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"updated_at": "2022-09-04T14:37:02.676817Z",
"structure_string": "I6 Cl6 O6\n1.0\n9.448392 -0.144950 -0.320938\n-3.893549 8.610075 -0.320940\n-3.893553 -5.933457 6.247436\nI Cl O\n6 6 6\ndirect\n0.248669 0.722588 0.584020 I\n0.277411 0.415979 0.751331 I\n0.415979 0.751330 0.277411 I\n0.584020 0.248669 0.722589 I\n0.722588 0.584020 0.248669 I\n0.751331 0.277411 0.415980 I\n0.931784 0.877286 0.646891 Cl\n0.353109 0.068215 0.122713 Cl\n0.877287 0.646891 0.931785 Cl\n0.122713 0.353108 0.068216 Cl\n0.646891 0.931784 0.877287 Cl\n0.068216 0.122713 0.353109 Cl\n0.145226 0.523628 0.698655 O\n0.301345 0.854773 0.476372 O\n0.476372 0.301345 0.854774 O\n0.523628 0.698654 0.145226 O\n0.698655 0.145226 0.523628 O\n0.854774 0.476371 0.301345 O\n",
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{
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"created_at": "2022-09-04T14:37:40.573614Z",
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"structure_string": "Mg12 Mn8 Si12 O48\n1.0\n9.564288 0.000000 -3.381486\n-4.782145 8.282917 -3.381486\n-0.000000 -0.000000 10.144460\nMg Mn Si O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375001 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.750000 0.125000 0.375000 Mg\n0.750001 0.625000 0.875000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875001 0.750000 0.625000 Mg\n0.625001 0.875000 0.750000 Mg\n0.875002 0.625000 0.250000 Mg\n1.000000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n1.000000 0.500000 0.999999 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.999999 Mn\n0.500000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.375000 0.625000 0.750000 Si\n0.125001 0.875000 0.250000 Si\n0.625000 0.375000 0.250000 Si\n0.375001 0.250000 0.625000 Si\n0.750001 0.375000 0.625000 Si\n0.125001 0.750000 0.875000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.625001 0.750000 0.375000 Si\n0.250000 0.625000 0.375000 Si\n0.750001 0.875000 0.125000 Si\n0.875000 0.125000 0.749999 Si\n0.191207 0.213459 0.589289 O\n0.786542 0.410710 0.808792 O\n0.022252 0.308793 0.898082 O\n0.124170 0.601919 0.910711 O\n0.213459 0.589290 0.191208 O\n0.213459 0.124170 0.022252 O\n0.589290 0.191208 0.213459 O\n0.601918 0.191208 0.477749 O\n0.713459 0.691208 0.089289 O\n0.910712 0.286542 0.308793 O\n0.808793 0.786542 0.410710 O\n0.101918 0.624169 0.410710 O\n0.691208 0.089289 0.713458 O\n0.089289 0.713458 0.691207 O\n0.977750 0.786542 0.875831 O\n0.808794 0.522252 0.398083 O\n0.410710 0.101918 0.624169 O\n0.398082 0.808793 0.522251 O\n0.875832 0.977749 0.786541 O\n0.624169 0.410710 0.101918 O\n0.101919 0.977749 0.691208 O\n0.398082 0.089289 0.875830 O\n0.089290 0.875832 0.398082 O\n0.522251 0.624169 0.713458 O\n0.624169 0.713458 0.522251 O\n0.691207 0.101918 0.977748 O\n0.522251 0.398082 0.808792 O\n0.308793 0.910711 0.286541 O\n0.410712 0.808793 0.786541 O\n0.286542 0.477749 0.375831 O\n0.022251 0.213459 0.124169 O\n0.191208 0.477749 0.601919 O\n0.589289 0.898082 0.375831 O\n0.124170 0.022252 0.213459 O\n0.477750 0.601919 0.191208 O\n0.375832 0.589290 0.898082 O\n0.898082 0.022252 0.308792 O\n0.786542 0.875832 0.977748 O\n0.601919 0.910711 0.124170 O\n0.477748 0.375830 0.286540 O\n0.375830 0.286542 0.477749 O\n0.308793 0.898082 0.022252 O\n0.286542 0.308793 0.910711 O\n0.713459 0.522252 0.624170 O\n0.977750 0.691208 0.101918 O\n0.875832 0.398082 0.089290 O\n0.910711 0.124170 0.601918 O\n0.898082 0.375830 0.589288 O\n",
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"created_at": "2022-09-04T14:36:00.983043Z",
"updated_at": "2022-09-04T14:36:00.983071Z",
