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{
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{
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{
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"structure_string": "Cd2 In4 O8\n1.0\n0.000000 4.665344 4.665344\n4.665344 0.000000 4.665344\n4.665344 4.665344 0.000000\nCd In O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.888188 0.335435 0.888188 O\n0.361812 0.361812 0.914565 O\n0.361812 0.361812 0.361812 O\n0.914565 0.361812 0.361812 O\n0.888188 0.888188 0.888188 O\n0.335435 0.888188 0.888188 O\n0.361812 0.914565 0.361812 O\n0.888188 0.888188 0.335435 O\n",
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{
"id": "mp-1191889",
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"structure_string": "Eu4 Pt4 O14\n1.0\n0.000000 5.225723 5.225723\n5.225723 0.000000 5.225723\n5.225723 5.225723 0.000000\nEu Pt O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Eu\n0.125000 0.625000 0.125000 Eu\n0.125000 0.125000 0.625000 Eu\n0.125000 0.125000 0.125000 Eu\n0.125000 0.625000 0.625000 Pt\n0.625000 0.125000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.625000 0.625000 Pt\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.708818 0.708818 0.291182 O\n0.291182 0.291182 0.708818 O\n0.708818 0.291182 0.708818 O\n0.291182 0.708818 0.291182 O\n0.291182 0.708818 0.708818 O\n0.708818 0.291182 0.291182 O\n0.541182 0.541182 0.958818 O\n0.958818 0.958818 0.541182 O\n0.541182 0.958818 0.541182 O\n0.958818 0.541182 0.958818 O\n0.958818 0.541182 0.541182 O\n0.541182 0.958818 0.958818 O\n",
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{
"id": "mp-2016",
"created_at": "2022-09-04T14:43:23.066030Z",
"structure_string": "Pr2 Ni4\n1.0\n0.000000 3.671561 3.671561\n3.671561 0.000000 3.671561\n3.671561 3.671561 0.000000\nPr Ni\n2 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n",
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{
"id": "mp-1003856",
"created_at": "2022-09-04T14:43:23.093495Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n-5.362473 -0.013038 3.094064\n5.363580 0.009329 3.099575\n1.775469 5.062147 -3.097438\nMg Mn O\n4 4 8\ndirect\n0.000042 0.000350 0.999773 Mg\n0.500045 0.500340 0.499786 Mg\n0.000040 0.500326 0.999774 Mg\n0.500036 0.500347 0.999757 Mg\n0.000002 0.000319 0.499756 Mn\n0.000007 0.500323 0.499755 Mn\n0.499990 0.000317 0.999719 Mn\n0.500033 0.000335 0.499743 Mn\n0.489843 0.735304 0.244660 O\n0.010136 0.255340 0.244898 O\n0.489919 0.255226 0.244749 O\n0.010197 0.255410 0.764765 O\n0.989939 0.745314 0.754670 O\n0.510239 0.265357 0.754886 O\n0.989887 0.745256 0.234787 O\n0.510156 0.745452 0.754783 O\n",
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"formula_full": "Mg4 Mn4 O8",
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{
"id": "mp-761087",
"created_at": "2022-09-04T14:43:23.297207Z",
"structure_string": "Na4 Ti4 O8\n1.0\n0.000000 4.408670 4.408670\n4.408670 0.000000 4.408670\n4.408670 4.408670 0.000000\nNa Ti O\n4 4 8\ndirect\n0.625000 0.625000 0.125000 Na\n0.625000 0.625000 0.625000 Na\n0.625000 0.125000 0.625000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.125000 0.125000 Ti\n0.125000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.916299 0.361234 0.361234 O\n0.888766 0.888766 0.333701 O\n0.361234 0.916299 0.361234 O\n0.361234 0.361234 0.361234 O\n0.888766 0.888766 0.888766 O\n0.888766 0.333701 0.888766 O\n0.361234 0.361234 0.916299 O\n0.333701 0.888766 0.888766 O\n",
