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{
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{
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{
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{
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{
"id": "mp-761132",
"created_at": "2022-09-04T14:40:34.207750Z",
"structure_string": "Ta5 Pb11 O26\n1.0\n3.835098 6.653603 0.000000\n-3.835098 6.653603 0.000000\n0.000000 4.548008 12.674664\nTa Pb O\n5 11 26\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Pb\n0.748424 0.256116 0.742685 Pb\n0.256116 0.748424 0.742685 Pb\n0.751371 0.751371 0.743311 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.249065 0.249065 0.754208 Pb\n0.251576 0.743884 0.257315 Pb\n0.743884 0.251576 0.257315 Pb\n0.248629 0.248629 0.256689 Pb\n0.750935 0.750935 0.245792 Pb\n0.715630 0.715630 0.979880 O\n0.079370 0.079370 0.844875 O\n0.006776 0.427999 0.655470 O\n0.089390 0.716622 0.977569 O\n0.427999 0.006776 0.655470 O\n0.568165 0.568165 0.800940 O\n0.716622 0.089390 0.977569 O\n0.227206 0.227206 0.475618 O\n0.073718 0.504186 0.844104 O\n0.807874 0.378279 0.532960 O\n0.504186 0.073718 0.844104 O\n0.378279 0.807874 0.532960 O\n0.422728 0.422728 0.671222 O\n0.577272 0.577272 0.328778 O\n0.495814 0.926282 0.155896 O\n0.621721 0.192126 0.467040 O\n0.926282 0.495814 0.155896 O\n0.192126 0.621721 0.467040 O\n0.772794 0.772794 0.524382 O\n0.283378 0.910610 0.022431 O\n0.572001 0.993224 0.344530 O\n0.910610 0.283378 0.022431 O\n0.431835 0.431835 0.199060 O\n0.993224 0.572001 0.344530 O\n0.920630 0.920630 0.155125 O\n0.284370 0.284370 0.020120 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Ta6 Al2 C4\n1.0\n1.553006 -2.689885 0.000000\n1.553006 2.689885 0.000000\n0.000000 0.000000 19.268317\nTa Al C\n6 2 4\ndirect\n0.333333 0.666667 0.134112 Ta\n0.666667 0.333333 0.634112 Ta\n0.333333 0.666667 0.365888 Ta\n0.666667 0.333333 0.865888 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.666667 0.333333 0.431697 C\n0.666667 0.333333 0.068303 C\n0.333333 0.666667 0.568303 C\n0.333333 0.666667 0.931697 C\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Al",
"C"
],
"chemical_system": "Al-C-Ta",
"density": 12.251033480448246,
"density_atomic": 0.07454192792437311,
"volume": 160.98322560391327,
"volume_molar": 8.078863704880014,
"formula_full": "Ta6 Al2 C4",
"formula_reduced": "Ta3AlC2",
"formula_anonymous": "AB2C3",
"energy": -122.3720134,
"energy_per_atom": -10.197667783333333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -122.3720134,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0004757,
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"updated_at": "2021-11-28T01:36:55.600000Z",
"spacegroup": 194
},
{
"id": "mp-1218123",
"created_at": "2022-09-04T14:44:28.576150Z",
"structure_string": "Ta6 Al8 O27 F1\n1.0\n-3.718675 -6.439388 -0.001112\n-3.719846 6.440841 4.591895\n-3.719619 6.439155 -4.589290\nTa Al O F\n6 8 27 1\ndirect\n0.281843 0.071647 0.818991 Ta\n0.283380 0.569888 0.322255 Ta\n0.110748 0.819954 0.569692 Ta\n0.107997 0.320737 0.071892 Ta\n0.609236 0.982451 0.735414 Ta\n0.607971 0.484874 0.232539 Ta\n0.000518 0.872302 0.128643 Al\n0.999616 0.371550 0.627493 Al\n0.875989 0.161076 0.412410 Al\n0.882212 0.658901 0.921988 Al\n0.426366 0.026848 0.276007 Al\n0.419403 0.518109 0.782830 Al\n0.696052 0.935796 0.186966 Al\n0.699616 0.428091 0.690778 Al\n0.333229 0.050139 0.615803 O\n0.333306 0.552076 0.115172 O\n0.621855 0.022292 0.503731 O\n0.627033 0.526521 0.999429 O\n0.473808 0.807128 0.289012 O\n0.474001 0.314200 0.786582 O\n0.904483 0.947668 0.430408 O\n0.898784 0.450470 0.923022 O\n0.047834 0.168667 0.641340 O\n0.048536 0.667483 0.146717 O\n0.190135 0.881664 0.355262 O\n0.185483 0.378483 0.856571 O\n0.765041 0.236408 0.714936 O\n0.762663 0.739488 0.212680 O\n0.822481 0.370562 0.393237 O\n0.823294 0.867174 0.893149 O\n0.236251 0.017957 0.040612 O\n0.239438 0.518854 0.544225 O\n0.939991 0.076488 0.100400 O\n0.938262 0.576250 0.601131 O\n0.081954 0.818383 0.795536 O\n0.085000 0.319795 0.295473 O\n0.386795 0.744155 0.724180 O\n0.384043 0.248456 0.221331 O\n0.528868 0.969982 0.944610 O\n0.532811 0.469951 0.448083 O\n0.667028 0.129590 0.203743 O\n0.666644 0.639492 0.693727 F\n",
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"elements": [
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"F"
],
"chemical_system": "Al-F-O-Ta",
"density": 6.61711486743512,
"density_atomic": 0.09550045476200679,
"volume": 439.7884816848954,
"volume_molar": 6.305876526983623,
"formula_full": "Ta6 Al8 O27 F1",
"formula_reduced": "Ta6Al8O27F",
"formula_anonymous": "AB6C8D27",
"energy": -376.81928135,
"energy_per_atom": -8.971887651190476,
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"formation_energy": null,
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"energy_uncorrected": -357.80828135,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.0001131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.864000Z",
"spacegroup": 1
}
]
}