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{
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{
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{
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"structure_string": "Rb8 Mg4 H16\n1.0\n7.316331 0.000000 0.000000\n0.000000 10.832398 0.000000\n0.000000 0.000000 13.222050\nRb Mg H\n8 4 16\ndirect\n0.250000 0.117823 0.059227 Rb\n0.250000 0.617823 0.440773 Rb\n0.750000 0.882177 0.940773 Rb\n0.750000 0.382177 0.559227 Rb\n0.250000 0.431741 0.816120 Rb\n0.250000 0.931741 0.683880 Rb\n0.750000 0.568259 0.183880 Rb\n0.750000 0.068259 0.316120 Rb\n0.250000 0.772874 0.927481 Mg\n0.250000 0.272874 0.572519 Mg\n0.750000 0.227126 0.072519 Mg\n0.750000 0.727126 0.427481 Mg\n0.250000 0.606710 0.955871 H\n0.250000 0.106710 0.544129 H\n0.750000 0.393290 0.044129 H\n0.750000 0.893290 0.455871 H\n0.250000 0.871067 0.042287 H\n0.250000 0.371067 0.457713 H\n0.750000 0.128933 0.957713 H\n0.750000 0.628933 0.542287 H\n0.056314 0.821019 0.842880 H\n0.443686 0.321019 0.657120 H\n0.556314 0.178981 0.157120 H\n0.943686 0.678981 0.342880 H\n0.943686 0.178981 0.157120 H\n0.556314 0.678981 0.342880 H\n0.443686 0.821019 0.842880 H\n0.056314 0.321019 0.657120 H\n",
"nsites": 28,
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"elements": [
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],
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"density": 1.2631048545137713,
"density_atomic": 0.026720297093911823,
"volume": 1047.8925403258243,
"volume_molar": 22.53770135427175,
"formula_full": "Rb8 Mg4 H16",
"formula_reduced": "Rb2MgH4",
"formula_anonymous": "AB2C4",
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"energy_per_atom": -2.6165786421428576,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:48.652000Z",
"spacegroup": 62
},
{
"id": "mp-1181180",
"created_at": "2022-09-04T14:46:55.260733Z",
"structure_string": "Li2 U2 O6\n1.0\n6.151470 5.284694 13.896874\n-0.768945 3.572620 5.892910\n-4.029238 -5.060673 -5.606729\nLi U O\n2 2 6\ndirect\n0.814832 0.950713 0.999281 Li\n0.815550 0.450713 0.000719 Li\n0.456310 0.916270 0.999347 U\n0.456963 0.416270 0.000653 U\n0.225890 0.690920 0.563406 O\n0.662484 0.190920 0.436594 O\n0.228701 0.185603 0.563159 O\n0.691593 0.936495 0.989457 O\n0.702136 0.436495 0.010543 O\n0.665542 0.685603 0.436841 O\n",
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"elements": [
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],
"chemical_system": "Li-O-U",
"density": 5.858059667529093,
"density_atomic": 0.06020802044039938,
"volume": 166.0908285449962,
"volume_molar": 10.002223484429932,
"formula_full": "Li2 U2 O6",
"formula_reduced": "LiUO3",
"formula_anonymous": "ABC3",
"energy": -87.49329151,
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"band_gap": 0.3913999999999999,
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"total_magnetization": 2.0000268,
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"updated_at": "2021-11-28T01:37:48.652000Z",
"spacegroup": 38
},
{
"id": "mp-1261252",
"created_at": "2022-09-04T14:47:01.224112Z",
"structure_string": "Ti4 Al4 O14\n1.0\n0.000000 4.793391 4.793391\n4.793391 0.000000 4.793391\n4.793391 4.793391 0.000000\nTi Al O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.276562 0.276562 0.723438 O\n0.526562 0.526562 0.973438 O\n0.723438 0.276562 0.723438 O\n0.723438 0.276562 0.276562 O\n0.276562 0.723438 0.723438 O\n0.276562 0.723438 0.276562 O\n0.723438 0.723438 0.276562 O\n0.973438 0.526562 0.526562 O\n0.526562 0.973438 0.973438 O\n0.973438 0.973438 0.526562 O\n0.973438 0.526562 0.973438 O\n0.526562 0.973438 0.526562 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Al",
"O"
],
"chemical_system": "Al-O-Ti",
"density": 3.9455943336083346,
"density_atomic": 0.09987668443031267,
"volume": 220.27162921442533,
"volume_molar": 6.02957616619908,
"formula_full": "Ti4 Al4 O14",
"formula_reduced": "Ti2Al2O7",
"formula_anonymous": "A2B2C7",
"energy": -180.62568806,
"energy_per_atom": -8.210258548181818,
"energy_above_hull": null,
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"energy_uncorrected": -171.00768806,
"band_gap": 0.6019999999999994,
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"updated_at": "2021-11-28T01:37:48.653000Z",
"spacegroup": 227
}
]
}