"structure_string": "Ca12 Mn8 Si12 O48\n1.0\n9.882427 0.000000 -3.493966\n-4.941214 8.558433 -3.493966\n-0.000000 -0.000000 10.481897\nCa Mn Si O\n12 8 12 48\ndirect\n0.875001 0.625000 0.250000 Ca\n0.625001 0.875000 0.749999 Ca\n0.875000 0.749999 0.624999 Ca\n0.625000 0.249999 0.875000 Ca\n0.750001 0.625000 0.875000 Ca\n0.750001 0.125000 0.375000 Ca\n0.250001 0.375000 0.125000 Ca\n0.250000 0.875000 0.624999 Ca\n0.375000 0.749999 0.125000 Ca\n0.125000 0.249999 0.374999 Ca\n0.375001 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 1.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.500000 -0.000000 1.000000 Mn\n0.000000 0.000000 0.500001 Mn\n0.000000 0.500000 1.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250001 0.125000 0.875001 Si\n0.625000 0.749999 0.375000 Si\n0.250000 0.625000 0.374999 Si\n0.375001 0.625000 0.750000 Si\n0.875001 0.125000 0.750000 Si\n0.750001 0.375000 0.625000 Si\n0.125000 0.749999 0.875000 Si\n0.625001 0.375000 0.250000 Si\n0.375000 0.249999 0.625000 Si\n0.750001 0.875000 0.125000 Si\n0.125000 0.875000 0.250000 Si\n0.875000 0.249999 0.125000 Si\n0.194251 0.204795 0.588431 O\n0.795205 0.411569 0.805749 O\n0.010545 0.305749 0.894181 O\n0.116364 0.605820 0.911569 O\n0.204795 0.588431 0.194251 O\n0.204796 0.116364 0.010545 O\n0.588431 0.194251 0.204795 O\n0.605820 0.194251 0.489456 O\n0.704796 0.694250 0.088431 O\n0.911570 0.295205 0.305749 O\n0.805750 0.795205 0.411569 O\n0.105820 0.616363 0.411569 O\n0.694251 0.088431 0.704795 O\n0.088432 0.704795 0.694251 O\n0.989456 0.795205 0.883635 O\n0.805750 0.510545 0.394180 O\n0.411569 0.105820 0.616364 O\n0.394181 0.805749 0.510544 O\n0.883636 0.989455 0.795204 O\n0.616364 0.411569 0.105820 O\n0.105820 0.989455 0.694251 O\n0.394180 0.088431 0.883636 O\n0.088432 0.883636 0.394180 O\n0.510544 0.616363 0.704795 O\n0.616364 0.704795 0.510544 O\n0.694251 0.105820 0.989455 O\n0.510544 0.394180 0.805749 O\n0.305749 0.911568 0.295204 O\n0.411570 0.805749 0.795205 O\n0.295205 0.489455 0.383635 O\n0.010545 0.204795 0.116364 O\n0.194251 0.489455 0.605819 O\n0.588431 0.894180 0.383635 O\n0.116364 0.010545 0.204795 O\n0.489456 0.605820 0.194251 O\n0.383636 0.588431 0.894180 O\n0.894181 0.010545 0.305749 O\n0.795205 0.883636 0.989455 O\n0.605820 0.911568 0.116363 O\n0.489456 0.383636 0.295204 O\n0.383637 0.295205 0.489455 O\n0.305750 0.894180 0.010544 O\n0.295205 0.305749 0.911569 O\n0.704796 0.510545 0.616363 O\n0.989456 0.694250 0.105819 O\n0.883636 0.394180 0.088430 O\n0.911570 0.116364 0.605820 O\n0.894180 0.383636 0.588431 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Si",
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],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.793763020080778,
"density_atomic": 0.09023857511521388,
"volume": 886.5388210957278,
"volume_molar": 6.673576962303662,
"formula_full": "Ca12 Mn8 Si12 O48",
"formula_reduced": "Ca3Mn2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy_above_hull": 2.732894177137931,
"spacegroup": 230
},
{
"id": "jvasp-42521",
"created_at": "2022-09-04T14:37:50.883800Z",
"updated_at": "2022-09-04T14:37:50.883819Z",
"structure_string": "Li4 Ti4 Ni2 O12\n1.0\n5.130907 -0.037658 -0.000000\n-2.611021 4.417032 0.000000\n0.000000 -0.000000 10.253982\nLi Ti Ni O\n4 4 2 12\ndirect\n0.165513 0.665512 0.750000 Li\n0.334488 0.834487 0.250000 Li\n0.665513 0.165512 0.750000 Li\n0.834488 0.334487 0.250000 Li\n0.160180 0.839819 0.500000 Ti\n0.339820 0.660180 0.000000 Ti\n0.660181 0.339819 0.000000 Ti\n0.839820 0.160180 0.500000 Ti\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Ni\n0.504904 0.142431 0.391062 O\n0.844786 0.844785 0.398445 O\n0.357569 0.995095 0.891062 O\n0.655214 0.655213 0.898444 O\n0.344786 0.344786 0.101555 O\n0.004904 0.642431 0.108937 O\n0.495096 0.857568 0.608937 O\n0.142431 0.504904 0.391062 O\n0.995096 0.357568 0.891062 O\n0.857569 0.495095 0.608937 O\n0.155214 0.155214 0.601555 O\n0.642431 0.004904 0.108937 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 3.7936463920265986,
"density_atomic": 0.09508100023450072,
"volume": 231.3816634841959,
"volume_molar": 6.33369521265809,
"formula_full": "Li4 Ti4 Ni2 O12",
"formula_reduced": "Li2Ti2NiO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.4742209151515158,
"spacegroup": 64
}
]
}