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{
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{
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{
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"structure_string": "Fe8 O8 F8\n1.0\n9.684531 -0.088951 0.000000\n-0.085056 9.718986 0.000000\n0.000000 0.000000 3.159568\nFe O F\n8 8 8\ndirect\n0.020859 0.998403 0.000000 Fe\n0.001052 0.501412 0.000000 Fe\n0.216599 0.260385 0.500000 Fe\n0.218731 0.740615 0.500000 Fe\n0.519453 0.497776 0.000000 Fe\n0.501534 0.999256 0.000000 Fe\n0.758659 0.279673 0.500000 Fe\n0.759016 0.718774 0.500000 Fe\n0.094061 0.407685 0.500000 O\n0.099967 0.902560 0.500000 O\n0.153752 0.152580 0.000000 O\n0.153195 0.649604 0.000000 O\n0.594739 0.398291 0.500000 O\n0.648630 0.658128 0.000000 O\n0.849621 0.345878 0.000000 O\n0.907042 0.595528 0.500000 O\n0.348391 0.347266 0.000000 F\n0.356876 0.853668 0.000000 F\n0.409292 0.094836 0.500000 F\n0.401938 0.599500 0.500000 F\n0.596873 0.908132 0.500000 F\n0.647522 0.143532 0.000000 F\n0.844302 0.852663 0.000000 F\n0.897898 0.093854 0.500000 F\n",
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{
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"created_at": "2022-09-04T14:46:38.263368Z",
"structure_string": "Li4 Cu6 C6 O18\n1.0\n6.187496 0.000000 0.000000\n0.000000 8.105946 0.000000\n0.000000 4.027588 7.084642\nLi Cu C O\n4 6 6 18\ndirect\n0.000000 0.965102 0.377567 Li\n0.500000 0.656131 0.967004 Li\n0.000000 0.378904 0.656242 Li\n0.500000 0.379799 0.656211 Li\n0.249257 0.679518 0.293120 Cu\n0.750743 0.679518 0.293120 Cu\n0.751258 0.020195 0.675322 Cu\n0.248742 0.020195 0.675322 Cu\n0.252513 0.299107 0.034314 Cu\n0.747487 0.299107 0.034314 Cu\n0.250089 0.663802 0.668614 C\n0.749911 0.663802 0.668614 C\n0.000000 0.004500 0.996307 C\n0.500000 0.998513 0.998608 C\n0.000000 0.334735 0.336533 C\n0.500000 0.334450 0.331746 C\n0.000000 0.932880 0.886536 O\n0.500000 0.926464 0.884902 O\n0.765997 0.844665 0.558898 O\n0.234003 0.844665 0.558898 O\n0.269390 0.590331 0.848315 O\n0.730610 0.590331 0.848315 O\n0.000000 0.894264 0.180433 O\n0.500000 0.888543 0.179577 O\n0.247253 0.551193 0.593803 O\n0.752747 0.551193 0.593803 O\n0.000000 0.189948 0.927319 O\n0.500000 0.182833 0.924696 O\n0.000000 0.517156 0.254785 O\n0.500000 0.520632 0.247806 O\n0.000000 0.233341 0.521500 O\n0.500000 0.237289 0.515504 O\n0.000000 0.246189 0.239055 O\n0.500000 0.251650 0.231118 O\n",
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"formula_full": "Li4 Cu6 C6 O18",
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{
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"created_at": "2022-09-04T14:46:39.354325Z",
"structure_string": "Al3 Ga3 Ni10\n1.0\n0.000000 0.000000 3.727739\n3.752389 3.319363 0.000000\n-7.503539 6.639063 0.000000\nAl Ga Ni\n3 3 10\ndirect\n0.500000 0.279746 0.358474 Al\n0.500000 0.281153 0.861027 Al\n0.500000 0.718945 0.140122 Al\n0.500000 0.719186 0.640986 Ga\n0.000000 0.000196 0.000049 Ga\n0.000000 0.002796 0.498412 Ga\n0.500000 0.774448 0.386223 Ni\n0.500000 0.775064 0.888685 Ni\n0.500000 0.225071 0.112424 Ni\n0.500000 0.225393 0.612647 Ni\n0.000000 0.998799 0.249104 Ni\n0.000000 0.000946 0.750467 Ni\n0.000000 0.500700 0.000824 Ni\n0.000000 0.500326 0.499176 Ni\n0.000000 0.499206 0.250001 Ni\n0.000000 0.498022 0.751377 Ni\n",
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{
"id": "mp-861478",
