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{
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{
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{
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"structure_string": "Mn1 Ag2 Sn3 S8\n1.0\n-3.785083 2.769880 -5.833365\n3.828295 -4.722021 -7.189819\n-3.796238 -4.725092 -7.157717\nMn Ag Sn S\n1 2 3 8\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.567609 0.318048 0.750450 Sn\n0.432391 0.681952 0.249550 Sn\n0.000000 0.000000 0.000000 Sn\n0.452038 0.192025 0.211035 S\n0.820573 0.596412 0.243016 S\n0.546458 0.334124 0.269472 S\n0.184350 0.941154 0.219223 S\n0.547962 0.807975 0.788965 S\n0.179427 0.403588 0.756984 S\n0.453542 0.665876 0.730528 S\n0.815650 0.058846 0.780777 S\n",
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{
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"structure_string": "Ba4 Bi4 O12\n1.0\n6.244045 0.000000 0.000000\n0.000000 6.280010 0.000000\n0.000000 6.239876 8.808302\nBa Bi O\n4 4 12\ndirect\n0.986649 0.257328 0.249006 Ba\n0.013351 0.742672 0.750994 Ba\n0.513351 0.257328 0.749006 Ba\n0.486649 0.742672 0.250994 Ba\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.727516 0.718154 0.038355 O\n0.008196 0.811419 0.258590 O\n0.739947 0.314400 0.461510 O\n0.260053 0.685600 0.538490 O\n0.760053 0.314400 0.961510 O\n0.239947 0.685600 0.038490 O\n0.772484 0.718154 0.538355 O\n0.227516 0.281846 0.461645 O\n0.991804 0.188581 0.741410 O\n0.508196 0.188581 0.241410 O\n0.491804 0.811419 0.758590 O\n0.272484 0.281846 0.961645 O\n",
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"structure_string": "Li6 V4 Cr2 O12\n1.0\n0.000238 -1.551320 2.536617\n6.058330 -2.851218 -0.001286\n6.993950 8.269783 5.058797\nLi V Cr O\n6 4 2 12\ndirect\n0.333274 0.333444 0.083326 Li\n0.333263 0.333468 0.583310 Li\n0.997201 0.005652 0.249559 Li\n0.997236 0.005567 0.749574 Li\n0.669368 0.661118 0.417073 Li\n0.669369 0.661114 0.917028 Li\n0.999547 0.000926 0.000057 V\n0.667128 0.665735 0.666613 V\n0.999518 0.000982 0.500059 V\n0.667129 0.665749 0.166597 V\n0.333323 0.333364 0.333363 Cr\n0.333305 0.333387 0.833330 Cr\n0.494665 0.010750 0.881124 O\n0.494621 0.010929 0.381122 O\n0.172059 0.655735 0.285533 O\n0.172102 0.655610 0.785566 O\n0.163953 0.672247 0.047991 O\n0.163967 0.672216 0.547981 O\n0.502794 0.994354 0.618675 O\n0.502794 0.994429 0.118702 O\n0.830571 0.339017 0.216579 O\n0.830578 0.338948 0.716581 O\n0.836091 0.327708 0.450121 O\n0.836142 0.327555 0.950141 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.9915984178806116,
"density_atomic": 0.10655973729375239,
"volume": 225.22578048254184,
"volume_molar": 5.651422303528032,
"formula_full": "Li6 V4 Cr2 O12",
"formula_reduced": "Li3V2CrO6",
"formula_anonymous": "AB2C3D6",
"energy": -185.60953802,
"energy_per_atom": -7.733730750833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.56753802,
"band_gap": 1.5825000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.916000Z",
"spacegroup": 12
},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Sn",
"density": 3.4715947793418565,
"density_atomic": 0.07387903422424277,
"volume": 1028.7086288827156,
"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -552.8248135700001,
"energy_per_atom": -7.274010704868422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.82481357,
"band_gap": 2.6995999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0032907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
}
]
}