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{
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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": "Sr12 Ti6 Fe2 O28\n1.0\n3.937413 -0.000017 -0.000001\n-0.000017 3.937412 0.000000\n-0.000013 -0.000004 40.874563\nSr Ti Fe O\n12 6 2 28\ndirect\n0.500000 0.500000 0.092559 Sr\n0.500000 0.499999 0.592668 Sr\n0.000001 0.000005 0.341788 Sr\n0.000001 0.000001 0.841872 Sr\n0.000000 0.999999 0.158949 Sr\n0.000001 0.999999 0.659036 Sr\n0.500001 0.499999 0.407792 Sr\n0.499999 0.500002 0.907909 Sr\n0.500000 0.500004 0.000156 Sr\n0.500001 0.500003 0.500164 Sr\n0.000000 0.000001 0.248682 Sr\n0.999999 0.000001 0.748537 Sr\n0.000002 0.000001 0.451083 Ti\n0.000001 0.000001 0.951189 Ti\n0.000000 0.000001 0.049184 Ti\n0.000000 0.000001 0.549204 Ti\n0.500000 0.500001 0.298610 Ti\n0.499999 0.500001 0.798628 Ti\n0.499999 0.499983 0.701294 Fe\n0.500002 0.500000 0.201267 Fe\n0.500001 0.500000 0.153321 O\n0.500001 0.500001 0.653349 O\n0.999999 0.000000 0.402799 O\n0.999997 0.999996 0.902894 O\n0.000001 0.999999 0.097167 O\n0.000001 0.999999 0.597177 O\n0.500001 0.499998 0.346584 O\n0.500000 0.499999 0.846641 O\n0.999999 0.000000 0.500033 O\n0.999998 0.999998 0.000009 O\n0.499999 0.500000 0.249482 O\n0.500000 0.499998 0.749493 O\n0.000000 0.500001 0.201976 O\n0.000001 0.500000 0.701954 O\n0.500000 0.000000 0.201977 O\n0.499999 0.000000 0.701954 O\n0.499999 0.000002 0.451732 O\n0.499999 0.000001 0.951785 O\n0.999999 0.500002 0.451732 O\n0.000000 0.499999 0.951785 O\n0.499999 0.000001 0.048323 O\n0.500000 0.000001 0.548352 O\n0.000000 0.500001 0.048323 O\n0.999999 0.500000 0.548352 O\n0.000000 0.500002 0.298056 O\n0.000001 0.500001 0.798060 O\n0.500001 0.000001 0.298057 O\n0.500000 0.000000 0.798060 O\n",
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{
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"created_at": "2022-09-04T14:39:06.662251Z",
"structure_string": "Ba2 La2 Tl1 Cu2 O9\n1.0\n-1.913027 1.913027 16.268136\n1.913027 -1.913027 16.268136\n1.913027 1.913027 -16.268136\nBa La Tl Cu O\n2 2 1 2 9\ndirect\n0.416946 0.416946 0.000000 Ba\n0.583054 0.583054 0.000000 Ba\n0.295127 0.295127 0.000000 La\n0.704873 0.704873 0.000000 La\n0.000000 0.000000 0.000000 Tl\n0.150113 0.150113 0.000000 Cu\n0.849887 0.849887 0.000000 Cu\n0.065400 0.065400 0.000000 O\n0.934600 0.934600 0.000000 O\n0.222464 0.222464 0.000000 O\n0.777536 0.777536 0.000000 O\n0.500000 0.500000 0.000000 O\n0.653035 0.153035 0.500000 O\n0.346965 0.846965 0.500000 O\n0.153035 0.653035 0.500000 O\n0.846965 0.346965 0.500000 O\n",
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{
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{
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"structure_string": "Li4 B4 Ir4\n1.0\n0.000000 4.614286 5.257841\n3.094645 0.000000 5.257841\n3.094645 4.614286 0.000000\nLi B Ir\n4 4 4\ndirect\n0.125000 0.625000 0.625000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.625000 0.125000 Li\n0.625000 0.125000 0.625000 Li\n0.426317 0.073683 0.426317 B\n0.176317 0.823683 0.176317 B\n0.073683 0.426317 0.073683 B\n0.823683 0.176317 0.823683 B\n0.383108 0.383108 0.116892 Ir\n0.866892 0.866892 0.133108 Ir\n0.133108 0.133108 0.866892 Ir\n0.116892 0.116892 0.383108 Ir\n",
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{
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"structure_string": "Zr10 Cr1 Sb5\n1.0\n0.000000 0.000000 5.583447\n-5.616245 5.616245 2.791724\n-5.616245 -5.616245 -2.791724\nZr Cr Sb\n10 1 5\ndirect\n0.411308 0.863548 0.709816 Zr\n0.565040 0.136452 0.290184 Zr\n0.934960 0.290184 0.136452 Zr\n0.088692 0.709816 0.863548 Zr\n0.701492 0.709816 0.136452 Zr\n0.274856 0.290184 0.863548 Zr\n0.798508 0.136452 0.709816 Zr\n0.225144 0.863548 0.290184 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.250000 0.000000 0.000000 Cr\n0.336794 0.500000 0.173588 Sb\n0.663206 0.500000 0.826412 Sb\n0.836794 0.826412 0.500000 Sb\n0.163206 0.173588 0.500000 Sb\n0.750000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Ge14 Ir6\n1.0\n-4.398879 4.398879 4.398879\n4.398879 -4.398879 4.398879\n4.398879 4.398879 -4.398879\nGe Ir\n14 6\ndirect\n0.750000 0.250000 0.500000 Ge\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.250000 0.500000 0.750000 Ge\n0.750000 0.500000 0.250000 Ge\n0.250000 0.750000 0.500000 Ge\n0.334635 0.334635 0.334635 Ge\n0.000000 0.000000 0.334635 Ge\n0.334635 0.000000 0.000000 Ge\n0.000000 0.334635 0.000000 Ge\n0.665365 0.000000 0.000000 Ge\n0.000000 0.665365 0.000000 Ge\n0.000000 0.000000 0.665365 Ge\n0.665365 0.665365 0.665365 Ge\n0.339748 0.339748 0.000000 Ir\n0.000000 0.339748 0.339748 Ir\n0.000000 0.660252 0.660252 Ir\n0.660252 0.000000 0.660252 Ir\n0.339748 0.000000 0.339748 Ir\n0.660252 0.660252 0.000000 Ir\n",
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},
{
"id": "mp-865887",
"created_at": "2022-09-04T14:39:09.716852Z",
"structure_string": "Tm1 Cd1 Au2\n1.0\n0.000000 3.468020 3.468020\n3.468020 0.000000 3.468020\n3.468020 3.468020 0.000000\nTm Cd Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Cd",
"Au"
],
"chemical_system": "Au-Cd-Tm",
"density": 13.44179124731969,
"density_atomic": 0.04794962505498202,
"volume": 83.42088171520322,
"volume_molar": 12.559307300306601,
"formula_full": "Tm1 Cd1 Au2",
"formula_reduced": "TmCdAu2",
"formula_anonymous": "ABC2",
"energy": -14.63302477,
"energy_per_atom": -3.6582561925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.63302477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.092000Z",
"spacegroup": 225
}
]
}