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{
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{
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{
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{
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"structure_string": "Li2 Cr1 O3\n1.0\n1.969940 -4.727750 0.000000\n1.969940 4.727750 0.000000\n0.000000 0.000000 2.963786\nLi Cr O\n2 1 3\ndirect\n0.654002 0.345998 0.500000 Li\n0.345998 0.654002 0.500000 Li\n0.000000 0.000000 0.000000 Cr\n0.135171 0.864829 0.500000 O\n0.864829 0.135171 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Ba2 Li3 Y3 Mo8 O32\n1.0\n5.293106 0.000000 0.000000\n2.608888 6.470452 0.000000\n0.370339 0.195207 19.322571\nBa Li Y Mo O\n2 3 3 8 32\ndirect\n0.028503 0.941591 0.737378 Ba\n0.969430 0.059538 0.265693 Ba\n0.309142 0.370638 0.742362 Li\n0.694080 0.626112 0.258948 Li\n0.849840 0.292587 0.464839 Li\n0.856890 0.295273 0.033489 Y\n0.151089 0.706596 0.528304 Y\n0.142869 0.705206 0.967774 Y\n0.734529 0.524458 0.650168 Mo\n0.736089 0.521310 0.849775 Mo\n0.267093 0.473889 0.350724 Mo\n0.264375 0.479147 0.150577 Mo\n0.429171 0.117855 0.589930 Mo\n0.452356 0.120337 0.908349 Mo\n0.568544 0.883518 0.408410 Mo\n0.548232 0.879178 0.091823 Mo\n0.475939 0.598308 0.718420 O\n0.932320 0.602883 0.789477 O\n0.523098 0.403958 0.281264 O\n0.065709 0.397023 0.209573 O\n0.302654 0.909598 0.605861 O\n0.774713 0.910359 0.897191 O\n0.681662 0.092101 0.393674 O\n0.226547 0.088917 0.102340 O\n0.906629 0.704155 0.635318 O\n0.391038 0.703960 0.868132 O\n0.106536 0.291391 0.362824 O\n0.609353 0.295271 0.131719 O\n0.585914 0.485791 0.571353 O\n0.926154 0.480342 0.932752 O\n0.401479 0.526954 0.430966 O\n0.075780 0.519228 0.067377 O\n0.735103 0.026861 0.537901 O\n0.221945 0.037673 0.963649 O\n0.269949 0.955617 0.465099 O\n0.778121 0.961640 0.036045 O\n0.179922 0.342077 0.548634 O\n0.489561 0.337740 0.956536 O\n0.833681 0.674911 0.453852 O\n0.511882 0.661564 0.043076 O\n0.538644 0.167257 0.673839 O\n0.290729 0.175690 0.827550 O\n0.458563 0.830283 0.325340 O\n0.709829 0.824047 0.172266 O\n0.995235 0.296230 0.682112 O\n0.720262 0.283678 0.824218 O\n0.000166 0.699421 0.317906 O\n0.278652 0.717840 0.175193 O\n",
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"id": "mp-1205312",
"created_at": "2022-09-04T14:48:06.506836Z",
"structure_string": "Ca8 Mn4 O16\n1.0\n-0.000008 5.304305 0.000004\n5.304300 -0.000008 0.000005\n2.652136 2.652139 -11.901658\nCa Mn O\n8 4 16\ndirect\n0.697690 0.947690 0.104629 Ca\n0.447690 0.197689 0.604630 Ca\n0.947690 0.697690 0.604628 Ca\n0.197690 0.447690 0.104630 Ca\n0.052310 0.302311 0.395371 Ca\n0.802310 0.552311 0.895369 Ca\n0.302311 0.052310 0.895372 Ca\n0.552310 0.802310 0.395370 Ca\n0.624998 0.375000 0.250002 Mn\n0.375006 0.625001 0.749999 Mn\n0.874995 0.124997 0.750000 Mn\n0.125001 0.874997 0.250000 Mn\n0.543078 0.293078 0.413783 O\n0.293077 0.543078 0.913784 O\n0.793077 0.043078 0.913785 O\n0.043077 0.793077 0.413785 O\n0.206923 0.956923 0.086215 O\n0.956923 0.206924 0.586214 O\n0.456921 0.706922 0.586217 O\n0.706923 0.456922 0.086216 O\n0.375001 0.624999 0.250000 O\n0.125000 0.875000 0.750000 O\n0.624998 0.375002 0.750000 O\n0.874999 0.125001 0.250000 O\n0.375001 0.125002 0.250000 O\n0.125002 0.375001 0.750000 O\n0.625000 0.874999 0.750000 O\n0.874999 0.624999 0.250000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.949098134368283,
"density_atomic": 0.08361685591530688,
"volume": 334.86071311220314,
"volume_molar": 7.20206553341309,
"formula_full": "Ca8 Mn4 O16",
"formula_reduced": "Ca2MnO4",
"formula_anonymous": "AB2C4",
"energy": -208.43078929,
"energy_per_atom": -7.4439567603571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.76678929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.009000Z",
"spacegroup": 139
},
{
"id": "mp-1044670",
"created_at": "2022-09-04T14:48:06.552721Z",
"structure_string": "Zn2 Ag4 O8\n1.0\n5.423062 -3.217774 0.000000\n5.423062 3.217774 0.000000\n3.513796 0.000000 5.236116\nZn Ag O\n2 4 8\ndirect\n0.008023 0.008023 0.008023 Zn\n0.626360 0.626360 0.626360 Zn\n0.243693 0.243693 0.243693 Ag\n0.626097 0.123004 0.626097 Ag\n0.626097 0.626097 0.123004 Ag\n0.123004 0.626097 0.626097 Ag\n0.825749 0.387699 0.387699 O\n0.387699 0.387699 0.825749 O\n0.387699 0.825749 0.387699 O\n0.379833 0.379833 0.379833 O\n0.878961 0.878961 0.878961 O\n0.866659 0.403469 0.866659 O\n0.866659 0.866659 0.403469 O\n0.403469 0.866659 0.866659 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Ag",
"O"
],
"chemical_system": "Ag-O-Zn",
"density": 6.272472992995004,
"density_atomic": 0.07661056635399745,
"volume": 182.74241617415606,
"volume_molar": 7.86071823588049,
"formula_full": "Zn2 Ag4 O8",
"formula_reduced": "Zn(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -62.47524536,
"energy_per_atom": -4.4625175257142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.97924536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0129731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.904000Z",
"spacegroup": 160
}
]
}