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{
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{
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"structure_string": "Na16 W19 O57\n1.0\n52.495802 -0.010543 52.480892\n2.762593 3.904753 2.761712\n0.001075 -0.000623 5.523230\nNa W O\n16 19 57\ndirect\n0.052453 0.001211 0.001211 Na\n0.106182 0.994280 0.994280 Na\n0.209608 0.005609 0.005609 Na\n0.263338 0.998790 0.998790 Na\n0.365903 0.016050 0.016050 Na\n0.419323 0.010975 0.010975 Na\n0.472407 0.008133 0.008133 Na\n0.525795 0.003291 0.003291 Na\n0.578740 0.001379 0.001379 Na\n0.631483 0.000595 0.000595 Na\n0.684284 0.999589 0.999589 Na\n0.737044 0.998642 0.998642 Na\n0.789996 0.996784 0.996784 Na\n0.843373 0.991958 0.991958 Na\n0.896474 0.989013 0.989013 Na\n0.949879 0.983933 0.983933 Na\n0.026392 0.499439 0.499439 W\n0.079215 0.498291 0.498291 W\n0.132133 0.496495 0.496495 W\n0.183650 0.503521 0.503521 W\n0.236568 0.501707 0.501707 W\n0.289390 0.500573 0.500573 W\n0.340719 0.508869 0.508869 W\n0.393186 0.509913 0.509913 W\n0.446616 0.504821 0.504821 W\n0.499554 0.502836 0.502836 W\n0.552320 0.501986 0.501986 W\n0.605135 0.500841 0.500841 W\n0.657901 0.500000 0.500000 W\n0.710670 0.499117 0.499117 W\n0.763480 0.497984 0.497984 W\n0.816241 0.497162 0.497162 W\n0.869176 0.495169 0.495169 W\n0.922603 0.490071 0.490071 W\n0.975070 0.491098 0.491098 W\n0.000429 0.497467 0.997030 O\n0.000429 0.997030 0.497467 O\n0.000467 0.497165 0.497165 O\n0.053406 0.493733 0.997943 O\n0.053406 0.997943 0.493733 O\n0.053413 0.493681 0.493681 O\n0.104931 0.503616 0.999121 O\n0.104931 0.999121 0.503616 O\n0.104928 0.503647 0.503647 O\n0.157895 0.999996 0.500008 O\n0.157895 0.500008 0.999996 O\n0.157885 0.500069 0.500069 O\n0.210848 0.000862 0.496379 O\n0.210848 0.496379 0.000862 O\n0.210866 0.496253 0.496253 O\n0.262385 0.002042 0.506248 O\n0.262385 0.506248 0.002042 O\n0.262361 0.506419 0.506419 O\n0.315351 0.002961 0.502519 O\n0.315351 0.502519 0.002961 O\n0.315328 0.502724 0.502724 O\n0.368345 0.003334 0.498749 O\n0.368345 0.498749 0.003334 O\n0.368306 0.499196 0.499196 O\n0.420561 0.003487 0.502675 O\n0.420561 0.502675 0.003487 O\n0.420522 0.503118 0.503118 O\n0.473298 0.002975 0.502142 O\n0.473298 0.502142 0.002975 O\n0.473267 0.502444 0.502444 O\n0.526046 0.001894 0.501604 O\n0.526046 0.501604 0.001894 O\n0.526056 0.501590 0.501590 O\n0.578804 0.001065 0.500973 O\n0.578804 0.500973 0.001065 O\n0.578786 0.501111 0.501111 O\n0.631530 0.000383 0.500281 O\n0.631530 0.500281 0.000383 O\n0.631549 0.500169 0.500169 O\n0.684270 0.999625 0.499709 O\n0.684270 0.499709 0.999625 O\n0.684248 0.499844 0.499844 O\n0.736993 0.998935 0.499013 O\n0.736993 0.499013 0.998935 O\n0.737014 0.498855 0.498855 O\n0.789751 0.998101 0.498368 O\n0.789751 0.498368 0.998101 O\n0.789742 0.498389 0.498389 O\n0.842496 0.997035 0.497862 O\n0.842496 0.497862 0.997035 O\n0.842522 0.497590 0.497590 O\n0.895224 0.996530 0.497314 O\n0.895224 0.497314 0.996530 O\n0.895272 0.496833 0.496833 O\n0.947443 0.996673 0.501266 O\n0.947443 0.501266 0.996673 O\n0.947473 0.500863 0.500863 O\n",
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{
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{
