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{
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{
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{
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"structure_string": "Ba2 Ca2 Ce2 Hf2 O12\n1.0\n5.949411 0.001665 -0.016191\n0.000066 6.010817 -0.015207\n-0.023820 -0.022350 8.497271\nBa Ca Ce Hf O\n2 2 2 2 12\ndirect\n0.506053 0.529522 0.250191 Ba\n0.493947 0.470478 0.749809 Ba\n0.992978 0.036012 0.252721 Ca\n0.007022 0.963988 0.747279 Ca\n-0.000000 0.500000 -0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.500000 -0.000000 -0.000000 Hf\n-0.000000 0.500000 0.500000 Hf\n0.215751 0.195238 0.939466 O\n0.280470 0.702952 0.526988 O\n0.784249 0.804762 0.060534 O\n0.719530 0.297048 0.473012 O\n0.296950 0.720580 0.967654 O\n0.190684 0.211548 0.557301 O\n0.703050 0.279420 0.032346 O\n0.809316 0.788452 0.442699 O\n0.397072 0.003469 0.239351 O\n0.061811 0.437696 0.260321 O\n0.602928 0.996531 0.760649 O\n0.938189 0.562304 0.739679 O\n",
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{
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"structure_string": "Ba1 La1 Mn1 Mo1 O6\n1.0\n0.000000 4.108768 4.108768\n4.108768 0.000000 4.108768\n4.108768 4.108768 0.000000\nBa La Mn Mo O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mo\n0.741731 0.258269 0.741731 O\n0.741731 0.258269 0.258269 O\n0.258269 0.258269 0.741731 O\n0.741731 0.741731 0.258269 O\n0.258269 0.741731 0.258269 O\n0.258269 0.741731 0.741731 O\n",
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{
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"created_at": "2022-09-04T14:44:09.670816Z",
"structure_string": "Ca1 Eu1 Mg1 Nb1 O6\n1.0\n-0.000000 -3.992380 -3.992380\n3.992380 -0.000000 -3.992380\n3.992380 -3.992380 0.000000\nCa Eu Mg Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n0.748704 0.251296 0.251296 O\n0.251296 0.748704 0.748704 O\n0.748704 0.251296 0.748704 O\n0.251296 0.748704 0.251296 O\n0.748704 0.748704 0.251296 O\n0.251296 0.251296 0.748704 O\n",
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"formula_full": "Ca1 Eu1 Mg1 Nb1 O6",
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{
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"created_at": "2022-09-04T14:45:07.780365Z",
"structure_string": "Ca1 Ce1 Eu1 Ge1 O6\n1.0\n-0.000000 -4.149840 -4.149840\n4.149840 -0.000000 -4.149840\n4.149840 -4.149840 -0.000000\nCa Ce Eu Ge O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Ge\n0.728648 0.271352 0.271352 O\n0.271352 0.728648 0.728648 O\n0.728648 0.271352 0.728648 O\n0.271352 0.728648 0.271352 O\n0.728648 0.728648 0.271352 O\n0.271352 0.271352 0.728648 O\n",
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{
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"structure_string": "Ca2 La2 Mn2 Ru2 O12\n1.0\n5.558990 0.000000 -0.025136\n0.000000 5.716248 0.000000\n0.011592 0.000000 7.921449\nCa La Mn Ru O\n2 2 2 2 12\ndirect\n0.484636 0.555665 0.250358 Ca\n0.984636 0.944335 0.750358 Ca\n0.011441 0.046832 0.250735 La\n0.511441 0.453168 0.750735 La\n0.000370 0.501610 0.499487 Mn\n0.500370 0.998390 0.999487 Mn\n0.000164 0.500753 0.000804 Ru\n0.500164 0.999247 0.500804 Ru\n0.093839 0.533439 0.759612 O\n0.196264 0.785322 0.052854 O\n0.216564 0.798612 0.449822 O\n0.288876 0.305935 0.050888 O\n0.309562 0.286828 0.445884 O\n0.398284 0.030477 0.739555 O\n0.593839 0.966561 0.259612 O\n0.696264 0.714678 0.552854 O\n0.716564 0.701388 0.949822 O\n0.788876 0.194065 0.550888 O\n0.809562 0.213172 0.945884 O\n0.898284 0.469523 0.239555 O\n",
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"structure_string": "Ba1 Sr1 Ca1 W1 O6\n1.0\n-0.000000 -4.317200 -4.317200\n4.317200 0.000000 -4.317200\n4.317200 -4.317200 -0.000000\nBa Sr Ca W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n-0.000000 -0.000000 -0.000000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 W\n0.725626 0.274374 0.274374 O\n0.274374 0.725626 0.725626 O\n0.725626 0.274374 0.725626 O\n0.274374 0.725626 0.274374 O\n0.725626 0.725626 0.274374 O\n0.274374 0.274374 0.725626 O\n",
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{
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"structure_string": "K1 Ca1 In1 W1 O6\n1.0\n0.000000 -4.088485 -4.088485\n4.088485 0.000000 -4.088485\n4.088485 -4.088485 0.000000\nK Ca In W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 W\n0.737612 0.262388 0.262388 O\n0.262388 0.737612 0.737612 O\n0.737612 0.262388 0.737612 O\n0.262388 0.737612 0.262388 O\n0.737612 0.737612 0.262388 O\n0.262388 0.262388 0.737612 O\n",
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"id": "mp-1519332",
"created_at": "2022-09-04T14:43:58.356775Z",
"structure_string": "Eu1 Mn1 Sn1 W1 O6\n1.0\n0.000000 -4.076412 -4.076412\n4.076412 -0.000000 -4.076412\n4.076412 -4.076412 0.000000\nEu Mn Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.738800 0.261200 0.261200 O\n0.261200 0.738800 0.738800 O\n0.738800 0.261200 0.738800 O\n0.261200 0.738800 0.261200 O\n0.738800 0.738800 0.261200 O\n0.261200 0.261200 0.738800 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Eu",
"Mn",
"Sn",
"W",
"O"
],
"chemical_system": "Eu-Mn-O-Sn-W",
"density": 7.420993578265805,
"density_atomic": 0.07381349855943022,
"volume": 135.47657535767118,
"volume_molar": 8.158590064866432,
"formula_full": "Eu1 Mn1 Sn1 W1 O6",
"formula_reduced": "EuMnSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -88.41106233,
"energy_per_atom": -8.841106233,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.18306233,
"band_gap": 0.1532999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.698000Z",
"spacegroup": 216
}
]
}