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{
"id": "mp-684804",
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{
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"structure_string": "Ca2 Fe4 O8\n1.0\n1.532679 -5.009366 0.000000\n1.532679 5.009366 0.000000\n0.000000 0.000000 10.136888\nCa Fe O\n2 4 8\ndirect\n0.609775 0.390225 0.750000 Ca\n0.390225 0.609775 0.250000 Ca\n0.135405 0.864595 0.070735 Fe\n0.864595 0.135405 0.929265 Fe\n0.135405 0.864595 0.429265 Fe\n0.864595 0.135405 0.570735 Fe\n0.768659 0.231341 0.392169 O\n0.231341 0.768659 0.607831 O\n0.231341 0.768659 0.892169 O\n0.768659 0.231341 0.107831 O\n0.060232 0.939768 0.250000 O\n0.939768 0.060232 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1201056",
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"structure_string": "B4 Pb12 O16 F4\n1.0\n6.630500 0.000000 0.000000\n0.000000 7.777482 0.000000\n0.000000 0.000000 12.158541\nB Pb O F\n4 12 16 4\ndirect\n0.250000 0.979083 0.500000 B\n0.750000 0.020917 0.000000 B\n0.750000 0.020917 0.500000 B\n0.250000 0.979083 0.000000 B\n0.469668 0.329474 0.395199 Pb\n0.530332 0.670526 0.895199 Pb\n0.030332 0.329474 0.604801 Pb\n0.969668 0.670526 0.104801 Pb\n0.530332 0.670526 0.604801 Pb\n0.469668 0.329474 0.104801 Pb\n0.969668 0.670526 0.395199 Pb\n0.030332 0.329474 0.895199 Pb\n0.438334 0.893559 0.250000 Pb\n0.561666 0.106441 0.750000 Pb\n0.061666 0.893559 0.750000 Pb\n0.938334 0.106441 0.250000 Pb\n0.585975 0.192159 0.250000 O\n0.414025 0.807841 0.750000 O\n0.914025 0.192159 0.750000 O\n0.085975 0.807841 0.250000 O\n0.297057 0.067697 0.404109 O\n0.702943 0.932303 0.904109 O\n0.202943 0.067697 0.595891 O\n0.797057 0.932303 0.095891 O\n0.702943 0.932303 0.595891 O\n0.297057 0.067697 0.095891 O\n0.797057 0.932303 0.404109 O\n0.202943 0.067697 0.904109 O\n0.750000 0.200424 0.500000 O\n0.250000 0.799576 0.000000 O\n0.250000 0.799576 0.500000 O\n0.750000 0.200424 0.000000 O\n0.200608 0.423826 0.250000 F\n0.799392 0.576174 0.750000 F\n0.299392 0.423826 0.750000 F\n0.700608 0.576174 0.250000 F\n",
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{
"id": "mp-770894",
"created_at": "2022-09-04T14:44:56.740931Z",
"structure_string": "Li16 Cr8 P8 O32 F8\n1.0\n6.641794 0.000000 0.000000\n0.000000 10.516958 0.000000\n0.000000 0.000000 11.057409\nLi Cr P O F\n16 8 8 32 8\ndirect\n0.750000 0.027762 0.273873 Li\n0.250000 0.230683 0.082366 Li\n0.526360 0.243249 0.336943 Li\n0.973640 0.243249 0.336943 Li\n0.026360 0.256751 0.836943 Li\n0.473640 0.256751 0.836943 Li\n0.750000 0.269317 0.582366 Li\n0.250000 0.472238 0.773873 Li\n0.750000 0.527762 0.226127 Li\n0.250000 0.730683 0.417634 Li\n0.526360 0.743249 0.163057 Li\n0.973640 0.743249 0.163057 Li\n0.026360 0.756751 0.663057 Li\n0.473640 0.756751 0.663057 Li\n0.750000 0.769317 0.917634 Li\n0.250000 0.972238 0.726127 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.750000 0.020538 0.744124 P\n0.750000 0.244424 0.078457 P\n0.250000 0.255576 0.578457 P\n0.250000 0.479462 0.244124 