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{
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{
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"created_at": "2022-09-04T14:40:23.924267Z",
"structure_string": "W4 Se4 S4\n1.0\n1.627073 -2.818172 0.000000\n1.627073 2.818172 0.000000\n0.000000 0.000000 36.902330\nW Se S\n4 4 4\ndirect\n0.333333 0.666667 0.718183 W\n0.333333 0.666667 0.093962 W\n0.666667 0.333333 0.906038 W\n0.666667 0.333333 0.281817 W\n0.333333 0.666667 0.952275 Se\n0.666667 0.333333 0.047725 Se\n0.666667 0.333333 0.140190 Se\n0.333333 0.666667 0.859810 Se\n0.333333 0.666667 0.323793 S\n0.666667 0.333333 0.676207 S\n0.666667 0.333333 0.760167 S\n0.333333 0.666667 0.239833 S\n",
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{
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{
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"structure_string": "Ba1 Sr1 Fe4 O8\n1.0\n2.997703 -5.192174 0.000000\n2.997703 5.192174 0.000000\n0.000000 0.000000 10.037515\nBa Sr Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.688029 Fe\n0.666667 0.333333 0.311971 Fe\n0.333333 0.666667 0.812098 Fe\n0.333333 0.666667 0.187902 Fe\n0.500152 0.499848 0.249365 O\n0.500152 0.000305 0.249365 O\n0.999695 0.499848 0.750635 O\n0.500152 0.000305 0.750635 O\n0.666667 0.333333 0.500000 O\n0.999695 0.499848 0.249365 O\n0.500152 0.499848 0.750635 O\n0.333333 0.666667 0.000000 O\n",
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{
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"structure_string": "Mg1 H6 N2 Cl2\n1.0\n0.000000 0.116135 -3.746900\n-4.381961 -4.234924 0.123505\n-4.381961 4.234924 -0.123505\nMg H N Cl\n1 6 2 2\ndirect\n0.000000 0.001257 0.001257 Mg\n0.798326 0.796640 0.393232 H\n0.201674 0.393232 0.796640 H\n0.201285 0.723706 0.334386 H\n0.135011 0.219955 0.599107 H\n0.798715 0.334386 0.723706 H\n0.864989 0.599107 0.219955 H\n0.037522 0.265582 0.750058 N\n0.962478 0.750058 0.265582 N\n0.500000 0.800688 0.800688 Cl\n0.500000 0.205389 0.205389 Cl\n",
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"nelements": 4,
"elements": [
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"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-Mg-N",
"density": 1.5450061686450511,
"density_atomic": 0.07917156013358,
"volume": 138.9387803074811,
"volume_molar": 7.606444473039702,
"formula_full": "Mg1 H6 N2 Cl2",
"formula_reduced": "MgH6(NCl)2",
"formula_anonymous": "AB2C2D6",
"energy": -53.37165902000001,
"energy_per_atom": -4.8519690018181825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.42165902,
"band_gap": 4.5745000000000005,
"is_gap_direct": true,
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"total_magnetization": 0.0005393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.589000Z",
"spacegroup": 5
},
{
"id": "mp-29251",
"created_at": "2022-09-04T14:40:34.190547Z",
"structure_string": "Te12 Br4 O22\n1.0\n3.499253 -6.026304 0.000000\n3.499253 6.026304 0.000000\n0.000000 0.000000 15.938436\nTe Br O\n12 4 22\ndirect\n0.068777 0.068777 0.857812 Te\n0.931223 0.931223 0.357812 Te\n0.068777 0.068777 0.642188 Te\n0.931223 0.931223 0.142188 Te\n0.216142 0.524896 0.084731 Te\n0.783858 0.475104 0.584731 Te\n0.524896 0.216142 0.415269 Te\n0.475104 0.783858 0.915269 Te\n0.783858 0.475104 0.915269 Te\n0.216142 0.524896 0.415269 Te\n0.475104 0.783858 0.584731 Te\n0.524896 0.216142 0.084731 Te\n0.138380 