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{
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{
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{
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{
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"structure_string": "Hg12 H4 N8 O28\n1.0\n10.342462 0.000000 0.000000\n0.000000 8.859688 0.000000\n0.000000 5.007492 9.642884\nHg H N O\n12 4 8 28\ndirect\n0.459486 0.355883 0.597685 Hg\n0.040514 0.355883 0.097685 Hg\n0.540514 0.644117 0.402315 Hg\n0.959486 0.644117 0.902315 Hg\n0.921503 0.223518 0.752676 Hg\n0.578497 0.223518 0.252676 Hg\n0.078497 0.776482 0.247324 Hg\n0.421503 0.776482 0.747324 Hg\n0.168017 0.163753 0.761319 Hg\n0.331983 0.163753 0.261319 Hg\n0.831983 0.836247 0.238681 Hg\n0.668017 0.836247 0.738681 Hg\n0.416050 0.059717 0.825319 H\n0.083950 0.059717 0.325319 H\n0.583950 0.940283 0.174681 H\n0.916050 0.940283 0.674681 H\n0.679793 0.173772 0.910182 N\n0.820207 0.173772 0.410182 N\n0.320207 0.826228 0.089818 N\n0.179793 0.826228 0.589818 N\n0.809513 0.585974 0.599181 N\n0.690487 0.585974 0.099181 N\n0.190487 0.414026 0.400819 N\n0.309513 0.414026 0.900819 N\n0.697949 0.195644 0.783542 O\n0.802051 0.195644 0.283542 O\n0.302051 0.804356 0.216458 O\n0.197949 0.804356 0.716458 O\n0.777527 0.157029 0.984516 O\n0.722473 0.157029 0.484516 O\n0.222473 0.842971 0.015484 O\n0.277527 0.842971 0.515484 O\n0.567046 0.169928 0.951344 O\n0.932954 0.169928 0.451344 O\n0.432954 0.830072 0.048656 O\n0.067046 0.830072 0.548656 O\n0.372764 0.111263 0.734626 O\n0.127236 0.111263 0.234626 O\n0.627236 0.888737 0.265374 O\n0.872764 0.888737 0.765374 O\n0.832170 0.524186 0.728570 O\n0.667830 0.524186 0.228570 O\n0.167830 0.475814 0.271430 O\n0.332170 0.475814 0.771430 O\n0.760131 0.733143 0.533567 O\n0.739869 0.733143 0.033567 O\n0.239869 0.266857 0.466433 O\n0.260131 0.266857 0.966433 O\n0.833685 0.499081 0.536393 O\n0.666315 0.499081 0.036393 O\n0.166315 0.500919 0.463607 O\n0.333685 0.500919 0.963607 O\n",
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{
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"structure_string": "Tb3 Mg3 Tl3\n1.0\n3.802137 -6.585494 0.000000\n3.802137 6.585494 0.000000\n0.000000 0.000000 4.688895\nTb Mg Tl\n3 3 3\ndirect\n0.570973 0.000000 0.000000 Tb\n0.000000 0.570973 0.000000 Tb\n0.429027 0.429027 0.000000 Tb\n0.244098 0.000000 0.500000 Mg\n0.000000 0.244098 0.500000 Mg\n0.755902 0.755902 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.666667 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
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{
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"structure_string": "Ca6 Ga6 N10\n1.0\n5.910032 0.021148 -0.068379\n-0.645162 6.853028 0.020950\n-2.161044 -2.783619 7.708311\nCa Ga N\n6 6 10\ndirect\n0.818339 0.411698 0.607312 Ca\n0.181661 0.588302 0.392688 Ca\n0.659184 0.865303 0.878453 Ca\n0.340816 0.134697 0.121547 Ca\n0.655271 0.637446 0.196932 Ca\n0.344729 0.362554 0.803068 Ca\n0.905921 0.311383 0.968863 Ga\n0.094079 0.688617 0.031137 Ga\n0.712007 0.944061 0.563128 Ga\n0.287993 0.055939 0.436872 Ga\n0.134991 0.867180 0.715854 Ga\n0.865009 0.132820 0.284146 Ga\n0.970109 0.105250 0.779166 N\n0.029892 0.894750 0.220834 N\n0.849550 0.694839 0.509246 N\n0.150450 0.305161 0.490754 N\n0.756477 0.529552 0.889845 N\n0.243523 0.470448 0.110155 N\n0.395952 0.931611 0.617627 N\n0.604048 0.068389 0.382373 N\n0.284543 0.771412 0.902999 N\n0.715457 0.228588 0.097001 N\n",
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{
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"chemical_system": "Ca-Nb-O",
"density": 5.376292670389988,
"density_atomic": 0.07798763838276952,
"volume": 500.07925369639867,
"volume_molar": 7.721917069014009,
"formula_full": "Ca3 Nb12 O24",
"formula_reduced": "CaNb4O8",
"formula_anonymous": "AB4C8",
"energy": -361.69687148,
"energy_per_atom": -9.274278755897436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.20887148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2257793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.460000Z",
"spacegroup": 8
},
{
"id": "mp-22633",
"created_at": "2022-09-04T14:43:34.788359Z",
"structure_string": "Pb12 O16\n1.0\n9.039454 0.000000 0.000000\n0.000000 9.039454 0.000000\n0.000000 0.000000 6.776666\nPb O\n12 16\ndirect\n0.500000 0.000000 0.250000 Pb\n0.000000 0.500000 0.750000 Pb\n0.500000 0.000000 0.750000 Pb\n0.000000 0.500000 0.250000 Pb\n0.144926 0.167490 0.000000 Pb\n0.167490 0.855074 0.500000 Pb\n0.832510 0.144926 0.500000 Pb\n0.855074 0.832510 0.000000 Pb\n0.355074 0.667490 0.000000 Pb\n0.644926 0.332510 0.000000 Pb\n0.667490 0.644926 0.500000 Pb\n0.332510 0.355074 0.500000 Pb\n0.670617 0.170617 0.250000 O\n0.170617 0.329383 0.750000 O\n0.829383 0.670617 0.750000 O\n0.329383 0.829383 0.250000 O\n0.329383 0.829383 0.750000 O\n0.829383 0.670617 0.250000 O\n0.170617 0.329383 0.250000 O\n0.670617 0.170617 0.750000 O\n0.405209 0.133386 0.000000 O\n0.133386 0.594791 0.500000 O\n0.866614 0.405209 0.500000 O\n0.594791 0.866614 0.000000 O\n0.094791 0.633386 0.000000 O\n0.905209 0.366614 0.000000 O\n0.633386 0.905209 0.500000 O\n0.366614 0.094791 0.500000 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 8.223901463695467,
"density_atomic": 0.050565877942836096,
"volume": 553.7330931276135,
"volume_molar": 11.909495108159563,
"formula_full": "Pb12 O16",
"formula_reduced": "Pb3O4",
"formula_anonymous": "A3B4",
"energy": -164.23461324,
"energy_per_atom": -5.865521901428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.24261324,
"band_gap": 1.2818999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001907,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.108000Z",
"spacegroup": 135
}
]
}