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{
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{
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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Rb1 Mg6 Nb1\n1.0\n6.781595 0.000000 0.000000\n0.000000 6.781595 0.000000\n0.000000 0.000000 4.492134\nRb Mg Nb\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.714313 0.285687 0.000000 Mg\n0.285687 0.714313 0.000000 Mg\n0.714313 0.714313 0.000000 Mg\n0.285687 0.285687 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n",
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"density": 2.6058613516473703,
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"formula_full": "Rb1 Mg6 Nb1",
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{
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"created_at": "2022-09-04T14:40:18.062485Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.365740 4.365740 4.479673\n4.365740 -4.365740 4.479673\n4.365740 4.365740 -4.479673\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.662643 0.016098 0.041096 Na\n0.975002 0.621547 0.958904 Na\n0.983902 0.024998 0.646545 Na\n0.378453 0.337357 0.353455 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.517400 0.250959 0.759333 Si\n0.749041 0.508374 0.266441 Si\n0.491626 0.758067 0.240667 Si\n0.241933 0.482600 0.733559 Si\n0.000000 0.000000 0.000000 Cl\n0.698005 0.311982 0.309048 O\n0.708499 0.423986 0.016635 O\n0.308136 0.291501 0.715487 O\n0.688018 0.997066 0.386023 O\n0.002934 0.388957 0.690952 O\n0.407351 0.691864 0.983365 O\n0.611043 0.301995 0.613977 O\n0.286223 0.562266 0.572640 O\n0.437734 0.010374 0.723957 O\n0.286417 0.713777 0.276043 O\n0.989626 0.713583 0.427360 O\n0.576014 0.592649 0.284513 O\n",
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"chemical_system": "Al-Be-Cl-Na-O-Si",
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"density_atomic": 0.06734506798434703,
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"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
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"spacegroup": 82
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{
"id": "mp-555498",
"created_at": "2022-09-04T14:40:20.303197Z",
"structure_string": "Ba6 Er2 Mn4 O18\n1.0\n2.953946 -5.116384 0.000000\n2.953946 5.116384 0.000000\n0.000000 0.000000 14.425628\nBa Er Mn O\n6 2 4 18\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.908440 Ba\n0.333333 0.666667 0.408440 Ba\n0.333333 0.666667 0.091560 Ba\n0.666667 0.333333 0.591560 Ba\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.333333 0.666667 0.840842 Mn\n0.666667 0.333333 0.340842 Mn\n0.666667 0.333333 0.159158 Mn\n0.333333 0.666667 0.659158 Mn\n0.178958 0.357916 0.912742 O\n0.821042 0.642084 0.412742 O\n0.821042 0.642084 0.087258 O\n0.178958 0.357916 0.587258 O\n0.178958 0.821042 0.912742 O\n0.642084 0.821042 0.912742 O\n0.821042 0.178958 0.412742 O\n0.357916 0.178958 0.412742 O\n0.821042 0.178958 0.087258 O\n0.357916 0.178958 0.087258 O\n0.178958 0.821042 0.587258 O\n0.642084 0.821042 0.587258 O\n0.045520 0.522760 0.750000 O\n0.477240 0.522760 0.750000 O\n0.954480 0.477240 0.250000 O\n0.522760 0.477240 0.250000 O\n0.477240 0.954480 0.750000 O\n0.522760 0.045520 0.250000 O\n",
"nsites": 30,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Er-Mn-O",
"density": 6.345288778524624,
"density_atomic": 0.06880038149611743,
"volume": 436.0440937626628,
"volume_molar": 8.753063034017979,
"formula_full": "Ba6 Er2 Mn4 O18",
"formula_reduced": "Ba3ErMn2O9",
"formula_anonymous": "AB2C3D9",
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}
]
}