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{
"id": "mp-1079169",
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"structure_string": "Ba2 Nd1 Ir1 O6\n1.0\n0.000000 4.296245 4.296245\n4.296245 0.000000 4.296245\n4.296245 4.296245 0.000000\nBa Nd Ir O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Ir\n0.730951 0.730951 0.269049 O\n0.269049 0.730951 0.269049 O\n0.730951 0.269049 0.269049 O\n0.269049 0.269049 0.730951 O\n0.730951 0.269049 0.730951 O\n0.269049 0.730951 0.730951 O\n",
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{
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"structure_string": "Ca2 La4 Mn6 O18\n1.0\n2.781055 -4.816929 0.000000\n2.781055 4.816929 0.000000\n0.000000 0.000000 13.379792\nCa La Mn O\n2 4 6 18\ndirect\n0.000000 0.000000 0.750000 Ca\n0.000000 0.000000 0.250000 Ca\n0.333333 0.666667 0.085649 La\n0.666667 0.333333 0.414351 La\n0.333333 0.666667 0.585649 La\n0.666667 0.333333 0.914351 La\n0.333333 0.666667 0.332056 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.667944 Mn\n0.333333 0.666667 0.832056 Mn\n0.000000 0.000000 0.500000 Mn\n0.666667 0.333333 0.167944 Mn\n0.769221 0.105413 0.081512 O\n0.105413 0.769221 0.418488 O\n0.431569 0.431569 0.750000 O\n0.336193 0.230779 0.081512 O\n0.663807 0.894587 0.418488 O\n0.000000 0.568431 0.750000 O\n0.894587 0.663807 0.081512 O\n0.230779 0.336193 0.418488 O\n0.568431 0.000000 0.750000 O\n0.663807 0.769221 0.918488 O\n0.000000 0.431569 0.250000 O\n0.336193 0.105413 0.581512 O\n0.105413 0.336193 0.918488 O\n0.431569 0.000000 0.250000 O\n0.769221 0.663807 0.581512 O\n0.230779 0.894587 0.918488 O\n0.568431 0.568431 0.250000 O\n0.894587 0.230779 0.581512 O\n",
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"volume": 358.4752534912385,
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"formula_full": "Ca2 La4 Mn6 O18",
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"spacegroup": 165
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{
"id": "mp-865046",
"created_at": "2022-09-04T14:42:21.528596Z",
"structure_string": "Li1 Pa1 Pt2\n1.0\n0.000000 3.350028 3.350028\n3.350028 0.000000 3.350028\n3.350028 3.350028 0.000000\nLi Pa Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
"id": "mp-1099788",
"created_at": "2022-09-04T14:42:21.900198Z",
"structure_string": "Sr2 Ca6 Mn7 Fe1 O24\n1.0\n5.425772 -5.427349 0.000000\n5.425772 5.427349 0.000000\n0.000000 0.000000 7.673094\nSr Ca Mn Fe O\n2 6 7 1 24\ndirect\n0.249837 0.249837 0.750137 Sr\n0.249837 0.249837 0.249863 Sr\n0.750092 0.249939 0.750003 Ca\n0.750098 0.750098 0.750071 Ca\n0.249939 0.750092 0.750003 Ca\n0.750092 0.249939 0.249997 Ca\n0.750098 0.750098 0.249929 Ca\n0.249939 0.750092 0.249997 Ca\n0.501207 0.998612 0.000000 Mn\n0.998612 0.501207 0.000000 Mn\n0.501127 0.501127 0.000000 Mn\n0.998558 0.998558 0.500000 Mn\n0.501085 0.998782 0.500000 Mn\n0.998782 0.501085 0.500000 Mn\n0.501225 0.501225 0.500000 Mn\n0.998655 0.998655 0.000000 Fe\n0.996678 0.996678 0.745412 O\n0.503551 0.996529 0.749178 O\n0.996529 0.503551 0.749178 O\n0.503489 0.503489 0.749724 O\n0.996678 0.996678 0.254588 O\n0.503551 0.996529 0.250822 O\n0.996529 0.503551 0.250822 O\n0.503489 0.503489 0.250276 O\n0.994414 0.254503 0.000000 O\n0.506284 0.250866 0.000000 O\n0.998770 0.745290 0.000000 O\n0.500958 0.749180 0.000000 O\n0.993672 0.250827 0.500000 O\n0.506349 0.250308 0.500000 O\n0.999270 0.749187 0.500000 O\n0.500707 0.749733 0.500000 O\n0.745290 0.998770 0.000000 O\n0.254503 0.994414 0.000000 O\n0.749180 0.500958 0.000000 O\n0.250866 0.506284 0.000000 O\n0.749187 0.999270 0.500000 O\n0.250827 0.993672 0.500000 O\n0.749733 0.500707 0.500000 O\n0.250308 0.506349 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.556776444508056,
