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{
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{
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{
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"structure_string": "Na16 H24 C8 O48\n1.0\n6.871644 0.000000 0.000000\n0.000000 9.158787 0.000000\n0.000000 0.000000 15.929610\nNa H C O\n16 24 8 48\ndirect\n0.252994 0.765426 0.511094 Na\n0.247006 0.265426 0.488906 Na\n0.747006 0.734574 0.011094 Na\n0.752994 0.234574 0.988906 Na\n0.747006 0.234574 0.488906 Na\n0.752994 0.734574 0.511094 Na\n0.252994 0.265426 0.988906 Na\n0.247006 0.765426 0.011094 Na\n0.242053 0.500922 0.749747 Na\n0.257947 0.000922 0.250253 Na\n0.757947 0.999078 0.249747 Na\n0.742053 0.499078 0.750253 Na\n0.757947 0.499078 0.250253 Na\n0.742053 0.999078 0.749747 Na\n0.242053 0.000922 0.750253 Na\n0.257947 0.500922 0.249747 Na\n0.947328 0.774554 0.688566 H\n0.552672 0.274554 0.311434 H\n0.052672 0.725446 0.188566 H\n0.447328 0.225446 0.811434 H\n0.052672 0.225446 0.311434 H\n0.447328 0.725446 0.688566 H\n0.947328 0.274554 0.811434 H\n0.552672 0.774554 0.188566 H\n0.044468 0.016635 0.604117 H\n0.455532 0.516635 0.395883 H\n0.955532 0.483365 0.104117 H\n0.544468 0.983365 0.895883 H\n0.955532 0.983365 0.395883 H\n0.544468 0.483365 0.604117 H\n0.044468 0.516635 0.895883 H\n0.455532 0.016635 0.104117 H\n0.042778 0.470541 0.582094 H\n0.457222 0.970541 0.417906 H\n0.957222 0.029459 0.082094 H\n0.542778 0.529459 0.917906 H\n0.957222 0.529459 0.417906 H\n0.542778 0.029459 0.582094 H\n0.042778 0.970541 0.917906 H\n0.457222 0.470541 0.082094 H\n0.995956 0.751952 0.838109 C\n0.504044 0.251952 0.161891 C\n0.004044 0.748048 0.338109 C\n0.495956 0.248048 0.661891 C\n0.004044 0.248048 0.161891 C\n0.495956 0.748048 0.838109 C\n0.995956 0.251952 0.661891 C\n0.504044 0.751952 0.338109 C\n0.987387 0.678816 0.768141 O\n0.512613 0.178816 0.231859 O\n0.012613 0.821184 0.268141 O\n0.487387 0.321184 0.731859 O\n0.012613 0.321184 0.231859 O\n0.487387 0.821184 0.768141 O\n0.987387 0.178816 0.731859 O\n0.512613 0.678816 0.268141 O\n0.006624 0.682949 0.909392 O\n0.493376 0.182949 0.090608 O\n0.993376 0.817051 0.409392 O\n0.506624 0.317051 0.590608 O\n0.993376 0.317051 0.090608 O\n0.506624 0.817051 0.909392 O\n0.006624 0.182949 0.590608 O\n0.493376 0.682949 0.409392 O\n0.993964 0.893793 0.835703 O\n0.506036 0.393793 0.164297 O\n0.006036 0.606207 0.335703 O\n0.493964 0.106207 0.664297 O\n0.006036 0.106207 0.164297 O\n0.493964 0.606207 0.835703 O\n0.993964 0.393793 0.664297 O\n0.506036 0.893793 0.335703 O\n0.904240 0.837987 0.638088 O\n0.595760 0.337987 0.361912 O\n0.095760 0.662013 0.138088 O\n0.404240 0.162013 0.861912 O\n0.095760 0.162013 0.361912 O\n0.404240 0.662013 0.638088 O\n0.904240 0.337987 0.861912 O\n0.595760 0.837987 0.138088 O\n0.089265 0.910392 0.615425 O\n0.410735 0.410392 0.384575 O\n0.910735 0.589608 0.115425 O\n0.589265 0.089608 0.884575 O\n0.910735 0.089608 0.384575 O\n0.589265 0.589608 0.615425 O\n0.089265 0.410392 0.884575 O\n0.410735 0.910392 0.115425 O\n0.085510 0.519105 0.526276 O\n0.414490 0.019105 0.473724 O\n0.914490 0.980895 0.026276 O\n0.585510 0.480895 0.973724 O\n0.914490 0.480895 0.473724 O\n0.585510 0.980895 0.526276 O\n0.085510 0.019105 0.973724 O\n0.414490 0.519105 0.026276 O\n",
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"formula_full": "Na16 H24 C8 O48",
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{
