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{
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{
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{
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"structure_string": "Mn10 As8 H20 O40\n1.0\n4.724250 9.219361 0.000000\n-4.724250 9.219361 0.000000\n0.000000 1.075114 9.895154\nMn As H O\n10 8 20 40\ndirect\n0.895308 0.104692 0.250000 Mn\n0.104692 0.895308 0.750000 Mn\n0.773747 0.598997 0.685871 Mn\n0.401003 0.226253 0.814129 Mn\n0.226253 0.401003 0.314129 Mn\n0.598997 0.773747 0.185871 Mn\n0.145772 0.202784 0.637131 Mn\n0.797216 0.854228 0.862869 Mn\n0.854228 0.797216 0.362869 Mn\n0.202784 0.145772 0.137131 Mn\n0.903391 0.266287 0.912045 As\n0.733713 0.096609 0.587955 As\n0.096609 0.733713 0.087955 As\n0.266287 0.903391 0.412045 As\n0.578689 0.102255 0.125469 As\n0.897745 0.421311 0.374531 As\n0.421311 0.897745 0.874531 As\n0.102255 0.578689 0.625469 As\n0.690548 0.270966 0.014237 H\n0.729034 0.309452 0.485763 H\n0.309452 0.729034 0.985763 H\n0.270966 0.690548 0.514237 H\n0.166923 0.419185 0.025163 H\n0.580815 0.833077 0.474837 H\n0.833077 0.580815 0.974837 H\n0.419185 0.166923 0.525163 H\n0.088519 0.382895 0.915511 H\n0.617105 0.911481 0.584489 H\n0.911481 0.617105 0.084489 H\n0.382895 0.088519 0.415511 H\n0.515737 0.344764 0.276069 H\n0.655236 0.484263 0.223931 H\n0.484263 0.655236 0.723931 H\n0.344764 0.515737 0.776069 H\n0.400058 0.516124 0.347000 H\n0.483876 0.599942 0.153000 H\n0.599942 0.483876 0.653000 H\n0.516124 0.400058 0.847000 H\n0.015476 0.138487 0.786498 O\n0.861513 0.984524 0.713502 O\n0.984524 0.861513 0.213502 O\n0.138487 0.015476 0.286498 O\n0.890711 0.437419 0.865685 O\n0.562581 0.109289 0.634315 O\n0.109289 0.562581 0.134315 O\n0.437419 0.890711 0.365685 O\n0.980891 0.188736 0.067835 O\n0.811264 0.019109 0.432165 O\n0.019109 0.811264 0.932165 O\n0.188736 0.980891 0.567835 O\n0.598625 0.072468 0.953747 O\n0.927532 0.401375 0.546253 O\n0.401375 0.927532 0.046253 O\n0.072468 0.598625 0.453747 O\n0.381567 0.204379 0.178002 O\n0.795621 0.618433 0.321998 O\n0.618433 0.795621 0.821998 O\n0.204379 0.381567 0.678002 O\n0.677229 0.919388 0.211364 O\n0.080612 0.322771 0.288636 O\n0.322771 0.080612 0.788636 O\n0.919388 0.677229 0.711364 O\n0.658001 0.204542 0.157877 O\n0.795458 0.341999 0.342123 O\n0.341999 0.795458 0.842123 O\n0.204542 0.658001 0.657877 O\n0.710522 0.310910 0.921905 O\n0.689090 0.289478 0.578095 O\n0.289478 0.689090 0.078095 O\n0.310910 0.710522 0.421905 O\n0.182017 0.332885 0.972161 O\n0.667115 0.817983 0.527839 O\n0.817983 0.667115 0.027839 O\n0.332885 0.182017 0.472161 O\n0.423446 0.410307 0.340957 O\n0.589693 0.576554 0.159043 O\n0.576554 0.589693 0.659043 O\n0.410307 0.423446 0.840957 O\n",
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{
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"structure_string": "Ho10 Ge20 Ir8\n1.0\n13.031103 0.000000 0.000000\n0.000000 13.031103 0.000000\n0.000000 0.000000 4.314478\nHo Ge Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Ho\n0.673152 0.173152 0.500000 Ho\n0.326848 0.826848 0.500000 Ho\n0.173152 0.326848 0.500000 Ho\n0.826848 0.673152 0.500000 Ho\n0.884745 0.384745 0.500000 Ho\n0.115255 0.615255 0.500000 Ho\n0.384745 0.115255 0.500000 Ho\n0.615255 0.884745 0.500000 Ho\n0.566914 