P\n0.750000 0.520538 0.755876 P\n0.750000 0.744424 0.421543 P\n0.250000 0.755576 0.921543 P\n0.250000 0.979462 0.255876 P\n0.250000 0.030352 0.121642 O\n0.059756 0.035810 0.318489 O\n0.440244 0.035810 0.318489 O\n0.250000 0.107352 0.557979 O\n0.750000 0.167700 0.742775 O\n0.557559 0.192539 0.015201 O\n0.942441 0.192539 0.015201 O\n0.750000 0.213916 0.213549 O\n0.250000 0.286084 0.713549 O\n0.057559 0.307461 0.515201 O\n0.442441 0.307461 0.515201 O\n0.250000 0.332300 0.242775 O\n0.750000 0.392648 0.057979 O\n0.559756 0.464190 0.818489 O\n0.940244 0.464190 0.818489 O\n0.750000 0.469648 0.621642 O\n0.250000 0.530352 0.378358 O\n0.059756 0.535810 0.181511 O\n0.440244 0.535810 0.181511 O\n0.250000 0.607352 0.942021 O\n0.750000 0.667700 0.757225 O\n0.557559 0.692539 0.484799 O\n0.942441 0.692539 0.484799 O\n0.750000 0.713916 0.286451 O\n0.250000 0.786084 0.786451 O\n0.057559 0.807461 0.984799 O\n0.442441 0.807461 0.984799 O\n0.250000 0.832300 0.257225 O\n0.750000 0.892648 0.442021 O\n0.559756 0.964190 0.681511 O\n0.940244 0.964190 0.681511 O\n0.750000 0.969648 0.878358 O\n0.250000 0.069388 0.869472 F\n0.750000 0.150712 0.449842 F\n0.250000 0.349288 0.949842 F\n0.750000 0.430612 0.369472 F\n0.250000 0.569388 0.630528 F\n0.750000 0.650712 0.050158 F\n0.250000 0.849288 0.550158 F\n0.750000 0.930612 0.130528 F\n",
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{
"id": "mp-1202442",
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"structure_string": "Na4 Al4 Si6 O28\n1.0\n0.000000 9.282217 9.650325\n3.365808 0.000000 9.650325\n3.365808 9.282217 0.000000\nNa Al Si O\n4 4 6 28\ndirect\n0.148830 0.428169 0.933874 Na\n0.489127 0.933874 0.428169 Na\n0.821831 0.101170 0.760873 Na\n0.316126 0.760873 0.101170 Na\n0.427453 0.496629 0.760782 Al\n0.315136 0.760782 0.496629 Al\n0.753371 0.822547 0.934864 Al\n0.489218 0.934864 0.822547 Al\n0.752690 0.247310 0.247310 Si\n0.002690 0.497310 0.497310 Si\n0.426208 0.258405 0.991924 Si\n0.323463 0.991924 0.258405 Si\n0.991595 0.823792 0.926537 Si\n0.258076 0.926537 0.823792 Si\n0.659537 0.289688 0.475359 O\n0.575416 0.475359 0.289688 O\n0.960312 0.590463 0.674584 O\n0.774641 0.674584 0.590463 O\n0.467367 0.379048 0.894700 O\n0.258884 0.894700 0.379048 O\n0.870952 0.782633 0.991116 O\n0.355300 0.991116 0.782633 O\n0.187758 0.621647 0.881604 O\n0.308991 0.881604 0.621647 O\n0.628353 0.062242 0.941009 O\n0.368396 0.941009 0.062242 O\n0.421968 0.158677 0.878762 O\n0.540592 0.878762 0.158677 O\n0.091323 0.828032 0.709408 O\n0.371238 0.709408 0.828032 O\n0.182983 0.442979 0.259898 O\n0.114141 0.259898 0.442979 O\n0.807021 0.067017 0.135859 O\n0.990102 0.135859 0.067017 O\n0.036195 0.824043 0.413618 O\n0.726144 0.413618 0.824043 O\n0.425957 0.213805 0.523856 O\n0.836382 0.523856 0.213805 O\n0.584644 0.079696 0.479189 O\n0.856471 0.479189 0.079696 O\n0.170304 0.665356 0.393529 O\n0.770811 0.393529 0.665356 O\n",
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{
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{
