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"structure_string": "Li4 Mn2 Fe2 P4 O16\n1.0\n0.000000 4.704613 -0.002980\n5.953619 0.000000 0.000000\n0.000000 -0.029162 -10.169849\nLi Mn Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.516372 0.250000 0.226101 Mn\n0.483628 0.750000 0.773899 Mn\n0.983610 0.250000 0.723067 Fe\n0.016390 0.750000 0.276933 Fe\n0.077963 0.250000 0.414955 P\n0.411478 0.250000 0.899202 P\n0.588522 0.750000 0.100798 P\n0.922037 0.750000 0.585045 P\n0.214275 0.457928 0.342665 O\n0.246596 0.750000 0.587841 O\n0.261842 0.750000 0.104934 O\n0.267104 0.044260 0.828894 O\n0.267104 0.455741 0.828894 O\n0.295401 0.250000 0.041779 O\n0.704599 0.750000 0.958222 O\n0.785725 0.957928 0.657335 O\n0.732896 0.955741 0.171106 O\n0.738158 0.250000 0.895066 O\n0.753403 0.250000 0.412159 O\n0.785725 0.542072 0.657335 O\n0.214275 0.042072 0.342665 O\n0.791249 0.750000 0.443899 O\n0.732896 0.544260 0.171106 O\n0.208751 0.250000 0.556101 O\n",
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"structure_string": "Na6 Cu2 C2 S2 O14\n1.0\n0.000000 5.140472 -0.080951\n6.970256 0.000000 0.000000\n0.000000 0.123372 -8.953337\nNa Cu C S O\n6 2 2 2 14\ndirect\n0.268378 0.750000 0.077762 Na\n0.769933 0.009682 0.259345 Na\n0.769933 0.490319 0.259345 Na\n0.230066 0.509682 0.740655 Na\n0.230066 0.990319 0.740655 Na\n0.731621 0.250000 0.922238 Na\n0.307594 0.250000 0.366610 Cu\n0.692406 0.750000 0.633390 Cu\n0.766724 0.750000 0.939123 C\n0.233275 0.250000 0.060877 C\n0.280548 0.750000 0.403544 S\n0.719451 0.250000 0.596456 S\n0.567804 0.750000 0.850823 O\n0.789985 0.078369 0.684991 O\n0.789985 0.421631 0.684991 O\n0.426678 0.250000 0.578404 O\n0.151574 0.750000 0.553098 O\n0.848425 0.250000 0.446902 O\n0.723399 0.750000 0.083326 O\n0.210014 0.578370 0.315009 O\n0.210014 0.921631 0.315009 O\n0.432195 0.250000 0.149177 O\n-0.000645 0.250000 0.116007 O\n0.000644 0.750000 0.883993 O\n0.573321 0.750000 0.421596 O\n0.276600 0.250000 0.916674 O\n",
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{
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"structure_string": "Rb2 Se2 Br6\n1.0\n0.000000 5.222755 0.037024\n8.601482 0.000000 0.000000\n0.000000 -0.891644 -7.603353\nRb Se Br\n2 2 6\ndirect\n0.214247 0.750000 0.659952 Rb\n0.785755 0.250000 0.340048 Rb\n0.000000 0.500000 0.000000 Se\n0.000000 0.000000 0.000000 Se\n0.283039 0.507079 0.307806 Br\n0.716963 0.007079 0.692194 Br\n0.283039 -0.007079 0.307806 Br\n0.716963 0.492920 0.692194 Br\n0.747202 0.750000 0.086755 Br\n0.252800 0.250000 0.913246 Br\n",
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{
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"updated_at": "2022-09-04T14:38:07.920456Z",
"structure_string": "K4 S4 O10\n1.0\n0.000000 7.035650 0.132186\n6.154445 0.000000 0.000000\n0.000000 -1.659224 -7.269237\nK S O\n4 4 10\ndirect\n0.364683 0.250000 0.328499 K\n0.635318 0.750001 0.671501 K\n0.784533 0.250000 0.070935 K\n0.215468 0.750001 0.929064 K\n0.958003 0.250000 0.668315 S\n0.041998 0.750001 0.331685 S\n0.297989 0.250000 0.757054 S\n0.702011 0.750001 0.242946 S\n0.919504 0.050170 0.769548 O\n0.080497 0.550170 0.230452 O\n0.636703 0.949567 0.322036 O\n0.363297 0.449567 0.677964 O\n0.355240 0.250000 0.961782 O\n0.636703 0.550434 0.322036 O\n0.644761 0.750001 0.038218 O\n0.080497 0.949831 0.230452 O\n0.363297 0.050434 0.677964 O\n0.919504 0.449830 0.769548 O\n",