"created_at": "2022-09-04T14:46:39.598079Z",
"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n6.230681 0.000000 0.000000\n0.000000 4.790349 0.000000\n0.000000 0.002199 10.666671\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.248537 0.999997 0.002086 Li\n0.751463 0.999997 0.002086 Li\n0.746947 0.500903 0.500668 Li\n0.253053 0.500903 0.500668 Li\n0.000000 0.028172 0.280599 Mn\n0.000000 0.476155 0.780599 Mn\n0.500000 0.528479 0.218581 Mn\n0.500000 0.972167 0.723096 Nb\n0.500000 0.090808 0.405172 P\n0.500000 0.411601 0.910757 P\n0.000000 0.590160 0.092105 P\n0.000000 0.906839 0.589087 P\n0.500000 0.214768 0.540333 O\n0.300575 0.222916 0.336744 O\n0.699425 0.222916 0.336744 O\n0.000000 0.227513 0.597063 O\n0.000000 0.269172 0.096423 O\n0.297797 0.282949 0.842071 O\n0.702203 0.282949 0.842071 O\n0.500000 0.285852 0.044969 O\n0.000000 0.711298 0.956216 O\n0.800715 0.722332 0.160523 O\n0.199285 0.722332 0.160523 O\n0.500000 0.732743 0.911508 O\n0.500000 0.770023 0.401365 O\n0.803861 0.767425 0.657452 O\n0.196139 0.767425 0.657452 O\n0.000000 0.791206 0.453038 O\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.890302 0.000000 0.000000\n0.000000 5.887820 0.000000\n0.000000 0.116030 16.778976\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.756183 0.875780 Li\n0.500000 0.252969 0.628884 Li\n0.500000 0.749703 0.374090 Li\n0.000000 0.007119 0.758864 Li\n0.000000 0.495221 0.500295 Li\n0.000000 0.002462 0.249646 Li\n0.500000 0.249878 0.123522 Li\n0.000000 0.494563 0.990165 Li\n0.500000 0.243977 0.874728 Li\n0.000000 0.003970 0.994052 Mn\n0.500000 0.745690 0.626293 Mn\n0.000000 0.487662 0.764263 Co\n0.000000 0.006878 0.500454 Co\n0.000000 0.497001 0.247624 Co\n0.500000 0.249933 0.375351 Co\n0.500000 0.750793 0.124176 Co\n0.500000 0.774388 0.001204 O\n0.500000 0.267474 0.748025 O\n0.500000 0.761332 0.507170 O\n0.000000 0.000532 0.885728 O\n0.000000 0.528198 0.624245 O\n0.000000 0.026637 0.377481 O\n0.500000 0.267479 0.248117 O\n0.000000 0.518094 0.126071 O\n0.500000 0.733004 0.739833 O\n0.500000 0.241684 0.501027 O\n0.500000 0.736421 0.248676 O\n0.000000 0.969457 0.624455 O\n0.000000 0.472160 0.371525 O\n0.000000 0.982385 0.117191 O\n0.500000 0.221134 0.001111 O\n0.000000 0.505619 0.869956 O\n",
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{
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{
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{
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"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.894985 0.000000 0.000000\n0.000000 4.022411 0.133837\n0.000000 0.440627 13.047663\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.428506 0.758995 Ba\n0.500000 0.570140 0.219629 Sr\n0.500000 0.860675 0.928276 Li\n0.500000 0.497391 0.485141 Nd\n0.000000 0.192155 0.024409 Tl\n0.000000 0.971184 0.607745 Cu\n0.000000 0.023597 0.359520 Cu\n0.500000 0.970553 0.613643 O\n0.000000 0.470650 0.609442 O\n0.500000 0.020778 0.376281 O\n0.000000 0.520563 0.369103 O\n0.000000 0.976424 0.863929 O\n0.000000 0.013302 0.185328 O\n0.500000 0.481751 0.015226 O\n",
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"elements": [
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"Nd",
"Tl",
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],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.665226800481723,
"density_atomic": 0.06856324083163767,
"volume": 204.19104800454343,
