\nLi Co O\n8 5 10\ndirect\n0.710876 0.130646 0.964618 Li\n0.527944 0.960749 0.345754 Li\n0.289124 0.869355 0.035382 Li\n0.472056 0.039253 0.654247 Li\n0.080030 0.503065 0.167188 Li\n0.099940 0.679776 0.444066 Li\n0.900060 0.320226 0.555934 Li\n0.919970 0.496937 0.832812 Li\n0.900916 0.898491 0.694859 Co\n0.500000 0.500001 0.500000 Co\n0.099084 0.101510 0.305142 Co\n0.701117 0.696720 0.096901 Co\n0.298884 0.303282 0.903099 Co\n0.900902 0.179723 0.775361 O\n0.714347 0.979597 0.164738 O\n0.699237 0.427259 0.005612 O\n0.471520 0.205647 0.458623 O\n0.099098 0.820278 0.224639 O\n0.300763 0.572741 -0.005612 O\n0.285653 0.020404 0.835262 O\n0.528480 0.794354 0.541377 O\n0.104199 0.379790 0.382774 O\n0.895801 0.620211 0.617226 O\n",
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"id": "jvasp-117446",
"created_at": "2022-09-04T14:38:27.518498Z",
"updated_at": "2022-09-04T14:38:27.518517Z",
"structure_string": "Na2 Ni7 O14\n1.0\n4.883716 -0.029055 -0.423918\n-1.682942 6.040618 -1.014471\n-0.047834 0.114177 8.968206\nNa Ni O\n2 7 14\ndirect\n0.142097 0.783800 0.783031 Na\n0.857906 0.216201 0.216970 Na\n0.572024 0.146801 0.641174 Ni\n0.427979 0.853201 0.358827 Ni\n0.142148 0.285654 0.785405 Ni\n0.287008 0.571589 0.071958 Ni\n0.000001 0.000000 0.500000 Ni\n0.857855 0.714347 0.214595 Ni\n0.712995 0.428412 0.928043 Ni\n0.730742 0.729816 0.408029 O\n0.127578 0.983048 0.306768 O\n0.154440 0.584788 0.263929 O\n0.845563 0.415213 0.736072 O\n0.872425 0.016953 0.693233 O\n0.299947 0.876234 0.553014 O\n0.411895 0.556001 0.877841 O\n0.559487 0.842055 0.166028 O\n0.588108 0.444001 0.122160 O\n0.012943 0.302401 0.980695 O\n0.440516 0.157946 0.833973 O\n0.700055 0.123767 0.446986 O\n0.269261 0.270185 0.591972 O\n-0.012942 0.697600 0.019306 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.271773092218682,
"density_atomic": 0.08690633970411171,
"volume": 264.6527293441151,
"volume_molar": 6.929460820123668,
"formula_full": "Na2 Ni7 O14",
"formula_reduced": "Na2(NiO2)7",
"formula_anonymous": "A2B7C14",
"energy_above_hull": 2.145115382608696,
"spacegroup": 2
}
]
}