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{
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{
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{
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{
"id": "mp-1208789",
"created_at": "2022-09-04T14:39:12.007380Z",
"structure_string": "Sr2 Pr2 Tl2 Cu3 O10\n1.0\n-1.976746 1.976746 17.793256\n1.976746 -1.976746 17.793256\n1.976746 1.976746 -17.793256\nSr Pr Tl Cu O\n2 2 2 3 10\ndirect\n0.353442 0.353442 0.000000 Sr\n0.646558 0.646558 0.000000 Sr\n0.450779 0.450779 0.000000 Pr\n0.549221 0.549221 0.000000 Pr\n0.218549 0.218549 0.000000 Tl\n0.781451 0.781451 0.000000 Tl\n0.094047 0.094047 0.000000 Cu\n0.905953 0.905953 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.589954 0.089954 0.500000 O\n0.410046 0.910046 0.500000 O\n0.089954 0.589954 0.500000 O\n0.910046 0.410046 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.280108 0.280108 0.000000 O\n0.719892 0.719892 0.000000 O\n0.157877 0.157877 0.000000 O\n0.842123 0.842123 0.000000 O\n",
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{
"id": "mp-1217047",
"created_at": "2022-09-04T14:39:12.008039Z",
"structure_string": "Ti1 Al1 Cu2\n1.0\n2.868688 0.000000 0.000000\n0.000000 2.868688 0.000000\n0.000000 0.000000 6.708409\nTi Al Cu\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.233308 Cu\n0.500000 0.500000 0.766692 Cu\n",
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{
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"created_at": "2022-09-04T14:39:12.013142Z",
"structure_string": "Mn3 Cr3 O8\n1.0\n5.291114 -3.044483 0.000000\n5.291114 3.044483 0.000000\n3.539332 0.000000 4.973720\nMn Cr O\n3 3 8\ndirect\n0.624712 0.624712 0.624712 Mn\n0.375288 0.375288 0.375288 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.236308 0.236308 0.236308 O\n0.240099 0.788509 0.240099 O\n0.788509 0.240099 0.240099 O\n0.240099 0.240099 0.788509 O\n0.763692 0.763692 0.763692 O\n0.759901 0.211491 0.759901 O\n0.211491 0.759901 0.759901 O\n0.759901 0.759901 0.211491 O\n",
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{
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{
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"structure_string": "Li1 Ti2 O4\n1.0\n-1.919163 2.032536 4.560686\n1.919163 -2.032536 4.560686\n1.919163 2.032536 -4.560686\nLi Ti O\n1 2 4\ndirect\n0.676261 0.676261 0.000000 Li\n0.387172 0.887172 0.500000 Ti\n0.108669 0.108669 0.000000 Ti\n0.344343 0.344343 0.000000 O\n0.893828 0.893828 0.000000 O\n0.604614 0.104614 0.500000 O\n0.152763 0.652763 0.500000 O\n",
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"id": "mp-680220",
"created_at": "2022-09-04T14:39:11.952096Z",
"structure_string": "Sr4 Ni40 P24\n1.0\n6.451352 0.000000 0.000000\n0.000000 8.703200 0.000000\n0.000000 0.000000 15.964223\nSr Ni P\n4 40 24\ndirect\n0.250000 0.483743 0.750737 Sr\n0.250000 0.016257 0.250737 Sr\n0.750000 0.516257 0.249263 Sr\n0.750000 0.983743 0.749263 Sr\n0.250000 0.393749 0.294266 Ni\n0.947751 0.046722 0.424403 Ni\n0.250000 0.866845 0.707320 Ni\n0.750000 0.192520 0.960513 Ni\n0.052249 0.546722 0.075597 Ni\n0.998884 0.734007 0.916011 Ni\n0.450166 0.485191 0.423399 Ni\n0.549834 0.985191 0.076601 Ni\n0.750000 0.366845 0.792680 Ni\n0.950166 0.985191 0.076601 Ni\n0.250000 0.277985 0.948373 Ni\n0.250000 0.633155 0.207320 Ni\n0.750000 0.133155 0.292680 Ni\n0.750000 0.307480 0.460513 Ni\n0.250000 0.222015 0.448373 Ni\n0.001116 0.265993 0.083989 Ni\n0.947751 0.453278 0.924403 Ni\n0.998884 0.765993 0.416011 Ni\n0.250000 0.692520 0.539487 Ni\n0.001116 0.234007 0.583989 Ni\n0.552249 0.046722 0.424403 Ni\n0.250000 0.106251 0.794266 Ni\n0.052249 0.953278 0.575597 Ni\n0.501116 0.765993 0.416011 Ni\n0.447751 0.953278 0.575597 Ni\n0.501116 0.734007 0.916011 Ni\n0.447751 0.546722 0.075597 Ni\n0.750000 0.893749 0.205734 Ni\n0.498884 0.265993 0.083989 Ni\n0.552249 0.453278 0.924403 Ni\n0.750000 0.722015 0.051627 Ni\n0.049834 0.485191 0.423399 Ni\n0.750000 0.777985 0.551627 Ni\n0.450166 0.014809 0.923399 Ni\n0.549834 0.514809 0.576601 Ni\n0.950166 0.514809 0.576601 Ni\n0.049834 0.014809 0.923399 Ni\n0.750000 0.606251 0.705734 Ni\n0.498884 0.234007 0.583989 Ni\n0.250000 0.807480 0.039487 Ni\n0.250000 0.941102 0.457323 P\n0.250000 0.114157 0.658535 P\n0.750000 0.058898 0.542677 P\n0.750000 0.580777 0.458945 P\n0.507589 0.233873 0.854778 P\n0.250000 0.645179 0.343617 P\n0.992411 0.233873 0.854778 P\n0.007589 0.733873 0.645222 P\n0.492411 0.766127 0.145222 P\n0.250000 0.558898 0.957323 P\n0.750000 0.919223 0.958945 P\n0.750000 0.354821 0.656383 P\n0.250000 0.419223 0.541055 P\n0.492411 0.733873 0.645222 P\n0.750000 0.145179 0.156383 P\n0.250000 0.385843 0.158535 P\n0.992411 0.266127 0.354778 P\n0.750000 0.885843 0.341465 P\n0.507589 0.266127 0.354778 P\n0.750000 0.614157 0.841465 P\n0.250000 0.080777 0.041055 P\n0.007589 0.766127 0.145222 P\n0.750000 0.441102 0.042677 P\n0.250000 0.854821 0.843617 P\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"P"
],
"chemical_system": "Ni-P-Sr",
"density": 6.375735210238406,
"density_atomic": 0.07586324661261129,
"volume": 896.3497218519498,
"volume_molar": 7.938153228204837,
"formula_full": "Sr4 Ni40 P24",
"formula_reduced": "Sr(Ni5P3)2",
"formula_anonymous": "AB6C10",
"energy": -410.3995751,
"energy_per_atom": -6.035287869117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.3995751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.368000Z",
"spacegroup": 62
}
]
}