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{
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{
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{
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{
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{
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"structure_string": "Sr1 Ga2\n1.0\n2.178442 -3.773172 0.000000\n2.178442 3.773172 0.000000\n0.000000 0.000000 4.824023\nSr Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
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{
"id": "mp-1113303",
"created_at": "2022-09-04T14:41:57.163414Z",
"structure_string": "Cs2 Hg1 Bi1 I6\n1.0\n0.000000 6.251255 6.251255\n6.251255 0.000000 6.251255\n6.251255 6.251255 0.000000\nCs Hg Bi I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Bi\n0.751935 0.248065 0.248065 I\n0.248065 0.248065 0.751935 I\n0.248065 0.751935 0.751935 I\n0.248065 0.751935 0.248065 I\n0.751935 0.248065 0.751935 I\n0.751935 0.751935 0.248065 I\n",
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{
"id": "mp-1192025",
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"structure_string": "La6 Be2 Al2 S14\n1.0\n5.108410 -8.848026 0.000000\n5.108410 8.848026 0.000000\n0.000000 0.000000 5.935167\nLa Be Al S\n6 2 2 14\ndirect\n0.746886 0.137593 0.249584 La\n0.390707 0.253114 0.249584 La\n0.862407 0.609293 0.249584 La\n0.253114 0.862407 0.749584 La\n0.609293 0.746886 0.749584 La\n0.137593 0.390707 0.749584 La\n0.666667 0.333333 0.662328 Be\n0.333333 0.666667 0.162328 Be\n0.000000 0.000000 0.010165 Al\n0.000000 0.000000 0.510165 Al\n0.858792 0.075640 0.766443 S\n0.216848 0.141208 0.766443 S\n0.924360 0.783152 0.766443 S\n0.141208 0.924360 0.266443 S\n0.783152 0.858792 0.266443 S\n0.075640 0.216848 0.266443 S\n0.886975 0.406693 0.534181 S\n0.519718 0.113025 0.534181 S\n0.593307 0.480282 0.534181 S\n0.113025 0.593307 0.034181 S\n0.480282 0.886975 0.034181 S\n0.406693 0.519718 0.034181 S\n0.666667 0.333333 0.015899 S\n0.333333 0.666667 0.515899 S\n",
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{
"id": "mp-1047866",
"created_at": "2022-09-04T14:41:35.633304Z",
"structure_string": "Ba4 Mg4 Co4 F28\n1.0\n9.928504 0.000000 0.000000\n0.000000 5.661419 0.000000\n0.000000 0.535136 9.587504\nBa Mg Co F\n4 4 4 28\ndirect\n0.315813 0.733577 0.500092 Ba\n0.815813 0.266423 0.999908 Ba\n0.684187 0.266423 0.499908 Ba\n0.184187 0.733577 0.000092 Ba\n0.396341 0.303650 0.809798 Mg\n0.896341 0.696350 0.690202 Mg\n0.103659 0.303650 0.309798 Mg\n0.603659 0.696350 0.190202 Mg\n0.611525 0.806408 0.810911 Co\n0.388475 0.193592 0.189089 Co\n0.888475 0.806408 0.310911 Co\n0.111525 0.193592 0.689089 Co\n0.446902 0.886531 0.125655 F\n0.049304 0.627735 0.369471 F\n0.713851 0.527293 0.749389 F\n0.286149 0.472707 0.250611 F\n0.455404 0.114474 0.363852 F\n0.811695 0.742201 0.493747 F\n0.781330 0.974235 0.750561 F\n0.955404 0.885526 0.136148 F\n0.450696 0.627735 0.869471 F\n0.213851 0.472707 0.750611 F\n0.053098 0.886531 0.625655 F\n0.553098 0.113469 0.874345 F\n0.281330 0.025765 0.749439 F\n0.958689 0.616836 0.876300 F\n0.544596 0.885526 0.636148 F\n0.044596 0.114474 0.863852 F\n0.218670 0.025765 0.249439 F\n0.946902 0.113469 0.374345 F\n0.458689 0.383164 0.623700 F\n0.950696 0.372265 0.630529 F\n0.041311 0.383164 0.123700 F\n0.718670 0.974235 0.250561 F\n0.541311 0.616836 0.376300 F\n0.311695 0.257799 0.006253 F\n0.188305 0.257799 0.506253 F\n0.688305 0.742201 0.993747 F\n0.549304 0.372265 0.130529 F\n0.786149 0.527293 0.249389 F\n",
