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{
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{
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{
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{
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"structure_string": "Y3 Mg2 Mn1 S8\n1.0\n6.765733 0.010133 3.901894\n2.256724 6.270941 3.915556\n-0.006685 0.012205 7.815358\nY Mg Mn S\n3 2 1 8\ndirect\n0.500013 0.500022 0.499963 Y\n0.500004 0.499991 0.999989 Y\n0.999999 0.500000 0.499983 Y\n0.875290 0.874145 0.875395 Mg\n0.124721 0.125843 0.124586 Mg\n0.499947 0.999995 0.500172 Mn\n0.731416 0.766687 0.731227 S\n0.267176 0.235168 0.730776 S\n0.254475 0.736371 0.254237 S\n0.730678 0.235106 0.267325 S\n0.745526 0.263626 0.745723 S\n0.269321 0.764897 0.732650 S\n0.268596 0.233298 0.268775 S\n0.732841 0.764846 0.269202 S\n",
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{
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"id": "mp-1233278",
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"structure_string": "Y3 Mg1 P3 O12\n1.0\n0.000000 0.000000 -6.295302\n-3.542038 -6.071238 0.000000\n-3.542038 6.071238 0.000000\nY Mg P O\n3 1 3 12\ndirect\n0.331448 0.000000 0.500000 Y\n0.668552 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.000000 Mg\n0.834857 0.000000 0.500000 P\n0.165142 0.500000 0.000000 P\n0.500000 0.500000 0.500000 P\n0.682447 0.856128 0.309785 O\n0.012485 0.443169 0.138515 O\n0.346616 0.691633 0.551197 O\n0.682447 0.143872 0.690215 O\n0.012485 0.556831 0.861486 O\n0.346616 0.308367 0.448803 O\n0.653384 0.551197 0.691633 O\n0.317553 0.309785 0.856128 O\n0.987515 0.138515 0.443169 O\n0.653384 0.448803 0.308367 O\n0.317553 0.690215 0.143872 O\n0.987515 0.861486 0.556831 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Y",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P-Y",
"density": 3.5322120188507733,
"density_atomic": 0.0701740532445739,
"volume": 270.7553450529686,
"volume_molar": 8.581719997007088,
"formula_full": "Y3 Mg1 P3 O12",
"formula_reduced": "Y3Mg(PO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -156.49435322,
"energy_per_atom": -8.236544906315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.25035322,
"band_gap": 1.3281,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.666000Z",
"spacegroup": 21
},
{
"id": "mp-1216224",
"created_at": "2022-09-04T14:42:45.163281Z",
"structure_string": "Y3 Mn2 Sb3 O14\n1.0\n5.128930 -5.128933 0.156465\n-5.128916 -0.156452 5.128910\n-0.156446 -5.128913 -5.128903\nY Mn Sb O\n3 2 3 14\ndirect\n0.999994 0.499997 0.000003 Y\n0.500006 0.000003 0.000000 Y\n0.499996 0.499997 0.500000 Y\n0.499989 0.500020 0.999986 Mn\n0.000023 0.000017 0.500006 Mn\n0.499998 0.999999 0.500000 Sb\n0.000001 0.499997 0.500002 Sb\n0.000000 0.999999 0.999999 Sb\n0.619138 0.380862 0.119144 O\n0.380860 0.619137 0.880858 O\n0.083415 0.322213 0.177788 O\n0.677786 0.916583 0.177786 O\n0.677788 0.322212 0.583416 O\n0.916584 0.677784 0.822212 O\n0.322214 0.083413 0.822215 O\n0.322214 0.677786 0.416585 O\n0.641326 0.903004 0.596991 O\n0.096993 0.358669 0.596991 O\n0.096991 0.903003 0.141327 O\n0.358671 0.096991 0.403010 O\n0.903008 0.641326 0.403010 O\n0.903006 0.096990 0.858671 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Y",
"density": 5.683734785853146,
"density_atomic": 0.07796341449914715,
"volume": 282.1836388430712,
"volume_molar": 7.724316333099901,
"formula_full": "Y3 Mn2 Sb3 O14",
"formula_reduced": "Y3Mn2Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -179.28138311,
"energy_per_atom": -8.149153777727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.32738311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.902000Z",
"spacegroup": 166
},
{
"id": "mp-1216337",
"created_at": "2022-09-04T14:41:16.989665Z",
"structure_string": "Y3 Mn3 Ga2 Ge1\n1.0\n3.513760 -6.086012 0.000000\n3.513760 6.086012 0.000000\n0.000000 0.000000 4.144456\nY Mn Ga Ge\n3 3 2 1\ndirect\n0.913095 0.665211 0.500000 Y\n0.752116 0.086905 0.500000 Y\n0.334789 0.247884 0.500000 Y\n0.562701 0.663080 0.000000 Mn\n0.100379 0.437299 0.000000 Mn\n0.336920 0.899621 0.000000 Mn\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.000000 Ge\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Mn-Y",
"density": 6.029407523330967,
"density_atomic": 0.05077384835332019,
"volume": 177.25660535659347,
"volume_molar": 11.860713645524175,
"formula_full": "Y3 Mn3 Ga2 Ge1",
"formula_reduced": "Y3Mn3Ga2Ge",
"formula_anonymous": "AB2C3D3",
"energy": -60.88268379,
"energy_per_atom": -6.764742643333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.88268379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.3159696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.412000Z",
"spacegroup": 174
}
]
}