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{
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{
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"structure_string": "Ba4 Sr4 Nd4 Mn4 O24\n1.0\n8.466777 0.000000 0.000000\n0.000000 8.449868 0.000000\n0.000000 0.000000 8.463379\nBa Sr Nd Mn O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.252420 0.250112 0.251364 Nd\n0.747580 0.749888 0.251364 Nd\n0.747580 0.250112 0.748636 Nd\n0.252420 0.749888 0.748636 Nd\n0.748114 0.749964 0.749628 Mn\n0.251886 0.250036 0.749628 Mn\n0.251886 0.749964 0.250372 Mn\n0.748114 0.250036 0.250372 Mn\n0.977227 0.232093 0.269484 O\n0.022773 0.767907 0.269484 O\n0.022773 0.232093 0.730516 O\n0.977227 0.767907 0.730516 O\n0.276660 0.977816 0.225089 O\n0.276660 0.022184 0.774911 O\n0.723341 0.022184 0.225089 O\n0.723341 0.977816 0.774911 O\n0.232891 0.270027 0.976985 O\n0.767109 0.270027 0.023015 O\n0.232891 0.729973 0.023015 O\n0.767109 0.729973 0.976985 O\n0.522335 0.277100 0.221558 O\n0.477665 0.722900 0.221558 O\n0.477665 0.277100 0.778442 O\n0.522335 0.722900 0.778442 O\n0.225513 0.522011 0.277943 O\n0.225513 0.477989 0.722057 O\n0.774487 0.477989 0.277943 O\n0.774487 0.522011 0.722057 O\n0.279438 0.223154 0.522406 O\n0.720562 0.223154 0.477594 O\n0.279438 0.776846 0.477594 O\n0.720562 0.776846 0.522406 O\n",
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{
"id": "mp-1443685",
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"structure_string": "Ca1 Ti4 O8\n1.0\n1.512025 7.210854 0.000000\n-1.512025 7.210854 0.000000\n0.000000 6.509525 7.263077\nCa Ti O\n1 4 8\ndirect\n0.622095 0.622095 0.855252 Ca\n0.368847 0.368847 0.438353 Ti\n0.859460 0.859460 0.790361 Ti\n0.166445 0.166445 0.158264 Ti\n0.656576 0.656576 0.496389 Ti\n0.146333 0.146333 0.373375 O\n0.544940 0.544940 0.235169 O\n0.473383 0.473383 0.709733 O\n0.853562 0.853562 0.591892 O\n0.836768 0.836768 0.337418 O\n0.218831 0.218831 0.902564 O\n0.165809 0.165809 0.639155 O\n0.790380 0.790380 0.041430 O\n",
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{
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"structure_string": "Al1 Ni2 As1\n1.0\n1.820013 -3.152354 0.000000\n1.820013 3.152354 0.000000\n0.000000 0.000000 4.896859\nAl Ni As\n1 2 1\ndirect\n0.333333 0.666667 0.500000 Al\n0.666667 0.333333 0.753597 Ni\n0.666667 0.333333 0.246403 Ni\n0.000000 0.000000 0.000000 As\n",
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{
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"structure_string": "Mg4 Si8\n1.0\n1.901360 5.307211 0.000000\n-1.901360 5.307211 0.000000\n0.000000 3.298055 10.637664\nMg Si\n4 8\ndirect\n0.212269 0.212269 0.293827 Mg\n0.500000 0.500000 0.500000 Mg\n0.787731 0.787731 0.706173 Mg\n0.500000 0.500000 0.000000 Mg\n0.184459 0.184459 0.547497 Si\n0.554732 0.554732 0.231150 Si\n0.766665 0.766665 0.068372 Si\n0.084830 0.084830 0.782273 Si\n0.915170 0.915170 0.217727 Si\n0.815541 0.815541 0.452503 Si\n0.445268 0.445268 0.768850 Si\n0.233335 0.233335 0.931628 Si\n",
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{
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{
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{
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"structure_string": "Ba1 Mn2 O5\n1.0\n0.000000 4.147138 0.000000\n0.000000 0.000000 3.850145\n6.120105 -2.073569 0.000000\nBa Mn O\n1 2 5\ndirect\n0.991390 0.000000 0.000000 Ba\n0.656176 0.500000 0.328545 Mn\n0.327631 0.500000 0.671455 Mn\n0.491390 0.500000 0.000000 O\n0.814943 0.500000 0.642036 O\n0.172907 0.500000 0.357964 O\n0.638121 0.000000 0.290680 O\n0.347441 0.000000 0.709320 O\n",
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{
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{
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{
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"density_atomic": 0.03482352628549963,
"volume": 57.43243758840102,
"volume_molar": 17.293311167363296,
"formula_full": "Gd1 Tl1",
"formula_reduced": "GdTl",
"formula_anonymous": "AB",
"energy": -17.19961091,
"energy_per_atom": -8.599805455,
"energy_above_hull": null,
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"energy_uncorrected": -17.19961091,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:15.215000Z",
"spacegroup": 221
},
{
"id": "mp-1113490",
"created_at": "2022-09-04T14:43:24.656728Z",
"structure_string": "Cs2 Cu1 Au1 Cl6\n1.0\n0.000000 5.090872 5.090872\n5.090872 0.000000 5.090872\n5.090872 5.090872 0.000000\nCs Cu Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.742826 0.257174 0.257174 Cl\n0.257174 0.257174 0.742826 Cl\n0.257174 0.742826 0.742826 Cl\n0.257174 0.742826 0.257174 Cl\n0.742826 0.257174 0.742826 Cl\n0.742826 0.742826 0.257174 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Cu",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Cs-Cu",
"density": 4.650625612889916,
"density_atomic": 0.03789600868602684,
"volume": 263.88003240265346,
"volume_molar": 15.891226988821401,
"formula_full": "Cs2 Cu1 Au1 Cl6",
"formula_reduced": "Cs2CuAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -34.19078693,
"energy_per_atom": -3.4190786930000003,
"energy_above_hull": null,
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"energy_uncorrected": -30.50678693,
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"total_magnetization": 0.000112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.917000Z",
"spacegroup": 225
}
]
}