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{
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{
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{
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"created_at": "2022-09-04T14:41:09.516019Z",
"structure_string": "K4 Fe4 S8 O32\n1.0\n6.993811 4.445749 0.698740\n-2.808633 4.403636 8.024876\n2.795275 -4.412127 8.024876\nK Fe S O\n4 4 8 32\ndirect\n0.000000 0.249999 0.250001 K\n0.000000 0.749999 0.750001 K\n0.500000 0.000001 0.499999 K\n0.500000 0.500001 0.000000 K\n0.000001 0.500006 0.499994 Fe\n0.500000 0.249994 0.750005 Fe\n0.999999 0.000007 0.999994 Fe\n0.499999 0.749994 0.250006 Fe\n0.631795 0.101134 0.101154 S\n0.631795 0.601134 0.601153 S\n0.131795 0.851154 0.351135 S\n0.131796 0.351153 0.851134 S\n0.368205 0.398847 0.398866 S\n0.368205 0.898846 0.898866 S\n0.868205 0.148866 0.648847 S\n0.868205 0.648865 0.148846 S\n0.235467 0.467069 0.467049 O\n0.235464 0.967064 0.967052 O\n0.735467 0.217049 0.717069 O\n0.735464 0.717052 0.217064 O\n0.764536 0.032948 0.032936 O\n0.764533 0.532951 0.532931 O\n0.264536 0.782936 0.282948 O\n0.264533 0.282931 0.782951 O\n0.313030 0.315052 0.315050 O\n0.313029 0.815053 0.815051 O\n0.813030 0.065049 0.565052 O\n0.813029 0.565051 0.065053 O\n0.686971 0.184949 0.184947 O\n0.686970 0.684951 0.684948 O\n0.186971 0.934947 0.434949 O\n0.186970 0.434948 0.934951 O\n0.471318 0.526088 0.293425 O\n0.471321 0.026082 0.793424 O\n0.971326 0.276068 0.543421 O\n0.971323 0.776070 0.043422 O\n0.528679 0.206576 0.973918 O\n0.528682 0.706575 0.473912 O\n0.028677 0.956578 0.223930 O\n0.028674 0.456579 0.723932 O\n0.528677 0.973930 0.206578 O\n0.528674 0.473932 0.706579 O\n0.028679 0.723918 0.456576 O\n0.028682 0.223912 0.956575 O\n0.471326 0.293421 0.526068 O\n0.471323 0.793422 0.026070 O\n0.971318 0.043425 0.776088 O\n0.971321 0.543424 0.276082 O\n",
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{
"id": "mp-1235563",
"created_at": "2022-09-04T14:41:09.181253Z",
"structure_string": "Li1 Eu1 Tc1 O3\n1.0\n4.207206 0.316071 0.316587\n0.316071 4.207206 0.316587\n0.316563 0.316563 4.208337\nLi Eu Tc O\n1 1 1 3\ndirect\n0.238221 0.238221 0.238423 Li\n0.902611 0.902611 0.902587 Eu\n0.526310 0.526310 0.526146 Tc\n0.521287 0.521287 0.023365 O\n0.521390 0.023517 0.521408 O\n0.023517 0.521390 0.521408 O\n",
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{
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"created_at": "2022-09-04T14:41:09.531924Z",
"structure_string": "Sr6 W2 O12\n1.0\n6.148427 0.000000 0.000000\n0.000000 5.893597 0.000000\n0.000000 5.886968 8.462983\nSr W O\n6 2 12\ndirect\n0.500000 0.500000 0.500000 Sr\n0.948988 0.730455 0.255443 Sr\n0.448988 0.269545 0.244557 Sr\n0.000000 0.500000 0.000000 Sr\n0.551012 0.730455 0.755443 Sr\n0.051012 0.269545 0.744557 Sr\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.449018 0.111672 0.782328 O\n0.236306 0.766403 0.067909 O\n0.174115 0.316626 0.454449 O\n0.674115 0.683374 0.045551 O\n0.736306 0.233597 0.432091 O\n0.949018 0.888328 0.717672 O\n0.050982 0.111672 0.282328 O\n0.263694 0.766403 0.567909 O\n0.325885 0.316626 0.954449 O\n0.825885 0.683374 0.545551 O\n0.763694 0.233597 0.932091 O\n0.550982 0.888328 0.217672 O\n",
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{
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"chemical_system": "Mo-S-Te-W",
"density": 5.060056138055496,
"density_atomic": 0.030517638157336168,
"volume": 393.21522649075996,
"volume_molar": 19.733312024188642,
"formula_full": "Te4 Mo2 W2 S4",
"formula_reduced": "Te2MoWS2",
"formula_anonymous": "ABC2D2",
"energy": -85.5849541,
"energy_per_atom": -7.132079508333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.8849541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.142000Z",
"spacegroup": 156
},
{
"id": "mp-32536",
"created_at": "2022-09-04T14:41:09.682538Z",
"structure_string": "W1 Br4 O1\n1.0\n-5.025360 5.025360 1.922051\n5.025360 -5.025360 1.922051\n5.025360 5.025360 -1.922051\nW Br O\n1 4 1\ndirect\n0.000000 0.000000 0.000000 W\n0.939126 0.241122 0.180248 Br\n0.060874 0.758878 0.819752 Br\n0.241122 0.060874 0.301996 Br\n0.758878 0.939126 0.698004 Br\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"W",
"Br",
"O"
],
"chemical_system": "Br-O-W",
"density": 4.442609153916414,
"density_atomic": 0.030902384700355136,
"volume": 194.15977304596325,
"volume_molar": 19.48762472020741,
"formula_full": "W1 Br4 O1",
"formula_reduced": "WBr4O",
"formula_anonymous": "ABC4",
"energy": -30.84376714,
"energy_per_atom": -5.140627856666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.58276714,
"band_gap": 1.458,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.199000Z",
"spacegroup": 87
}
]
}