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{
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"structure_string": "Mg30 Al1 Cd1 O32\n1.0\n8.577996 0.000000 0.000000\n0.000000 8.577996 0.000000\n0.000000 0.000000 8.569637\nMg Al Cd O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252593 0.000000 0.249791 Mg\n0.252593 0.000000 0.750209 Mg\n0.747407 0.000000 0.249791 Mg\n0.747407 0.000000 0.750209 Mg\n0.250373 0.500000 0.250747 Mg\n0.250373 0.500000 0.749253 Mg\n0.749627 0.500000 0.250747 Mg\n0.749627 0.500000 0.749253 Mg\n0.000000 0.252593 0.249791 Mg\n0.000000 0.252593 0.750209 Mg\n0.500000 0.250373 0.250747 Mg\n0.500000 0.250373 0.749253 Mg\n0.000000 0.747407 0.249791 Mg\n0.000000 0.747407 0.750209 Mg\n0.500000 0.749627 0.250747 Mg\n0.500000 0.749627 0.749253 Mg\n0.250779 0.250779 0.000000 Mg\n0.251946 0.251946 0.500000 Mg\n0.749221 0.250779 0.000000 Mg\n0.748054 0.251946 0.500000 Mg\n0.250779 0.749221 0.000000 Mg\n0.251946 0.748054 0.500000 Mg\n0.749221 0.749221 0.000000 Mg\n0.748054 0.748054 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Cd\n0.000000 0.239873 0.000000 O\n0.000000 0.268015 0.500000 O\n0.500000 0.248732 0.000000 O\n0.500000 0.252629 0.500000 O\n0.000000 0.760127 0.000000 O\n0.000000 0.731985 0.500000 O\n0.500000 0.751268 0.000000 O\n0.500000 0.747371 0.500000 O\n0.249552 0.249552 0.249487 O\n0.249552 0.249552 0.750513 O\n0.750448 0.249552 0.249487 O\n0.750448 0.249552 0.750513 O\n0.249552 0.750448 0.249487 O\n0.249552 0.750448 0.750513 O\n0.750448 0.750448 0.249487 O\n0.750448 0.750448 0.750513 O\n0.000000 0.000000 0.216743 O\n0.000000 0.000000 0.783257 O\n0.500000 0.000000 0.244696 O\n0.500000 0.000000 0.755304 O\n0.000000 0.500000 0.244696 O\n0.000000 0.500000 0.755304 O\n0.500000 0.500000 0.248624 O\n0.500000 0.500000 0.751376 O\n0.239873 0.000000 0.000000 O\n0.268015 0.000000 0.500000 O\n0.760127 0.000000 0.000000 O\n0.731985 0.000000 0.500000 O\n0.248732 0.500000 0.000000 O\n0.252629 0.500000 0.500000 O\n0.751268 0.500000 0.000000 O\n0.747371 0.500000 0.500000 O\n",
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"structure_string": "Ba2 Cl4 O22\n1.0\n3.417583 -5.919428 0.000000\n3.417583 5.919428 0.000000\n0.000000 0.000000 11.456846\nBa Cl O\n2 4 22\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.538590 Cl\n0.333333 0.666667 0.038590 Cl\n0.333333 0.666667 0.461410 Cl\n0.666667 0.333333 0.961410 Cl\n0.666667 0.333333 0.412503 O\n0.333333 0.666667 0.912503 O\n0.333333 0.666667 0.587497 O\n0.666667 0.333333 0.087497 O\n0.737641 0.560543 0.583414 O\n0.439457 0.177097 0.583414 O\n0.822903 0.262359 0.583414 O\n0.262359 0.439457 0.083414 O\n0.560543 0.822903 0.083414 O\n0.177097 0.737641 0.083414 O\n0.262359 0.439457 0.416586 O\n0.560543 0.822903 0.416586 O\n0.177097 0.737641 0.416586 O\n0.737641 0.560543 0.916586 O\n0.439457 0.177097 0.916586 O\n0.822903 0.262359 0.916586 O\n0.049243 0.908311 0.750000 O\n0.091689 0.140933 0.750000 O\n0.859067 0.950757 0.750000 O\n0.950757 0.091689 0.250000 O\n0.908311 0.859067 0.250000 O\n0.140933 0.049243 0.250000 O\n",
