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{
"id": "mp-977011",
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{
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{
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"structure_string": "Ca2 Mg2 U2 H48 C6 O46\n1.0\n14.790463 0.000000 0.000000\n0.000000 6.490482 0.000000\n0.000000 1.888019 11.060418\nCa Mg U H C O\n2 2 2 48 6 46\ndirect\n0.250000 0.220416 0.586439 Ca\n0.750000 0.779584 0.413561 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.449113 0.220303 U\n0.750000 0.550887 0.779697 U\n0.250000 0.901468 0.404826 H\n0.750000 0.098532 0.595174 H\n0.250000 0.761370 0.533318 H\n0.750000 0.238630 0.466682 H\n0.250000 0.895269 0.808247 H\n0.750000 0.104731 0.191753 H\n0.250000 0.091093 0.866959 H\n0.750000 0.908907 0.133041 H\n0.449398 0.166575 0.557255 H\n0.949398 0.833425 0.442745 H\n0.550602 0.833425 0.442745 H\n0.050602 0.166575 0.557255 H\n0.441056 0.935918 0.621084 H\n0.941056 0.064082 0.378916 H\n0.558944 0.064082 0.378916 H\n0.058944 0.935918 0.621084 H\n0.330610 0.528315 0.730916 H\n0.830610 0.471685 0.269084 H\n0.669390 0.471685 0.269084 H\n0.169390 0.528315 0.730916 H\n0.405419 0.553300 0.627856 H\n0.905419 0.446700 0.372144 H\n0.594581 0.446700 0.372144 H\n0.094581 0.553300 0.627856 H\n0.416353 0.653628 0.946620 H\n0.916353 0.346372 0.053380 H\n0.583647 0.346372 0.053380 H\n0.083647 0.653628 0.946620 H\n0.506757 0.676526 0.863105 H\n0.006757 0.323474 0.136895 H\n0.493243 0.323474 0.136895 H\n0.993243 0.676526 0.863105 H\n0.478509 0.676067 0.195559 H\n0.978509 0.323933 0.804441 H\n0.521491 0.323933 0.804441 H\n0.021491 0.676067 0.195559 H\n0.534503 0.862491 0.240348 H\n0.034503 0.137509 0.759652 H\n0.465497 0.137509 0.759652 H\n0.965497 0.862491 0.240348 H\n0.334987 0.000445 0.100025 H\n0.834987 0.999555 0.899975 H\n0.665013 0.999555 0.899975 H\n0.165013 0.000445 0.100025 H\n0.350744 0.202557 0.007566 H\n0.850744 0.797443 0.992434 H\n0.649256 0.797443 0.992434 H\n0.149256 0.202557 0.007566 H\n0.250000 0.547143 0.955085 C\n0.750000 0.452857 0.044915 C\n0.418870 0.364216 0.354488 C\n0.918870 0.635784 0.645512 C\n0.581130 0.635784 0.645512 C\n0.081130 0.364216 0.354488 C\n0.250000 0.726944 0.228457 O\n0.750000 0.273056 0.771543 O\n0.250000 0.171113 0.209664 O\n0.750000 0.828887 0.790336 O\n0.324640 0.509920 0.018335 O\n0.824640 0.490080 0.981665 O\n0.675360 0.490080 0.981665 O\n0.175360 0.509920 0.018335 O\n0.250000 0.612379 0.841869 O\n0.750000 0.387621 0.158131 O\n0.418619 0.432969 0.237067 O\n0.918619 0.567031 0.762933 O\n0.581381 0.567031 0.762933 O\n0.081381 0.432969 0.237067 O\n0.338829 0.360793 0.404074 O\n0.838829 0.639207 0.595926 O\n0.661171 0.639207 0.595926 O\n0.161171 0.360793 0.404074 O\n0.489914 0.304946 0.414182 O\n0.989914 0.695054 0.585818 O\n0.510086 0.695054 0.585818 O\n0.010086 0.304946 0.414182 O\n0.250000 0.906355 0.491330 O\n0.750000 0.093645 0.508670 O\n0.250000 0.049525 0.788151 O\n0.750000 0.950475 0.211849 O\n0.420577 0.077065 0.628027 O\n0.920577 0.922935 0.371973 O\n0.579423 0.922935 0.371973 O\n0.079423 0.077065 0.628027 O\n0.345364 0.492555 0.651519 O\n0.845364 0.507445 0.348481 O\n0.654636 0.507445 0.348481 O\n0.154636 0.492555 0.651519 O\n0.467825 0.745847 0.916214 O\n0.967825 0.254153 0.083786 O\n0.532175 0.254153 0.083786 O\n0.032175 0.745847 0.916214 O\n0.504252 0.816976 0.169512 O\n0.004252 0.183024 0.830488 O\n0.495748 0.183024 0.830488 O\n0.995748 0.816976 0.169512 O\n0.359730 0.050502 0.019284 O\n0.859730 0.949498 0.980716 O\n0.640270 0.949498 0.980716 O\n0.140270 0.050502 0.019284 O\n",
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{
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{
