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{
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{
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{
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{
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.540914 0.000000 0.000000\n0.000000 8.535982 0.000000\n0.000000 0.722333 10.068165\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001307 0.256806 0.878315 Na\n0.501307 0.743194 0.121685 Na\n0.255996 0.086294 0.623182 Li\n0.250168 0.092302 0.128994 Li\n0.019800 0.272447 0.375358 Li\n0.473338 0.275368 0.371700 Li\n0.480030 0.275738 0.873325 Li\n0.519800 0.727553 0.624642 Li\n0.973338 0.724632 0.628300 Li\n0.980030 0.724262 0.126675 Li\n0.755996 0.913706 0.376818 Li\n0.750168 0.907698 0.871006 Li\n0.745722 0.338168 0.640874 Fe\n0.748707 0.340216 0.146861 Fe\n0.245722 0.661832 0.359126 Fe\n0.248707 0.659784 0.853139 Fe\n0.250937 0.409469 0.603167 P\n0.248206 0.410246 0.109230 P\n0.750937 0.590531 0.396833 P\n0.748206 0.589754 0.890770 P\n0.750465 0.034577 0.606430 C\n0.756877 0.039920 0.105157 C\n0.250465 0.965423 0.393570 C\n0.256877 0.960080 0.894843 C\n0.247792 0.112204 0.419189 O\n0.280750 0.102505 0.928101 O\n0.756549 0.076990 0.727930 O\n0.752161 0.074896 0.228509 O\n0.746546 0.142742 0.507824 O\n0.736512 0.153141 0.011389 O\n0.059346 0.312312 0.648846 O\n0.432513 0.303755 0.656066 O\n0.063903 0.299879 0.149435 O\n0.435550 0.316900 0.169414 O\n0.255668 0.427684 0.447841 O\n0.757159 0.424404 0.343766 O\n0.269407 0.431041 0.955099 O\n0.724587 0.426450 0.835520 O\n0.257159 0.575596 0.656234 O\n0.755668 0.572316 0.552159 O\n0.224587 0.573550 0.164480 O\n0.769407 0.568959 0.044901 O\n0.559346 0.687688 0.351154 O\n0.932513 0.696245 0.343934 O\n0.563903 0.700121 0.850565 O\n0.935550 0.683100 0.830586 O\n0.246546 0.857258 0.492176 O\n0.236512 0.846859 0.988611 O\n0.256549 0.923010 0.272070 O\n0.252161 0.925104 0.771491 O\n0.747792 0.887796 0.580811 O\n0.780750 0.897495 0.071899 O\n",
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{
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{
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{
"id": "mp-1233062",
"created_at": "2022-09-04T14:40:09.938214Z",
"structure_string": "Ba1 Mg1 Al3 P2 H2 O14\n1.0\n5.365258 3.576237 -3.427399\n-5.208936 3.317506 3.444490\n0.318044 -0.024207 7.288904\nBa Mg Al P H O\n1 1 3 2 2 14\ndirect\n0.143486 0.084586 0.005006 Ba\n0.669603 0.807423 0.160648 Mg\n0.035113 0.008006 0.498771 Al\n0.522521 0.007784 0.520120 Al\n0.990412 0.513811 0.490199 Al\n0.277631 0.715245 0.877227 P\n0.734464 0.290353 0.117044 P\n0.315939 0.678520 0.349792 H\n0.684471 0.330930 0.674514 H\n0.344947 0.636806 0.122824 O\n0.629234 0.345304 0.881095 O\n0.159187 0.876089 0.788295 O\n0.870342 0.139382 0.189832 O\n0.126504 0.504532 0.785626 O\n0.514267 0.855052 0.821309 O\n0.543687 0.120968 0.237871 O\n0.883336 0.510259 0.201270 O\n0.298313 0.708011 0.459298 O\n0.708788 0.303555 0.565553 O\n0.817297 0.983159 0.606995 O\n0.024413 0.221474 0.573693 O\n0.917555 0.760728 0.401109 O\n0.282771 0.094479 0.422622 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Mg-O-P",
"density": 3.2261989639653184,
"density_atomic": 0.08422841201820992,
"volume": 273.0670025576105,
"volume_molar": 7.149773592666133,
"formula_full": "Ba1 Mg1 Al3 P2 H2 O14",
"formula_reduced": "BaMgAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -162.73274904,
"energy_per_atom": -7.075336914782608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.11474904,
"band_gap": 0.5051999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9916781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.345000Z",
"spacegroup": 1
}
]
}