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{
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{
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"formula_full": "Ba1 Mg14 Co1 O16",
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{
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"structure_string": "Ho4 Mg1 S7\n1.0\n1.896781 6.286469 0.000000\n-1.896781 6.286469 0.000000\n0.000000 2.944033 11.071458\nHo Mg S\n4 1 7\ndirect\n0.692905 0.692905 0.203635 Ho\n0.306594 0.306594 0.802055 Ho\n0.999708 0.999708 0.005231 Ho\n0.113711 0.113711 0.568111 Ho\n0.885592 0.885592 0.421582 Mg\n0.743200 0.743200 0.641127 S\n0.266537 0.266537 0.352554 S\n0.338974 0.338974 0.050525 S\n0.659631 0.659631 0.948610 S\n0.036066 0.036066 0.223393 S\n0.961989 0.961989 0.784935 S\n0.495093 0.495093 0.498241 S\n",
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{
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"formula_full": "Sn16 N16 O8",
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{
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"structure_string": "K8 P12\n1.0\n0.000000 7.473560 9.465750\n4.200229 0.000000 9.465750\n4.200229 7.473560 0.000000\nK P\n8 12\ndirect\n0.375412 0.375412 0.124588 K\n0.124588 0.124588 0.375412 K\n0.636684 0.636684 0.363316 K\n0.363316 0.363316 0.636684 K\n0.886684 0.886684 0.613316 K\n0.125412 0.125412 0.874588 K\n0.874588 0.874588 0.125412 K\n0.613316 0.613316 0.886684 K\n0.205251 0.799170 0.649502 P\n0.605254 0.894746 0.605254 P\n0.355254 0.644746 0.355254 P\n0.450830 0.044749 0.903923 P\n0.644746 0.355254 0.644746 P\n0.346077 0.649502 0.799170 P\n0.903923 0.600498 0.450830 P\n0.894746 0.605254 0.894746 P\n0.649502 0.346077 0.205251 P\n0.044749 0.450830 0.600498 P\n0.799170 0.205251 0.346077 P\n0.600498 0.903923 0.044749 P\n",
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{
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"structure_string": "Ho4 Si4 Rh4\n1.0\n4.240956 0.000000 0.000000\n0.000000 6.883967 0.000000\n0.000000 0.000000 7.400438\nHo Si Rh\n4 4 4\ndirect\n0.250000 0.499591 0.689854 Ho\n0.750000 0.500409 0.310146 Ho\n0.250000 0.999591 0.810146 Ho\n0.750000 0.000409 0.189854 Ho\n0.250000 0.295308 0.104347 Si\n0.750000 0.704692 0.895653 Si\n0.250000 0.795308 0.395653 Si\n0.750000 0.204692 0.604347 Si\n0.750000 0.845773 0.569793 Rh\n0.250000 0.154227 0.430207 Rh\n0.750000 0.345773 0.930207 Rh\n0.250000 0.654227 0.069793 Rh\n",
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{
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{
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{
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{
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"id": "mp-752416",
"created_at": "2022-09-04T14:39:44.086316Z",
"structure_string": "Mg4 Fe4 O12\n1.0\n4.311316 4.861079 0.000000\n-4.311316 4.861079 0.000000\n0.000000 0.002587 5.361173\nMg Fe O\n4 4 12\ndirect\n0.796091 0.591691 0.719679 Mg\n0.591691 0.796091 0.219679 Mg\n0.408309 0.203909 0.780321 Mg\n0.203909 0.408309 0.280321 Mg\n0.912412 0.087588 0.750000 Fe\n0.267662 0.732338 0.750000 Fe\n0.732338 0.267662 0.250000 Fe\n0.087588 0.912412 0.250000 Fe\n0.979205 0.808855 0.609720 O\n0.808855 0.979205 0.109720 O\n0.877119 0.338117 0.914439 O\n0.725488 0.532659 0.368807 O\n0.338117 0.877119 0.414439 O\n0.532659 0.725488 0.868807 O\n0.467341 0.274512 0.131193 O\n0.661883 0.122881 0.585561 O\n0.274512 0.467341 0.631193 O\n0.122881 0.661883 0.085561 O\n0.191145 0.020795 0.890280 O\n0.020795 0.191145 0.390280 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.7878192499823853,
"density_atomic": 0.08900156500331051,
"volume": 224.71514966344782,
"volume_molar": 6.766331310888747,
"formula_full": "Mg4 Fe4 O12",
"formula_reduced": "MgFeO3",
"formula_anonymous": "ABC3",
"energy": -138.72124891,
"energy_per_atom": -6.936062445500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.45324891,
"band_gap": 0.1025999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9994547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.957000Z",
"spacegroup": 15
},
{
"id": "mp-755249",
"created_at": "2022-09-04T14:39:42.174669Z",
"structure_string": "Li8 Ni4 Sn4 O16\n1.0\n3.546605 4.252442 2.596653\n5.228966 3.209151 -5.290395\n-5.229924 3.239716 -5.270696\nLi Ni Sn O\n8 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000012 0.249980 0.250019 Li\n0.000000 0.500000 0.500000 Li\n0.999988 0.750019 0.749980 Li\n0.500000 0.374950 0.874950 Li\n0.500000 0.625050 0.125050 Li\n0.500000 0.874973 0.374973 Li\n0.500000 0.125027 0.625027 Li\n0.000001 0.375225 0.875224 Ni\n0.999999 0.624774 0.124775 Ni\n0.999996 0.875186 0.375178 Ni\n0.000003 0.124820 0.624824 Ni\n0.500000 0.500000 0.500000 Sn\n0.499972 0.750011 0.749989 Sn\n0.500000 0.000000 0.000000 Sn\n0.500028 0.249989 0.250011 Sn\n0.247873 0.240343 0.759711 O\n0.247818 0.490346 0.009666 O\n0.247872 0.740302 0.259670 O\n0.247845 0.990330 0.509683 O\n0.752127 0.759657 0.240289 O\n0.752155 0.009670 0.490317 O\n0.752128 0.259698 0.740330 O\n0.752182 0.509653 0.990334 O\n0.739899 0.624537 0.625600 O\n0.739899 0.874416 0.875478 O\n0.739862 0.124561 0.125565 O\n0.739862 0.374451 0.375454 O\n0.260101 0.125584 0.124522 O\n0.260101 0.375462 0.374400 O\n0.260138 0.625549 0.624546 O\n0.260138 0.875439 0.874435 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.245992037586044,
"density_atomic": 0.09900260491172519,
"volume": 323.22381848975107,
"volume_molar": 6.082810412281161,
"formula_full": "Li8 Ni4 Sn4 O16",
"formula_reduced": "Li2NiSnO4",
"formula_anonymous": "ABC2D4",
"energy": -196.34044438,
"energy_per_atom": -6.135638886875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.18444438,
"band_gap": 1.9166,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.646000Z",
"spacegroup": 10
}
]
}