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{
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{
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{
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"structure_string": "Rb6 Fe2 O5\n1.0\n6.032441 3.649765 0.000000\n-6.032441 3.649765 0.000000\n0.000000 0.524697 7.085116\nRb Fe O\n6 2 5\ndirect\n0.209570 0.788582 0.003716 Rb\n0.242773 0.755625 0.497709 Rb\n0.360895 0.360895 0.825021 Rb\n0.648001 0.648001 0.180405 Rb\n0.755625 0.242773 0.497709 Rb\n0.788582 0.209570 0.003716 Rb\n0.188125 0.188125 0.305962 Fe\n0.794650 0.794650 0.671184 Fe\n0.164836 0.437691 0.228535 O\n0.568346 0.840657 0.778827 O\n0.437691 0.164836 0.228535 O\n0.941750 0.941750 0.430855 O\n0.840657 0.568346 0.778827 O\n",
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{
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{
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"structure_string": "Na12 P4 O48\n1.0\n6.329385 0.000000 0.000000\n1.373073 11.316693 0.000000\n2.151168 3.172728 15.333502\nNa P O\n12 4 48\ndirect\n0.219467 0.517987 0.987120 Na\n0.780533 0.482013 0.012880 Na\n0.105436 0.389126 0.210663 Na\n0.894564 0.610874 0.789337 Na\n0.925476 0.679107 0.359993 Na\n0.074524 0.320893 0.640007 Na\n0.278715 0.060349 0.799588 Na\n0.721285 0.939651 0.200412 Na\n0.351209 0.906170 0.429168 Na\n0.648791 0.093830 0.570832 Na\n0.289268 0.128753 0.040655 Na\n0.710732 0.871247 0.959345 Na\n0.143526 0.816977 0.841287 P\n0.856474 0.183023 0.158713 P\n0.474169 0.710937 0.339625 P\n0.525831 0.289063 0.660375 P\n0.198505 0.697629 0.905840 O\n0.801495 0.302371 0.094160 O\n0.955311 0.798752 0.791488 O\n0.044689 0.201248 0.208512 O\n0.051540 0.922591 0.889840 O\n0.948460 0.077409 0.110160 O\n0.335619 0.857518 0.776178 O\n0.664381 0.142482 0.223822 O\n0.604482 0.590732 0.356141 O\n0.395518 0.409268 0.643859 O\n0.601756 0.819106 0.334833 O\n0.398244 0.180894 0.665167 O\n0.410338 0.720431 0.230653 O\n0.589662 0.279569 0.769347 O\n0.248682 0.726146 0.386209 O\n0.751318 0.273854 0.613791 O\n0.126199 0.726536 0.612458 O\n0.873801 0.273464 0.387542 O\n0.349406 0.974648 0.950182 O\n0.650594 0.025352 0.049818 O\n0.396942 0.537632 0.155431 O\n0.603058 0.462368 0.844569 O\n0.565092 0.881115 0.561146 O\n0.434908 0.118885 0.438854 O\n0.777997 0.576610 0.545302 O\n0.222003 0.423390 0.454698 O\n0.956941 0.008014 0.650300 O\n0.043059 0.991986 0.349700 O\n0.063679 0.315085 0.888792 O\n0.936321 0.684915 0.111208 O\n0.071431 0.809499 0.551988 O\n0.928569 0.190501 0.448012 O\n0.564660 0.790696 0.622699 O\n0.435340 0.209304 0.377301 O\n0.542764 0.402861 0.918292 O\n0.457236 0.597139 0.081708 O\n0.059812 0.281165 0.814808 O\n0.940188 0.718835 0.185192 O\n0.527211 0.188969 0.832264 O\n0.472789 0.811031 0.167736 O\n0.181682 0.322862 0.076931 O\n0.818318 0.677138 0.923069 O\n0.140798 0.020471 0.612999 O\n0.859202 0.979529 0.387001 O\n0.146085 0.463553 0.384996 O\n0.853915 0.536447 0.615004 O\n0.958584 0.562822 0.115960 O\n0.041416 0.437178 0.884040 O\n",
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"total_magnetization": 0.0012208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.242000Z",
"spacegroup": 166
},
{
"id": "mp-1273218",
"created_at": "2022-09-04T14:43:09.148915Z",
"structure_string": "Sr2 La2 Mn2 Ru2 O12\n1.0\n4.895595 -0.017721 2.733275\n-3.385351 4.709247 5.712390\n-1.627309 -4.648364 2.873735\nSr La Mn Ru O\n2 2 2 2 12\ndirect\n0.491733 0.244511 0.001161 Sr\n0.991743 0.744506 0.501144 Sr\n0.492278 0.743784 0.001208 La\n0.992284 0.243787 0.501188 La\n0.495882 0.995365 0.500258 Mn\n0.995915 0.495353 0.000103 Mn\n0.497938 0.497897 0.500560 Ru\n0.997917 0.997860 0.000563 Ru\n0.706335 0.546919 0.777831 O\n0.206340 0.046927 0.277840 O\n0.790224 0.462600 0.307276 O\n0.290195 0.962601 0.807317 O\n0.004861 0.241220 0.916471 O\n0.504861 0.741207 0.416463 O\n0.994782 0.760170 0.063756 O\n0.494804 0.260227 0.563732 O\n0.228761 0.536025 0.711328 O\n0.728739 0.036032 0.211360 O\n0.297191 0.471499 0.220205 O\n0.797220 0.971505 0.720238 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Ru",
"O"
],
"chemical_system": "La-Mn-O-Ru-Sr",
"density": 6.107814788364617,
"density_atomic": 0.07686482966117687,
"volume": 260.1970249353413,
"volume_molar": 7.834715547469275,
"formula_full": "Sr2 La2 Mn2 Ru2 O12",
"formula_reduced": "SrLaMnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -161.46743101,
"energy_per_atom": -8.073371550500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.88743101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.554000Z",
"spacegroup": 1
}
]
}