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{
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{
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"structure_string": "K2 Ca8 Si16 H32 O56 F2\n1.0\n9.968225 0.000000 0.000000\n0.000000 9.968225 0.000000\n0.000000 0.000000 12.422813\nK Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.709951 0.704130 0.000000 Ca\n0.204130 0.209951 0.500000 Ca\n0.295870 0.709951 0.000000 Ca\n0.209951 0.795870 0.500000 Ca\n0.795870 0.790049 0.500000 Ca\n0.290049 0.295870 0.000000 Ca\n0.790049 0.204130 0.500000 Ca\n0.704130 0.290049 0.000000 Ca\n0.543456 0.713853 0.243308 Si\n0.786147 0.956544 0.256692 Si\n0.713853 0.456544 0.243308 Si\n0.043456 0.786147 0.743308 Si\n0.786147 0.956544 0.743308 Si\n0.713853 0.456544 0.756692 Si\n0.956544 0.213853 0.256692 Si\n0.543456 0.713853 0.756692 Si\n0.213853 0.043456 0.743308 Si\n0.956544 0.213853 0.743308 Si\n0.213853 0.043456 0.256692 Si\n0.456544 0.286147 0.756692 Si\n0.043456 0.786147 0.256692 Si\n0.286147 0.543456 0.756692 Si\n0.286147 0.543456 0.243308 Si\n0.456544 0.286147 0.243308 Si\n0.898522 0.435247 0.600316 H\n0.435247 0.101478 0.399684 H\n0.410964 0.677809 0.469114 H\n0.398522 0.064753 0.899684 H\n0.822191 0.089036 0.030886 H\n0.910964 0.822191 0.030886 H\n0.435247 0.101478 0.600316 H\n0.589036 0.322191 0.469114 H\n0.564753 0.898522 0.600316 H\n0.822191 0.089036 0.969114 H\n0.101478 0.564753 0.399684 H\n0.177809 0.910964 0.969114 H\n0.064753 0.601478 0.100316 H\n0.677809 0.589036 0.530886 H\n0.089036 0.177809 0.969114 H\n0.398522 0.064753 0.100316 H\n0.910964 0.822191 0.969114 H\n0.322191 0.410964 0.469114 H\n0.935247 0.398522 0.899684 H\n0.601478 0.935247 0.899684 H\n0.898522 0.435247 0.399684 H\n0.564753 0.898522 0.399684 H\n0.677809 0.589036 0.469114 H\n0.101478 0.564753 0.600316 H\n0.322191 0.410964 0.530886 H\n0.935247 0.398522 0.100316 H\n0.601478 0.935247 0.100316 H\n0.064753 0.601478 0.899684 H\n0.589036 0.322191 0.530886 H\n0.410964 0.677809 0.530886 H\n0.177809 0.910964 0.030886 H\n0.089036 0.177809 0.030886 H\n0.023796 0.776382 0.387787 O\n0.661620 0.607715 0.717557 O\n0.838380 0.107715 0.782443 O\n0.698200 0.938786 0.111785 O\n0.223618 0.023796 0.387787 O\n0.476204 0.276382 0.112213 O\n0.198200 0.561214 0.611785 O\n0.276382 0.523796 0.887787 O\n0.661620 0.607715 0.282443 O\n0.938786 0.301800 0.111785 O\n0.976204 0.223618 0.612213 O\n0.373916 0.126084 0.750000 O\n0.723618 0.476204 0.887787 O\n0.061214 0.698200 0.888215 O\n0.976204 0.223618 0.387787 O\n0.126084 0.626084 0.750000 O\n0.523796 0.723618 0.112213 O\n0.873916 0.373916 0.250000 O\n0.373916 0.126084 0.250000 O\n0.873916 0.373916 0.750000 O\n0.223618 0.023796 0.612213 O\n0.392285 0.661620 0.717557 O\n0.161620 0.892285 0.782443 O\n0.338380 0.392285 0.717557 O\n0.838380 0.107715 0.217557 O\n0.161620 0.892285 0.217557 O\n0.938786 0.301800 0.888215 O\n0.023796 0.776382 0.612213 O\n0.698200 0.938786 0.888215 O\n0.061214 0.698200 0.111785 O\n0.301800 0.061214 0.888215 O\n0.626084 0.873916 0.250000 O\n0.126084 0.626084 0.250000 O\n0.392285 0.661620 0.282443 O\n0.776382 0.976204 0.387787 O\n0.626084 0.873916 0.750000 O\n0.801800 0.438786 0.611785 O\n0.301800 0.061214 0.111785 O\n0.523796 0.723618 0.887787 O\n0.198200 0.561214 0.388215 O\n0.892285 