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"structure_string": "Si4\n1.0\n1.631200 -4.716634 0.000000\n1.631200 4.716634 0.000000\n0.000000 0.000000 3.991753\nSi\n4\ndirect\n0.895850 0.104150 0.750000 Si\n0.624969 0.375031 0.750000 Si\n0.104150 0.895850 0.250000 Si\n0.375031 0.624969 0.250000 Si\n",
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{
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"id": "mp-1001594",
"created_at": "2022-09-04T14:42:15.527558Z",
"structure_string": "C48 O36\n1.0\n7.414046 -7.427130 0.000000\n7.414046 7.427130 0.000000\n-0.026191 0.000000 10.494267\nC O\n48 36\ndirect\n0.514686 0.198278 0.618105 C\n0.198278 0.618105 0.514686 C\n0.618105 0.514686 0.198278 C\n0.419468 0.302770 0.609733 C\n0.302770 0.609733 0.419468 C\n0.609733 0.419468 0.302770 C\n0.177090 0.992434 0.115502 C\n0.992434 0.115502 0.177090 C\n0.115502 0.177090 0.992434 C\n0.238727 0.870795 0.153987 C\n0.870795 0.153987 0.238727 C\n0.153987 0.238727 0.870795 C\n0.678611 0.699061 0.074181 C\n0.699061 0.074181 0.678611 C\n0.074181 0.678611 0.699061 C\n0.774702 0.803118 0.081762 C\n0.803118 0.081762 0.774702 C\n0.081762 0.774702 0.803118 C\n0.013477 0.494060 0.574856 C\n0.494060 0.574856 0.013477 C\n0.574856 0.013477 0.494060 C\n0.917659 0.389712 0.582394 C\n0.389712 0.582394 0.917659 C\n0.582394 0.917659 0.389712 C\n0.677368 0.991924 0.576559 C\n0.991924 0.576559 0.677368 C\n0.576559 0.677368 0.991924 C\n0.740078 0.871227 0.536629 C\n0.871227 0.536629 0.740078 C\n0.536629 0.740078 0.871227 C\n0.014217 0.198729 0.075295 C\n0.198729 0.075295 0.014217 C\n0.075295 0.014217 0.198729 C\n0.918545 0.302820 0.083814 C\n0.302820 0.083814 0.918545 C\n0.083814 0.918545 0.302820 C\n0.516075 0.492400 0.115065 C\n0.492400 0.115065 0.516075 C\n0.115065 0.516075 0.492400 C\n0.453319 0.371591 0.154348 C\n0.371591 0.154348 0.453319 C\n0.154348 0.453319 0.371591 C\n0.175952 0.701123 0.616058 C\n0.701123 0.616058 0.175952 C\n0.616058 0.175952 0.701123 C\n0.237728 0.822687 0.655337 C\n0.822687 0.655337 0.237728 C\n0.655337 0.237728 0.822687 C\n0.332811 0.268018 0.513042 O\n0.268018 0.513042 0.332811 O\n0.513042 0.332811 0.268018 O\n0.411874 0.403792 0.663497 O\n0.403792 0.663497 0.411874 O\n0.663497 0.411874 0.403792 O\n0.317796 0.806314 0.101815 O\n0.806314 0.101815 0.317796 O\n0.101815 0.317796 0.806314 O\n0.861782 0.768303 0.178026 O\n0.768303 0.178026 0.861782 O\n0.178026 0.861782 0.768303 O\n0.782176 0.903821 0.027891 O\n0.903821 0.027891 0.782176 O\n0.027891 0.782176 0.903821 O\n0.832273 0.423126 0.679991 O\n0.423126 0.679991 0.832273 O\n0.679991 0.832273 0.423126 O\n0.909378 0.289786 0.526691 O\n0.289786 0.526691 0.909378 O\n0.526691 0.909378 0.289786 O\n0.821746 0.808456 0.586565 O\n0.808456 0.586565 0.821746 O\n0.586565 0.821746 0.808456 O\n0.832497 0.268061 0.180610 O\n0.268061 0.180610 0.832497 O\n0.180610 0.832497 0.268061 O\n0.909864 0.402838 0.028826 O\n0.402838 0.028826 0.909864 O\n0.028826 0.909864 0.402838 O\n0.370937 0.308814 0.104908 O\n0.308814 0.104908 0.370937 O\n0.104908 0.370937 0.308814 O\n0.319457 0.885708 0.605290 O\n0.885708 0.605290 0.319457 O\n0.605290 0.319457 0.885708 O\n",
"nsites": 84,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 1.655879043528273,
"density_atomic": 0.07268099748623257,
"volume": 1155.7353765805362,
"volume_molar": 8.285715617951901,
"formula_full": "C48 O36",
"formula_reduced": "C4O3",
"formula_anonymous": "A3B4",
"energy": -696.7543307599999,
"energy_per_atom": -8.294694413809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -672.02233076,
"band_gap": 2.4613,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.853000Z",
"spacegroup": 146
}
]
}