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{
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{
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"structure_string": "Dy2 Al5 Fe12\n1.0\n4.850092 -4.262999 0.000000\n4.850092 4.262999 0.000000\n1.103121 0.000000 6.362364\nDy Al Fe\n2 5 12\ndirect\n0.662010 0.662010 0.662010 Dy\n0.347569 0.347569 0.347569 Dy\n0.898417 0.898417 0.898417 Al\n0.101774 0.101774 0.101774 Al\n0.351047 0.351047 0.838684 Al\n0.838684 0.351047 0.351047 Al\n0.351047 0.838684 0.351047 Al\n0.997884 0.997884 0.498044 Fe\n0.498044 0.997884 0.997884 Fe\n0.997884 0.498044 0.997884 Fe\n0.659205 0.659205 0.141355 Fe\n0.141355 0.659205 0.659205 Fe\n0.659205 0.141355 0.659205 Fe\n0.708243 0.291037 0.998657 Fe\n0.998657 0.708243 0.291037 Fe\n0.291037 0.998657 0.708243 Fe\n0.998657 0.291037 0.708243 Fe\n0.708243 0.998657 0.291037 Fe\n0.291037 0.708243 0.998657 Fe\n",
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{
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{
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"id": "mp-759104",
"created_at": "2022-09-04T14:45:03.458375Z",
"structure_string": "Li4 V12 P8 H16 O48\n1.0\n10.514523 0.000000 0.000000\n0.000000 7.466689 0.000000\n0.000000 5.760523 11.706529\nLi V P H O\n4 12 8 16 48\ndirect\n0.385372 0.225439 0.165614 Li\n0.885372 0.774561 0.334386 Li\n0.114628 0.225439 0.665614 Li\n0.614628 0.774561 0.834386 Li\n0.782366 0.514818 0.044534 V\n0.238171 0.015868 0.045380 V\n0.433557 0.760346 0.234695 V\n0.933557 0.239654 0.265305 V\n0.282366 0.485182 0.455466 V\n0.738171 0.984132 0.454620 V\n0.261829 0.015868 0.545380 V\n0.717634 0.514818 0.544534 V\n0.066443 0.760346 0.734695 V\n0.566443 0.239654 0.765305 V\n0.761829 0.984132 0.954620 V\n0.217634 0.485182 0.955466 V\n0.179641 0.541935 0.195753 P\n0.688670 0.055633 0.177394 P\n0.679641 0.458065 0.304247 P\n0.188670 0.944367 0.322606 P\n0.811330 0.055633 0.677394 P\n0.320359 0.541935 0.695753 P\n0.311330 0.944367 0.822606 P\n0.820359 0.458065 0.804247 P\n0.391432 0.770524 0.030044 H\n0.954680 0.764459 0.062399 H\n0.598399 0.704277 0.066195 H\n0.994097 0.289629 0.061429 H\n0.098399 0.295723 0.433805 H\n0.454680 0.235541 0.437601 H\n0.891432 0.229476 0.469956 H\n0.494097 0.710371 0.438571 H\n0.505903 0.289629 0.561429 H\n0.108568 0.770524 0.530044 H\n0.545320 0.764459 0.562399 H\n0.901601 0.704277 0.566195 H\n0.005903 0.710371 0.938571 H\n0.401601 0.295723 0.933805 H\n0.045320 0.235541 0.937601 H\n0.608568 0.229476 0.969956 H\n0.646652 0.729918 0.996321 O\n0.103883 0.229897 0.997669 O\n0.394664 0.853110 0.071647 O\n0.134308 0.757520 0.115054 O\n0.236039 0.438279 0.126091 O\n0.931010 0.345088 0.098087 O\n0.666642 0.278582 0.091605 O\n0.759603 0.943816 0.120785 O\n0.787881 0.454935 0.221509 O\n0.567069 0.573077 0.227537 O\n0.275969 0.968331 0.217985 O\n0.067069 0.426923 0.272463 O\n0.287881 0.545065 0.278491 O\n0.553965 0.976217 0.222193 O\n0.053965 0.023783 0.277807 O\n0.775969 0.031669 0.282015 O\n0.736039 0.561721 0.373909 O\n0.634308 0.242480 0.384946 O\n0.259603 0.056184 0.379215 O\n0.894664 0.146890 0.428353 O\n0.166642 0.721418 0.408395 O\n0.431010 0.654912 0.401913 O\n0.146652 0.270082 0.503679 O\n0.396117 0.229897 0.497669 O\n0.603883 0.770103 0.502331 O\n0.853348 0.729918 0.496321 O\n0.568990 0.345088 0.598087 O\n0.833358 0.278582 0.591605 O\n0.105336 0.853110 0.571647 O\n0.740397 0.943816 0.620785 O\n0.365692 0.757520 0.615054 O\n0.263961 0.438279 0.626091 O\n0.224031 0.968331 0.717985 O\n0.946035 0.976217 0.722193 O\n0.446035 0.023783 0.777807 O\n0.712119 0.454935 0.721509 O\n0.932931 0.573077 0.727537 O\n0.724031 0.031669 0.782015 O\n0.432931 0.426923 0.772463 O\n0.212119 0.545065 0.778491 O\n0.240397 0.056184 0.879215 O\n0.333358 0.721418 0.908395 O\n0.068990 0.654912 0.901913 O\n0.763961 0.561721 0.873909 O\n0.865692 0.242480 0.884946 O\n0.605336 0.146890 0.928353 O\n0.896117 0.770103 0.002331 O\n0.353348 0.270082 0.003679 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 3.0190260205824826,
"density_atomic": 0.09574958247647962,
"volume": 919.0640598523418,
"volume_molar": 6.289469472599849,
"formula_full": "Li4 V12 P8 H16 O48",
"formula_reduced": "LiV3P2(HO3)4",
"formula_anonymous": "AB2C3D4E12",
"energy": -653.3924143099999,
"energy_per_atom": -7.424913798977272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.01641431,
"band_gap": 2.0421000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.777000Z",
"spacegroup": 14
}
]
}