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{
"id": "mp-568863",
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"structure_string": "Li4 Eu8 C4 Br12 N8\n1.0\n0.000000 7.309135 7.309135\n7.309135 0.000000 7.309135\n7.309135 7.309135 0.000000\nLi Eu C Br N\n4 8 4 12 8\ndirect\n0.125000 0.625000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.125000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.461006 0.846331 0.846331 Eu\n0.403669 0.403669 0.788994 Eu\n0.788994 0.403669 0.403669 Eu\n0.846331 0.846331 0.846331 Eu\n0.403669 0.403669 0.403669 Eu\n0.846331 0.461006 0.846331 Eu\n0.846331 0.846331 0.461006 Eu\n0.403669 0.788994 0.403669 Eu\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n0.447473 0.052527 0.447473 Br\n0.052527 0.052527 0.447473 Br\n0.802527 0.197473 0.802527 Br\n0.197473 0.802527 0.802527 Br\n0.052527 0.447473 0.052527 Br\n0.197473 0.197473 0.802527 Br\n0.802527 0.802527 0.197473 Br\n0.447473 0.052527 0.052527 Br\n0.802527 0.197473 0.197473 Br\n0.052527 0.447473 0.447473 Br\n0.197473 0.802527 0.197473 Br\n0.447473 0.447473 0.052527 Br\n0.576210 0.576210 0.271370 N\n0.673790 0.673790 0.978630 N\n0.576210 0.576210 0.576210 N\n0.576210 0.271370 0.576210 N\n0.673790 0.978630 0.673790 N\n0.673790 0.673790 0.673790 N\n0.978630 0.673790 0.673790 N\n0.271370 0.576210 0.576210 N\n",
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{
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"structure_string": "Si2 O4\n1.0\n0.000000 3.730434 3.730434\n3.730434 0.000000 3.730434\n3.730434 3.730434 0.000000\nSi O\n2 4\ndirect\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Si\n0.625000 0.625000 0.125000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n",
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{
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"structure_string": "Sc2 Ni4\n1.0\n0.000000 3.439684 3.439684\n3.439684 0.000000 3.439684\n3.439684 3.439684 0.000000\nSc Ni\n2 4\ndirect\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Sc\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n",
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{
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"structure_string": "Fe2 Rh4 S8\n1.0\n0.000000 4.956811 4.956811\n4.956811 0.000000 4.956811\n4.956811 4.956811 0.000000\nFe Rh S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Fe\n0.625000 0.125000 0.125000 Rh\n0.125000 0.125000 0.125000 Rh\n0.125000 0.625000 0.125000 Rh\n0.125000 0.125000 0.625000 Rh\n0.366010 0.366010 0.366010 S\n0.348031 0.883990 0.883990 S\n0.883990 0.883990 0.348031 S\n0.883990 0.348031 0.883990 S\n0.366010 0.366010 0.901969 S\n0.366010 0.901969 0.366010 S\n0.883990 0.883990 0.883990 S\n0.901969 0.366010 0.366010 S\n",
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{
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{
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"created_at": "2022-09-04T14:45:21.492782Z",
"structure_string": "Ta16 Ni8 N4\n1.0\n0.000000 5.808694 5.808694\n5.808694 0.000000 5.808694\n5.808694 5.808694 0.000000\nTa Ni N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Ta\n0.625000 0.125000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.625000 0.625000 0.625000 Ta\n0.815774 0.815774 0.184226 Ta\n0.184226 0.184226 0.815774 Ta\n0.815774 0.184226 0.815774 Ta\n0.184226 0.815774 0.184226 Ta\n0.184226 0.815774 0.815774 Ta\n0.815774 0.184226 0.184226 Ta\n0.434226 0.434226 0.065774 Ta\n0.065774 0.065774 0.434226 Ta\n0.434226 0.065774 0.434226 Ta\n0.065774 0.434226 0.065774 Ta\n0.065774 0.434226 0.434226 Ta\n0.434226 0.065774 0.065774 Ta\n0.742748 0.419084 0.419084 Ni\n0.419084 0.742748 0.419084 Ni\n0.419084 0.419084 0.742748 Ni\n0.419084 0.419084 0.419084 Ni\n0.507252 0.830916 0.830916 Ni\n0.830916 0.507252 0.830916 Ni\n0.830916 0.830916 0.507252 Ni\n0.830916 0.830916 0.830916 Ni\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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{
"id": "mp-5643",
"created_at": "2022-09-04T14:45:20.425590Z",
"structure_string": "Yb4 Fe2 S8\n1.0\n0.000000 5.452861 5.452861\n5.452861 0.000000 5.452861\n5.452861 5.452861 0.000000\nYb Fe S\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Yb\n0.125000 0.125000 0.125000 Yb\n0.125000 0.625000 0.125000 Yb\n0.125000 0.125000 0.625000 Yb\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.381520 0.381520 0.381520 S\n0.394559 0.868480 0.868480 S\n0.868480 0.868480 0.394559 S\n0.868480 0.394559 0.868480 S\n0.381520 0.381520 0.855441 S\n0.381520 0.855441 0.381520 S\n0.868480 0.868480 0.868480 S\n0.855441 0.381520 0.381520 S\n",
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{
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{
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"structure_string": "Zn2 Ir4 O8\n1.0\n0.000000 4.374684 4.374684\n4.374684 0.000000 4.374684\n4.374684 4.374684 0.000000\nZn Ir O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.625000 0.625000 0.125000 Ir\n0.625000 0.125000 0.625000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n0.863562 0.863562 0.409314 O\n0.863562 0.409314 0.863562 O\n0.409314 0.863562 0.863562 O\n0.863562 0.863562 0.863562 O\n0.386438 0.386438 0.840686 O\n0.386438 0.840686 0.386438 O\n0.840686 0.386438 0.386438 O\n0.386438 0.386438 0.386438 O\n",
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{
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{
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"structure_string": "Eu4 Mn4 O14\n1.0\n0.000000 5.080587 5.080587\n5.080587 0.000000 5.080587\n5.080587 5.080587 0.000000\nEu Mn O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Eu\n0.125000 0.125000 0.625000 Eu\n0.625000 0.125000 0.125000 Eu\n0.125000 0.125000 0.125000 Eu\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.298968 0.701032 0.701032 O\n0.548968 0.951032 0.951032 O\n0.701032 0.701032 0.298968 O\n0.298968 0.298968 0.701032 O\n0.000000 0.000000 0.000000 O\n0.298968 0.701032 0.298968 O\n0.701032 0.298968 0.701032 O\n0.951032 0.548968 0.951032 O\n0.548968 0.548968 0.951032 O\n0.951032 0.951032 0.548968 O\n0.250000 0.250000 0.250000 O\n0.548968 0.951032 0.548968 O\n0.701032 0.298968 0.298968 O\n0.951032 0.548968 0.548968 O\n",
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{
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"structure_string": "La2 Ni4\n1.0\n0.000000 3.675762 3.675762\n3.675762 0.000000 3.675762\n3.675762 3.675762 0.000000\nLa Ni\n2 4\ndirect\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 La\n0.125000 0.125000 0.625000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n",
"nsites": 6,
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"elements": [
"La",
"Ni"
],
"chemical_system": "La-Ni",
"density": 8.569242913142805,
"density_atomic": 0.060405864422768664,
"volume": 99.32810427158512,
"volume_molar": 9.969463755790715,
"formula_full": "La2 Ni4",
"formula_reduced": "LaNi2",
"formula_anonymous": "AB2",
"energy": -34.90624902,
"energy_per_atom": -5.8177081699999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.90624902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.352000Z",
"spacegroup": 227
}
]
}