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{
"id": "mp-769809",
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{
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{
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"structure_string": "Gd6 W1 O12\n1.0\n4.291367 -4.990767 0.000000\n4.291367 4.990767 0.000000\n-1.512786 0.000000 6.405861\nGd W O\n6 1 12\ndirect\n0.856529 0.389308 0.687468 Gd\n0.610692 0.312532 0.143471 Gd\n0.312532 0.143471 0.610692 Gd\n0.687468 0.856529 0.389308 Gd\n0.389308 0.687468 0.856529 Gd\n0.143471 0.610692 0.312532 Gd\n0.000000 0.000000 0.000000 W\n0.926494 0.032214 0.706407 O\n0.967786 0.293593 0.073506 O\n0.591478 0.177167 0.434173 O\n0.822833 0.565827 0.408522 O\n0.293593 0.073506 0.967786 O\n0.565827 0.408522 0.822833 O\n0.434173 0.591478 0.177167 O\n0.706407 0.926494 0.032214 O\n0.177167 0.434173 0.591478 O\n0.408522 0.822833 0.565827 O\n0.032214 0.706407 0.926494 O\n0.073506 0.967786 0.293593 O\n",
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{
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"density_atomic": 0.07095313999560686,
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"formula_full": "Gd12 Ta4 O28",
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"spacegroup": 62
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{
"id": "mp-1025268",
"created_at": "2022-09-04T14:39:32.849575Z",
"structure_string": "Pu2 W2 C3\n1.0\n1.642238 5.991732 0.000000\n-1.642238 5.991732 0.000000\n0.000000 2.260967 5.230076\nPu W C\n2 2 3\ndirect\n0.605643 0.605643 0.190919 Pu\n0.394357 0.394357 0.809081 Pu\n0.843703 0.843703 0.326788 W\n0.156297 0.156297 0.673212 W\n0.749258 0.749258 0.744039 C\n0.250742 0.250742 0.255961 C\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Gd6 Ta2 O14\n1.0\n-6.460409 0.000000 0.000000\n0.827609 6.515792 0.000000\n-0.029939 -2.229990 -7.339460\nGd Ta O\n6 2 14\ndirect\n0.740179 0.464430 0.115688 Gd\n0.736201 0.456577 0.609320 Gd\n0.545237 0.992030 0.749940 Gd\n0.454763 0.007970 0.250060 Gd\n0.263799 0.543423 0.390680 Gd\n0.259821 0.535570 0.884312 Gd\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.711167 0.067460 0.483214 O\n0.923755 0.682021 0.951663 O\n0.710558 0.068982 0.049469 O\n0.927956 0.674510 0.392509 O\n0.916399 0.953990 0.737971 O\n0.559093 0.349067 0.834333 O\n0.543968 0.363093 0.341824 O\n0.456032 0.636907 0.658176 O\n0.440907 0.650933 0.165667 O\n0.083601 0.046010 0.262029 O\n0.072044 0.325490 0.607491 O\n0.289442 0.931018 0.950531 O\n0.076245 0.317979 0.048337 O\n0.288833 0.932540 0.516786 O\n",
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{
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{
"id": "mp-1192794",
"created_at": "2022-09-04T14:48:11.730902Z",
"structure_string": "Gd16 In4 Ir4\n1.0\n0.000000 6.916641 6.916641\n6.916641 0.000000 6.916641\n6.916641 6.916641 0.000000\nGd In Ir\n16 4 4\ndirect\n0.439275 0.439275 0.060725 Gd\n0.060725 0.439275 0.060725 Gd\n0.439275 0.060725 0.060725 Gd\n0.060725 0.060725 0.439275 Gd\n0.439275 0.060725 0.439275 Gd\n0.060725 0.439275 0.439275 Gd\n0.809021 0.809021 0.190979 Gd\n0.190979 0.809021 0.190979 Gd\n0.809021 0.190979 0.190979 Gd\n0.190979 0.190979 0.809021 Gd\n0.809021 0.190979 0.809021 Gd\n0.190979 0.809021 0.809021 Gd\n0.651621 0.651621 0.045138 Gd\n0.651621 0.045138 0.651621 Gd\n0.045138 0.651621 0.651621 Gd\n0.651621 0.651621 0.651621 Gd\n0.417688 0.417688 0.746935 In\n0.417688 0.746935 0.417688 In\n0.746935 0.417688 0.417688 In\n0.417688 0.417688 0.417688 In\n0.859081 0.859081 0.422756 Ir\n0.859081 0.422756 0.859081 Ir\n0.422756 0.859081 0.859081 Ir\n0.859081 0.859081 0.859081 Ir\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Gd",
"In",
"Ir"
],
"chemical_system": "Gd-In-Ir",
"density": 9.394755392411005,
"density_atomic": 0.03626565634730737,
"volume": 661.7831418838208,
"volume_molar": 16.605630137580917,
"formula_full": "Gd16 In4 Ir4",
"formula_reduced": "Gd4InIr",
"formula_anonymous": "ABC4",
"energy": -285.36506475,
"energy_per_atom": -11.890211031249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.36506475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.8791115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.705000Z",
"spacegroup": 216
},
{
"id": "mp-1227015",
"created_at": "2022-09-04T14:43:00.462937Z",
"structure_string": "Ce1 Pu4\n1.0\n13.265170 -1.645319 0.000000\n13.265170 1.645319 0.000000\n13.061096 0.000000 2.842460\nCe Pu\n1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.597426 0.597426 0.597426 Pu\n0.199192 0.199192 0.199192 Pu\n0.800808 0.800808 0.800808 Pu\n0.402574 0.402574 0.402574 Pu\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ce",
"Pu"
],
"chemical_system": "Ce-Pu",
"density": 14.937266894759448,
"density_atomic": 0.04029792774273275,
"volume": 124.07585898512339,
"volume_molar": 14.944045754526476,
"formula_full": "Ce1 Pu4",
"formula_reduced": "CePu4",
"formula_anonymous": "AB4",
"energy": -59.47281216,
"energy_per_atom": -11.894562431999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.47281216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.3815887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.236000Z",
"spacegroup": 166
}
]
}