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{
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{
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{
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{
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"structure_string": "Y2 Br6\n1.0\n5.336561 -9.243194 0.000000\n5.336561 9.243194 0.000000\n0.000000 0.000000 3.752101\nY Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.218320 0.436639 0.250000 Br\n0.563361 0.781680 0.250000 Br\n0.218320 0.781680 0.250000 Br\n0.781680 0.563361 0.750000 Br\n0.436639 0.218320 0.750000 Br\n0.781680 0.218320 0.750000 Br\n",
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"formula_full": "Y2 Br6",
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{
"id": "mp-1095904",
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"structure_string": "Ba2 Hg1 Au1\n1.0\n-6.716582 6.903016 9.508558\n6.716582 -6.903016 9.508558\n6.716582 6.903016 -9.508558\nBa Hg Au\n2 1 1\ndirect\n0.230495 0.000000 0.230495 Ba\n0.769505 0.000000 0.769505 Ba\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n",
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"formula_full": "Ba2 Hg1 Au1",
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{
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"created_at": "2022-09-04T14:42:44.027650Z",
"structure_string": "Ca1 V4 P4 O20\n1.0\n4.946062 0.010977 1.901453\n1.570476 9.690557 3.457083\n0.091584 0.020255 7.419317\nCa V P O\n1 4 4 20\ndirect\n0.000000 0.750000 0.750000 Ca\n0.052092 0.468809 0.042911 V\n0.000000 0.750000 0.250000 V\n0.500000 0.249999 0.750000 V\n0.947909 0.031191 0.457089 V\n0.597444 0.045301 0.171892 P\n0.402557 0.454700 0.328108 P\n0.328461 0.964094 0.790104 P\n0.671540 0.535907 0.709896 P\n0.282928 0.076826 0.264426 O\n0.252786 0.399487 0.235258 O\n0.040086 0.846399 0.398860 O\n0.246951 0.862088 0.000928 O\n0.308544 0.612981 0.303961 O\n0.277095 0.116171 0.797168 O\n0.333102 0.378215 0.554376 O\n0.223272 0.324819 0.939108 O\n0.747215 0.100513 0.264742 O\n0.159955 0.950752 0.666844 O\n0.717073 0.423174 0.235575 O\n0.359878 0.577139 0.812789 O\n0.776727 0.175181 0.560893 O\n0.666897 0.121785 0.945625 O\n0.840045 0.549249 0.833156 O\n0.691457 0.887018 0.196039 O\n0.753049 0.637913 0.499072 O\n0.959915 0.653600 0.101140 O\n0.640123 0.922860 0.687210 O\n0.722905 0.383829 0.702832 O\n",
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"formula_full": "Ca1 V4 P4 O20",
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{
"id": "mp-568854",
"created_at": "2022-09-04T14:42:44.033145Z",
"structure_string": "Cs6 Re6 Br6 Cl18\n1.0\n7.250885 -7.306777 0.000000\n7.250885 7.306777 0.000000\n0.000000 0.000000 11.097232\nCs Re Br Cl\n6 6 6 18\ndirect\n0.432793 0.796376 0.750000 Cs\n0.004356 0.004356 0.500000 Cs\n0.487753 0.295585 0.750000 Cs\n0.796376 0.432793 0.250000 Cs\n0.004356 0.004356 0.000000 Cs\n0.295585 0.487753 0.250000 Cs\n0.918067 0.634249 0.750000 Re\n0.011797 0.449107 0.638085 Re\n0.011797 0.449107 0.861915 Re\n0.449107 0.011797 0.138085 Re\n0.634249 0.918067 0.250000 Re\n0.449107 0.011797 0.361915 Re\n0.254212 0.111661 0.250000 Br\n0.639688 0.916472 0.482200 Br\n0.916472 0.639688 0.982200 Br\n0.639688 0.916472 0.017800 Br\n0.916472 0.639688 0.517800 Br\n0.111661 