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"structure_string": "Na6 Fe2 B2 As2 O14\n1.0\n0.000000 5.266660 -0.008656\n6.804339 0.000000 0.000000\n0.000000 -0.161320 -9.062854\nNa Fe B As O\n6 2 2 2 14\ndirect\n0.242816 0.750000 0.075670 Na\n0.755379 0.002095 0.243537 Na\n0.755379 0.497905 0.243537 Na\n0.244621 0.502095 0.756463 Na\n0.244621 0.997905 0.756463 Na\n0.757184 0.250000 0.924330 Na\n0.225289 0.250000 0.330430 Fe\n0.774711 0.750000 0.669569 Fe\n0.731654 0.750000 0.939401 B\n0.268346 0.250000 0.060599 B\n0.289698 0.750000 0.423451 As\n0.710301 0.250000 0.576549 As\n0.531300 0.750000 0.833805 O\n0.784552 0.053135 0.688152 O\n0.784552 0.446865 0.688152 O\n0.386021 0.250000 0.536451 O\n0.134906 0.750000 0.587724 O\n0.865094 0.250000 0.412276 O\n0.694955 0.750000 0.085950 O\n0.215448 0.553135 0.311848 O\n0.215448 0.946865 0.311848 O\n0.468700 0.250000 0.166195 O\n0.031451 0.250000 0.127953 O\n0.968549 0.750000 0.872046 O\n0.613979 0.750000 0.463549 O\n0.305045 0.250000 0.914049 O\n",
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{
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"created_at": "2022-09-04T14:38:07.969114Z",
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"structure_string": "Ca4 Ta2 Sb2 O12\n1.0\n0.000000 5.682798 -0.012437\n7.995763 0.000000 0.000000\n0.000000 -0.086123 -5.929838\nCa Ta Sb O\n4 2 2 12\ndirect\n0.487432 0.750000 0.443958 Ca\n0.512569 0.250000 0.556042 Ca\n0.006302 0.750000 0.940316 Ca\n0.993699 0.250000 0.059684 Ca\n0.500000 0.500000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.337270 0.557943 0.711230 O\n0.602996 0.750000 0.043380 O\n0.662731 0.057943 0.288771 O\n0.134152 0.250000 0.435525 O\n0.208685 0.942237 0.166846 O\n0.791316 0.057763 0.833155 O\n0.208685 0.557763 0.166846 O\n0.337270 0.942056 0.711230 O\n0.865849 0.750000 0.564476 O\n0.662731 0.442056 0.288771 O\n0.791316 0.442237 0.833155 O\n0.397005 0.250000 0.956620 O\n",
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{
"id": "jvasp-46828",
"created_at": "2022-09-04T14:38:08.249378Z",
"updated_at": "2022-09-04T14:38:08.249392Z",
"structure_string": "Na6 Sr2 P2 C2 O14\n1.0\n0.000000 5.181298 -0.034879\n7.187751 0.000000 0.000000\n0.000000 -0.010732 -9.416352\nNa Sr P C O\n6 2 2 2 14\ndirect\n0.236735 0.750000 0.080319 Na\n0.760153 -0.001053 0.239969 Na\n0.760153 0.501053 0.239969 Na\n0.239848 0.498947 0.760031 Na\n0.239848 0.001053 0.760031 Na\n0.763265 0.250000 0.919681 Na\n0.238056 0.250000 0.383882 Sr\n0.761945 0.750000 0.616118 Sr\n0.701116 0.250000 0.607464 P\n0.298885 0.750000 0.392536 P\n0.261864 0.250000 0.064538 C\n0.738137 0.750000 0.935462 C\n0.528347 0.750000 0.859506 O\n0.815565 0.076639 0.681962 O\n0.815565 0.423361 0.681962 O\n0.403183 0.250000 0.625724 O\n0.243003 0.750000 0.556731 O\n0.756998 0.250000 0.443269 O\n0.721075 0.750000 0.072887 O\n0.184436 0.576639 0.318038 O\n0.184436 0.923361 0.318038 O\n0.471654 0.250000 0.140494 O\n0.035792 0.250000 0.125685 O\n0.964209 0.750000 0.874315 O\n0.596818 0.750000 0.374276 O\n0.278926 0.250000 0.927112 O\n",
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{