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{
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O\n0.047447 0.160696 0.404047 O\n0.404047 0.047447 0.160696 O\n0.056920 0.856562 0.536908 O\n0.463092 0.556920 0.643438 O\n0.356562 0.963092 0.943080 O\n0.556920 0.643438 0.463092 O\n0.963092 0.943080 0.356562 O\n0.856562 0.536908 0.056920 O\n0.943080 0.356562 0.963092 O\n0.536908 0.056920 0.856562 O\n0.643438 0.463092 0.556920 O\n0.443080 0.143438 0.036908 O\n0.036908 0.443080 0.143438 O\n0.143438 0.036908 0.443080 O\n0.356356 0.671359 0.689864 O\n0.310136 0.856356 0.828641 O\n0.171359 0.810136 0.643644 O\n0.856356 0.828641 0.310136 O\n0.810136 0.643644 0.171359 O\n0.671359 0.689864 0.356356 O\n0.643644 0.171359 0.810136 O\n0.689864 0.356356 0.671359 O\n0.828641 0.310136 0.856356 O\n0.143644 0.328641 0.189864 O\n0.189864 0.143644 0.328641 O\n0.328641 0.189864 0.143644 O\n0.701209 0.655822 0.904446 O\n0.095554 0.201209 0.844178 O\n0.155822 0.595554 0.298791 O\n0.201209 0.844178 0.095554 O\n0.595554 0.298791 0.155822 O\n0.655822 0.904446 0.701209 O\n0.298791 0.155822 0.595554 O\n0.904446 0.701209 0.655822 O\n0.844178 0.095554 0.201209 O\n0.798791 0.344178 0.404446 O\n0.404446 0.798791 0.344178 O\n0.344178 0.404446 0.798791 O\n0.740834 0.586992 0.763764 O\n0.236236 0.240834 0.913008 O\n0.086992 0.736236 0.259166 O\n0.240834 0.913008 0.236236 O\n0.736236 0.259166 0.086992 O\n0.586992 0.763764 0.740834 O\n0.259166 0.086992 0.736236 O\n0.763764 0.740834 0.586992 O\n0.913008 0.236236 0.240834 O\n0.759166 0.413008 0.263764 O\n0.263764 0.759166 0.413008 O\n0.413008 0.263764 0.759166 O\n0.494522 0.886670 0.687567 O\n0.312433 0.994522 0.613330 O\n0.386670 0.812433 0.505478 O\n0.994522 0.613330 0.312433 O\n0.812433 0.505478 0.386670 O\n0.886670 0.687567 0.494522 O\n0.505478 0.386670 0.812433 O\n0.687567 0.494522 0.886670 O\n0.613330 0.312433 0.994522 O\n0.005478 0.113330 0.187567 O\n0.187567 0.005478 0.113330 O\n0.113330 0.187567 0.005478 O\n0.104192 0.617545 0.529722 O\n0.470278 0.604192 0.882455 O\n0.117545 0.970278 0.895808 O\n0.604192 0.882455 0.470278 O\n0.970278 0.895808 0.117545 O\n0.617545 0.529722 0.104192 O\n0.895808 0.117545 0.970278 O\n0.529722 0.104192 0.617545 O\n0.882455 0.470278 0.604192 O\n0.395808 0.382455 0.029722 O\n0.029722 0.395808 0.382455 O\n0.382455 0.029722 0.395808 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Li",
"La",
"H",
"N",
"O"
],
"chemical_system": "H-La-Li-N-O",
"density": 2.436191718501084,
"density_atomic": 0.0805463092294771,
"volume": 2483.0436293511393,
"volume_molar": 7.4766191245869145,
"formula_full": "Li12 La8 H24 N36 O120",
"formula_reduced": "Li3La2H6(N3O10)3",
"formula_anonymous": "A2B3C6D9E30",
"energy": -1322.19828422,
"energy_per_atom": -6.6109914211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1239.75828422,
"band_gap": 3.5098,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0064235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.753000Z",
"spacegroup": 198
}
]
}