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{
"id": "mp-557724",
"created_at": "2022-09-04T14:42:04.818503Z",
"structure_string": "K2 Bi2 F12\n1.0\n5.482000 0.000000 0.000000\n0.000000 5.482000 0.000000\n0.000000 0.000000 10.126684\nK Bi F\n2 2 12\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 K\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.734879 0.265121 0.000000 F\n0.188758 0.811242 0.358704 F\n0.188758 0.811242 0.641296 F\n0.188758 0.188758 0.141296 F\n0.734879 0.734879 0.500000 F\n0.811242 0.188758 0.641296 F\n0.811242 0.811242 0.141296 F\n0.811242 0.811242 0.858704 F\n0.265121 0.734879 0.000000 F\n0.811242 0.188758 0.358704 F\n0.265121 0.265121 0.500000 F\n0.188758 0.188758 0.858704 F\n",
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{
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1201358",
"created_at": "2022-09-04T14:42:04.836712Z",
"structure_string": "Sr4 U8 Se20\n1.0\n0.000000 0.000000 -7.742480\n0.000000 -8.215604 0.000000\n-12.862982 0.000000 0.000000\nSr U Se\n4 8 20\ndirect\n0.419156 0.750000 0.006203 Sr\n0.080844 0.750000 0.506203 Sr\n0.580844 0.250000 0.993797 Sr\n0.919156 0.250000 0.493797 Sr\n0.988049 0.999484 0.182011 U\n0.511951 0.500516 0.682011 U\n0.011951 0.499484 0.817989 U\n0.488049 0.000516 0.317989 U\n0.011951 0.000516 0.817989 U\n0.488049 0.499484 0.317989 U\n0.988049 0.500516 0.182011 U\n0.511951 0.999484 0.682011 U\n0.669257 0.548379 0.880538 Se\n0.830743 0.951621 0.380538 Se\n0.330743 0.048379 0.119462 Se\n0.169257 0.451621 0.619462 Se\n0.330743 0.451621 0.119462 Se\n0.169257 0.048379 0.619462 Se\n0.669257 0.951621 0.880538 Se\n0.830743 0.548379 0.380538 Se\n0.678011 0.750000 0.185143 Se\n0.821989 0.750000 0.685143 Se\n0.321989 0.250000 0.814857 Se\n0.178011 0.250000 0.314857 Se\n0.019392 0.750000 0.001494 Se\n0.480608 0.750000 0.501494 Se\n0.980608 0.250000 0.998506 Se\n0.519392 0.250000 0.498506 Se\n0.291294 0.750000 0.782881 Se\n0.208706 0.750000 0.282881 Se\n0.708706 0.250000 0.217119 Se\n0.791294 0.250000 0.717119 Se\n",
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{
"id": "mp-1205255",
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"structure_string": "U4 N4 O32\n1.0\n9.071707 0.000000 0.000000\n-1.970231 8.860988 0.000000\n-3.813012 -4.201782 9.157303\nU N O\n4 4 32\ndirect\n0.787066 0.000381 0.247152 U\n0.212934 0.999619 0.752848 U\n0.744847 0.276863 0.521978 U\n0.255153 0.723137 0.478022 U\n0.108742 0.024207 0.190856 N\n0.891258 0.975793 0.809144 N\n0.511023 0.686906 0.991240 N\n0.488977 0.313094 0.008760 N\n0.848288 0.874563 0.343028 O\n0.151712 0.125437 0.656972 O\n0.723006 0.109991 0.135347 O\n0.276994 0.890009 0.864653 O\n0.799858 0.193598 0.658484 O\n0.200142 0.806402 0.341516 O\n0.667369 0.396526 0.423560 O\n0.332631 0.603474 0.576440 O\n0.618989 0.051636 0.348776 O\n0.381011 0.948364 0.651224 O\n0.915872 0.242037 0.445520 O\n0.084128 0.757963 0.554480 O\n0.095646 0.128203 0.294463 O\n0.904354 0.871797 0.705537 O\n0.975880 0.899518 0.098008 O\n0.024120 0.100482 0.901992 O\n0.244177 0.047281 0.184594 O\n0.755823 0.952719 0.815406 O\n0.656682 0.738614 0.997216 O\n0.343318 0.261386 0.002784 O\n0.492888 0.771378 0.100326 O\n0.507112 0.228622 0.899674 O\n0.394255 0.563265 0.887416 O\n0.605745 0.436735 0.112584 O\n0.996466 0.557512 0.769757 O\n0.003534 0.442488 0.230243 O\n0.596222 0.439672 0.704461 O\n0.403778 0.560328 0.295539 O\n0.480954 0.306948 0.612136 O\n0.519046 0.693052 0.387864 O\n0.957330 0.419610 0.101806 O\n0.042670 0.580390 0.898194 O\n",
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{
"id": "mp-1028",
"created_at": "2022-09-04T14:42:04.843942Z",
