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{
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{
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"created_at": "2022-09-04T14:40:56.358791Z",
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{
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"created_at": "2022-09-04T14:41:25.506713Z",
"structure_string": "Eu2 Ag2 Sb2\n1.0\n2.400796 -4.158301 0.000000\n2.400796 4.158301 0.000000\n0.000000 0.000000 8.286829\nEu Ag Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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{
"id": "mp-1183587",
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"structure_string": "Cd3 As1\n1.0\n-2.262266 2.262266 4.364764\n2.262266 -2.262266 4.364764\n2.262266 2.262266 -4.364764\nCd As\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 As\n",
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{
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"created_at": "2022-09-04T14:44:30.113472Z",
"structure_string": "Zr2 Mn2 Ni2\n1.0\n-3.535195 0.003962 -3.544361\n3.535195 -3.544361 0.003962\n-3.535195 -3.544361 0.003962\nZr Mn Ni\n2 2 2\ndirect\n0.500000 0.748717 0.751283 Zr\n0.000000 0.001283 0.998717 Zr\n0.750000 0.375000 0.875000 Mn\n0.250000 0.375000 0.375000 Mn\n0.250000 0.875000 0.375000 Ni\n0.750000 0.375000 0.375000 Ni\n",
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{
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{
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"structure_string": "Ba2 Fe10 Bi8 O30\n1.0\n2.825974 9.513265 0.000000\n-2.825974 9.513265 0.000000\n0.000000 6.860369 12.034234\nBa Fe Bi O\n2 10 8 30\ndirect\n0.377612 0.390260 0.151557 Ba\n0.390260 0.377612 0.651557 Ba\n0.574065 0.584049 0.104929 Fe\n0.382339 0.388999 0.897751 Fe\n0.183901 0.178244 0.707206 Fe\n0.990791 0.982842 0.504691 Fe\n0.782585 0.780915 0.306891 Fe\n0.982842 0.990791 0.004691 Fe\n0.780915 0.782585 0.806891 Fe\n0.584049 0.574065 0.604929 Fe\n0.388999 0.382339 0.397751 Fe\n0.178244 0.183901 0.207206 Fe\n0.205387 0.196694 0.957884 Bi\n0.016886 0.993633 0.749459 Bi\n0.813670 0.804013 0.541599 Bi\n0.596372 0.614041 0.349108 Bi\n0.804013 0.813670 0.041599 Bi\n0.614041 0.596372 0.849108 Bi\n0.196694 0.205387 0.457884 Bi\n0.993633 0.016886 0.249459 Bi\n0.742836 0.603401 0.451900 O\n0.906888 0.835889 0.650243 O\n0.144402 0.999631 0.848771 O\n0.334628 0.209528 0.056274 O\n0.553767 0.401871 0.250527 O\n0.437088 0.988484 0.290492 O\n0.665749 0.166111 0.471089 O\n0.838904 0.387043 0.691020 O\n0.051350 0.571367 0.886097 O\n0.231244 0.816538 0.081310 O\n0.932887 0.522640 0.232967 O\n0.147984 0.705709 0.439718 O\n0.325320 0.926531 0.632185 O\n0.546814 0.101653 0.848140 O\n0.746459 0.327986 0.022193 O\n0.101653 0.546814 0.348140 O\n0.327986 0.746459 0.522193 O\n0.522640 0.932887 0.732967 O\n0.705709 0.147984 0.939718 O\n0.926531 0.325320 0.132185 O\n0.571367 0.051350 0.386097 O\n0.816538 0.231244 0.581310 O\n0.988484 0.437088 0.790492 O\n0.166111 0.665749 0.971089 O\n0.387043 0.838904 0.191020 O\n0.835889 0.906888 0.150243 O\n0.999631 0.144402 0.348771 O\n0.209528 0.334628 0.556274 O\n0.401871 0.553767 0.750527 O\n0.603401 0.742836 0.951900 O\n",
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{
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"structure_string": "Ce8 Ni2\n1.0\n0.000000 5.120005 5.120005\n5.120005 0.000000 5.120005\n5.120005 5.120005 0.000000\nCe Ni\n8 2\ndirect\n0.392067 0.392067 0.392067 Ce\n0.392067 0.392067 0.823799 Ce\n0.392067 0.823799 0.392067 Ce\n0.857933 0.857933 0.426201 Ce\n0.857933 0.857933 0.857933 Ce\n0.823799 0.392067 0.392067 Ce\n0.857933 0.426201 0.857933 Ce\n0.426201 0.857933 0.857933 Ce\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.17836804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3421546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.843000Z",
"spacegroup": 227
},
{
"id": "mp-1191488",
"created_at": "2022-09-04T14:41:07.897170Z",
"structure_string": "Ba4 Ge8 Pd10\n1.0\n5.576211 -7.187189 0.000000\n5.576211 7.187189 0.000000\n0.000000 0.000000 5.935234\nBa Ge Pd\n4 8 10\ndirect\n0.357703 0.642297 0.035125 Ba\n0.642297 0.357703 0.964875 Ba\n0.142297 0.857703 0.535125 Ba\n0.857703 0.142297 0.464875 Ba\n0.955933 0.707442 0.058037 Ge\n0.707442 0.955933 0.941963 Ge\n0.207442 0.455933 0.558037 Ge\n0.455933 0.207442 0.441963 Ge\n0.044067 0.292558 0.941963 Ge\n0.292558 0.044067 0.058037 Ge\n0.792558 0.544067 0.441963 Ge\n0.544067 0.792558 0.558037 Ge\n0.022858 0.477142 0.250000 Pd\n0.477142 0.022858 0.750000 Pd\n0.977142 0.522858 0.750000 Pd\n0.522858 0.977142 0.250000 Pd\n0.226592 0.273408 0.250000 Pd\n0.273408 0.226592 0.750000 Pd\n0.773408 0.726592 0.750000 Pd\n0.726592 0.773408 0.250000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Pd"
],
"chemical_system": "Ba-Ge-Pd",
"density": 7.66026700006535,
"density_atomic": 0.04624412589693586,
"volume": 475.7360977917786,
"volume_molar": 13.022498843250983,
"formula_full": "Ba4 Ge8 Pd10",
"formula_reduced": "Ba2Ge4Pd5",
"formula_anonymous": "A2B4C5",
"energy": -111.36001185,
"energy_per_atom": -5.0618187204545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.36001185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.280000Z",
"spacegroup": 64
}
]
}