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{
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{
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{
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"structure_string": "Nd1 Sm1 Ti4 O12\n1.0\n0.000000 3.849798 3.878194\n0.000000 -3.849798 3.878194\n7.725746 0.000000 0.000000\nNd Sm Ti O\n1 1 4 12\ndirect\n0.522717 0.522717 -0.000000 Nd\n0.978435 0.978435 0.500000 Sm\n0.490630 0.009632 0.749237 Ti\n0.490630 0.009632 0.250763 Ti\n0.009632 0.490630 0.250763 Ti\n0.009632 0.490630 0.749237 Ti\n0.780683 0.216917 0.737150 O\n0.216917 0.780683 0.737150 O\n0.216917 0.780683 0.262850 O\n0.780683 0.216917 0.262850 O\n0.734645 0.734645 0.719487 O\n0.294085 0.294085 0.793306 O\n0.294085 0.294085 0.206694 O\n0.734645 0.734645 0.280513 O\n0.513453 0.951162 -0.000000 O\n0.447968 0.030680 0.500000 O\n0.951162 0.513453 0.000000 O\n0.030680 0.447968 0.500000 O\n",
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{
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{
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"created_at": "2022-09-04T14:48:29.659517Z",
"structure_string": "K2 Gd2 Mo4 O16\n1.0\n5.260043 5.424421 0.000000\n-5.260043 5.424421 0.000000\n0.000000 5.175761 5.886931\nK Gd Mo O\n2 2 4 16\ndirect\n0.200196 0.799804 0.750000 K\n0.799804 0.200196 0.250000 K\n0.770622 0.229378 0.750000 Gd\n0.229378 0.770622 0.250000 Gd\n0.694254 0.697189 0.760753 Mo\n0.305746 0.302811 0.239247 Mo\n0.302811 0.305746 0.739247 Mo\n0.697189 0.694254 0.260753 Mo\n0.613706 0.767750 0.561885 O\n0.386294 0.232250 0.438115 O\n0.232250 0.386294 0.938115 O\n0.767750 0.613706 0.061885 O\n0.383413 0.069224 0.873226 O\n0.616587 0.930776 0.126774 O\n0.930776 0.616587 0.626774 O\n0.069224 0.383413 0.373226 O\n0.584172 0.367912 0.971964 O\n0.415828 0.632088 0.028036 O\n0.632088 0.415828 0.528036 O\n0.367912 0.584172 0.471964 O\n0.793724 0.951338 0.690650 O\n0.206276 0.048662 0.309350 O\n0.048662 0.206276 0.809350 O\n0.951338 0.793724 0.190650 O\n",
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{
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"created_at": "2022-09-04T14:39:36.238665Z",
"structure_string": "Gd2 C4 O12\n1.0\n3.909607 -7.554238 0.000000\n3.909607 7.554238 0.000000\n0.000000 0.000000 4.873906\nGd C O\n2 4 12\ndirect\n0.211336 0.796101 0.500000 Gd\n0.796101 0.211336 0.500000 Gd\n0.109690 0.109690 0.500000 C\n0.897592 0.897592 0.500000 C\n0.584608 0.032376 0.000000 C\n0.032376 0.584608 0.000000 C\n0.100084 0.251192 0.500000 O\n0.251192 0.100084 0.500000 O\n0.756412 0.907334 0.500000 O\n0.907334 0.756412 0.500000 O\n0.498481 0.992085 0.765940 O\n0.992085 0.498481 0.234060 O\n0.498481 0.992085 0.234060 O\n0.992085 0.498481 0.765940 O\n0.771117 0.129766 0.000000 O\n0.129766 0.771117 0.000000 O\n0.638263 0.375696 0.500000 O\n0.375696 0.638263 0.500000 O\n",
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -103.78892439999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.872000Z",
"spacegroup": 4
},
{
"id": "mp-1220872",
"created_at": "2022-09-04T14:40:26.057808Z",
"structure_string": "Na1 Sr2 Ta3 O9\n1.0\n2.856774 -4.948077 0.000000\n2.856774 4.948077 0.000000\n0.000000 0.000000 6.994274\nNa Sr Ta O\n1 2 3 9\ndirect\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.329464 Sr\n0.333333 0.666667 0.670536 Sr\n0.000000 0.000000 0.500000 Ta\n0.666667 0.333333 0.836168 Ta\n0.333333 0.666667 0.163832 Ta\n0.831588 0.168412 0.663415 O\n0.500000 0.500000 0.000000 O\n0.168412 0.831588 0.336585 O\n0.663176 0.831588 0.336585 O\n0.336824 0.168412 0.663415 O\n0.000000 0.500000 0.000000 O\n0.831588 0.663176 0.663415 O\n0.500000 0.000000 0.000000 O\n0.168412 0.336824 0.336585 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Ta",
"O"
],
"chemical_system": "Na-O-Sr-Ta",
"density": 7.432600146845603,
"density_atomic": 0.07585885577705145,
"volume": 197.73564795236135,
"volume_molar": 7.938612701592839,
"formula_full": "Na1 Sr2 Ta3 O9",
"formula_reduced": "NaSr2Ta3O9",
"formula_anonymous": "AB2C3D9",
"energy": -133.34764522,
"energy_per_atom": -8.889843014666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.16464522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.138000Z",
"spacegroup": 164
}
]
}