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{
"id": "mp-1222304",
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{
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{
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{
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"structure_string": "Sm1 Er1 Ti2 Fe22\n1.0\n2.352826 6.013546 0.000000\n-2.352826 6.013546 0.000000\n0.000000 0.010248 12.023593\nSm Er Ti Fe\n1 1 2 22\ndirect\n0.497327 0.497327 0.497927 Sm\n0.997121 0.997121 0.996738 Er\n0.683881 0.683881 0.685390 Ti\n0.184242 0.184242 0.182707 Ti\n0.609902 0.609902 0.890773 Fe\n0.112432 0.112432 0.388533 Fe\n0.888683 0.888683 0.613776 Fe\n0.390555 0.390555 0.108918 Fe\n0.113685 0.113685 0.615016 Fe\n0.612115 0.612115 0.110951 Fe\n0.384904 0.384904 0.885113 Fe\n0.883616 0.883616 0.383129 Fe\n0.749761 0.247993 0.751583 Fe\n0.248958 0.748971 0.248510 Fe\n0.247993 0.749761 0.751583 Fe\n0.748971 0.248958 0.248510 Fe\n0.499830 0.000937 0.499810 Fe\n0.999418 0.500384 0.998033 Fe\n0.000937 0.499830 0.499810 Fe\n0.500384 0.999418 0.998033 Fe\n0.321245 0.321245 0.679659 Fe\n0.821609 0.821609 0.176347 Fe\n0.177615 0.177615 0.822026 Fe\n0.678596 0.678596 0.320916 Fe\n0.823406 0.823406 0.823658 Fe\n0.322814 0.322814 0.322551 Fe\n",
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{
"id": "mp-1228098",
"created_at": "2022-09-04T14:46:05.014038Z",
"structure_string": "Ho12 Ge22\n1.0\n0.000106 -0.013310 4.003478\n4.017749 -0.554538 0.000270\n-6.407707 46.970959 -0.104915\nHo Ge\n12 22\ndirect\n0.236205 0.105904 0.047086 Ho\n0.233455 0.958045 0.383698 Ho\n0.236736 0.109853 0.716397 Ho\n0.732658 0.042972 0.282992 Ho\n0.731118 0.930141 0.638401 Ho\n0.732251 0.923585 0.970102 Ho\n0.244493 0.791623 0.118980 Ho\n0.246290 0.714017 0.456878 Ho\n0.248015 0.790931 0.789907 Ho\n0.740437 0.273577 0.209003 Ho\n0.745184 0.241384 0.553071 Ho\n0.747423 0.233795 0.880479 Ho\n0.234978 0.491608 0.269700 Ge\n0.229604 0.393810 0.610415 Ge\n0.231519 0.385144 0.942078 Ge\n0.734851 0.575222 0.037243 Ge\n0.735964 0.509710 0.396900 Ge\n0.734429 0.573241 0.704413 Ge\n0.239046 0.853688 0.232215 Ge\n0.246098 0.794725 0.575528 Ge\n0.246273 0.786083 0.906496 Ge\n0.741087 0.228393 0.093932 Ge\n0.744340 0.145457 0.434750 Ge\n0.743364 0.221443 0.764260 Ge\n0.247055 0.657428 0.176704 Ge\n0.254958 0.650576 0.518305 Ge\n0.252386 0.653904 0.848695 Ge\n0.745948 0.333599 0.147740 Ge\n0.753104 0.306943 0.490829 Ge\n0.750767 0.339895 0.819053 Ge\n0.231560 0.476024 0.998086 Ge\n0.210317 0.273923 0.333648 Ge\n0.230619 0.481652 0.666372 Ge\n0.703467 0.730704 0.332980 Ge\n",
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{
"id": "mp-1208692",
"created_at": "2022-09-04T14:44:50.181538Z",
"structure_string": "Yb8 B16 Ru16\n1.0\n7.782264 -0.000158 0.000063\n-0.000158 7.781237 0.000070\n-3.890964 -3.890441 10.863103\nYb B Ru\n8 16 16\ndirect\n0.125022 0.375026 0.250045 Yb\n0.124986 0.874984 0.249974 Yb\n0.124996 0.874983 0.749981 Yb\n0.625003 0.375005 0.250003 Yb\n0.624996 0.874994 0.750004 Yb\n0.624996 0.874991 0.249989 Yb\n0.624993 0.375006 0.749997 Yb\n0.125008 0.375009 0.750005 Yb\n0.539686 0.539672 0.581317 B\n0.041610 0.041668 0.581357 B\n0.291665 0.289713 0.081311 B\n0.210349 0.208344 0.918670 B\n0.710231 0.210314 0.918671 B\n0.789668 0.791645 0.081322 B\n0.708369 0.710350 0.918696 B\n0.208408 0.708347 0.918696 B\n0.458326 0.458392 0.418655 B\n0.958350 0.460325 0.418678 B\n0.960317 0.960261 0.418677 B\n0.460331 0.958346 0.418656 B\n0.039724 0.541661 0.581317 B\n0.541662 0.039681 0.581356 B\n0.289667 0.789686 0.081311 B\n0.791642 0.291596 0.081323 B\n0.485521 0.234863 0.471938 Ru\n0.986494 0.237126 0.471924 Ru\n0.487148 0.235512 0.971937 Ru\n0.264500 0.012886 0.028095 Ru\n0.764482 0.515112 0.028068 Ru\n0.484892 0.736464 0.971907 Ru\n0.763536 0.015118 0.028083 Ru\n0.263504 0.512849 0.028071 Ru\n0.262870 0.513504 0.528075 Ru\n0.762866 0.514510 0.528099 Ru\n0.265122 0.014472 0.528040 Ru\n0.765086 0.013514 0.528052 Ru\n0.985491 0.737135 0.471902 Ru\n0.486476 0.734907 0.471925 Ru\n0.984861 0.735516 0.971912 Ru\n0.987147 0.236512 0.971961 Ru\n",
