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{
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{
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"structure_string": "Ba2 La2 Mg12\n1.0\n5.444897 0.000000 0.000000\n0.000000 7.248243 0.000000\n0.000000 0.000000 12.089391\nBa La Mg\n2 2 12\ndirect\n0.500000 0.500000 0.834893 Ba\n0.500000 0.000000 0.334893 Ba\n0.500000 0.500000 0.340176 La\n0.500000 0.000000 0.840176 La\n0.500000 0.253462 0.082469 Mg\n0.500000 0.746538 0.082469 Mg\n0.000000 0.237835 0.928870 Mg\n0.000000 0.762165 0.928870 Mg\n0.000000 0.500000 0.156165 Mg\n0.000000 0.500000 0.646094 Mg\n0.500000 0.753462 0.582469 Mg\n0.500000 0.246538 0.582469 Mg\n0.000000 0.737835 0.428870 Mg\n0.000000 0.262165 0.428870 Mg\n0.000000 0.000000 0.656165 Mg\n0.000000 0.000000 0.146094 Mg\n",
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{
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"structure_string": "Ba8 La8 I40\n1.0\n11.659232 0.000000 0.000000\n0.000000 14.852356 0.000000\n0.000000 14.753913 15.622692\nBa La I\n8 8 40\ndirect\n0.710645 0.349179 0.857632 Ba\n0.731497 0.808225 0.467381 Ba\n0.210645 0.650821 0.642368 Ba\n0.231497 0.191775 0.032619 Ba\n0.768503 0.808225 0.967381 Ba\n0.789355 0.349179 0.357632 Ba\n0.268503 0.191775 0.532619 Ba\n0.289355 0.650821 0.142368 Ba\n0.199589 0.202082 0.806426 La\n0.234705 0.775800 0.343097 La\n0.734705 0.224200 0.156903 La\n0.699589 0.797918 0.693574 La\n0.300411 0.202082 0.306426 La\n0.265295 0.775800 0.843097 La\n0.765295 0.224200 0.656903 La\n0.800411 0.797918 0.193574 La\n0.242310 0.438996 0.618964 I\n0.807834 0.035138 0.997294 I\n0.768732 0.453858 0.639887 I\n0.404922 0.279669 0.859323 I\n0.383278 0.908512 0.180804 I\n0.036558 0.889936 0.202962 I\n0.053127 0.361757 0.827672 I\n0.434881 0.739356 0.454812 I\n0.039620 0.736571 0.464027 I\n0.702295 0.929767 0.252531 I\n0.553127 0.638243 0.672328 I\n0.202295 0.070233 0.247469 I\n0.539620 0.263429 0.035973 I\n0.934881 0.260644 0.045188 I\n0.904922 0.720331 0.640677 I\n0.268732 0.546142 0.860113 I\n0.536558 0.110064 0.297038 I\n0.883278 0.091488 0.319196 I\n0.742310 0.561004 0.881036 I\n0.307834 0.964862 0.502706 I\n0.692166 0.035138 0.497294 I\n0.257690 0.438996 0.118964 I\n0.116722 0.908512 0.680804 I\n0.463442 0.889936 0.702962 I\n0.731268 0.453858 0.139887 I\n0.095078 0.279669 0.359323 I\n0.065119 0.739356 0.954812 I\n0.460380 0.736571 0.964027 I\n0.797705 0.929767 0.752531 I\n0.446873 0.361757 0.327672 I\n0.297705 0.070233 0.747469 I\n0.960380 0.263429 0.535973 I\n0.565119 0.260644 0.545188 I\n0.946873 0.638243 0.172328 I\n0.963442 0.110064 0.797038 I\n0.616722 0.091488 0.819196 I\n0.595078 0.720331 0.140677 I\n0.231268 0.546142 0.360113 I\n0.192166 0.964862 0.002706 I\n0.757690 0.561004 0.381036 I\n",
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],
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"formula_reduced": "BaLaI5",
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"energy_uncorrected": -204.12216113,
"band_gap": 2.5826,
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"updated_at": "2021-11-28T01:34:56.181000Z",
"spacegroup": 14
},
{
"id": "mp-30111",
"created_at": "2022-09-04T14:40:30.492248Z",
"structure_string": "Ba2 La2 I8\n1.0\n7.651962 5.257650 0.000000\n-7.651962 5.257650 0.000000\n0.000000 4.103644 6.354529\nBa La I\n2 2 8\ndirect\n0.634307 0.365693 0.250000 Ba\n0.365693 0.634307 0.750000 Ba\n0.000704 0.999296 0.750000 La\n0.999296 0.000704 0.250000 La\n0.641734 0.767694 0.220180 I\n0.232306 0.358266 0.279820 I\n0.358266 0.232306 0.779820 I\n0.767694 0.641734 0.720180 I\n0.710917 0.057435 0.584916 I\n0.942565 0.289083 0.915084 I\n0.289083 0.942565 0.415084 I\n0.057435 0.710917 0.084916 I\n",
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],
"chemical_system": "Ba-I-La",
"density": 5.091367095969026,
"density_atomic": 0.023469476787262005,
"volume": 511.3024081777983,
"volume_molar": 25.659458941447305,
"formula_full": "Ba2 La2 I8",
"formula_reduced": "BaLaI4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:35:01.687000Z",
"spacegroup": 15
}
]
}