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"elements": [
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],
"chemical_system": "Ba-Cl-O",
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"density_atomic": 0.06040378416120748,
"volume": 463.5471169367922,
"volume_molar": 9.96980709673408,
"formula_full": "Ba2 Cl4 O22",
"formula_reduced": "BaCl2O11",
"formula_anonymous": "AB2C11",
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"energy_per_atom": -4.537602863571428,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:39.498000Z",
"spacegroup": 176
},
{
"id": "mp-1235298",
"created_at": "2022-09-04T14:46:27.343126Z",
"structure_string": "Li1 Pr2 Pa2 O8\n1.0\n6.468522 -0.034428 4.576166\n3.263456 3.929771 9.081225\n0.042366 -0.019323 6.804305\nLi Pr Pa O\n1 2 2 8\ndirect\n0.257452 0.001490 0.481750 Li\n0.985900 0.999705 0.028586 Pr\n0.748346 0.500232 0.002373 Pr\n0.512083 0.999991 0.975479 Pa\n0.248944 0.500222 0.001917 Pa\n0.368665 0.018981 0.730754 O\n0.144513 0.469151 0.790527 O\n0.368465 0.493567 0.256631 O\n0.881416 0.981293 0.768338 O\n0.144773 0.982173 0.277445 O\n0.595650 0.530110 0.729749 O\n0.881702 0.505892 0.243908 O\n0.595424 0.017193 0.242543 O\n",
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"elements": [
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],
"chemical_system": "Li-O-Pa-Pr",
"density": 8.39654930355607,
"density_atomic": 0.07479861464784118,
"volume": 173.80001035052862,
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"formula_full": "Li1 Pr2 Pa2 O8",
"formula_reduced": "LiPr2Pa2O8",
"formula_anonymous": "AB2C2D8",
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"updated_at": "2021-11-28T01:37:39.318000Z",
"spacegroup": 44
},
{
"id": "mp-1023159",
"created_at": "2022-09-04T14:46:27.345023Z",
"structure_string": "Ba2 Ca2 Mg12\n1.0\n5.440943 0.000000 0.000000\n0.000000 7.233496 0.000000\n0.000000 0.000000 12.200812\nBa Ca Mg\n2 2 12\ndirect\n0.500000 0.500000 0.834959 Ba\n0.500000 0.000000 0.334959 Ba\n0.500000 0.500000 0.335677 Ca\n0.500000 0.000000 0.835677 Ca\n0.500000 0.246720 0.081092 Mg\n0.500000 0.753280 0.081092 Mg\n0.000000 0.236925 0.929809 Mg\n0.000000 0.763075 0.929809 Mg\n0.000000 0.500000 0.157433 Mg\n0.000000 0.500000 0.650135 Mg\n0.500000 0.746720 0.581092 Mg\n0.500000 0.253280 0.581092 Mg\n0.000000 0.736925 0.429809 Mg\n0.000000 0.263075 0.429809 Mg\n0.000000 0.000000 0.657433 Mg\n0.000000 0.000000 0.150135 Mg\n",
"nsites": 16,
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"elements": [
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"Ca",
"Mg"
],
"chemical_system": "Ba-Ca-Mg",
"density": 2.23555992753715,
"density_atomic": 0.033320294066413826,
"volume": 480.18783892209615,
"volume_molar": 18.073492232681687,
"formula_full": "Ba2 Ca2 Mg12",
"formula_reduced": "BaCaMg6",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:37:35.895000Z",
"spacegroup": 38
}
]
}