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{
"id": "mp-778606",
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"spacegroup": 14
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{
"id": "mp-13430",
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{
"id": "mp-1028241",
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"structure_string": "Mg14 Al1 Mo1\n1.0\n6.258796 0.000000 -0.000000\n-3.129398 5.420275 -0.000000\n-0.000000 0.000000 9.971145\nMg Al Mo\n14 1 1\ndirect\n0.166622 0.833311 0.125000 Mg\n0.167746 0.833873 0.625000 Mg\n0.666689 0.333378 0.125000 Mg\n0.666127 0.332254 0.625000 Mg\n0.666689 0.833311 0.125000 Mg\n0.666127 0.833873 0.625000 Mg\n0.325959 0.174041 0.379458 Mg\n0.325959 0.174041 0.870542 Mg\n0.325959 0.651918 0.379458 Mg\n0.325959 0.651918 0.870542 Mg\n0.848082 0.174041 0.379458 Mg\n0.848082 0.174041 0.870542 Mg\n0.833333 0.666667 0.375963 Mg\n0.833333 0.666667 0.874037 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Mo\n",
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"elements": [
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{
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"structure_string": "Yb1 Cu5\n1.0\n2.484211 -4.302780 0.000000\n2.484211 4.302780 0.000000\n0.000000 0.000000 4.084341\nYb Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n",
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{
"id": "mp-20453",
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"structure_string": "Ti1 Co1 Sn1\n1.0\n0.000000 3.062102 3.062102\n3.062102 0.000000 3.062102\n3.062102 3.062102 0.000000\nTi Co Sn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Sn\n",
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{
"id": "mp-1023248",
"created_at": "2022-09-04T14:42:00.337640Z",
"structure_string": "Ce1 Mg6 Mn1\n1.0\n6.631559 0.551983 0.000000\n-2.837748 4.915124 0.000000\n0.000000 0.000000 5.081520\nCe Mg Mn\n1 6 1\ndirect\n0.135890 0.817945 0.250000 Ce\n0.639730 0.320261 0.250000 Mg\n0.639730 0.819469 0.250000 Mg\n0.343484 0.179024 0.750000 Mg\n0.343484 0.664461 0.750000 Mg\n0.906365 0.203183 0.750000 Mg\n0.818463 0.659232 0.750000 Mg\n0.172853 0.336426 0.250000 Mn\n",
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{
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{
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{
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{
"id": "mp-1022032",
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"structure_string": "Mg12 Co2 Bi2\n1.0\n4.866148 0.000000 0.000000\n0.000000 6.382801 0.000000\n0.000000 0.000000 10.864511\nMg Co Bi\n12 2 2\ndirect\n0.500000 0.247077 0.584275 Mg\n0.500000 0.752923 0.584275 Mg\n0.000000 0.273116 0.414211 Mg\n0.000000 0.726884 0.414211 Mg\n0.000000 0.000000 0.675131 Mg\n0.000000 0.000000 0.159689 Mg\n0.500000 0.747077 0.084275 Mg\n0.500000 0.252923 0.084275 Mg\n0.000000 0.773116 0.914211 Mg\n0.000000 0.226884 0.914211 Mg\n0.000000 0.500000 0.175131 Mg\n0.000000 0.500000 0.659689 Mg\n0.500000 0.000000 0.835123 Co\n0.500000 0.500000 0.335123 Co\n0.500000 0.000000 0.333087 Bi\n0.500000 0.500000 0.833087 Bi\n",
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{
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{
"id": "mp-1218945",
"created_at": "2022-09-04T14:42:00.536007Z",