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"structure_string": "Li4 Ag8 F16\n1.0\n8.431745 0.000000 0.000000\n0.000000 6.072250 0.000000\n0.000000 3.847591 8.359478\nLi Ag F\n4 8 16\ndirect\n0.813937 0.315151 0.508636 Li\n0.686063 0.315151 0.008636 Li\n0.313937 0.684849 0.991364 Li\n0.186063 0.684849 0.491364 Li\n0.988712 0.651782 0.135488 Ag\n0.488712 0.348218 0.364512 Ag\n0.674656 0.940853 0.878508 Ag\n0.174656 0.059147 0.621492 Ag\n0.825344 0.940853 0.378508 Ag\n0.325344 0.059147 0.121492 Ag\n0.511288 0.651782 0.635488 Ag\n0.011288 0.348218 0.864512 Ag\n0.418443 0.701074 0.173199 F\n0.308040 0.403584 0.542524 F\n0.951310 0.204312 0.682472 F\n0.167361 0.938560 0.967306 F\n0.918443 0.298926 0.326801 F\n0.191960 0.403584 0.042524 F\n0.667361 0.061440 0.532694 F\n0.548690 0.204312 0.182472 F\n0.451310 0.795688 0.817528 F\n0.332639 0.938560 0.467306 F\n0.808040 0.596416 0.957476 F\n0.081557 0.701074 0.673199 F\n0.832639 0.061440 0.032694 F\n0.048690 0.795688 0.317528 F\n0.691960 0.596416 0.457476 F\n0.581557 0.298926 0.826801 F\n",
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"structure_string": "P8 O20\n1.0\n4.940328 0.000000 0.000000\n0.000000 7.387099 0.000000\n0.000000 0.000000 9.650206\nP O\n8 20\ndirect\n0.250000 0.713104 0.249616 P\n0.750000 0.286896 0.750384 P\n0.750000 0.213104 0.250384 P\n0.250000 0.786896 0.749616 P\n0.250000 0.349243 0.394501 P\n0.750000 0.650757 0.605499 P\n0.750000 0.849243 0.105499 P\n0.250000 0.150757 0.894501 P\n0.250000 0.500026 0.277003 O\n0.750000 0.499974 0.722997 O\n0.750000 0.000026 0.222997 O\n0.250000 0.999974 0.777003 O\n0.250000 0.837996 0.366154 O\n0.750000 0.162004 0.633846 O\n0.750000 0.337996 0.133846 O\n0.250000 0.662004 0.866154 O\n0.250000 0.404394 0.539965 O\n0.750000 0.595606 0.460035 O\n0.750000 0.904394 0.960035 O\n0.250000 0.095606 0.039965 O\n0.998743 0.723718 0.146183 O\n0.498743 0.276282 0.853817 O\n0.001257 0.223718 0.353817 O\n0.501257 0.776282 0.646183 O\n0.001257 0.276282 0.853817 O\n0.501257 0.723718 0.146183 O\n0.998743 0.776282 0.646183 O\n0.498743 0.223718 0.353817 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "O-P",
"density": 2.677080584136963,
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"volume": 352.1812959813127,
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"formula_full": "P8 O20",
"formula_reduced": "P2O5",
"formula_anonymous": "A2B5",
"energy": -210.40790219,
"energy_per_atom": -7.514567935357142,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 4.8374,
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"updated_at": "2021-11-28T01:36:07.329000Z",
"spacegroup": 62
},
{
"id": "mp-1197258",
"created_at": "2022-09-04T14:43:15.557854Z",
"structure_string": "Rb21 Tl7 Br42 O8\n1.0\n-8.566037 8.566037 10.291218\n8.566037 -8.566037 10.291218\n8.566037 8.566037 -10.291218\nRb Tl Br O\n21 7 42 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.205796 0.205796 0.411592 Rb\n0.794204 0.794204 0.588408 Rb\n0.205796 0.794204 0.000000 Rb\n0.794204 0.205796 0.000000 Rb\n0.866695 0.155187 0.288492 Rb\n0.866695 0.578203 0.711508 Rb\n0.155187 0.866695 0.288492 Rb\n0.578203 0.866695 0.711508 Rb\n0.133305 0.844813 0.711508 Rb\n0.133305 0.421797 0.288492 Rb\n0.844813 0.133305 0.711508 Rb\n0.421797 0.133305 0.288492 Rb\n0.631877 0.922678 0.290801 Rb\n0.631877 0.341076 0.709199 Rb\n0.922678 0.631877 0.290801 Rb\n0.341076 0.631877 0.709199 Rb\n0.368123 0.077322 0.709199 Rb\n0.368123 0.658924 0.290801 Rb\n0.077322 0.368123 0.709199 Rb\n0.658924 0.368123 0.290801 Rb\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.500000 Tl\n0.000000 0.500000 0.000000 Tl\n0.500000 0.000000 0.000000 Tl\n0.873701 0.873701 0.000000 Br\n0.126299 0.126299 0.000000 Br\n0.172892 0.000000 0.172892 Br\n0.827108 0.000000 0.827108 Br\n0.000000 0.827108 0.827108 Br\n0.000000 0.172892 0.172892 Br\n0.868132 0.368132 0.500000 Br\n0.368132 0.868132 0.500000 Br\n0.131868 0.631868 0.500000 Br\n0.631868 0.131868 