"density_atomic": 0.08851363731644608,
"volume": 451.907764867865,
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"formula_full": "Sr2 Ca6 Mn7 Fe1 O24",
"formula_reduced": "Sr2Ca6Mn7FeO24",
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"energy": -302.65818390000004,
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"spacegroup": 38
},
{
"id": "mp-1100746",
"created_at": "2022-09-04T14:42:21.904705Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.443826 4.905260 0.000000\n-1.443826 4.905260 0.000000\n0.000000 3.085461 20.506228\nLi Mn Co O\n9 2 5 16\ndirect\n0.246926 0.246926 0.818636 Li\n0.735670 0.735670 0.945227 Li\n0.264330 0.264330 0.054773 Li\n0.753074 0.753074 0.181364 Li\n0.248921 0.248921 0.312587 Li\n0.749881 0.749881 0.441076 Li\n0.250119 0.250119 0.558924 Li\n0.751079 0.751079 0.687413 Li\n0.000000 0.000000 0.000000 Li\n0.999091 0.999091 0.751167 Mn\n0.000909 0.000909 0.248833 Mn\n0.488286 0.488286 0.886900 Co\n0.511714 0.511714 0.113100 Co\n0.500189 0.500189 0.375583 Co\n0.000000 0.000000 0.500000 Co\n0.499811 0.499811 0.624417 Co\n0.386200 0.386200 0.723142 O\n0.894286 0.894286 0.836426 O\n0.375432 0.375432 0.962371 O\n0.886038 0.886038 0.097981 O\n0.387149 0.387149 0.225314 O\n0.893649 0.893649 0.340298 O\n0.382849 0.382849 0.470311 O\n0.886003 0.886003 0.595210 O\n0.113962 0.113962 0.902019 O\n0.624568 0.624568 0.037629 O\n0.105714 0.105714 0.163574 O\n0.613800 0.613800 0.276858 O\n0.113997 0.113997 0.404790 O\n0.617151 0.617151 0.529689 O\n0.106351 0.106351 0.659702 O\n0.612851 0.612851 0.774686 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1225703",
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"structure_string": "Cu4 I3 Cl1\n1.0\n3.976947 0.000000 0.000000\n0.000000 5.594218 0.000000\n0.000000 0.000000 7.922055\nCu I Cl\n4 3 1\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.755300 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.244700 Cu\n0.500000 0.000000 0.242895 I\n0.000000 0.500000 0.500000 I\n0.500000 0.000000 0.757105 I\n0.000000 0.500000 0.000000 Cl\n",
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{
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"structure_string": "Ir6 W2\n1.0\n2.776267 -4.808636 0.000000\n2.776267 4.808636 0.000000\n0.000000 0.000000 4.434679\nIr W\n6 2\ndirect\n0.666940 0.833470 0.750000 Ir\n0.333060 0.166530 0.250000 Ir\n0.833470 0.166530 0.250000 Ir\n0.166530 0.333060 0.750000 Ir\n0.166530 0.833470 0.750000 Ir\n0.833470 0.666940 0.250000 Ir\n0.666667 0.333333 0.750000 W\n0.333333 0.666667 0.250000 W\n",
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{
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"structure_string": "Ta3 N1\n1.0\n1.516112 -2.625983 0.000000\n1.516112 2.625983 0.000000\n0.000000 0.000000 7.524137\nTa N\n3 1\ndirect\n0.000000 0.000000 0.500000 Ta\n0.333333 0.666667 0.173930 Ta\n0.666667 0.333333 0.826070 Ta\n0.000000 0.000000 0.000000 N\n",
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{