0.066914 0.000000 Ge\n0.433086 0.933086 0.000000 Ge\n0.066914 0.433086 0.000000 Ge\n0.933086 0.566914 0.000000 Ge\n0.663986 0.699458 0.000000 Ge\n0.336014 0.300542 0.000000 Ge\n0.163986 0.800542 0.000000 Ge\n0.836014 0.199458 0.000000 Ge\n0.300542 0.663986 0.000000 Ge\n0.699458 0.336014 0.000000 Ge\n0.199458 0.163986 0.000000 Ge\n0.800542 0.836014 0.000000 Ge\n0.843834 0.007870 0.500000 Ge\n0.156166 0.992130 0.500000 Ge\n0.343834 0.492130 0.500000 Ge\n0.656166 0.507870 0.500000 Ge\n0.992130 0.843834 0.500000 Ge\n0.007870 0.156166 0.500000 Ge\n0.507870 0.343834 0.500000 Ge\n0.492130 0.656166 0.500000 Ge\n0.752996 0.019005 0.000000 Ir\n0.247004 0.980995 0.000000 Ir\n0.252996 0.480995 0.000000 Ir\n0.747004 0.519005 0.000000 Ir\n0.980995 0.752996 0.000000 Ir\n0.019005 0.247004 0.000000 Ir\n0.519005 0.252996 0.000000 Ir\n0.480995 0.747004 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ho-Ir",
"density": 10.516262383352077,
"density_atomic": 0.05186722138590379,
"volume": 732.6399792514709,
"volume_molar": 11.610687056462728,
"formula_full": "Ho10 Ge20 Ir8",
"formula_reduced": "Ho5(Ge5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -238.32103567,
"energy_per_atom": -6.271606201842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.32103567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0121787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.286000Z",
"spacegroup": 127
},
{
"id": "mp-757628",
"created_at": "2022-09-04T14:42:42.479012Z",
"structure_string": "Li8 Mn10 O20\n1.0\n6.585002 0.000000 0.000000\n-0.148041 7.951183 0.000000\n-3.281585 -0.845796 7.203735\nLi Mn O\n8 10 20\ndirect\n0.317775 0.798591 0.235455 Li\n0.393626 0.904213 0.589586 Li\n0.759578 0.750376 0.513256 Li\n0.240422 0.249624 0.486744 Li\n0.606374 0.095787 0.410414 Li\n0.682225 0.201409 0.764545 Li\n0.906171 0.408082 0.583697 Li\n0.093829 0.591918 0.416303 Li\n0.853165 0.847520 0.892278 Mn\n0.146835 0.152480 0.107722 Mn\n0.043392 0.048242 0.689199 Mn\n0.956608 0.951758 0.310801 Mn\n0.500000 0.000000 0.000000 Mn\n0.539397 0.547745 0.690971 Mn\n0.460603 0.452255 0.309029 Mn\n0.000000 0.500000 0.000000 Mn\n0.347000 0.351720 0.882499 Mn\n0.653000 0.648280 0.117501 Mn\n0.253003 0.015194 0.345721 O\n0.746997 0.984806 0.654279 O\n0.635121 0.893660 0.241102 O\n0.149464 0.948642 0.934941 O\n0.056453 0.850949 0.534368 O\n0.149010 0.374909 0.240124 O\n0.555768 0.760978 0.863978 O\n0.647280 0.428067 0.913852 O\n0.567835 0.347044 0.533949 O\n0.444232 0.239022 0.136022 O\n0.038462 0.273194 0.832133 O\n0.943547 0.149051 0.465632 O\n0.850536 0.051358 0.065059 O\n0.961538 0.726806 0.167867 O\n0.364879 0.106340 0.758898 O\n0.432165 0.652956 0.466051 O\n0.352720 0.571933 0.086148 O\n0.850990 0.625091 0.759876 O\n0.750308 0.538249 0.343541 O\n0.249692 0.461751 0.656459 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.0718973525214475,
"density_atomic": 0.10074841167072547,
"volume": 377.17716209953596,
"volume_molar": 5.97740516215985,
"formula_full": "Li8 Mn10 O20",
"formula_reduced": "Li4Mn5O10",
"formula_anonymous": "A4B5C10",
"energy": -284.91921894,
"energy_per_atom": -7.49787418263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.49921894,
"band_gap": 0.4822999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.827000Z",
"spacegroup": 2
}
]
}