0.500000 Br\n0.385977 0.120619 0.506596 Br\n0.614023 0.879381 0.493404 Br\n0.385977 0.879381 0.265357 Br\n0.614023 0.120619 0.734643 Br\n0.120619 0.614023 0.734643 Br\n0.879381 0.385977 0.265357 Br\n0.120619 0.385977 0.506596 Br\n0.879381 0.614023 0.493404 Br\n0.804311 0.469708 0.000000 Br\n0.469708 0.804311 0.000000 Br\n0.804311 0.804311 0.334602 Br\n0.469708 0.469708 0.665398 Br\n0.195689 0.530292 0.000000 Br\n0.530292 0.195689 0.000000 Br\n0.195689 0.195689 0.665398 Br\n0.530292 0.530292 0.334602 Br\n0.997766 0.670127 0.000000 Br\n0.670127 0.997766 0.000000 Br\n0.997766 0.997766 0.327639 Br\n0.670127 0.670127 0.672361 Br\n0.002234 0.329873 0.000000 Br\n0.329873 0.002234 0.000000 Br\n0.002234 0.002234 0.672361 Br\n0.329873 0.329873 0.327639 Br\n0.115940 0.615940 0.231879 Br\n0.384060 0.884060 0.768121 Br\n0.115940 0.884060 0.500000 Br\n0.384060 0.615940 0.500000 Br\n0.615940 0.384060 0.500000 Br\n0.884060 0.115940 0.500000 Br\n0.615940 0.115940 0.231879 Br\n0.884060 0.384060 0.768121 Br\n0.603749 0.732223 0.128474 O\n0.603749 0.475275 0.871526 O\n0.732223 0.603749 0.128474 O\n0.475275 0.603749 0.871526 O\n0.396251 0.267777 0.871526 O\n0.396251 0.524725 0.128474 O\n0.267777 0.396251 0.871526 O\n0.524725 0.396251 0.128474 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
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"Tl",
"Br",
"O"
],
"chemical_system": "Br-O-Rb-Tl",
"density": 3.688507391424527,
"density_atomic": 0.025823074099764486,
"volume": 3020.55439637651,
"volume_molar": 23.320774036174583,
"formula_full": "Rb21 Tl7 Br42 O8",
"formula_reduced": "Rb21Tl7(Br21O4)2",
"formula_anonymous": "A7B8C21D42",
"energy": -220.09595121,
"energy_per_atom": -2.8217429642307694,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.59995121,
"band_gap": 0.3087999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1110229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.624000Z",
"spacegroup": 139
},
{
"id": "mp-1304218",
"created_at": "2022-09-04T14:43:04.709111Z",
"structure_string": "Li6 Mg2 Ni6 O16\n1.0\n-4.256436 -2.430258 0.050511\n4.274966 -4.177160 4.804072\n-1.555005 5.810468 4.887539\nLi Mg Ni O\n6 2 6 16\ndirect\n0.995444 0.883569 0.619189 Li\n0.995434 0.383555 0.119192 Li\n0.502037 0.505797 0.998784 Li\n0.502015 0.005803 0.498780 Li\n0.502394 0.737554 0.768602 Li\n0.502302 0.237548 0.268576 Li\n0.498850 0.126107 0.874983 Mg\n0.498817 0.626103 0.374988 Mg\n0.998284 0.753673 0.248743 Ni\n0.998298 0.253696 0.748754 Ni\n0.499710 0.877024 0.129309 Ni\n0.499756 0.377025 0.629314 Ni\n0.997770 0.002184 0.003106 Ni\n0.997781 0.502199 0.503102 Ni\n0.207929 0.244030 0.979299 O\n0.207793 0.744006 0.479257 O\n0.773531 0.520453 0.247312 O\n0.773624 0.020419 0.747353 O\n0.257974 0.154065 0.642488 O\n0.257856 0.654048 0.142449 O\n0.741655 0.863995 0.347801 O\n0.741655 0.364005 0.847815 O\n0.759245 0.771804 0.026859 O\n0.759223 0.271815 0.526850 O\n0.253710 0.478027 0.742845 O\n0.253671 0.977977 0.242706 O\n0.262796 0.389666 0.407671 O\n0.262821 0.889674 0.907677 O\n0.734303 0.102458 0.111616 O\n0.734242 0.602574 0.611616 O\n",
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"nelements": 4,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.208441805300752,
"density_atomic": 0.10886418462942198,
"volume": 275.5727248784455,
"volume_molar": 5.5317924627825095,
"formula_full": "Li6 Mg2 Ni6 O16",
"formula_reduced": "Li3MgNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -174.89876664,
"energy_per_atom": -5.829958887999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:13.999000Z",
"spacegroup": 1
}
]
}