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{
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"updated_at": "2021-11-28T01:38:27.067000Z",
"spacegroup": 15
},
{
"id": "mp-1233619",
"created_at": "2022-09-04T14:39:31.285285Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.485610 0.379626 -0.875580\n-1.177751 7.130441 -2.811579\n0.532385 -0.169126 10.086412\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.223838 0.859982 0.074512 Sr\n0.788711 0.193582 0.967021 Sr\n0.226497 0.696640 0.737336 Mg\n0.001229 0.300446 0.596328 Zn\n0.910721 0.630587 0.335843 Zn\n0.540225 0.828619 0.494197 Sn\n0.408290 0.204262 0.495675 Sn\n0.360098 0.397492 0.236678 P\n0.690291 0.616405 0.769057 P\n0.783372 0.957407 0.255828 P\n0.212073 0.048778 0.749412 P\n0.952996 0.639343 0.843423 O\n0.629821 0.437781 0.217532 O\n0.629704 0.774770 0.716184 O\n0.989341 0.157942 0.733363 O\n0.484114 0.608075 0.857383 O\n0.197789 0.854567 0.610258 O\n0.803663 0.135223 0.399527 O\n0.187177 0.977001 0.872901 O\n0.345544 0.226301 0.282961 O\n0.805885 0.004182 0.122151 O\n0.186599 0.359358 0.100117 O\n0.272096 0.573865 0.363325 O\n0.686761 0.425291 0.629105 O\n0.543616 0.843510 0.241722 O\n0.995576 0.830427 0.265323 O\n0.453497 0.158907 0.770338 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.943856640639451,
"density_atomic": 0.06766738060226918,
"volume": 399.0105684554099,
"volume_molar": 8.899621510985535,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -184.84561373,
"energy_per_atom": -6.846133841851851,
"energy_above_hull": null,
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"energy_uncorrected": -173.85361373,
"band_gap": 1.1385,
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"updated_at": "2021-11-28T01:34:29.517000Z",
"spacegroup": 1
},
{
"id": "mp-1218790",
"created_at": "2022-09-04T14:39:30.117172Z",
"structure_string": "Sr4 Y2 Ga1 Cu5 Pb4 O16\n1.0\n2.731169 16.034380 0.000000\n-2.731169 16.034380 0.000000\n0.000000 0.875474 5.416548\nSr Y Ga Cu Pb O\n4 2 1 5 4 16\ndirect\n0.890403 0.890403 0.107018 Sr\n0.390435 0.390435 0.607269 Sr\n0.609538 0.609538 0.392979 Sr\n0.109465 0.109465 0.893541 Sr\n0.498523 0.498523 0.501850 Y\n0.998509 0.998509 0.001429 Y\n0.058372 0.058372 0.442094 Ga\n0.749848 0.749848 0.249724 Cu\n0.249843 0.249843 0.752022 Cu\n0.948509 0.948509 0.551143 Cu\n0.449091 0.449091 0.050683 Cu\n0.552788 0.552788 0.947472 Cu\n0.305688 0.305688 0.200265 Pb\n0.805966 0.805966 0.698066 Pb\n0.193672 0.193672 0.298216 Pb\n0.694504 0.694504 0.801816 Pb\n0.373477 0.373477 0.121678 O\n0.874024 0.874024 0.621708 O\n0.121079 0.121079 0.382100 O\n0.625886 0.625886 0.878540 O\n0.203729 0.703754 0.295530 O\n0.702972 0.204523 0.796360 O\n0.802986 0.290281 0.210463 O\n0.289756 0.803632 0.696480 O\n0.803632 0.289756 0.696480 O\n0.290281 0.802986 0.210463 O\n0.204523 0.702972 0.796360 O\n0.703754 0.203729 0.295530 O\n0.807615 0.807615 0.142992 O\n0.307521 0.307521 0.641406 O\n0.691795 0.691795 0.355092 O\n0.191814 0.191814 0.863228 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Sr",
"Y",
"Ga",
"Cu",
"Pb",
"O"
],
"chemical_system": "Cu-Ga-O-Pb-Sr-Y",
"density": 7.002319700465048,
"density_atomic": 0.06745228097789516,
"volume": 474.40945711660584,
"volume_molar": 8.928001651973076,
"formula_full": "Sr4 Y2 Ga1 Cu5 Pb4 O16",
"formula_reduced": "Sr4Y2GaCu5(PbO4)4",
"formula_anonymous": "AB2C4D4E5F16",
"energy": -204.99612898,
"energy_per_atom": -6.406129030625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -194.00412898,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0092275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.591000Z",
"spacegroup": 8
}
]
}