0.838380 0.217557 O\n0.892285 0.838380 0.782443 O\n0.438786 0.198200 0.388215 O\n0.561214 0.801800 0.611785 O\n0.607715 0.338380 0.282443 O\n0.723618 0.476204 0.112213 O\n0.107715 0.161620 0.217557 O\n0.338380 0.392285 0.282443 O\n0.107715 0.161620 0.782443 O\n0.276382 0.523796 0.112213 O\n0.438786 0.198200 0.611785 O\n0.607715 0.338380 0.717557 O\n0.776382 0.976204 0.612213 O\n0.476204 0.276382 0.887787 O\n0.561214 0.801800 0.388215 O\n0.801800 0.438786 0.388215 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
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"formula_full": "K2 Ca8 Si16 H32 O56 F2",
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{
"id": "mp-753882",
"created_at": "2022-09-04T14:42:19.485514Z",
"structure_string": "Li6 Mn1 V1 P2 C2 O14\n1.0\n0.477684 4.984407 0.000224\n-0.000550 0.000348 6.601329\n8.563596 0.141059 -0.000704\nLi Mn V P C O\n6 1 1 2 2 14\ndirect\n0.794297 0.250005 0.104399 Li\n0.202876 0.749999 0.895910 Li\n0.267295 0.024141 0.274623 Li\n0.267219 0.475741 0.274702 Li\n0.733723 0.523270 0.724863 Li\n0.733706 0.976821 0.724896 Li\n0.218286 0.249978 0.663128 Mn\n0.791947 0.750015 0.327133 V\n0.732621 0.249993 0.409031 P\n0.267057 0.750006 0.589666 P\n0.671231 0.750020 0.037688 C\n0.327075 0.249985 0.964943 C\n0.919814 0.749957 0.067504 O\n0.394502 0.249985 0.107300 O\n0.487696 0.750090 0.159091 O\n0.168769 0.749899 0.425593 O\n0.418113 0.249966 0.425643 O\n0.581607 0.750020 0.569303 O\n0.821562 0.250081 0.575800 O\n0.512806 0.249966 0.844701 O\n0.606161 0.750026 0.895478 O\n0.078568 0.250008 0.938010 O\n0.842740 0.066437 0.307460 O\n0.842595 0.433521 0.307445 O\n0.158807 0.933715 0.692829 O\n0.158927 0.566355 0.692862 O\n",
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{
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{
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"id": "mp-1235701",
"created_at": "2022-09-04T14:42:12.368915Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n5.883192 -0.390699 -1.622576\n-2.177308 6.947672 0.053972\n0.427735 0.225210 5.730587\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.099455 0.642324 0.592353 Li\n0.189031 0.671047 0.116001 Al\n0.805338 0.325516 0.831884 Al\n0.255693 0.400443 0.888591 H\n0.761940 0.502117 0.185901 H\n0.254421 0.971451 0.872553 H\n0.755014 0.104281 0.169990 H\n0.734551 0.832105 0.802914 Pb\n0.253167 0.193510 0.369733 Pb\n0.147307 0.473726 0.876115 O\n0.845170 0.535719 0.053377 O\n0.134563 0.838850 0.869725 O\n0.863736 0.138409 0.058335 O\n0.165650 0.831860 0.343985 F\n0.786449 0.148832 0.602291 F\n0.228091 0.522166 0.373307 F\n0.769079 0.495994 0.591479 F\n0.506735 0.778756 0.142727 F\n0.486276 0.222527 0.821239 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Li",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Li-O-Pb",
"density": 4.646768848043016,
"density_atomic": 0.08088652504649962,
"volume": 234.89697436102463,
"volume_molar": 7.445171808948428,
"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.79921635,
"energy_per_atom": -5.673642965789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.27921635,
"band_gap": 0.3006999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9992172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.663000Z",
"spacegroup": 1
}
]
}