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{
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{
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{
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{
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"structure_string": "Yb4 Sm8 Cu4 S20\n1.0\n3.881322 0.000000 0.000000\n0.000000 11.710255 0.000000\n0.000000 0.000000 16.665698\nYb Sm Cu S\n4 8 4 20\ndirect\n0.250000 0.801860 0.370457 Yb\n0.250000 0.301860 0.129543 Yb\n0.750000 0.198140 0.629543 Yb\n0.750000 0.698140 0.870457 Yb\n0.250000 0.872953 0.602347 Sm\n0.250000 0.372953 0.897653 Sm\n0.750000 0.127047 0.397653 Sm\n0.750000 0.627047 0.102347 Sm\n0.750000 0.963681 0.184679 Sm\n0.750000 0.463681 0.315321 Sm\n0.250000 0.036319 0.815321 Sm\n0.250000 0.536319 0.684679 Sm\n0.750000 0.588372 0.497443 Cu\n0.750000 0.088372 0.002557 Cu\n0.250000 0.411628 0.502557 Cu\n0.250000 0.911628 0.997443 Cu\n0.750000 0.734064 0.264665 S\n0.750000 0.234064 0.235335 S\n0.250000 0.265936 0.735335 S\n0.250000 0.765936 0.764665 S\n0.250000 0.811556 0.113546 S\n0.250000 0.311556 0.386454 S\n0.750000 0.188444 0.886454 S\n0.750000 0.688444 0.613546 S\n0.750000 0.887310 0.475827 S\n0.750000 0.387310 0.024173 S\n0.250000 0.112690 0.524173 S\n0.250000 0.612690 0.975827 S\n0.250000 0.578896 0.420245 S\n0.250000 0.078896 0.079755 S\n0.750000 0.421104 0.579755 S\n0.750000 0.921104 0.920245 S\n0.250000 0.009940 0.302421 S\n0.250000 0.509940 0.197579 S\n0.750000 0.990060 0.697579 S\n0.750000 0.490060 0.802421 S\n",
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{
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{
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{
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"id": "mp-1178511",
"created_at": "2022-09-04T14:42:37.861989Z",
"structure_string": "Ca2 Ti6 N2 O11\n1.0\n1.886991 7.505383 0.000000\n-1.886991 7.505383 0.000000\n0.000000 1.578004 9.306656\nCa Ti N O\n2 6 2 11\ndirect\n0.553015 0.553015 0.253523 Ca\n0.463556 0.463556 0.772452 Ca\n0.122357 0.122357 0.923534 Ti\n0.162890 0.162890 0.562881 Ti\n0.238215 0.238215 0.249807 Ti\n0.772848 0.772848 0.762652 Ti\n0.836745 0.836745 0.432562 Ti\n0.888730 0.888730 0.106960 Ti\n0.293970 0.293970 0.418673 N\n0.936807 0.936807 0.279236 N\n0.061103 0.061103 0.700438 O\n0.119637 0.119637 0.387677 O\n0.145584 0.145584 0.106923 O\n0.641710 0.641710 0.886434 O\n0.697504 0.697504 0.575072 O\n0.753327 0.753327 0.232156 O\n0.238637 0.238637 0.757676 O\n0.355263 0.355263 0.107406 O\n0.843142 0.843142 0.894523 O\n0.876577 0.876577 0.610856 O\n0.998384 0.998384 0.978557 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"N",
"O"
],
"chemical_system": "Ca-N-O-Ti",
"density": 3.5991192271580754,
"density_atomic": 0.07966231988995989,
"volume": 263.61270960986286,
"volume_molar": 7.55958496855047,
"formula_full": "Ca2 Ti6 N2 O11",
"formula_reduced": "Ca2Ti6N2O11",
"formula_anonymous": "A2B2C6D11",
"energy": -188.52537399,
"energy_per_atom": -8.97739876142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.24637399,
"band_gap": 2.0837000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.094000Z",
"spacegroup": 8
},
{
"id": "mp-28781",
"created_at": "2022-09-04T14:42:42.320520Z",
"structure_string": "Pr1 Zr3 F15\n1.0\n4.169906 -6.261004 0.000000\n4.169906 6.261004 0.000000\n-5.230825 0.000000 5.406178\nPr Zr F\n1 3 15\ndirect\n0.493912 0.493912 0.493912 Pr\n0.855178 0.286352 0.855178 Zr\n0.286352 0.855178 0.855178 Zr\n0.855178 0.855178 0.286352 Zr\n0.598672 0.928802 0.142566 F\n0.928802 0.142566 0.598672 F\n0.142566 0.598672 0.928802 F\n0.928802 0.598672 0.142566 F\n0.596246 0.596246 0.256290 F\n0.256290 0.596246 0.596246 F\n0.596246 0.256290 0.596246 F\n0.137172 0.137172 0.359578 F\n0.359578 0.137172 0.137172 F\n0.137172 0.359578 0.137172 F\n0.678802 0.678802 0.916159 F\n0.916159 0.678802 0.678802 F\n0.678802 0.916159 0.678802 F\n0.142566 0.928802 0.598672 F\n0.598672 0.142566 0.928802 F\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Pr",
"Zr",
"F"
],
"chemical_system": "F-Pr-Zr",
"density": 4.115103976426595,
"density_atomic": 0.06730743154295252,
"volume": 282.2868079266265,
"volume_molar": 8.947215221185413,
"formula_full": "Pr1 Zr3 F15",
"formula_reduced": "PrZr3F15",
"formula_anonymous": "AB3C15",
"energy": -137.1135973,
"energy_per_atom": -7.216505121052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.1835973,
"band_gap": 5.6567,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.370000Z",
"spacegroup": 160
}
]
}