"structure_string": "Sr20 P12 Br3 Cl1 O48\n1.0\n10.106102 0.000000 0.000000\n5.052652 11.365075 0.000000\n5.052662 2.114134 11.166719\nSr P Br Cl O\n20 12 3 1 48\ndirect\n0.666870 0.582379 0.084283 Sr\n0.666479 0.082358 0.584333 Sr\n0.333433 0.665647 0.667584 Sr\n0.333217 0.165716 0.167699 Sr\n0.333130 0.417621 0.915717 Sr\n0.333521 0.917642 0.415667 Sr\n0.666567 0.334353 0.332416 Sr\n0.666783 0.834284 0.832301 Sr\n0.995965 0.254541 0.006588 Sr\n0.995551 0.756706 0.506767 Sr\n0.740917 0.622814 0.372801 Sr\n0.742968 0.121901 0.874020 Sr\n0.263444 0.495426 0.245498 Sr\n0.261197 0.995442 0.747479 Sr\n0.004035 0.745459 0.993412 Sr\n0.004449 0.243294 0.493233 Sr\n0.259083 0.377186 0.627199 Sr\n0.257032 0.878099 0.125980 Sr\n0.736556 0.504574 0.754502 Sr\n0.738803 0.004558 0.252521 Sr\n0.590824 0.311451 0.061360 P\n0.590583 0.811610 0.561404 P\n0.036411 0.420401 0.170184 P\n0.036377 0.920456 0.670371 P\n0.373046 0.143196 0.893124 P\n0.372807 0.643323 0.393099 P\n0.409176 0.688549 0.938640 P\n0.409417 0.188390 0.438596 P\n0.963589 0.579599 0.829816 P\n0.963623 0.079544 0.329629 P\n0.626954 0.856804 0.106876 P\n0.627193 0.356677 0.606901 P\n0.000000 0.500000 0.500000 Br\n0.000011 0.750783 0.249219 Br\n0.999989 0.249217 0.750781 Br\n0.000000 0.000000 0.000000 Cl\n0.641502 0.346559 0.922403 O\n0.641499 0.846683 0.422367 O\n0.089460 0.532914 0.108610 O\n0.089477 0.032851 0.608705 O\n0.269051 0.256788 0.832724 O\n0.268996 0.756892 0.332506 O\n0.357692 0.827668 0.903906 O\n0.358646 0.327451 0.403493 O\n0.910423 0.641272 0.717336 O\n0.910769 0.140705 0.216942 O\n0.731483 0.917243 0.993506 O\n0.731008 0.417215 0.493250 O\n0.358498 0.653441 0.077597 O\n0.358501 0.153317 0.577633 O\n0.910540 0.467086 0.891390 O\n0.910523 0.967149 0.391295 O\n0.730949 0.743212 0.167276 O\n0.731004 0.243108 0.667494 O\n0.642308 0.172332 0.096094 O\n0.641354 0.672549 0.596507 O\n0.089577 0.358728 0.282664 O\n0.089231 0.859295 0.783058 O\n0.268517 0.082757 0.006494 O\n0.268992 0.582785 0.506750 O\n0.412009 0.356531 0.106824 O\n0.411671 0.856997 0.607019 O\n0.124316 0.330828 0.080854 O\n0.124608 0.830865 0.581149 O\n0.463875 0.186983 0.937338 O\n0.463503 0.687330 0.437287 O\n0.587991 0.643469 0.893176 O\n0.588329 0.143003 0.392981 O\n0.875684 0.669172 0.919146 O\n0.875392 0.169135 0.418851 O\n0.536125 0.813017 0.062662 O\n0.536497 0.312670 0.562713 O\n0.654725 0.367178 0.117286 O\n0.654854 0.867188 0.617257 O\n0.860712 0.452401 0.202454 O\n0.860804 0.952315 0.702437 O\n0.484519 0.555384 0.305385 O\n0.484430 0.055267 0.805442 O\n0.345275 0.632822 0.882714 O\n0.345146 0.132812 0.382743 O\n0.139288 0.547599 0.797546 O\n0.139196 0.047685 0.297563 O\n0.515481 0.444616 0.694615 O\n0.515570 0.944733 0.194558 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"P",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-Cl-O-P-Sr",
"density": 4.100586164201263,
"density_atomic": 0.06549342689010478,
"volume": 1282.5714577578676,
"volume_molar": 9.195030777828897,
"formula_full": "Sr20 P12 Br3 Cl1 O48",
"formula_reduced": "Sr20P12Br3ClO48",
"formula_anonymous": "AB3C12D20E48",
"energy": -620.54960591,
"energy_per_atom": -7.3874953084523804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.35760591,
"band_gap": 4.9604,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.823000Z",
"spacegroup": 2
}
]
}