0.472183 0.750000 Br\n0.861620 0.527817 0.250000 Br\n0.472183 0.138380 0.750000 Br\n0.527817 0.861620 0.250000 Br\n0.927296 0.927296 0.750000 O\n0.072704 0.072704 0.250000 O\n0.962242 0.201811 0.096271 O\n0.037758 0.798189 0.596271 O\n0.201811 0.962242 0.403729 O\n0.798189 0.037758 0.903729 O\n0.037758 0.798189 0.903729 O\n0.962242 0.201811 0.403729 O\n0.798189 0.037758 0.596271 O\n0.201811 0.962242 0.096271 O\n0.814924 0.515826 0.035390 O\n0.185076 0.484174 0.535390 O\n0.515826 0.814924 0.464610 O\n0.484174 0.185076 0.964610 O\n0.185076 0.484174 0.964610 O\n0.814924 0.515826 0.464610 O\n0.425249 0.425249 0.113372 O\n0.574751 0.574751 0.613372 O\n0.425249 0.425249 0.386628 O\n0.574751 0.574751 0.886628 O\n0.515826 0.814924 0.035390 O\n0.484174 0.185076 0.535390 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-O-Te",
"density": 5.441550187763545,
"density_atomic": 0.05653032969616525,
"volume": 672.2055258520409,
"volume_molar": 10.652937621923185,
"formula_full": "Te12 Br4 O22",
"formula_reduced": "Te6Br2O11",
"formula_anonymous": "A2B6C11",
"energy": -206.17933827,
"energy_per_atom": -5.4257720597368415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.92933827,
"band_gap": 2.5558,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0047347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.255000Z",
"spacegroup": 63
},
{
"id": "mp-1048821",
"created_at": "2022-09-04T14:40:59.401428Z",
"structure_string": "Al4 Fe12 O24\n1.0\n2.975543 -5.153791 0.000000\n2.975543 5.153791 0.000000\n0.000000 0.000000 14.625630\nAl Fe O\n4 12 24\ndirect\n0.333333 0.666667 0.453323 Al\n0.000000 0.000000 0.129638 Al\n0.000000 0.000000 0.870362 Al\n0.666667 0.333333 0.546677 Al\n0.500000 0.500000 0.000000 Fe\n0.169530 0.830470 0.668525 Fe\n0.830470 0.169530 0.331475 Fe\n0.500000 0.000000 0.000000 Fe\n0.169530 0.339061 0.668525 Fe\n0.830470 0.660939 0.331475 Fe\n0.333333 0.666667 0.827468 Fe\n0.000000 0.000000 0.500000 Fe\n0.666667 0.333333 0.172532 Fe\n0.000000 0.500000 0.000000 Fe\n0.660939 0.830470 0.668525 Fe\n0.339061 0.169530 0.331475 Fe\n0.666667 0.333333 0.940035 O\n0.333333 0.666667 0.577343 O\n0.000000 0.000000 0.255634 O\n0.664665 0.832332 0.913368 O\n0.323724 0.161862 0.582283 O\n0.966714 0.483357 0.259716 O\n0.167668 0.832332 0.913368 O\n0.838138 0.161862 0.582283 O\n0.516643 0.483357 0.259716 O\n0.167668 0.335335 0.913368 O\n0.838138 0.676276 0.582283 O\n0.516643 0.033286 0.259716 O\n0.033286 0.516643 0.740284 O\n0.676276 0.838138 0.417717 O\n0.335335 0.167668 0.086632 O\n0.000000 0.000000 0.744366 O\n0.666667 0.333333 0.422657 O\n0.333333 0.666667 0.059965 O\n0.483357 0.516643 0.740284 O\n0.161862 0.838138 0.417717 O\n0.832332 0.167668 0.086632 O\n0.483357 0.966714 0.740284 O\n0.161862 0.323724 0.417717 O\n0.832332 0.664665 0.086632 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.301668671898146,
"density_atomic": 0.08917074185695217,
"volume": 448.57762946693947,
"volume_molar": 6.753494066092584,
"formula_full": "Al4 Fe12 O24",
"formula_reduced": "Al(FeO2)3",
"formula_anonymous": "AB3C6",
"energy": -315.87333506,
"energy_per_atom": -7.8968333765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -272.31333506,
"band_gap": 1.1286,
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"total_magnetization": 60.0011095,
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"updated_at": "2021-11-28T01:35:12.891000Z",
"spacegroup": 164
}
]
}