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{
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{
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{
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"structure_string": "Li4 Ti3 V3 Sb2 O16\n1.0\n2.967574 5.150922 0.000000\n-2.967574 5.150922 0.000000\n0.000000 0.044698 10.492166\nLi Ti V Sb O\n4 3 3 2 16\ndirect\n0.669651 0.669651 0.901543 Li\n0.996118 0.996118 0.988927 Li\n0.002606 0.002606 0.498051 Li\n0.334926 0.334926 0.388654 Li\n0.339849 0.830383 0.216850 Ti\n0.830383 0.339849 0.216850 Ti\n0.173375 0.173375 0.726948 Ti\n0.826004 0.826004 0.212803 V\n0.185028 0.645699 0.719625 V\n0.645699 0.185028 0.719625 V\n0.672421 0.672421 0.516162 Sb\n0.333493 0.333493 0.004362 Sb\n0.319756 0.839955 0.610410 O\n0.509920 0.509920 0.312309 O\n0.659861 0.659861 0.106289 O\n0.001803 0.001803 0.311605 O\n0.000634 0.000634 0.808788 O\n0.839955 0.319756 0.610410 O\n0.506715 0.982421 0.311376 O\n0.982421 0.506715 0.311376 O\n0.152665 0.152665 0.101293 O\n0.846322 0.846322 0.615558 O\n0.026788 0.485579 0.827986 O\n0.485579 0.026788 0.827986 O\n0.329412 0.329412 0.608129 O\n0.148207 0.693444 0.103947 O\n0.490420 0.490420 0.826023 O\n0.693444 0.148207 0.103947 O\n",
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{
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"created_at": "2022-09-04T14:40:13.069442Z",
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{
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"structure_string": "Ba4 Ca2 Cu2 Ag4 F28\n1.0\n2.789597 7.101908 0.000000\n-2.789597 7.101908 0.000000\n0.000000 0.338936 15.368335\nBa Ca Cu Ag F\n4 2 2 4 28\ndirect\n0.732937 0.884273 0.624978 Ba\n0.884273 0.732937 0.124978 Ba\n0.269385 0.112125 0.374842 Ba\n0.112125 0.269385 0.874842 Ba\n0.414778 0.582104 0.750746 Ca\n0.582104 0.414778 0.250746 Ca\n0.500129 0.504239 0.000304 Cu\n0.504239 0.500129 0.500304 Cu\n0.849162 0.908179 0.875612 Ag\n0.147326 0.090841 0.124662 Ag\n0.908179 0.849162 0.375612 Ag\n0.090841 0.147326 0.624662 Ag\n0.934909 0.100938 0.341125 F\n0.588745 0.131593 0.460744 F\n0.412705 0.865191 0.539683 F\n0.162379 0.359745 0.595015 F\n0.521974 0.386796 0.613067 F\n0.612598 0.480238 0.886633 F\n0.131593 0.588745 0.960744 F\n0.896686 0.065835 0.159070 F\n0.043363 0.625399 0.771224 F\n0.842594 0.634966 0.406306 F\n0.561616 0.189601 0.781312 F\n0.634966 0.842594 0.906306 F\n0.189601 0.561616 0.281312 F\n0.432242 0.809738 0.220038 F\n0.386796 0.521973 0.113067 F\n0.953459 0.373369 0.226619 F\n0.303113 0.858573 0.008020 F\n0.065835 0.896686 0.659070 F\n0.689607 0.154930 0.988805 F\n0.858573 0.303113 0.508020 F\n0.865191 0.412705 0.039683 F\n0.809738 0.432242 0.720038 F\n0.625399 0.043363 0.271224 F\n0.154930 0.689607 0.488805 F\n0.480238 0.612598 0.386633 F\n0.100938 0.934909 0.841125 F\n0.373369 0.953459 0.726619 F\n0.359745 0.162379 0.095015 F\n",
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"structure_string": "Mg4 Sb8 O16\n1.0\n8.591549 0.000000 0.000000\n0.000000 8.591549 0.000000\n0.000000 0.000000 6.075010\nMg Sb O\n4 8 16\ndirect\n0.500000 0.000000 0.250000 Mg\n0.000000 0.500000 0.750000 Mg\n0.500000 0.000000 0.750000 Mg\n0.000000 0.500000 0.250000 Mg\n0.333527 0.324690 0.000000 Sb\n0.324690 0.666473 0.500000 Sb\n0.675310 0.333527 0.500000 Sb\n0.166473 0.824690 0.000000 Sb\n0.833527 0.175310 0.000000 Sb\n0.666473 0.675310 0.000000 Sb\n0.824690 