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{
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"formula_full": "Sr2 P4 H12 O18",
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{
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"structure_string": "Cu1 Ni3 O4\n1.0\n9.822144 -1.493595 0.000000\n9.822144 1.493595 0.000000\n9.595022 0.000000 2.576994\nCu Ni O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250062 0.250062 0.250062 Ni\n0.500000 0.500000 0.500000 Ni\n0.749938 0.749938 0.749938 Ni\n0.125053 0.125053 0.125053 O\n0.376430 0.376430 0.376430 O\n0.623570 0.623570 0.623570 O\n0.874947 0.874947 0.874947 O\n",
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{
"id": "mp-758643",
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"structure_string": "V4 C8 O24\n1.0\n7.134126 0.000000 0.000000\n0.000000 7.605943 0.000000\n0.000000 0.000000 9.237958\nV C O\n4 8 24\ndirect\n0.736668 0.144524 0.370591 V\n0.236668 0.355476 0.870591 V\n0.763332 0.644524 0.370591 V\n0.263332 0.855476 0.870591 V\n0.075015 0.219468 0.594867 C\n0.921325 0.246371 0.098824 C\n0.421325 0.253629 0.598824 C\n0.575015 0.280532 0.094867 C\n0.424985 0.719468 0.594867 C\n0.578675 0.746371 0.098824 C\n0.078675 0.753629 0.598824 C\n0.924985 0.780532 0.094867 C\n0.286867 0.074433 0.868317 O\n0.952324 0.154279 0.516206 O\n0.925802 0.155138 0.213239 O\n0.549549 0.205589 0.215827 O\n0.565371 0.207272 0.532927 O\n0.255580 0.196222 0.536629 O\n0.755580 0.303778 0.036629 O\n0.065371 0.292728 0.032927 O\n0.049549 0.294411 0.715827 O\n0.425802 0.344862 0.713239 O\n0.452324 0.345721 0.016206 O\n0.786867 0.425567 0.368317 O\n0.213133 0.574433 0.868317 O\n0.547676 0.654279 0.516206 O\n0.574198 0.655138 0.213239 O\n0.950451 0.705589 0.215827 O\n0.934629 0.707272 0.532927 O\n0.244420 0.696222 0.536629 O\n0.744420 0.803778 0.036629 O\n0.434629 0.792728 0.032927 O\n0.450451 0.794411 0.715827 O\n0.074198 0.844862 0.713239 O\n0.047676 0.845721 0.016206 O\n0.713133 0.925567 0.368317 O\n",
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{
"id": "mp-556225",
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"structure_string": "Ag4 S2\n1.0\n7.549481 0.000000 0.000000\n0.000000 4.223035 0.000000\n0.000000 1.487861 3.968908\nAg S\n4 2\ndirect\n0.750000 0.130570 0.108110 Ag\n0.250000 0.869430 0.891890 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.750000 0.736430 0.710199 S\n0.250000 0.263570 0.289801 S\n",
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},
{
"id": "mp-1219673",
"created_at": "2022-09-04T14:47:42.632137Z",
"structure_string": "Rb1 Ti6 Se8\n1.0\n0.000104 0.000019 -3.595838\n-4.984893 -8.636007 0.000188\n-4.989934 8.638915 0.000099\nRb Ti Se\n1 6 8\ndirect\n0.500000 0.000000 0.000000 Rb\n0.749735 0.362185 0.870003 Ti\n0.749742 0.130095 0.492266 Ti\n0.749678 0.507830 0.637955 Ti\n0.250265 0.637815 0.129997 Ti\n0.250258 0.869905 0.507734 Ti\n0.250322 0.492170 0.362045 Ti\n0.749980 0.666646 0.333298 Se\n0.250020 0.333354 0.666702 Se\n0.751731 0.051273 0.698763 Se\n0.751819 0.301236 0.352392 Se\n0.751690 0.647626 0.948965 Se\n0.248269 0.948727 0.301237 Se\n0.248181 0.698764 0.647608 Se\n0.248310 0.352374 0.051035 Se\n",
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"elements": [
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],
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"formula_full": "Rb1 Ti6 Se8",
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{
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"structure_string": "Sm2 Ni4 As4\n1.0\n4.186867 0.000000 0.000000\n0.000000 4.186867 0.000000\n0.000000 0.000000 9.431012\nSm Ni As\n2 4 4\ndirect\n0.000000 0.500000 0.248662 Sm\n0.500000 0.000000 0.751338 Sm\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.621509 Ni\n0.500000 0.000000 0.378491 Ni\n0.000000 0.000000 0.500000 As\n0.500000 0.500000 0.500000 As\n0.000000 0.500000 0.871110 As\n0.500000 0.000000 0.128890 As\n",
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{
"id": "mp-1209587",
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{
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{
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{
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"spacegroup": 8
},
{
"id": "mp-10729",
"created_at": "2022-09-04T14:47:43.791807Z",
"structure_string": "Pd4 O2\n1.0\n4.542347 0.000000 0.000000\n0.000000 4.542347 0.000000\n0.000000 0.000000 4.542347\nPd O\n4 2\ndirect\n0.250000 0.250000 0.750000 Pd\n0.750000 0.250000 0.250000 Pd\n0.250000 0.750000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pd",
"O"
],
"chemical_system": "O-Pd",
"density": 8.10903117235241,
"density_atomic": 0.0640192123786506,
"volume": 93.72186531305883,
"volume_molar": 9.406771086750028,
"formula_full": "Pd4 O2",
"formula_reduced": "Pd2O",
"formula_anonymous": "AB2",
"energy": -32.93426201,
"energy_per_atom": -5.489043668333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.56026201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.221000Z",
"spacegroup": 224
},
{
"id": "mp-861547",
"created_at": "2022-09-04T14:47:43.828475Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.911796 5.229458 0.000000\n-2.911796 5.229458 0.000000\n0.000000 3.284873 4.861175\nLi Mn Co O\n4 1 3 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.250770 0.763170 0.724378 O\n0.741823 0.741823 0.735724 O\n0.740072 0.740072 0.268962 O\n0.763170 0.250770 0.724378 O\n0.236830 0.749230 0.275622 O\n0.259928 0.259928 0.731038 O\n0.258177 0.258177 0.264276 O\n0.749230 0.236830 0.275622 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.346386825536164,
"density_atomic": 0.1080764589267322,
"volume": 148.0433404174244,
"volume_molar": 5.5721114660895426,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -106.15470357,
"energy_per_atom": -6.634668973125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.07670357,
"band_gap": 0.4348999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.648000Z",
"spacegroup": 12
}
]
}