"volume_molar": 8.783337378680555,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
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"formation_energy": null,
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"energy_uncorrected": -80.11031696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.294000Z",
"spacegroup": 6
},
{
"id": "mp-1176357",
"created_at": "2022-09-04T14:46:52.022993Z",
"structure_string": "Na15 Mn6 P6 C6 O42\n1.0\n6.721199 0.000000 0.000000\n0.000000 9.050782 0.000000\n0.000000 0.197026 15.777287\nNa Mn P C O\n15 6 6 6 42\ndirect\n0.500000 0.081972 0.590118 Na\n0.259290 0.257345 0.753492 Na\n0.740710 0.257345 0.753492 Na\n0.260467 0.256709 0.410374 Na\n0.739533 0.256709 0.410374 Na\n0.253746 0.230893 0.080356 Na\n0.746254 0.230893 0.080356 Na\n0.751439 0.761693 0.922163 Na\n0.248561 0.761693 0.922163 Na\n0.752236 0.738341 0.585412 Na\n0.247764 0.738341 0.585412 Na\n0.754596 0.757406 0.246801 Na\n0.245404 0.757406 0.246801 Na\n0.000000 0.917097 0.746727 Na\n0.000000 0.921701 0.410881 Na\n0.000000 0.358425 0.928887 Mn\n0.000000 0.356249 0.592114 Mn\n0.000000 0.362389 0.257671 Mn\n0.500000 0.641125 0.743007 Mn\n0.500000 0.645501 0.405306 Mn\n0.500000 0.639275 0.072239 Mn\n0.500000 0.418504 0.905085 P\n0.500000 0.414932 0.566665 P\n0.500000 0.426816 0.232559 P\n0.000000 0.580743 0.768425 P\n0.000000 0.586486 0.430624 P\n0.000000 0.575013 0.098388 P\n0.000000 0.074452 0.905008 C\n0.000000 0.057245 0.575551 C\n0.000000 0.075251 0.246754 C\n0.500000 0.935411 0.752136 C\n0.500000 0.933737 0.427872 C\n0.500000 0.917489 0.090371 C\n0.500000 0.077465 0.750952 O\n0.500000 0.075087 0.434309 O\n0.500000 0.055570 0.089480 O\n0.000000 0.145226 0.977101 O\n0.000000 0.119053 0.649742 O\n0.000000 0.157045 0.316543 O\n0.000000 0.157039 0.836813 O\n0.000000 0.140700 0.507508 O\n0.000000 0.147563 0.176279 O\n0.310994 0.331736 0.933150 O\n0.689006 0.331736 0.933150 O\n0.315523 0.320115 0.590687 O\n0.684477 0.320115 0.590687 O\n0.312224 0.336832 0.257649 O\n0.687776 0.336832 0.257649 O\n0.500000 0.434672 0.806378 O\n0.000000 0.429611 0.723988 O\n0.500000 0.442859 0.467713 O\n0.000000 0.432659 0.388549 O\n0.500000 0.448413 0.132603 O\n0.000000 0.418135 0.060418 O\n0.500000 0.575759 0.944387 O\n0.000000 0.553457 0.867903 O\n0.500000 0.565778 0.611518 O\n0.000000 0.566062 0.528975 O\n0.500000 0.580501 0.274087 O\n0.000000 0.557692 0.198723 O\n0.816405 0.676497 0.745005 O\n0.183595 0.676497 0.745005 O\n0.815409 0.680105 0.403507 O\n0.184591 0.680105 0.403507 O\n0.812692 0.663788 0.072398 O\n0.187308 0.663788 0.072398 O\n0.500000 0.855724 0.820964 O\n0.500000 0.849041 0.495667 O\n0.500000 0.832899 0.157600 O\n0.500000 0.865319 0.679179 O\n0.500000 0.867954 0.354761 O\n0.500000 0.840250 0.018995 O\n0.000000 0.933815 0.901498 O\n0.000000 0.914508 0.569402 O\n0.000000 0.934984 0.255779 O\n",
"nsites": 75,
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"elements": [
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],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.7757781905253225,
"density_atomic": 0.07814407938070751,
"volume": 959.7656098117174,
"volume_molar": 7.706458131857866,
"formula_full": "Na15 Mn6 P6 C6 O42",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -545.89480299,
"energy_per_atom": -7.2785973732,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -507.03280299,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:39.914000Z",
"spacegroup": 6
}
]
}