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"structure_string": "Cs2 Hg1 As1 F6\n1.0\n0.000000 4.828853 4.828853\n4.828853 0.000000 4.828853\n4.828853 4.828853 0.000000\nCs Hg As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.796640 0.203360 0.203360 F\n0.203360 0.203360 0.796640 F\n0.203360 0.796640 0.796640 F\n0.203360 0.796640 0.203360 F\n0.796640 0.203360 0.796640 F\n0.796640 0.796640 0.203360 F\n",
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{
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{
"id": "mp-1185741",
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"structure_string": "Mg17 Al11 In1\n1.0\n7.467894 5.305874 0.000000\n-7.467894 5.305874 0.000000\n0.000000 5.281319 7.535780\nMg Al In\n17 11 1\ndirect\n0.657693 0.657693 0.340531 Mg\n0.996213 0.996213 0.001364 Mg\n0.002783 0.002783 0.655728 Mg\n0.692473 0.692473 0.711870 Mg\n0.398913 0.398913 0.285185 Mg\n0.606855 0.314873 0.001327 Mg\n0.316190 0.999866 0.396056 Mg\n0.720046 0.399786 0.596815 Mg\n0.343319 0.994536 0.003227 Mg\n0.683720 0.286811 0.316662 Mg\n0.001384 0.602782 0.683588 Mg\n0.602782 0.001384 0.683588 Mg\n0.286811 0.683720 0.316662 Mg\n0.994536 0.343319 0.003227 Mg\n0.399786 0.720046 0.596815 Mg\n0.999866 0.316190 0.396056 Mg\n0.314873 0.606855 0.001327 Mg\n0.176999 0.176999 0.196794 Al\n0.814934 0.633346 0.999578 Al\n0.998863 0.812323 0.366712 Al\n0.364652 0.176740 0.629045 Al\n0.998268 0.633152 0.184778 Al\n0.183363 0.817618 0.816097 Al\n0.817618 0.183363 0.816097 Al\n0.633152 0.998268 0.184778 Al\n0.176740 0.364652 0.629045 Al\n0.812323 0.998863 0.366712 Al\n0.633346 0.814934 0.999578 Al\n0.371508 0.371508 0.820765 In\n",
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},
{
"id": "mp-1199235",
"created_at": "2022-09-04T14:42:22.428354Z",
"structure_string": "La20 Ir12\n1.0\n11.412317 0.000000 0.000000\n0.000000 11.412317 0.000000\n0.000000 0.000000 6.691331\nLa Ir\n20 12\ndirect\n0.291507 0.089664 0.382863 La\n0.291507 0.910336 0.882863 La\n0.708493 0.089664 0.882863 La\n0.708493 0.910336 0.382863 La\n0.589664 0.791507 0.882863 La\n0.589664 0.208493 0.382863 La\n0.410336 0.791507 0.382863 La\n0.410336 0.208493 0.882863 La\n0.208493 0.410336 0.617137 La\n0.208493 0.589664 0.117137 La\n0.791507 0.410336 0.117137 La\n0.791507 0.589664 0.617137 La\n0.910336 0.708493 0.117137 La\n0.910336 0.291507 0.617137 La\n0.089664 0.708493 0.617137 La\n0.089664 0.291507 0.117137 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.846129 0.153871 0.250000 Ir\n0.846129 0.846129 0.750000 Ir\n0.153871 0.153871 0.750000 Ir\n0.153871 0.846129 0.250000 Ir\n0.653871 0.346129 0.750000 Ir\n0.653871 0.653871 0.250000 Ir\n0.346129 0.346129 0.250000 Ir\n0.346129 0.653871 0.750000 Ir\n0.500000 0.000000 0.113746 Ir\n0.500000 0.000000 0.613746 Ir\n0.000000 0.500000 0.886254 Ir\n0.000000 0.500000 0.386254 Ir\n",
"nsites": 32,
"nelements": 2,
"elements": [
"La",
"Ir"
],
"chemical_system": "Ir-La",
"density": 9.688474702922635,
"density_atomic": 0.03671891260946174,
"volume": 871.485502317251,
"volume_molar": 16.4006511414181,
"formula_full": "La20 Ir12",
"formula_reduced": "La5Ir3",
"formula_anonymous": "A3B5",
"energy": -226.24864482,
"energy_per_atom": -7.070270150625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.24864482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.886000Z",
"spacegroup": 130
}
]
}