0.833527 0.500000 Sb\n0.175310 0.166473 0.500000 Sb\n0.365051 0.098839 0.000000 O\n0.098839 0.634949 0.500000 O\n0.901161 0.365051 0.500000 O\n0.134949 0.598839 0.000000 O\n0.865051 0.401161 0.000000 O\n0.634949 0.901161 0.000000 O\n0.598839 0.865051 0.500000 O\n0.401161 0.134949 0.500000 O\n0.676570 0.176570 0.250000 O\n0.176570 0.323430 0.750000 O\n0.823430 0.676570 0.750000 O\n0.323430 0.823430 0.250000 O\n0.323430 0.823430 0.750000 O\n0.823430 0.676570 0.250000 O\n0.176570 0.323430 0.250000 O\n0.676570 0.176570 0.750000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 4.915017979747761,
"density_atomic": 0.06244074721113157,
"volume": 448.42512703000335,
"volume_molar": 9.644568697484146,
"formula_full": "Mg4 Sb8 O16",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -179.37492458999998,
"energy_per_atom": -6.406247306785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.38292459,
"band_gap": 2.5511,
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"is_magnetic": false,
"total_magnetization": 0.0012132,
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"updated_at": "2021-11-28T01:34:48.256000Z",
"spacegroup": 135
},
{
"id": "mp-22961",
"created_at": "2022-09-04T14:40:07.106410Z",
"structure_string": "Li4 Zn2 Cl8\n1.0\n0.000000 5.214697 5.214697\n5.214697 0.000000 5.214697\n5.214697 5.214697 0.000000\nLi Zn Cl\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.125000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.365412 0.878196 0.878196 Cl\n0.371804 0.371804 0.371804 Cl\n0.878196 0.878196 0.878196 Cl\n0.884588 0.371804 0.371804 Cl\n0.371804 0.884588 0.371804 Cl\n0.371804 0.371804 0.884588 Cl\n0.878196 0.365412 0.878196 Cl\n0.878196 0.878196 0.365412 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Zn",
"Cl"
],
"chemical_system": "Cl-Li-Zn",
"density": 2.589145735510303,
"density_atomic": 0.04936405227857413,
"volume": 283.60718688559797,
"volume_molar": 12.199445714090695,
"formula_full": "Li4 Zn2 Cl8",
"formula_reduced": "Li2ZnCl4",
"formula_anonymous": "AB2C4",
"energy": -51.14035662,
"energy_per_atom": -3.6528826157142857,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.22835662,
"band_gap": 4.1422,
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"is_magnetic": false,
"total_magnetization": 0.0002225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.984000Z",
"spacegroup": 227
},
{
"id": "mp-1205545",
"created_at": "2022-09-04T14:40:07.109569Z",
"structure_string": "Ho2 Re4 Si2 C2\n1.0\n1.968290 -5.457133 0.000000\n1.968290 5.457133 0.000000\n0.000000 0.000000 7.302062\nHo Re Si C\n2 4 2 2\ndirect\n0.543380 0.456620 0.250000 Ho\n0.456620 0.543380 0.750000 Ho\n0.826158 0.173842 0.060786 Re\n0.173842 0.826158 0.939214 Re\n0.173842 0.826158 0.560786 Re\n0.826158 0.173842 0.439214 Re\n0.265352 0.734648 0.250000 Si\n0.734648 0.265352 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Re",
"Si",
"C"
],
"chemical_system": "C-Ho-Re-Si",
"density": 12.225234903617075,
"density_atomic": 0.06374863114826898,
"volume": 156.86611335609106,
"volume_molar": 9.446698151044965,
"formula_full": "Ho2 Re4 Si2 C2",
"formula_reduced": "HoRe2SiC",
"formula_anonymous": "ABCD2",
"energy": -92.8481324,
"energy_per_atom": -9.28481324,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.000172,
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"updated_at": "2021-11-28T01:34:48.472000Z",
"spacegroup": 63
}
]
}