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{
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"id": "mp-1198503",
"created_at": "2022-09-04T14:42:10.361354Z",
"structure_string": "U2 Zn40 Rh4\n1.0\n0.000000 7.134006 7.134006\n7.134006 0.000000 7.134006\n7.134006 7.134006 0.000000\nU Zn Rh\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.862495 0.862495 0.137505 Zn\n0.137505 0.137505 0.862495 Zn\n0.862495 0.137505 0.862495 Zn\n0.137505 0.862495 0.137505 Zn\n0.137505 0.862495 0.862495 Zn\n0.862495 0.137505 0.137505 Zn\n0.387505 0.387505 0.112495 Zn\n0.112495 0.112495 0.387505 Zn\n0.387505 0.112495 0.387505 Zn\n0.112495 0.387505 0.112495 Zn\n0.112495 0.387505 0.387505 Zn\n0.387505 0.112495 0.112495 Zn\n0.568391 0.301983 0.301983 Zn\n0.301983 0.568390 0.827644 Zn\n0.301983 0.827644 0.568391 Zn\n0.827644 0.301983 0.301983 Zn\n0.301983 0.301983 0.568391 Zn\n0.568390 0.827644 0.301983 Zn\n0.827644 0.568391 0.301983 Zn\n0.301983 0.301983 0.827644 Zn\n0.301983 0.568391 0.301983 Zn\n0.827644 0.301983 0.568391 Zn\n0.568391 0.301983 0.827644 Zn\n0.301983 0.827644 0.301983 Zn\n0.681609 0.948017 0.948017 Zn\n0.948017 0.681609 0.422356 Zn\n0.948017 0.422356 0.681610 Zn\n0.422356 0.948017 0.948017 Zn\n0.948017 0.948017 0.681610 Zn\n0.681609 0.422356 0.948017 Zn\n0.422356 0.681609 0.948017 Zn\n0.948017 0.948017 0.422356 Zn\n0.948017 0.681609 0.948017 Zn\n0.422356 0.948017 0.681609 Zn\n0.681610 0.948017 0.422356 Zn\n0.948017 0.422356 0.948017 Zn\n0.625000 0.125000 0.125000 Rh\n0.125000 0.625000 0.125000 Rh\n0.125000 0.125000 0.625000 Rh\n0.125000 0.125000 0.125000 Rh\n",
"nsites": 46,
"nelements": 3,
"elements": [
"U",
"Zn",
"Rh"
],
"chemical_system": "Rh-U-Zn",
"density": 8.012863118465303,
"density_atomic": 0.0633472002583456,
"volume": 726.1567963919571,
"volume_molar": 9.506561829789186,
"formula_full": "U2 Zn40 Rh4",
"formula_reduced": "U(Zn10Rh)2",
"formula_anonymous": "AB2C20",
"energy": -110.90009743,
"energy_per_atom": -2.4108716832608694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.90009743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7008118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.807000Z",
"spacegroup": 227
},
{
"id": "mp-1185127",
"created_at": "2022-09-04T14:44:19.770402Z",
"structure_string": "La6 Hg2\n1.0\n3.628810 -6.285283 0.000000\n3.628810 6.285283 0.000000\n0.000000 0.000000 5.608875\nLa Hg\n6 2\ndirect\n0.176763 0.353526 0.250000 La\n0.646474 0.823237 0.250000 La\n0.176763 0.823237 0.250000 La\n0.823237 0.646474 0.750000 La\n0.353526 0.176763 0.750000 La\n0.823237 0.176763 0.750000 La\n0.333333 0.666667 0.750000 Hg\n0.666667 0.333333 0.250000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"La",
"Hg"
],
"chemical_system": "Hg-La",
"density": 8.012813897595679,
"density_atomic": 0.03126764433998413,
"volume": 255.85553913218334,
"volume_molar": 19.259975885996205,
"formula_full": "La6 Hg2",
"formula_reduced": "La3Hg",
"formula_anonymous": "AB3",
"energy": -31.73628613,
"energy_per_atom": -3.96703576625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.73628613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6199192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.076000Z",
"spacegroup": 194
}
]
}