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{
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{
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"structure_string": "Dy2 Mn4\n1.0\n0.000000 3.610571 3.610571\n3.610571 0.000000 3.610571\n3.610571 3.610571 0.000000\nDy Mn\n2 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.250000 0.250000 0.250000 Dy\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n",
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{
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"structure_string": "Mg2 Co4 S8\n1.0\n0.000000 4.902339 4.902339\n4.902339 0.000000 4.902339\n4.902339 4.902339 0.000000\nMg Co S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.625000 0.625000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.856566 0.856566 0.856566 S\n0.819697 0.393434 0.393434 S\n0.393434 0.393434 0.819697 S\n0.393434 0.819697 0.393434 S\n0.856566 0.856566 0.430303 S\n0.856566 0.430303 0.856566 S\n0.393434 0.393434 0.393434 S\n0.430303 0.856566 0.856566 S\n",
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{
"id": "mp-25275",
"created_at": "2022-09-04T14:43:05.111419Z",
"structure_string": "Mn4 O8\n1.0\n5.046884 0.000330 2.914472\n1.670227 4.753967 2.916367\n0.008062 -0.011350 5.830838\nMn O\n4 8\ndirect\n0.500001 0.500000 0.499999 Mn\n0.000000 0.500001 0.499999 Mn\n0.500000 0.500001 0.000000 Mn\n0.499999 0.000000 0.500001 Mn\n0.294476 0.734618 0.735878 O\n0.735027 0.735879 0.734617 O\n0.734618 0.294478 0.735027 O\n0.735878 0.735027 0.294478 O\n0.264972 0.264123 0.265382 O\n0.705523 0.265381 0.264122 O\n0.264121 0.264972 0.705523 O\n0.265381 0.705523 0.264974 O\n",
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"formula_full": "Mn4 O8",
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{
"id": "mp-1262076",
"created_at": "2022-09-04T14:43:04.571007Z",
"structure_string": "Al4 Bi4 O14\n1.0\n0.000000 5.080323 5.080323\n5.080323 0.000000 5.080323\n5.080323 5.080323 0.000000\nAl Bi O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.625000 0.625000 0.125000 Bi\n0.625000 0.125000 0.625000 Bi\n0.125000 0.625000 0.625000 Bi\n0.625000 0.625000 0.625000 Bi\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.466150 0.033850 0.466150 O\n0.216150 0.783850 0.216150 O\n0.466150 0.466150 0.033850 O\n0.033850 0.466150 0.466150 O\n0.466150 0.033850 0.033850 O\n0.033850 0.033850 0.466150 O\n0.033850 0.466150 0.033850 O\n0.783850 0.216150 0.216150 O\n0.216150 0.783850 0.783850 O\n0.783850 0.216150 0.783850 O\n0.216150 0.216150 0.783850 O\n0.783850 0.783850 0.216150 O\n",
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{
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"structure_string": "Zn2 Rh4 O8\n1.0\n0.000000 4.325900 4.325900\n4.325900 0.000000 4.325900\n4.325900 4.325900 0.000000\nZn Rh O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\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\n0.364540 0.364540 0.364540 O\n0.343621 0.885460 0.885460 O\n0.885460 0.885460 0.343621 O\n0.885460 0.343621 0.885460 O\n0.364540 0.364540 0.906379 O\n0.364540 0.906379 0.364540 O\n0.885460 0.885460 0.885460 O\n0.906379 0.364540 0.364540 O\n",
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{
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"structure_string": "Mg4 Ge2 O8\n1.0\n0.000000 4.174967 4.174967\n4.174967 0.000000 4.174967\n4.174967 4.174967 0.000000\nMg Ge O\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n0.625000 0.125000 0.625000 Mg\n0.250000 0.250000 0.250000 Ge\n0.000000 0.000000 0.000000 Ge\n0.374831 0.374831 0.875508 O\n0.875169 0.374492 0.875169 O\n0.875169 0.875169 0.875169 O\n0.374492 0.875169 0.875169 O\n0.875508 0.374831 0.374831 O\n0.374831 0.875508 0.374831 O\n0.875169 0.875169 0.374492 O\n0.374831 0.374831 0.374831 O\n",
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{
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{
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"id": "mp-1248873",
"created_at": "2022-09-04T14:43:07.406248Z",
"structure_string": "Al4 Ni4 O14\n1.0\n0.000000 4.583091 4.583091\n4.583091 0.000000 4.583091\n4.583091 4.583091 0.000000\nAl Ni O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Al\n0.625000 0.125000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n0.125000 0.125000 0.625000 Ni\n0.125000 0.625000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.029959 0.470041 0.029959 O\n0.779959 0.220041 0.779959 O\n0.029959 0.029959 0.470041 O\n0.470041 0.029959 0.029959 O\n0.029959 0.470041 0.470041 O\n0.470041 0.470041 0.029959 O\n0.470041 0.029959 0.470041 O\n0.220041 0.779959 0.779959 O\n0.779959 0.220041 0.220041 O\n0.220041 0.779959 0.220041 O\n0.779959 0.779959 0.220041 O\n0.220041 0.220041 0.779959 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 4.887539128277808,
"density_atomic": 0.11426605760031358,
"volume": 192.5331149251064,
"volume_molar": 5.270279632001126,
"formula_full": "Al4 Ni4 O14",
"formula_reduced": "Al2Ni2O7",
"formula_anonymous": "A2B2C7",
"energy": -145.35430571,
"energy_per_atom": -6.607013895909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.57230571,
"band_gap": 1.0073000000000008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.654000Z",
"spacegroup": 227
}
]
}