"structure_string": "V3 Te4\n1.0\n1.980264 7.016718 0.000000\n-1.980264 7.016718 0.000000\n0.000000 3.178319 6.095536\nV Te\n3 4\ndirect\n0.255786 0.255786 0.706388 V\n0.744214 0.744214 0.293612 V\n0.000000 0.000000 0.000000 V\n0.636694 0.636694 0.023693 Te\n0.363306 0.363306 0.976307 Te\n0.111167 0.111167 0.547460 Te\n0.888833 0.888833 0.452540 Te\n",
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"formula_full": "V3 Te4",
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{
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"structure_string": "Pm1 Y1 Zn2\n1.0\n0.000000 3.627216 3.627216\n3.627216 0.000000 3.627216\n3.627216 3.627216 0.000000\nPm Y Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
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"structure_string": "Sr3 Mn1 F12\n1.0\n-1.652324 -2.861908 -6.413288\n-3.561078 -6.167968 -3.905654\n-5.133598 7.075863 1.952827\nSr Mn F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Mn\n0.990508 0.537933 0.813235 F\n0.009492 0.462067 0.186765 F\n0.660983 0.993926 0.491174 F\n0.009492 0.275302 0.813235 F\n0.339017 0.006074 0.508826 F\n0.990508 0.724698 0.186765 F\n0.272829 0.811298 0.840921 F\n0.339017 0.497248 0.491174 F\n0.727171 0.188702 0.159079 F\n0.660983 0.502752 0.508826 F\n0.727171 0.029623 0.840921 F\n0.272829 0.970377 0.159079 F\n",
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{
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{
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"structure_string": "Sr2 Zn1 As2\n1.0\n2.190140 -3.793434 0.000000\n2.190140 3.793434 0.000000\n0.000000 0.000000 8.565526\nSr Zn As\n2 1 2\ndirect\n0.000000 0.000000 0.705534 Sr\n0.000000 0.000000 0.294466 Sr\n0.666667 0.333333 0.000000 Zn\n0.666667 0.333333 0.500000 As\n0.333333 0.666667 0.000000 As\n",
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"energy_uncorrected": -18.1066927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.729000Z",
"spacegroup": 187
},
{
"id": "mp-1046779",
"created_at": "2022-09-04T14:42:03.448208Z",
"structure_string": "Sr4 Al2 Ga2 Co4 O14\n1.0\n5.409798 0.000000 0.000000\n-0.022407 5.623824 0.000000\n-2.687459 -2.776335 11.166277\nSr Al Ga Co O\n4 2 2 4 14\ndirect\n0.149344 0.170676 0.298798 Sr\n0.850807 0.826952 0.700601 Sr\n0.649949 0.625110 0.299810 Sr\n0.348966 0.371426 0.699441 Sr\n0.508231 0.498718 0.003283 Al\n0.005664 0.004374 0.001886 Al\n0.215951 0.820179 0.500397 Ga\n0.715926 0.176087 0.497486 Ga\n0.439331 0.943559 0.869481 Co\n0.068053 0.568045 0.126757 Co\n0.946791 0.441288 0.884904 Co\n0.570995 0.056706 0.134639 Co\n0.873416 0.228176 0.106600 O\n0.867488 0.872229 0.499849 O\n0.375928 0.375204 0.107229 O\n0.852406 0.373302 0.647602 O\n0.625701 0.283511 0.886100 O\n0.120028 0.106768 0.885255 O\n0.367378 0.123728 0.499627 O\n0.264690 0.611606 0.895519 O\n0.767293 0.778407 0.895759 O\n0.352976 0.785000 0.656176 O\n0.199289 0.627670 0.347271 O\n0.696430 0.212235 0.342695 O\n0.728921 0.725805 0.117282 O\n0.228718 0.890569 0.115343 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Ga",
"Co",
"O"
],
"chemical_system": "Al-Co-Ga-O-Sr",
"density": 4.905625679440461,
"density_atomic": 0.07653360684325307,
"volume": 339.7200402857019,
"volume_molar": 7.868622698436028,
"formula_full": "Sr4 Al2 Ga2 Co4 O14",
"formula_reduced": "Sr2AlGaCo2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -179.91125162000003,
"energy_per_atom": -6.919663523846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.74125162,
"band_gap": 0.7689999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9995968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.001000Z",
"spacegroup": 1
}
]
}