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{
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{
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{
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{
"id": "mp-999136",
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"structure_string": "Ta1 In1 Se2\n1.0\n1.721572 -2.981850 0.000000\n1.721572 2.981850 0.000000\n0.000000 0.000000 9.486184\nTa In Se\n1 1 2\ndirect\n0.333333 0.666667 0.500000 Ta\n0.666667 0.333333 0.000000 In\n0.666667 0.333333 0.677506 Se\n0.666667 0.333333 0.322494 Se\n",
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{
"id": "mp-1225251",
"created_at": "2022-09-04T14:42:24.938385Z",
"structure_string": "Eu2 Ag2 Sn2\n1.0\n2.455245 5.733725 0.000000\n-2.455245 5.733725 0.000000\n0.000000 5.264794 5.772387\nEu Ag Sn\n2 2 2\ndirect\n0.535494 0.535494 0.711347 Eu\n0.464506 0.464506 0.288653 Eu\n0.164665 0.164665 0.288922 Ag\n0.835335 0.835335 0.711078 Ag\n0.833148 0.833148 0.118749 Sn\n0.166852 0.166852 0.881251 Sn\n",
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"formula_full": "Eu2 Ag2 Sn2",
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{
"id": "mp-1214637",
"created_at": "2022-09-04T14:39:12.685080Z",
"structure_string": "Ba6 Co2 Ir4 O18\n1.0\n2.925596 -5.067281 0.000000\n2.925596 5.067281 0.000000\n0.000000 0.000000 14.470565\nBa Co Ir O\n6 2 4 18\ndirect\n0.333333 0.666667 0.087848 Ba\n0.666667 0.333333 0.912152 Ba\n0.666667 0.333333 0.587848 Ba\n0.333333 0.666667 0.412152 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.654897 Ir\n0.666667 0.333333 0.345103 Ir\n0.666667 0.333333 0.154897 Ir\n0.333333 0.666667 0.845103 Ir\n0.514531 0.029061 0.250000 O\n0.485469 0.970939 0.750000 O\n0.970939 0.485469 0.250000 O\n0.029061 0.514531 0.750000 O\n0.514531 0.485469 0.250000 O\n0.485469 0.514531 0.750000 O\n0.169425 0.338850 0.581845 O\n0.830575 0.661150 0.418155 O\n0.661150 0.830575 0.581845 O\n0.830575 0.661150 0.081845 O\n0.338850 0.169425 0.418155 O\n0.169425 0.338850 0.918155 O\n0.169425 0.830575 0.581845 O\n0.338850 0.169425 0.081845 O\n0.830575 0.169425 0.418155 O\n0.661150 0.830575 0.918155 O\n0.830575 0.169425 0.081845 O\n0.169425 0.830575 0.918155 O\n",
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"formula_full": "Ba6 Co2 Ir4 O18",
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{
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"structure_string": "U1 Cd1 O4\n1.0\n3.489082 -3.614877 0.000000\n3.489082 3.614877 0.000000\n0.000000 0.000000 3.526784\nU Cd O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Cd\n0.282917 0.282917 0.000000 O\n0.175884 0.824116 0.500000 O\n0.717083 0.717083 0.000000 O\n0.824116 0.175884 0.500000 O\n",
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{
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"structure_string": "Sm1 Fe12\n1.0\n-4.504132 4.504132 2.170450\n4.504132 -4.504132 2.170450\n4.504132 4.504132 -2.170450\nSm Fe\n1 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.261389 0.500000 0.761389 Fe\n0.500000 0.261389 0.761389 Fe\n0.738611 0.500000 0.238611 Fe\n0.500000 0.738611 0.238611 Fe\n0.225097 0.225097 0.450194 Fe\n0.774903 0.225097 0.000000 Fe\n0.774903 0.774903 0.549806 Fe\n0.225097 0.774903 0.000000 Fe\n0.365529 0.000000 0.365529 Fe\n0.000000 0.365529 0.365529 Fe\n0.634471 0.000000 0.634471 Fe\n0.000000 0.634471 0.634471 Fe\n",
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{
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{
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"structure_string": "Tb11 O20\n1.0\n6.595996 0.000000 0.000000\n-1.026368 6.569830 0.000000\n-0.516282 -0.928726 10.244655\nTb O\n11 20\ndirect\n0.000000 0.000000 0.000000 Tb\n0.585622 0.288314 0.084589 Tb\n0.414378 0.711686 0.915411 Tb\n0.087848 0.581059 0.183633 Tb\n0.912152 0.418941 0.816367 Tb\n0.187255 0.088749 0.383717 Tb\n0.812745 0.911251 0.616283 Tb\n0.647292 0.840651 0.262593 Tb\n0.352708 0.159349 0.737407 Tb\n0.724908 0.368523 0.438530 Tb\n0.275092 0.631477 0.561470 Tb\n0.660342 0.937583 0.046788 O\n0.339658 0.062417 0.953212 O\n0.678559 0.225441 0.650698 O\n0.321441 0.774559 0.349302 O\n0.837984 0.059648 0.425821 O\n0.162016 0.940352 0.574179 O\n0.593677 0.437418 0.886373 O\n0.406323 0.562582 0.113627 O\n0.927127 0.316159 0.039868 O\n0.072873 0.683841 0.960132 O\n0.590217 0.689703 0.465282 O\n0.409783 0.310297 0.534718 O\n0.756786 0.525571 0.246165 O\n0.243214 0.474429 0.753835 O\n0.990061 0.096093 0.794290 O\n0.009939 0.903907 0.205710 O\n0.504805 0.849110 0.723992 O\n0.495195 0.150890 0.276008 O\n0.093337 0.412858 0.378566 O\n0.906663 0.587142 0.621434 O\n",
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{
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"structure_string": "Gd1 Te1\n1.0\n0.000000 3.126858 3.126858\n3.126858 0.000000 3.126858\n3.126858 3.126858 0.000000\nGd Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Te\n",
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{
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"structure_string": "Nb8 Fe2 Si2\n1.0\n6.194827 0.000000 0.000000\n0.000000 6.194827 0.000000\n0.000000 0.000000 5.096232\nNb Fe Si\n8 2 2\ndirect\n0.152864 0.331538 0.000000 Nb\n0.331538 0.847136 0.000000 Nb\n0.847136 0.668462 0.000000 Nb\n0.668462 0.847136 0.500000 Nb\n0.152864 0.668462 0.500000 Nb\n0.847136 0.331538 0.500000 Nb\n0.668462 0.152864 0.000000 Nb\n0.331538 0.152864 0.500000 Nb\n0.000000 0.000000 0.750000 Fe\n0.000000 0.000000 0.250000 Fe\n0.500000 0.500000 0.750000 Si\n0.500000 0.500000 0.250000 Si\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.08140028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.457000Z",
"spacegroup": 124
}
]
}