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{
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"structure_string": "Tc1 Ir1\n1.0\n1.379803 -2.389888 0.000000\n1.379803 2.389888 0.000000\n0.000000 0.000000 4.383926\nTc Ir\n1 1\ndirect\n0.666667 0.333333 0.000000 Tc\n0.000000 0.000000 0.500000 Ir\n",
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{
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"structure_string": "Dy12 Ni12 Sn24\n1.0\n4.441213 0.000000 0.000000\n0.000000 14.647266 0.000000\n0.000000 0.000000 16.155920\nDy Ni Sn\n12 12 24\ndirect\n0.750000 0.472512 0.150685 Dy\n0.250000 0.527488 0.849315 Dy\n0.750000 0.770842 0.624809 Dy\n0.750000 0.894341 0.854091 Dy\n0.750000 0.729158 0.124809 Dy\n0.750000 0.605659 0.354091 Dy\n0.250000 0.229158 0.375191 Dy\n0.250000 0.105659 0.145909 Dy\n0.750000 0.027488 0.650685 Dy\n0.250000 0.394341 0.645909 Dy\n0.250000 0.270842 0.875191 Dy\n0.250000 0.972512 0.349315 Dy\n0.250000 0.752654 0.804328 Ni\n0.750000 0.956590 0.200795 Ni\n0.750000 0.252654 0.695672 Ni\n0.750000 0.393704 0.948652 Ni\n0.750000 0.247346 0.195672 Ni\n0.250000 0.043410 0.799205 Ni\n0.750000 0.543410 0.700795 Ni\n0.250000 0.456590 0.299205 Ni\n0.250000 0.893704 0.551348 Ni\n0.250000 0.606296 0.051348 Ni\n0.250000 0.747346 0.304328 Ni\n0.750000 0.106296 0.448652 Ni\n0.250000 0.324576 0.185430 Sn\n0.250000 0.449983 0.456316 Sn\n0.250000 0.422000 0.021115 Sn\n0.250000 0.078000 0.521115 Sn\n0.750000 0.578000 0.978885 Sn\n0.750000 0.106253 0.286781 Sn\n0.250000 0.738569 0.466604 Sn\n0.750000 0.371554 0.326094 Sn\n0.750000 0.261431 0.533396 Sn\n0.250000 0.606253 0.213219 Sn\n0.750000 0.949983 0.043684 Sn\n0.750000 0.238569 0.033396 Sn\n0.250000 0.050017 0.956316 Sn\n0.750000 0.393747 0.786781 Sn\n0.750000 0.128446 0.826094 Sn\n0.750000 0.824576 0.314570 Sn\n0.250000 0.761431 0.966604 Sn\n0.250000 0.871554 0.173906 Sn\n0.250000 0.893747 0.713219 Sn\n0.750000 0.675424 0.814570 Sn\n0.250000 0.628446 0.673906 Sn\n0.250000 0.175424 0.685430 Sn\n0.750000 0.922000 0.478885 Sn\n0.750000 0.550017 0.543684 Sn\n",
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{
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"id": "mp-22328",
"created_at": "2022-09-04T14:41:45.164628Z",
"structure_string": "K8 Pb2 O8\n1.0\n6.693750 0.000000 0.000000\n2.559972 6.193755 0.000000\n3.171843 0.618130 9.477640\nK Pb O\n8 2 8\ndirect\n0.513769 0.771980 0.937627 K\n0.042219 0.273262 0.886486 K\n0.413152 0.752100 0.327146 K\n0.238183 0.253113 0.476797 K\n0.761817 0.746887 0.523203 K\n0.957781 0.726738 0.113514 K\n0.486231 0.228020 0.062373 K\n0.586848 0.247900 0.672854 K\n0.153049 0.779842 0.744981 Pb\n0.846951 0.220158 0.255019 Pb\n0.642660 0.026190 0.306925 O\n0.702918 0.475088 0.117009 O\n0.357340 0.973810 0.693075 O\n0.297082 0.524912 0.882991 O\n0.829934 0.975930 0.857768 O\n0.159527 0.626861 0.577264 O\n0.840473 0.373139 0.422736 O\n0.170066 0.024070 0.142232 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Pb",
"O"
],
"chemical_system": "K-O-Pb",
"density": 3.613963205112903,
"density_atomic": 0.045808786384446486,
"volume": 392.9377183000762,
"volume_molar": 13.146256941757148,
"formula_full": "K8 Pb2 O8",
"formula_reduced": "K4PbO4",
"formula_anonymous": "AB4C4",
"energy": -84.4285853,
"energy_per_atom": -4.690476961111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.9325853,
"band_gap": 1.7002000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.794000Z",
"spacegroup": 2
}
]
}