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{
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{
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"structure_string": "Dy1 Ga5 Co1\n1.0\n4.229702 0.000000 0.000000\n0.000000 4.229702 0.000000\n0.000000 0.000000 6.789588\nDy Ga Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.690141 Ga\n0.000000 0.500000 0.690141 Ga\n0.500000 0.000000 0.309859 Ga\n0.000000 0.500000 0.309859 Ga\n0.000000 0.000000 0.500000 Co\n",
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{
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{
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"created_at": "2022-09-04T14:39:17.752643Z",
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{
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"created_at": "2022-09-04T14:43:33.216528Z",
"structure_string": "Ni30 P12\n1.0\n-3.273725 -5.670258 0.000000\n-3.273611 5.670193 0.000000\n0.000000 0.000000 -12.239601\nNi P\n30 12\ndirect\n0.999991 0.000000 0.574533 Ni\n0.000009 0.000000 0.074533 Ni\n0.666651 0.333315 0.436871 Ni\n0.333336 0.666685 0.436871 Ni\n0.333349 0.666685 0.936871 Ni\n0.666664 0.333315 0.936871 Ni\n0.764899 0.000000 0.403783 Ni\n0.235138 0.235134 0.403778 Ni\n0.000004 0.764866 0.403778 Ni\n0.235101 0.000000 0.903783 Ni\n0.764862 0.764866 0.903778 Ni\n0.999996 0.235134 0.903778 Ni\n0.382547 0.000000 0.305009 Ni\n0.617460 0.617463 0.305014 Ni\n0.999997 0.382537 0.305014 Ni\n0.617453 0.000000 0.805009 Ni\n0.382540 0.382537 0.805014 Ni\n0.000003 0.617463 0.805014 Ni\n0.693880 0.000000 0.196035 Ni\n0.306130 0.306130 0.196040 Ni\n0.000000 0.693870 0.196040 Ni\n0.306120 0.000000 0.696035 Ni\n0.693870 0.693870 0.696040 Ni\n0.000000 0.306130 0.696040 Ni\n0.384940 0.000000 0.088214 Ni\n0.615120 0.615039 0.088221 Ni\n0.000081 0.384961 0.088221 Ni\n0.615060 0.000000 0.588214 Ni\n0.384880 0.384961 0.588221 Ni\n0.999919 0.615039 0.588221 Ni\n0.000008 0.000000 0.268509 P\n0.999992 0.000000 0.768509 P\n0.666670 0.333331 0.232047 P\n0.333339 0.666669 0.232047 P\n0.333330 0.666669 0.732047 P\n0.666661 0.333331 0.732047 P\n0.324819 0.000000 0.502324 P\n0.675159 0.675157 0.502326 P\n0.000002 0.324843 0.502326 P\n0.675181 0.000000 0.002324 P\n0.324841 0.324843 0.002326 P\n0.999998 0.675157 0.002326 P\n",
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{
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"structure_string": "Hf4 Mn4 O12\n1.0\n5.411020 -0.000031 0.000003\n-0.000032 5.606515 0.000001\n0.000005 0.000001 7.906697\nHf Mn O\n4 4 12\ndirect\n0.000001 0.500001 0.999999 Hf\n0.000001 0.500000 0.500000 Hf\n0.500002 0.000000 0.000000 Hf\n0.500002 0.000001 0.500000 Hf\n0.491419 0.455083 0.750007 Mn\n0.508552 0.544913 0.249996 Mn\n0.008408 0.955290 0.750002 Mn\n0.991598 0.044705 0.249998 Mn\n0.123746 0.438850 0.249999 O\n0.376247 0.938856 0.250000 O\n0.623755 0.061145 0.750000 O\n0.876258 0.561153 0.750000 O\n0.181784 0.186552 0.566273 O\n0.181785 0.186554 0.933727 O\n0.318210 0.686566 0.566273 O\n0.318211 0.686566 0.933725 O\n0.681793 0.313435 0.066274 O\n0.681793 0.313435 0.433725 O\n0.818218 0.813447 0.066274 O\n0.818219 0.813447 0.433727 O\n",
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{
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"id": "mp-1225156",
