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{
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{
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{
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"structure_string": "Na6 Sm2 Mn6 As6 O30\n1.0\n5.637849 -9.765042 0.000000\n5.637849 9.765042 0.000000\n0.000000 0.000000 6.126456\nNa Sm Mn As O\n6 2 6 6 30\ndirect\n0.839939 0.729927 0.750000 Na\n0.889988 0.160061 0.750000 Na\n0.270073 0.110012 0.750000 Na\n0.160061 0.270073 0.250000 Na\n0.110012 0.839939 0.250000 Na\n0.729927 0.889988 0.250000 Na\n0.333333 0.666667 0.250000 Sm\n0.666667 0.333333 0.750000 Sm\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.213813 0.399526 0.750000 As\n0.185714 0.786187 0.750000 As\n0.600474 0.814286 0.750000 As\n0.786187 0.600474 0.250000 As\n0.814286 0.213813 0.250000 As\n0.399526 0.185714 0.250000 As\n0.524326 0.613769 0.250000 O\n0.089443 0.475674 0.250000 O\n0.386231 0.910557 0.250000 O\n0.475674 0.386231 0.750000 O\n0.910557 0.524326 0.750000 O\n0.613769 0.089443 0.750000 O\n0.308282 0.482272 0.517745 O\n0.173990 0.691718 0.517745 O\n0.517728 0.826010 0.517745 O\n0.691718 0.517728 0.017745 O\n0.826010 0.308282 0.017745 O\n0.482272 0.173990 0.017745 O\n0.691718 0.517728 0.482255 O\n0.826010 0.308282 0.482255 O\n0.482272 0.173990 0.482255 O\n0.308282 0.482272 0.982255 O\n0.173990 0.691718 0.982255 O\n0.517728 0.826010 0.982255 O\n0.073195 0.421958 0.750000 O\n0.348763 0.926805 0.750000 O\n0.578042 0.651237 0.750000 O\n0.926805 0.578042 0.250000 O\n0.651237 0.073195 0.250000 O\n0.421958 0.348763 0.250000 O\n0.149960 0.228417 0.750000 O\n0.078457 0.850040 0.750000 O\n0.771583 0.921543 0.750000 O\n0.850040 0.771583 0.250000 O\n0.921543 0.149960 0.250000 O\n0.228417 0.078457 0.250000 O\n",
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{
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{
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{
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"structure_string": "Li6 Cr2 Co6 O16\n1.0\n1.651421 -5.647704 0.066685\n-0.013165 3.125015 -4.989427\n8.718681 5.669889 -0.028145\nLi Cr Co O\n6 2 6 16\ndirect\n0.253658 0.247775 0.251043 Li\n0.746369 0.752358 0.748945 Li\n0.752535 0.744702 0.250543 Li\n0.247442 0.255358 0.749453 Li\n0.250838 0.751981 0.253859 Li\n0.749170 0.248077 0.746121 Li\n0.499815 0.499905 0.500048 Cr\n0.000124 0.999892 0.000131 Cr\n0.500087 0.499949 0.000010 Co\n0.999929 0.999994 0.499980 Co\n0.500050 0.999958 0.999977 Co\n0.999919 0.500043 0.499964 Co\n0.000051 0.499967 0.999977 Co\n0.500015 0.000107 0.499951 Co\n0.379382 0.620614 0.111745 O\n0.872041 0.129879 0.620361 O\n0.127963 0.870227 0.379587 O\n0.620730 0.379313 0.888216 O\n0.372409 0.147752 0.106053 O\n0.872170 0.642125 0.608241 O\n0.852281 0.627669 0.106034 O\n0.354756 0.130819 0.609067 O\n0.867767 0.132118 0.104694 O\n0.371471 0.631973 0.606479 O\n0.628400 0.368194 0.393533 O\n0.132325 0.867846 0.895383 O\n0.645119 0.869206 0.390915 O\n0.147766 0.372059 0.894036 O\n0.127596 0.357945 0.391651 O\n0.627824 0.852196 0.894003 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.317956868534177,
"density_atomic": 0.10329338419417958,
"volume": 290.43486409161966,
"volume_molar": 5.830132110570677,
"formula_full": "Li6 Cr2 Co6 O16",
"formula_reduced": "Li3CrCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -203.93636556,
"energy_per_atom": -6.797878852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -179.11836556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.994000Z",
"spacegroup": 12
},
{
"id": "mp-14873",
"created_at": "2022-09-04T14:40:27.677799Z",
"structure_string": "K4 Nb8 Si1 P4 O34\n1.0\n10.781159 0.000000 0.000000\n0.000000 10.781159 0.000000\n0.000000 0.000000 6.525080\nK Nb Si P O\n4 8 1 4 34\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.300171 K\n0.500000 0.000000 0.699829 K\n0.000000 0.000000 0.500000 K\n0.177954 0.177954 0.000000 Nb\n0.822046 0.822046 0.000000 Nb\n0.822046 0.177954 0.000000 Nb\n0.177954 0.822046 0.000000 Nb\n0.500000 0.186610 0.202182 Nb\n0.813390 0.500000 0.797818 Nb\n0.186610 0.500000 0.797818 Nb\n0.500000 0.813390 0.202182 Nb\n0.500000 0.500000 0.000000 Si\n0.240163 0.240163 0.500000 P\n0.240163 0.759837 0.500000 P\n0.759837 0.759837 0.500000 P\n0.759837 0.240163 0.500000 P\n0.161126 0.196366 0.313230 O\n0.838874 0.803634 0.313230 O\n0.803634 0.161126 0.686770 O\n0.196366 0.838874 0.686770 O\n0.838874 0.196366 0.313230 O\n0.803634 0.838874 0.686770 O\n0.196366 0.161126 0.686770 O\n0.161126 0.803634 0.313230 O\n0.824556 0.000000 0.028178 O\n0.000000 0.824556 0.971822 O\n0.000000 0.175444 0.971822 O\n0.175444 0.000000 0.028178 O\n0.500000 0.374605 0.148644 O\n0.625395 0.500000 0.851356 O\n0.374605 0.500000 0.851356 O\n0.500000 0.625395 0.148644 O\n0.378056 0.214395 0.459241 O\n0.500000 0.000000 0.253636 O\n0.000000 0.500000 0.746364 O\n0.363062 0.827524 0.021606 O\n0.172476 0.363062 0.978394 O\n0.827524 0.636938 0.978394 O\n0.636938 0.172476 0.021606 O\n0.172476 0.636938 0.978394 O\n0.827524 0.363062 0.978394 O\n0.636938 0.827524 0.021606 O\n0.363062 0.172476 0.021606 O\n0.378056 0.785605 0.459241 O\n0.214395 0.378056 0.540759 O\n0.785605 0.621944 0.540759 O\n0.621944 0.214395 0.459241 O\n0.214395 0.621944 0.540759 O\n0.785605 0.378056 0.540759 O\n0.621944 0.785605 0.459241 O\n",
"nsites": 51,
"nelements": 5,
"elements": [
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"Nb",
"Si",
"P",
"O"
],
"chemical_system": "K-Nb-O-P-Si",
"density": 3.493474493158848,
"density_atomic": 0.06724398356779099,
"volume": 758.4321643970592,
"volume_molar": 8.95565735472657,
"formula_full": "K4 Nb8 Si1 P4 O34",
"formula_reduced": "K4Nb8Si(P2O17)2",
"formula_anonymous": "AB4C4D8E34",
"energy": -430.73239531,
"energy_per_atom": -8.44573324137255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -407.37439531,
"band_gap": 1.7856999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.317000Z",
"spacegroup": 115
}
]
}