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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": "La2 Si4 Ni18\n1.0\n-4.933852 4.933852 3.106956\n4.933852 -4.933852 3.106956\n4.933852 4.933852 -3.106956\nLa Si Ni\n2 4 18\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 La\n0.125000 0.375000 0.750000 Si\n0.625000 0.875000 0.250000 Si\n0.625000 0.375000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.250000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.188972 0.517739 0.078799 Ni\n0.188972 0.110173 0.671232 Ni\n0.767739 0.938972 0.578799 Ni\n0.767739 0.188941 0.828768 Ni\n0.438941 0.517739 0.328768 Ni\n0.438941 0.110173 0.921201 Ni\n0.360173 0.938972 0.171232 Ni\n0.360173 0.188941 0.421201 Ni\n0.061028 0.232261 0.421201 Ni\n0.061028 0.639827 0.828768 Ni\n0.482261 0.811028 0.921201 Ni\n0.482261 0.561059 0.671232 Ni\n0.811059 0.232261 0.171232 Ni\n0.811059 0.639827 0.578799 Ni\n0.889827 0.811028 0.328768 Ni\n0.889827 0.561059 0.078799 Ni\n",
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{
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{
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{
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"structure_string": "Zn4 Sn6 O16\n1.0\n3.167455 -5.486193 0.000000\n3.167455 5.486193 0.000000\n0.000000 0.000000 9.506121\nZn Sn O\n4 6 16\ndirect\n0.666667 0.333333 0.040117 Zn\n0.333333 0.666667 0.540117 Zn\n0.666667 0.333333 0.404554 Zn\n0.333333 0.666667 0.904554 Zn\n0.671847 0.835923 0.244672 Sn\n0.835923 0.164077 0.744672 Sn\n0.164077 0.328153 0.244672 Sn\n0.835923 0.671847 0.744672 Sn\n0.328153 0.164077 0.744672 Sn\n0.164077 0.835923 0.244672 Sn\n0.833521 0.166479 0.139563 O\n0.667043 0.833521 0.639563 O\n0.166479 0.332957 0.639563 O\n0.833521 0.667043 0.139563 O\n0.332957 0.166479 0.139563 O\n0.166479 0.833521 0.639563 O\n0.516384 0.483616 0.870455 O\n0.032767 0.516384 0.370455 O\n0.483616 0.967233 0.370455 O\n0.516384 0.032767 0.870455 O\n0.000000 0.000000 0.358018 O\n0.000000 0.000000 0.858018 O\n0.333333 0.666667 0.126745 O\n0.967233 0.483616 0.870455 O\n0.483616 0.516384 0.370455 O\n0.666667 0.333333 0.626745 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "O-Sn-Zn",
"density": 6.181576208020254,
"density_atomic": 0.07869705474115093,
"volume": 330.3808520600774,
"volume_molar": 7.652307675055853,
"formula_full": "Zn4 Sn6 O16",
"formula_reduced": "Zn2Sn3O8",
"formula_anonymous": "A2B3C8",
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"energy_per_atom": -6.108364885384615,
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"formation_energy": null,
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"energy_uncorrected": -147.82548702,
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"updated_at": "2021-11-28T01:38:28.152000Z",
"spacegroup": 186
},
{
"id": "mp-540905",
"created_at": "2022-09-04T14:47:57.698406Z",
"structure_string": "Y4 Al4 Ge4 O20\n1.0\n5.674490 0.000000 0.000000\n0.000000 7.326743 0.000000\n0.000000 0.000000 8.419885\nY Al Ge O\n4 4 4 20\ndirect\n0.000000 0.357250 0.326104 Y\n0.000000 0.642750 0.673896 Y\n0.000000 0.857250 0.173896 Y\n0.000000 0.142750 0.826104 Y\n0.249571 0.500000 0.000000 Al\n0.750429 0.000000 0.500000 Al\n0.750429 0.500000 0.000000 Al\n0.249571 0.000000 0.500000 Al\n0.500000 0.120248 0.144264 Ge\n0.500000 0.879752 0.855736 Ge\n0.500000 0.620248 0.355736 Ge\n0.500000 0.379752 0.644264 Ge\n0.000000 0.339129 0.053240 O\n0.000000 0.660871 0.946760 O\n0.000000 0.839129 0.446760 O\n0.000000 0.160871 0.553240 O\n0.500000 0.346590 0.068914 O\n0.500000 0.653410 0.931086 O\n0.500000 0.846590 0.431086 O\n0.500000 0.153410 0.568914 O\n0.253263 0.105704 0.287385 O\n0.253263 0.894296 0.712615 O\n0.746737 0.605704 0.212615 O\n0.746737 0.394296 0.787385 O\n0.746737 0.894296 0.712615 O\n0.746737 0.105704 0.287385 O\n0.253263 0.394296 0.787385 O\n0.253263 0.605704 0.212615 O\n0.285154 0.000000 0.000000 O\n0.714846 0.500000 0.500000 O\n0.714846 0.000000 0.000000 O\n0.285154 0.500000 0.500000 O\n",
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"nelements": 4,
"elements": [
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"Ge",
"O"
],
"chemical_system": "Al-Ge-O-Y",
"density": 5.095054950405035,
"density_atomic": 0.09141259238864495,
"volume": 350.06118045477245,
"volume_molar": 6.587867822845002,
"formula_full": "Y4 Al4 Ge4 O20",
"formula_reduced": "YAlGeO5",
"formula_anonymous": "ABCD5",
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"updated_at": "2021-11-28T01:38:28.152000Z",
"spacegroup": 55
}
]
}