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{
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"structure_string": "Pr4 Ir4 O14\n1.0\n0.000000 5.258265 5.258265\n5.258265 0.000000 5.258265\n5.258265 5.258265 0.000000\nPr Ir O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Pr\n0.125000 0.125000 0.125000 Pr\n0.625000 0.125000 0.125000 Pr\n0.125000 0.625000 0.125000 Pr\n0.625000 0.625000 0.625000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.955832 0.544168 0.544168 O\n0.294168 0.294168 0.705832 O\n0.955832 0.544168 0.955832 O\n0.705832 0.294168 0.294168 O\n0.544168 0.544168 0.955832 O\n0.544168 0.955832 0.544168 O\n0.544168 0.955832 0.955832 O\n0.250000 0.250000 0.250000 O\n0.294168 0.705832 0.705832 O\n0.705832 0.294168 0.705832 O\n0.000000 0.000000 0.000000 O\n0.955832 0.955832 0.544168 O\n0.294168 0.705832 0.294168 O\n0.705832 0.705832 0.294168 O\n",
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{
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"structure_string": "Sr2 Sm4 O8\n1.0\n0.000000 5.038426 5.038426\n5.038426 0.000000 5.038426\n5.038426 5.038426 0.000000\nSr Sm O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.125000 0.125000 0.625000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.125000 Sm\n0.890382 0.890382 0.890382 O\n0.890382 0.328855 0.890382 O\n0.328855 0.890382 0.890382 O\n0.359618 0.359618 0.921145 O\n0.890382 0.890382 0.328855 O\n0.921145 0.359618 0.359618 O\n0.359618 0.921145 0.359618 O\n0.359618 0.359618 0.359618 O\n",
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{
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{
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{
"id": "mp-581805",
"created_at": "2022-09-04T14:43:24.376492Z",
"structure_string": "Ni12 Mo12 N4\n1.0\n0.000000 5.517906 5.517906\n5.517906 0.000000 5.517906\n5.517906 5.517906 0.000000\nNi Mo N\n12 12 4\ndirect\n0.995048 0.334984 0.334984 Ni\n0.915016 0.915016 0.915016 Ni\n0.125000 0.125000 0.625000 Ni\n0.334984 0.334984 0.995048 Ni\n0.915016 0.915016 0.254952 Ni\n0.254952 0.915016 0.915016 Ni\n0.334984 0.995048 0.334984 Ni\n0.915016 0.254952 0.915016 Ni\n0.125000 0.125000 0.125000 Ni\n0.334984 0.334984 0.334984 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.295086 0.704914 0.704914 Mo\n0.545086 0.545086 0.954914 Mo\n0.295086 0.704914 0.295086 Mo\n0.295086 0.295086 0.704914 Mo\n0.704914 0.295086 0.295086 Mo\n0.954914 0.954914 0.545086 Mo\n0.954914 0.545086 0.954914 Mo\n0.954914 0.545086 0.545086 Mo\n0.545086 0.954914 0.954914 Mo\n0.704914 0.704914 0.295086 Mo\n0.704914 0.295086 0.704914 Mo\n0.545086 0.954914 0.545086 Mo\n0.625000 0.125000 0.625000 N\n0.625000 0.625000 0.125000 N\n0.125000 0.625000 0.625000 N\n0.625000 0.625000 0.625000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ni",
"Mo",
"N"
],
"chemical_system": "Mo-N-Ni",
"density": 9.447121494025547,
"density_atomic": 0.0833307215347859,
"volume": 336.01053110180465,
"volume_molar": 7.2267954112050905,
"formula_full": "Ni12 Mo12 N4",
"formula_reduced": "Ni3Mo3N",
"formula_anonymous": "AB3C3",
"energy": -239.42069394,
"energy_per_atom": -8.550739069285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.97669394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.059471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.349000Z",
"spacegroup": 227
}
]
}