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{
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{
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{
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{
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"structure_string": "Fe14 S16\n1.0\n3.338935 5.617196 0.000000\n-3.338935 5.617196 0.000000\n0.000000 4.992948 10.392091\nFe S\n14 16\ndirect\n0.217723 0.603586 0.970012 Fe\n0.396414 0.782277 0.529988 Fe\n0.782277 0.396414 0.029988 Fe\n0.603586 0.217723 0.470012 Fe\n0.171881 0.380250 0.229614 Fe\n0.619750 0.828119 0.270386 Fe\n0.828119 0.619750 0.770386 Fe\n0.380250 0.171881 0.729614 Fe\n0.001659 0.209605 0.500834 Fe\n0.790395 0.998341 0.999166 Fe\n0.998341 0.790395 0.499166 Fe\n0.209605 0.001659 0.000834 Fe\n0.197870 0.802130 0.250000 Fe\n0.802130 0.197870 0.750000 Fe\n0.126715 0.403937 0.882384 S\n0.596063 0.873285 0.617616 S\n0.873285 0.596063 0.117616 S\n0.403937 0.126715 0.382384 S\n0.391588 0.585576 0.109956 S\n0.414424 0.608412 0.390044 S\n0.608412 0.414424 0.890044 S\n0.585576 0.391588 0.609956 S\n0.864267 0.051166 0.153763 S\n0.948834 0.135733 0.346237 S\n0.135733 0.948834 0.846237 S\n0.051166 0.864267 0.653763 S\n0.077745 0.376389 0.629333 S\n0.623611 0.922255 0.870667 S\n0.922255 0.623611 0.370667 S\n0.376389 0.077745 0.129333 S\n",
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{
"id": "mp-1211938",
"created_at": "2022-09-04T14:46:26.060207Z",
"structure_string": "La3 Ta1 Ga5 O14\n1.0\n4.191647 -7.260146 0.000000\n4.191647 7.260146 0.000000\n0.000000 0.000000 5.269493\nLa Ta Ga O\n3 1 5 14\ndirect\n0.572625 0.000000 0.000000 La\n0.000000 0.572625 0.000000 La\n0.427375 0.427375 0.000000 La\n0.000000 0.000000 0.000000 Ta\n0.333333 0.666667 0.530161 Ga\n0.666667 0.333333 0.469839 Ga\n0.243536 0.000000 0.500000 Ga\n0.000000 0.243536 0.500000 Ga\n0.756464 0.756464 0.500000 Ga\n0.142265 0.220119 0.233900 O\n0.779881 0.922146 0.233900 O\n0.220119 0.142265 0.766100 O\n0.077854 0.857735 0.233900 O\n0.922146 0.779881 0.766100 O\n0.857735 0.077854 0.766100 O\n0.333333 0.666667 0.181318 O\n0.666667 0.333333 0.818682 O\n0.457507 0.146804 0.303112 O\n0.853196 0.310704 0.303112 O\n0.146804 0.457507 0.696888 O\n0.689296 0.542493 0.303112 O\n0.310704 0.853196 0.696888 O\n0.542493 0.689296 0.696888 O\n",
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"structure_string": "Sr8 Fe4 Cl4 O12\n1.0\n3.974598 3.974561 0.000001\n-3.974353 3.974316 -0.000001\n0.000001 0.000000 14.461401\nSr Fe Cl O\n8 4 4 12\ndirect\n0.249999 0.000001 0.344000 Sr\n0.749998 0.500001 0.344001 Sr\n0.750003 0.000001 0.656003 Sr\n0.250004 0.500001 0.656002 Sr\n0.249998 0.000000 0.095741 Sr\n0.749999 0.500000 0.095746 Sr\n0.750001 0.000002 0.904257 Sr\n0.250001 0.500002 0.904252 Sr\n0.249996 0.499999 0.207637 Fe\n0.750000 0.500000 0.792366 Fe\n0.749998 0.000000 0.207600 Fe\n0.250000 0.999999 0.792363 Fe\n0.750001 0.000001 0.424329 Cl\n0.250001 0.500001 0.424330 Cl\n0.250002 0.000000 0.575680 Cl\n0.750004 0.500000 0.575679 Cl\n0.249999 0.999997 0.925212 O\n0.749999 0.499997 0.925241 O\n0.749999 0.000000 0.074790 O\n0.249999 0.500000 0.074757 O\n0.500001 0.249997 0.230878 O\n0.999997 0.750002 0.230878 O\n0.499999 0.249998 0.769121 O\n0.000002 0.750002 0.769121 O\n0.500001 0.750001 0.230881 O\n0.999998 0.249996 0.230881 O\n0.500000 0.750003 0.769126 O\n0.000003 0.249999 0.769126 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-Sr",
"density": 4.57281629837572,
"density_atomic": 0.061286110786517224,
"volume": 456.87350103736594,
"volume_molar": 9.82627333128937,
"formula_full": "Sr8 Fe4 Cl4 O12",
"formula_reduced": "Sr2FeClO3",
"formula_anonymous": "ABC2D3",
"energy": -188.43716303,
"energy_per_atom": -6.729898679642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.71316303,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.352000Z",
"spacegroup": 129
},
{
"id": "mp-672261",
"created_at": "2022-09-04T14:46:21.094115Z",
"structure_string": "Ce12 Ru4\n1.0\n6.098895 0.000000 0.000000\n0.000000 6.967463 0.000000\n0.000000 0.000000 9.761279\nCe Ru\n12 4\ndirect\n0.656173 0.165358 0.058711 Ce\n0.347399 0.541718 0.250000 Ce\n0.843827 0.665358 0.058711 Ce\n0.156173 0.334642 0.941289 Ce\n0.343827 0.834642 0.941289 Ce\n0.652601 0.458282 0.750000 Ce\n0.847399 0.958282 0.750000 Ce\n0.343827 0.834642 0.558711 Ce\n0.156173 0.334642 0.558711 Ce\n0.843827 0.665358 0.441289 Ce\n0.152601 0.041718 0.250000 Ce\n0.656173 0.165358 0.441289 Ce\n0.933438 0.362604 0.250000 Ru\n0.433438 0.137396 0.750000 Ru\n0.566562 0.862604 0.250000 Ru\n0.066562 0.637396 0.750000 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ce",
"Ru"
],
"chemical_system": "Ce-Ru",
"density": 8.349540094894554,
"density_atomic": 0.038573356309214615,
"volume": 414.79408407553666,
"volume_molar": 15.612177254488477,
"formula_full": "Ce12 Ru4",
"formula_reduced": "Ce3Ru",
"formula_anonymous": "AB3",
"energy": -111.48857974,
"energy_per_atom": -6.96803623375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.48857974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0546147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.870000Z",
"spacegroup": 62
}
]
}