0.254212 0.750000 Br\n0.528198 0.222400 0.102666 Cl\n0.822934 0.328688 0.895950 Cl\n0.328688 0.822934 0.395950 Cl\n0.063164 0.339367 0.070103 Cl\n0.339367 0.063164 0.570103 Cl\n0.222400 0.528198 0.602666 Cl\n0.807518 0.863346 0.750000 Cl\n0.222400 0.528198 0.897334 Cl\n0.063164 0.339367 0.429897 Cl\n0.328688 0.822934 0.104050 Cl\n0.863346 0.807519 0.250000 Cl\n0.098045 0.774011 0.750000 Cl\n0.528198 0.222400 0.397334 Cl\n0.699419 0.572044 0.750000 Cl\n0.774011 0.098045 0.250000 Cl\n0.339367 0.063164 0.929897 Cl\n0.572044 0.699419 0.250000 Cl\n0.822934 0.328688 0.604050 Cl\n",
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"formula_full": "Cs6 Re6 Br6 Cl18",
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{
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"structure_string": "K1 Os1 O3\n1.0\n3.931159 0.000000 0.000000\n0.000000 3.931159 0.000000\n0.000000 0.000000 3.931159\nK Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Ca2 P1 Au1\n1.0\n-5.398100 6.143239 8.676373\n5.398100 -6.143239 8.676373\n5.398100 6.143239 -8.676373\nCa P Au\n2 1 1\ndirect\n0.000000 0.230517 0.230517 Ca\n0.000000 0.769483 0.769483 Ca\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.500000 Au\n",
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{
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{
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{
"id": "mp-1101291",
"created_at": "2022-09-04T14:42:44.093321Z",
"structure_string": "Ti3 Mn1 Cr2 P6 O24\n1.0\n7.510125 -4.344093 0.000000\n7.510125 4.344093 0.000000\n4.997365 0.000000 7.092212\nTi Mn Cr P O\n3 1 2 6 24\ndirect\n0.854266 0.854266 0.854266 Ti\n0.645716 0.645716 0.645716 Ti\n0.353367 0.353367 0.353367 Ti\n0.146219 0.146219 0.146219 Mn\n0.001351 0.001351 0.001351 Cr\n0.501111 0.501111 0.501111 Cr\n0.548510 0.953900 0.248268 P\n0.248268 0.548510 0.953900 P\n0.042788 0.746261 0.457122 P\n0.746261 0.457122 0.042788 P\n0.457122 0.042788 0.746261 P\n0.953900 0.248268 0.548510 P\n0.513841 0.883458 0.676585 O\n0.883458 0.676585 0.513841 O\n0.745501 0.940699 0.086110 O\n0.676585 0.513841 0.883458 O\n0.400034 0.980055 0.189113 O\n0.573321 0.762433 0.414649 O\n0.086110 0.745501 0.940699 O\n0.414649 0.573321 0.762433 O\n0.997894 0.808879 0.620037 O\n0.762433 0.414649 0.573321 O\n0.049932 0.902918 0.265617 O\n0.808879 0.620037 0.997894 O\n0.189113 0.400034 0.980055 O\n0.940699 0.086110 0.745501 O\n0.234936 0.581986 0.446069 O\n0.980055 0.189113 0.400034 O\n0.581986 0.446069 0.234936 O\n0.902918 0.265617 0.049932 O\n0.446069 0.234936 0.581986 O\n0.620037 0.997894 0.808879 O\n0.305777 0.499325 0.121954 O\n0.265617 0.049932 0.902918 O\n0.121954 0.305777 0.499325 O\n0.499325 0.121954 0.305777 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mn-O-P-Ti",
"density": 3.1303043633100716,
"density_atomic": 0.07779371586062207,
"volume": 462.76231443294023,
"volume_molar": 7.741166099829294,
"formula_full": "Ti3 Mn1 Cr2 P6 O24",
"formula_reduced": "Ti3MnCr2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -302.97679176,
"energy_per_atom": -8.416021993333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.82279176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0242209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.426000Z",
"spacegroup": 146
}
]
}