"created_at": "2022-09-04T14:39:11.685349Z",
"structure_string": "Er1 Mn6 Ga6\n1.0\n0.000000 0.000000 4.886314\n-4.411812 4.411812 2.443157\n-4.522879 -4.522879 -2.443157\nEr Mn Ga\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.650732 0.349268 0.650733 Mn\n0.349268 0.650732 0.349267 Mn\n0.999999 0.349268 0.349267 Mn\n0.000001 0.650732 0.650733 Mn\n0.750727 0.738401 0.239855 Ga\n0.249273 0.261599 0.760145 Ga\n0.510872 0.738401 0.760145 Ga\n0.489128 0.261599 0.239855 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Er",
"Mn",
"Ga"
],
"chemical_system": "Er-Ga-Mn",
"density": 7.793522003678391,
"density_atomic": 0.06666532765215948,
"volume": 195.00391669610121,
"volume_molar": 9.03339257765566,
"formula_full": "Er1 Mn6 Ga6",
"formula_reduced": "Er(MnGa)6",
"formula_anonymous": "AB6C6",
"energy": -78.98207293,
"energy_per_atom": -6.075544071538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.98207293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.4679989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.711000Z",
"spacegroup": 69
},
{
"id": "mp-1178543",
"created_at": "2022-09-04T14:41:56.142668Z",
"structure_string": "Ba8 Lu12 O26\n1.0\n-2.993192 6.089890 10.561435\n2.993192 -6.089890 10.561435\n2.993192 6.089890 -10.561435\nBa Lu O\n8 12 26\ndirect\n0.291120 0.158235 0.129802 Ba\n0.457194 0.333863 0.119369 Ba\n0.214494 0.833863 0.376670 Ba\n0.028433 0.658235 0.367115 Ba\n0.971567 0.338682 0.629802 Ba\n0.785506 0.162176 0.619369 Ba\n0.542806 0.662176 0.876670 Ba\n0.708880 0.838682 0.867115 Ba\n0.837447 0.394004 0.303598 Lu\n0.371875 0.748023 0.625135 Lu\n0.558515 0.935728 0.590493 Lu\n0.345235 0.435728 0.877213 Lu\n0.122888 0.248023 0.876148 Lu\n0.909594 0.966151 0.803598 Lu\n0.090406 0.894004 0.056557 Lu\n0.877112 0.753260 0.125135 Lu\n0.654765 0.531978 0.090493 Lu\n0.441485 0.031978 0.377213 Lu\n0.628125 0.253260 0.376148 Lu\n0.162553 0.466151 0.556557 Lu\n0.000000 0.697937 0.697937 O\n0.000000 0.197937 0.197937 O\n0.740946 0.355812 0.362691 O\n0.745336 0.092116 0.897195 O\n0.504934 0.504850 0.497576 O\n0.476684 0.877873 0.645715 O\n0.519546 0.580806 0.196922 O\n0.245428 0.492847 0.249650 O\n0.243198 0.992847 0.747420 O\n0.383884 0.080806 0.561260 O\n0.006879 0.121745 0.862691 O\n0.232159 0.377873 0.901190 O\n0.805079 0.651859 0.397195 O\n0.007274 0.004850 0.499916 O\n0.992726 0.492642 0.997576 O\n0.194921 0.592116 0.846780 O\n0.767841 0.669031 0.145715 O\n0.993121 0.855812 0.114866 O\n0.616116 0.177376 0.696922 O\n0.756802 0.504222 0.749650 O\n0.754572 0.004222 0.247420 O\n0.480454 0.677376 0.061260 O\n0.523316 0.169031 0.401190 O\n0.495066 0.992642 0.999916 O\n0.254664 0.151859 0.346780 O\n0.259054 0.621745 0.614866 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ba",
"Lu",
"O"
],
"chemical_system": "Ba-Lu-O",
"density": 7.793541672190703,
"density_atomic": 0.05973527754306219,
"volume": 770.0642215454569,
"volume_molar": 10.081380731275145,
"formula_full": "Ba8 Lu12 O26",
"formula_reduced": "Ba4Lu6O13",
"formula_anonymous": "A4B6C13",
"energy": -365.40476733,
"energy_per_atom": -7.943581898478262,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.54276733,
"band_gap": 2.5668,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.144000Z",
"spacegroup": 45
}
]
}