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{
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{
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"structure_string": "Ca3 C3 O9\n1.0\n2.505038 4.374337 0.000000\n-2.505038 4.374337 0.000000\n0.000000 0.113520 8.743841\nCa C O\n3 3 9\ndirect\n0.346799 0.323097 0.334487 Ca\n0.016797 0.983203 0.000000 Ca\n0.676903 0.653201 0.665513 Ca\n0.689362 0.650621 0.169164 C\n0.349379 0.310638 0.830836 C\n0.008698 0.991302 0.500000 C\n0.609142 0.051318 0.834051 O\n0.092197 0.309849 0.826331 O\n0.347706 0.569202 0.832542 O\n0.430798 0.652294 0.167458 O\n0.009424 0.733259 0.499902 O\n0.266741 0.990576 0.500098 O\n0.690151 0.907803 0.173669 O\n0.948682 0.390858 0.165949 O\n0.749220 0.250780 0.500000 O\n",
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{
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"structure_string": "K1 Tc1 O3\n1.0\n3.933614 0.000000 0.000000\n0.000000 3.933614 0.000000\n0.000000 0.000000 3.933614\nK Tc O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Tc\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:46:52.511915Z",
"structure_string": "Nb4 Br12 O4\n1.0\n0.000000 -0.016191 3.977456\n12.108050 0.000000 0.000000\n0.000000 12.112004 -0.047405\nNb Br O\n4 12 4\ndirect\n0.444473 0.376532 0.623507 Nb\n0.944473 0.123468 0.123507 Nb\n0.555527 0.623468 0.376493 Nb\n0.055527 0.876532 0.876493 Nb\n0.501956 0.397711 0.825073 Br\n0.498044 0.602289 0.174927 Br\n0.001956 0.102289 0.325073 Br\n0.998044 0.897711 0.674927 Br\n0.500289 0.825031 0.397669 Br\n0.499711 0.174969 0.602331 Br\n0.999711 0.325031 0.102331 Br\n0.000289 0.674969 0.897669 Br\n0.501548 0.600447 0.600473 Br\n0.498452 0.399553 0.399527 Br\n0.001548 0.899553 0.100473 Br\n0.998452 0.100447 0.899527 Br\n0.990268 0.383627 0.616208 O\n0.009732 0.616373 0.383792 O\n0.490268 0.116373 0.116208 O\n0.509732 0.883627 0.883792 O\n",
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{
"id": "mp-22334",
"created_at": "2022-09-04T14:46:56.044502Z",
"structure_string": "Fe4 Ge4 O12\n1.0\n4.635826 4.965162 0.000000\n-4.635826 4.965162 0.000000\n0.000000 1.096932 5.167185\nFe Ge O\n4 4 12\ndirect\n0.907672 0.092328 0.250000 Fe\n0.092328 0.907672 0.750000 Fe\n0.270690 0.729310 0.250000 Fe\n0.729310 0.270690 0.750000 Fe\n0.792057 0.607876 0.216562 Ge\n0.392124 0.207943 0.283438 Ge\n0.207943 0.392124 0.783438 Ge\n0.607876 0.792057 0.716562 Ge\n0.971207 0.791486 0.140834 O\n0.208514 0.028793 0.359166 O\n0.028793 0.208514 0.859166 O\n0.791486 0.971207 0.640834 O\n0.856782 0.376805 0.380822 O\n0.623195 0.143218 0.119178 O\n0.143218 0.623195 0.619178 O\n0.376805 0.856782 0.880822 O\n0.707126 0.575950 0.915487 O\n0.424050 0.292874 0.584513 O\n0.292874 0.424050 0.084513 O\n0.575950 0.707126 0.415487 O\n",
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{
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"id": "mp-861324",
"created_at": "2022-09-04T14:46:52.412752Z",
"structure_string": "Ga8 Fe8 O24\n1.0\n5.164322 0.000000 0.000000\n0.013138 8.853175 0.000000\n0.015425 0.014961 9.527973\nGa Fe O\n8 8 24\ndirect\n0.203034 0.323443 0.034106 Ga\n0.001039 0.824978 0.153475 Ga\n0.693843 0.185578 0.161043 Ga\n0.694006 0.684901 0.338419 Ga\n0.001054 0.323659 0.346508 Ga\n0.500809 0.674723 0.651815 Ga\n0.193731 0.313113 0.660621 Ga\n0.499708 0.176408 0.847067 Ga\n0.417115 0.812167 0.151693 Fe\n0.416751 0.309606 0.346546 Fe\n0.202952 0.823961 0.468868 Fe\n0.702206 0.175330 0.531044 Fe\n0.917836 0.690379 0.651351 Fe\n0.192609 0.812382 0.839608 Fe\n0.917120 0.190997 0.848459 Fe\n0.701526 0.674984 0.969455 Fe\n0.296993 0.648118 0.001704 O\n0.567696 0.985931 0.010677 O\n0.803164 0.846303 0.160576 O\n0.326983 0.153577 0.169140 O\n0.061390 0.485880 0.168590 O\n0.577637 0.525308 0.176540 O\n0.576069 0.024632 0.321052 O\n0.060305 0.985235 0.331624 O\n0.328712 0.653423 0.329411 O\n0.803488 0.345727 0.339180 O\n0.568626 0.485375 0.487685 O\n0.298908 0.154443 0.502299 O\n0.797121 0.843675 0.497841 O\n0.068558 0.513386 0.511005 O\n0.303601 0.652287 0.658730 O\n0.827959 0.346951 0.669963 O\n0.559866 0.014190 0.669313 O\n0.074473 0.979301 0.674293 O\n0.075867 0.474452 0.822186 O\n0.560078 0.514999 0.830267 O\n0.830070 0.845500 0.831587 O\n0.302302 0.156778 0.841649 O\n0.069115 0.023643 0.992389 O\n0.797281 0.344279 0.002223 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"O"
],
"chemical_system": "Fe-Ga-O",
"density": 5.292871616330619,
"density_atomic": 0.09182207684781606,
"volume": 435.6250846546974,
"volume_molar": 6.558488945943759,
"formula_full": "Ga8 Fe8 O24",
"formula_reduced": "GaFeO3",
"formula_anonymous": "ABC3",
"energy": -103.01936392,
"energy_per_atom": -2.575484098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.48336392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0073042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.066000Z",
"spacegroup": 1
}
]
}