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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:44:50.066801Z",
"structure_string": "Tm6 Ga2\n1.0\n3.338105 -5.781767 0.000000\n3.338105 5.781767 0.000000\n0.000000 0.000000 5.223806\nTm Ga\n6 2\ndirect\n0.173522 0.347044 0.250000 Tm\n0.652956 0.826478 0.250000 Tm\n0.173522 0.826478 0.250000 Tm\n0.826478 0.652956 0.750000 Tm\n0.347044 0.173522 0.750000 Tm\n0.826478 0.173522 0.750000 Tm\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n",
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{
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{
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"created_at": "2022-09-04T14:42:18.327376Z",
"structure_string": "Sc6 Te1 O12\n1.0\n-0.333015 -1.661127 -9.061362\n-4.574061 -7.752463 -1.695133\n-3.059923 6.825075 1.288592\nSc Te O\n6 1 12\ndirect\n0.977659 0.710416 0.170513 Sc\n0.022341 0.289584 0.829487 Sc\n0.651147 0.024110 0.162481 Sc\n0.348853 0.975890 0.837519 Sc\n0.784366 0.686270 0.721684 Sc\n0.215634 0.313730 0.278316 Sc\n0.000000 0.000000 0.000000 Te\n0.911347 0.807889 0.712846 O\n0.088653 0.192111 0.287154 O\n0.063633 0.827128 0.092518 O\n0.936367 0.172872 0.907482 O\n0.799998 0.091009 0.104334 O\n0.200002 0.908991 0.895666 O\n0.581743 0.834478 0.830743 O\n0.418257 0.165522 0.169257 O\n0.888974 0.529306 0.840467 O\n0.111026 0.470694 0.159533 O\n0.782735 0.872591 0.272558 O\n0.217265 0.127409 0.727442 O\n",
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{
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{
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{
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"structure_string": "Fe4 S16 N16 Cl12\n1.0\n11.798933 0.000000 0.000000\n0.000000 7.102444 0.000000\n0.000000 1.343752 14.437561\nFe S N Cl\n4 16 16 12\ndirect\n0.403707 0.230524 0.238741 Fe\n0.096293 0.230524 0.738741 Fe\n0.596293 0.769476 0.761259 Fe\n0.903707 0.769476 0.261259 Fe\n0.646292 0.733627 0.175804 S\n0.381440 0.208341 0.537387 S\n0.146292 0.266373 0.324196 S\n0.192051 0.500617 0.890735 S\n0.298983 0.962197 0.971600 S\n0.701017 0.037803 0.028400 S\n0.798983 0.037803 0.528400 S\n0.881440 0.791659 0.962613 S\n0.118560 0.208341 0.037387 S\n0.692051 0.499383 0.609265 S\n0.201017 0.962197 0.471600 S\n0.353708 0.266373 0.824196 S\n0.307949 0.500617 0.390735 S\n0.853708 0.733627 0.675804 S\n0.807949 0.499383 0.109265 S\n0.618560 0.791659 0.462613 S\n0.860210 0.591506 0.014431 N\n0.868149 0.914298 0.603295 N\n0.825451 0.973298 0.001060 N\n0.631851 0.914298 0.103295 N\n0.368149 0.085702 0.896705 N\n0.717718 0.664231 0.681934 N\n0.174549 0.026702 0.998940 N\n0.325451 0.026702 0.498940 N\n0.674549 0.973298 0.501060 N\n0.131851 0.085702 0.396705 N\n0.360210 0.408494 0.485569 N\n0.782282 0.664231 0.181934 N\n0.217718 0.335769 0.818066 N\n0.139790 0.408494 0.985569 N\n0.639790 0.591506 0.514431 N\n0.282282 0.335769 0.318066 N\n0.599058 0.621325 0.900579 Cl\n0.099058 0.378675 0.599421 Cl\n0.862658 0.069839 0.264099 Cl\n0.900942 0.621325 0.400579 Cl\n0.400942 0.378675 0.099421 Cl\n0.436499 0.717313 0.691712 Cl\n0.936499 0.282687 0.808288 Cl\n0.137342 0.930161 0.735901 Cl\n0.637342 0.069839 0.764099 Cl\n0.563501 0.282687 0.308288 Cl\n0.362658 0.930161 0.235901 Cl\n0.063501 0.717313 0.191712 Cl\n",
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.482000Z",
"spacegroup": 194
},
{
"id": "mp-973447",
"created_at": "2022-09-04T14:39:28.828921Z",
"structure_string": "K1 Ba1 O3\n1.0\n5.013731 0.000000 0.000000\n0.000000 5.013731 0.000000\n0.000000 0.000000 5.013731\nK Ba O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Ba",
"O"
],
"chemical_system": "Ba-K-O",
"density": 2.9568843658831954,
"density_atomic": 0.03967225773714782,
"volume": 126.03265569426269,
"volume_molar": 15.179727858949308,
"formula_full": "K1 Ba1 O3",
"formula_reduced": "KBaO3",
"formula_anonymous": "ABC3",
"energy": -24.10668584,
"energy_per_atom": -4.821337168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.04568584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.351000Z",
"spacegroup": 221
}
]
}