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"structure_string": "Li4 Sc2 P2 C2 O14\n1.0\n0.000000 4.804979 0.090515\n6.528101 0.000000 0.000000\n0.000000 -0.291243 -8.777435\nLi Sc P C O\n4 2 2 2 14\ndirect\n0.789881 0.000680 0.199651 Li\n0.789881 0.499319 0.199651 Li\n0.210120 0.500680 0.800350 Li\n0.210120 -0.000680 0.800350 Li\n0.233850 0.250000 0.359077 Sc\n0.766151 0.750000 0.640924 Sc\n0.280294 0.750000 0.408590 P\n0.719707 0.250000 0.591411 P\n0.261086 0.250000 0.062355 C\n0.738915 0.750000 0.937646 C\n0.525027 0.750000 0.837641 O\n0.832970 0.058897 0.675688 O\n0.832970 0.441103 0.675688 O\n0.197653 0.750000 0.578209 O\n0.394883 0.250000 0.583486 O\n0.605118 0.750000 0.416515 O\n0.018670 0.250000 0.122885 O\n0.167031 0.558897 0.324313 O\n0.167031 0.941103 0.324313 O\n0.474974 0.250000 0.162361 O\n0.981331 0.750000 0.877116 O\n0.709666 0.750000 0.080220 O\n0.802348 0.250000 0.421792 O\n0.290335 0.250000 0.919781 O\n",
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{
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"structure_string": "Li2 V2 O4 F4\n1.0\n0.000000 6.173093 0.075799\n3.487795 0.000000 0.000000\n0.000000 -2.343251 -6.184668\nLi V O F\n2 2 4 4\ndirect\n0.339336 0.759817 0.802693 Li\n0.660663 0.259816 0.197308 Li\n0.154448 0.758954 0.236699 V\n0.845551 0.258954 0.763302 V\n0.101207 0.260007 0.152828 O\n0.313097 0.759009 0.492066 O\n0.686903 0.259008 0.507935 O\n0.898793 0.760008 0.847172 O\n0.143030 0.260508 0.741825 F\n0.605542 0.260713 0.885244 F\n0.394458 0.760714 0.114757 F\n0.856969 0.760508 0.258175 F\n",
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"created_at": "2022-09-04T14:38:08.410358Z",
"updated_at": "2022-09-04T14:38:08.410372Z",
"structure_string": "P8 O12\n1.0\n0.000000 6.230003 -0.026724\n7.708402 0.000000 0.000000\n0.000000 -2.088474 -6.325152\nP O\n8 12\ndirect\n0.749050 0.943408 0.873995 P\n0.250950 0.443409 0.126004 P\n0.250950 0.056591 0.126004 P\n0.749050 0.556591 0.873995 P\n0.664687 0.250000 0.371062 P\n0.335313 0.750000 0.628937 P\n0.254241 0.250000 0.516229 P\n0.745759 0.750000 0.483770 P\n0.533627 0.250000 0.553818 O\n0.466373 0.750000 0.446181 O\n0.530626 0.415060 0.222846 O\n0.469374 0.915060 0.777153 O\n0.817869 0.584858 0.653939 O\n0.819058 0.750000 0.984219 O\n0.182131 0.415142 0.346060 O\n0.817869 0.915142 0.653939 O\n0.469374 0.584939 0.777153 O\n0.180942 0.250000 0.015780 O\n0.182131 0.084858 0.346060 O\n0.530626 0.084940 0.222846 O\n",
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{
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"structure_string": "Ba4 Ho2 B4 Cl2 O12\n1.0\n0.000000 6.450659 0.035430\n5.335652 0.000000 0.000000\n0.000000 -1.238916 -11.230040\nBa Ho B Cl O\n4 2 4 2 12\ndirect\n0.908359 0.250000 0.294846 Ba\n0.658772 0.250000 0.925542 Ba\n0.341228 0.750000 0.074458 Ba\n0.091641 0.750000 0.705154 Ba\n0.652332 0.250000 0.586072 Ho\n0.347667 0.750000 0.413928 Ho\n0.789661 0.750000 0.427623 B\n0.623003 0.750000 0.773085 B\n0.376997 0.250000 0.226915 B\n0.210339 0.250000 0.572377 B\n0.149002 0.250000 0.912801 Cl\n0.850998 0.750000 0.087199 Cl\n0.707843 0.972223 0.736124 O\n0.292157 0.472224 0.263876 O\n0.674529 0.530758 0.435040 O\n0.325470 0.469241 0.564960 O\n0.475761 0.750000 0.852745 O\n0.674529 0.969241 0.435040 O\n0.325470 0.030758 0.564960 O\n0.524238 0.250000 0.147255 O\n0.993247 0.750000 0.407121 O\n0.292157 0.027776 0.263876 O\n0.006753 0.250000 0.592879 O\n0.707843 0.527776 0.736124 O\n",
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"chemical_system": "B-Ba-Cl-Ho-O",
"density": 5.09532540005732,
"density_atomic": 0.06213003418798184,
"volume": 386.28660540223,
"volume_molar": 9.692801297645024,
"formula_full": "Ba4 Ho2 B4 Cl2 O12",
"formula_reduced": "Ba2HoB2ClO6",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 2.222366478402778,
"spacegroup": 11
}
]
}