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{
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{
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{
"id": "mp-1110880",
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"structure_string": "K3 Sb1 Cl6\n1.0\n0.000000 5.631274 5.631274\n5.631274 0.000000 5.631274\n5.631274 5.631274 0.000000\nK Sb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.764414 0.235586 0.235586 Cl\n0.235586 0.235586 0.764414 Cl\n0.235586 0.764414 0.764414 Cl\n0.235586 0.764414 0.235586 Cl\n0.764414 0.235586 0.764414 Cl\n0.764414 0.764414 0.235586 Cl\n",
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{
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"structure_string": "Sm2 Be26\n1.0\n0.000000 5.124834 5.124834\n5.124834 0.000000 5.124834\n5.124834 5.124834 0.000000\nSm Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.289457 0.063413 0.936587 Be\n0.710543 0.936587 0.063413 Be\n0.063413 0.289457 0.710543 Be\n0.936587 0.710543 0.289457 Be\n0.936587 0.289457 0.063413 Be\n0.210543 0.436587 0.789457 Be\n0.063413 0.710543 0.936587 Be\n0.789457 0.563413 0.210543 Be\n0.710543 0.063413 0.289457 Be\n0.436587 0.210543 0.563413 Be\n0.289457 0.936587 0.710543 Be\n0.563413 0.789457 0.436587 Be\n0.063413 0.936587 0.289457 Be\n0.563413 0.210543 0.789457 Be\n0.936587 0.063413 0.710543 Be\n0.436587 0.789457 0.210543 Be\n0.710543 0.289457 0.936587 Be\n0.210543 0.563413 0.436587 Be\n0.289457 0.710543 0.063413 Be\n0.789457 0.436587 0.563413 Be\n0.789457 0.210543 0.436587 Be\n0.210543 0.789457 0.563413 Be\n0.563413 0.436587 0.210543 Be\n0.436587 0.563413 0.789457 Be\n",
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{
"id": "mp-1103130",
"created_at": "2022-09-04T14:46:20.294129Z",
"structure_string": "Sr1 Al9 Ni2\n1.0\n3.982044 -6.897102 0.000000\n3.982044 6.897102 0.000000\n0.000000 0.000000 3.955095\nSr Al Ni\n1 9 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.787175 0.212825 0.500000 Al\n0.787175 0.574351 0.500000 Al\n0.425649 0.212825 0.500000 Al\n0.212825 0.787175 0.500000 Al\n0.574351 0.787175 0.500000 Al\n0.212825 0.425649 0.500000 Al\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:46:20.298821Z",
"structure_string": "Cs2 Ag6 Te4\n1.0\n2.345463 8.913948 0.000000\n-2.345463 8.913948 0.000000\n0.000000 3.605398 8.942004\nCs Ag Te\n2 6 4\ndirect\n0.863194 0.863194 0.048976 Cs\n0.136806 0.136806 0.951024 Cs\n0.588910 0.588910 0.375942 Ag\n0.411090 0.411090 0.624058 Ag\n0.938482 0.938482 0.409856 Ag\n0.061518 0.061518 0.590144 Ag\n0.688249 0.688249 0.555862 Ag\n0.311751 0.311751 0.444138 Ag\n0.803401 0.803401 0.686714 Te\n0.196599 0.196599 0.313286 Te\n0.479183 0.479183 0.233139 Te\n0.520817 0.520817 0.766861 Te\n",
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{
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"structure_string": "Li2 La2 C4 O12\n1.0\n3.481953 3.954325 3.772097\n3.481953 -3.954325 3.772097\n7.011065 0.000000 -0.910987\nLi La C O\n2 2 4 12\ndirect\n0.749717 0.250283 0.250000 Li\n0.250283 0.749717 0.750000 Li\n0.803561 0.196439 0.750000 La\n0.196439 0.803561 0.250000 La\n0.323996 0.210375 0.628620 C\n0.789625 0.676004 0.871380 C\n0.676004 0.789625 0.371380 C\n0.210375 0.323996 0.128620 C\n0.545005 0.208944 0.561989 O\n0.791056 0.454995 0.938011 O\n0.454995 0.791056 0.438011 O\n0.208944 0.545005 0.061989 O\n0.203139 0.035854 0.804316 O\n0.964146 0.796861 0.695684 O\n0.796861 0.964146 0.195684 O\n0.035854 0.203139 0.304316 O\n0.789271 0.617755 0.479574 O\n0.382245 0.210729 0.020426 O\n0.210729 0.382245 0.520426 O\n0.617755 0.789271 0.979574 O\n",
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{
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"structure_string": "Ba1 Al1 Cu1 Ag1 O5\n1.0\n3.895576 0.048505 0.527278\n0.037387 4.523764 0.062916\n1.266752 0.209826 7.206732\nBa Al Cu Ag O\n1 1 1 1 5\ndirect\n0.980986 0.011453 0.991574 Ba\n0.971904 0.130529 0.460760 Al\n0.395649 0.513425 0.262611 Cu\n0.559482 0.530209 0.701053 Ag\n0.191686 0.440006 0.533453 O\n0.647552 0.015954 0.678443 O\n0.864025 0.388178 0.282800 O\n0.308356 0.945878 0.283191 O\n0.580357 0.524365 0.994032 O\n",
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{
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{
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{
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"chemical_system": "Al-Mo-O-Tl",
"density": 4.340171856188125,
"density_atomic": 0.05689817288882498,
"volume": 210.903081605927,
"volume_molar": 10.584067034572161,
"formula_full": "Al1 Tl1 Mo2 O8",
"formula_reduced": "AlTl(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -93.83053892,
"energy_per_atom": -7.8192115766666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.93053892,
"band_gap": 3.8702,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.730000Z",
"spacegroup": 164
}
]
}