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{
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{
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"structure_string": "K2 Mo2 P2 Cl2 O10\n1.0\n6.486858 0.000000 0.000000\n0.000000 6.486858 -0.000000\n0.000000 0.000000 7.269173\nK Mo P Cl O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.098244 Mo\n0.500000 0.000000 0.901755 Mo\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.500000 0.000000 0.545870 Cl\n0.000000 0.500000 0.454129 Cl\n0.812294 0.000000 0.869159 O\n0.500000 0.687706 0.869159 O\n0.687706 0.500000 0.130841 O\n0.312294 0.500000 0.130841 O\n0.000000 0.812294 0.130841 O\n0.187706 0.000000 0.869159 O\n0.500000 0.312294 0.869159 O\n0.000000 0.500000 0.868522 O\n0.500000 0.000000 0.131478 O\n0.000000 0.187706 0.130841 O\n",
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{
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"updated_at": "2022-09-04T14:37:10.851539Z",
"structure_string": "H2 C4 S2 N2 O4\n1.0\n4.549051 -0.018487 1.033105\n0.695555 5.803559 1.654811\n-0.064320 -0.207336 6.256704\nH C S N O\n2 4 2 2 4\ndirect\n0.658278 0.621099 0.138002 H\n0.658238 0.121047 0.638049 H\n0.114490 0.711133 0.261079 C\n0.114464 0.211073 0.761105 C\n0.809950 0.348851 0.787036 C\n0.809977 0.848917 0.286984 C\n0.181655 0.444270 0.247672 S\n0.181645 0.944232 0.747607 S\n0.607415 0.740730 0.238323 N\n0.607380 0.240661 0.738388 N\n0.756335 0.529540 0.852712 O\n0.756358 0.029609 0.352657 O\n0.318589 0.850708 0.255875 O\n0.318552 0.350631 0.755961 O\n",
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"structure_string": "Ba1 Y1 Co1 Cu1 O5\n1.0\n3.875028 0.000000 0.000000\n0.000000 3.875028 0.000000\n0.000000 -0.000000 7.519196\nBa Y Co Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.971839 Ba\n0.000000 0.000000 0.461497 Y\n0.500000 0.500000 0.696577 Co\n0.500000 0.500000 0.243118 Cu\n0.000000 0.500000 0.654676 O\n0.500000 0.000000 0.654676 O\n0.000000 0.500000 0.278342 O\n0.500000 0.000000 0.278342 O\n0.500000 0.500000 0.948855 O\n",
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{
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"created_at": "2022-09-04T14:38:48.771121Z",
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"structure_string": "Ca2 Ti2 Si1 Ge1 O10\n1.0\n5.364429 -0.013955 1.342773\n-1.916062 5.010589 1.342773\n-0.012341 -0.017882 7.120537\nCa Ti Si Ge O\n2 2 1 1 10\ndirect\n0.827799 0.172200 0.500000 Ca\n0.171805 0.828195 -0.000000 Ca\n0.499202 0.504029 0.746351 Ti\n0.495971 0.500798 0.253649 Ti\n0.179831 0.820170 0.500000 Si\n0.817018 0.182981 -0.000000 Ge\n0.386150 0.812565 0.633838 O\n0.187435 0.613851 0.366162 O\n0.597249 0.181173 0.856292 O\n0.818827 0.402750 0.143708 O\n0.755239 0.868326 0.177024 O\n0.131674 0.244761 0.822976 O\n0.250708 0.120864 0.340359 O\n0.879136 0.749292 0.659640 O\n0.431998 0.568002 -0.000000 O\n0.569964 0.430036 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:51.040646Z",
"updated_at": "2022-09-04T14:38:51.040679Z",
"structure_string": "Fe2 P2 H6 C2 O14\n1.0\n4.771358 0.069725 -1.493913\n-1.882365 7.316630 -0.843892\n0.067134 0.054965 7.596826\nFe P H C O\n2 2 6 2 14\ndirect\n0.466263 0.700097 0.743188 Fe\n0.533736 0.299903 0.256813 Fe\n0.856458 0.713383 0.452124 P\n0.143540 0.286617 0.547876 P\n0.041178 0.328549 0.040441 H\n0.756291 0.602771 0.080825 H\n0.958821 0.671451 0.959560 H\n0.247059 0.017769 0.602809 H\n0.752939 0.982231 0.397192 H\n0.243707 0.397230 0.919176 H\n0.625733 0.052799 0.973943 C\n0.374265 0.947201 0.026058 C\n0.273408 0.146664 0.665092 O\n0.293116 0.029112 0.146764 O\n0.706882 0.970888 0.853236 O\n0.199063 0.457415 0.694131 O\n0.800936 0.542585 0.305870 O\n0.726591 0.853337 0.334909 O\n0.706273 0.670998 0.597103 O\n0.270108 0.783961 0.940603 O\n0.242767 0.383845 0.047436 O\n0.757232 0.616155 0.952565 O\n0.293726 0.329003 0.402898 O\n0.181897 0.795552 0.549255 O\n0.729891 0.216039 0.059398 O\n0.818102 0.204448 0.450746 O\n",
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{
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"created_at": "2022-09-04T14:38:49.872900Z",
"updated_at": "2022-09-04T14:38:49.872928Z",
"structure_string": "La2 Mg2 Fe2 Cu2 O12\n1.0\n5.174842 0.125048 0.000034\n-0.207746 7.824519 -0.000279\n-0.000040 0.000192 5.355620\nLa Mg Fe Cu O\n2 2 2 2 12\ndirect\n0.989363 0.250566 0.040252 La\n0.489364 0.750569 0.459747 La\n0.533319 0.246471 0.559033 Mg\n0.033318 0.746472 0.940968 Mg\n0.501871 0.502500 0.992693 Fe\n0.001872 0.002500 0.507307 Fe\n0.496676 0.000193 0.004756 Cu\n0.996674 0.500194 0.495242 Cu\n0.769497 0.064292 0.761076 O\n0.269496 0.564293 0.738922 O\n0.427231 0.274566 0.949878 O\n0.927230 0.774566 0.550120 O\n0.697927 0.055878 0.306970 O\n0.139246 0.222649 0.485045 O\n0.680984 0.438406 0.293837 O\n0.180983 0.938406 0.206163 O\n0.263881 0.944476 0.737998 O\n0.639245 0.722649 0.014954 O\n0.197926 0.555878 0.193030 O\n0.763883 0.444475 0.761999 O\n",
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{
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"structure_string": "Sr3 Ti2 Mn2 Bi1 O12\n1.0\n5.273271 0.001865 7.905640\n2.396093 4.697460 7.905640\n0.003043 0.001865 9.502975\nSr Ti Mn Bi O\n3 2 2 1 12\ndirect\n0.747846 0.747844 0.747848 Sr\n0.500000 0.499999 0.500001 Sr\n0.252154 0.252153 0.252155 Sr\n0.124474 0.124474 0.124475 Ti\n0.875525 0.875524 0.875528 Ti\n0.625242 0.625241 0.625243 Mn\n0.374758 0.374757 0.374759 Mn\n0.000000 0.000000 0.000000 Bi\n0.250217 0.752703 0.752705 O\n-0.000000 0.499999 0.500001 O\n-0.000000 -0.000001 0.500001 O\n0.247296 0.247295 0.749784 O\n0.752703 0.752703 0.250219 O\n0.500000 -0.000001 0.500001 O\n0.752704 0.250216 0.752705 O\n-0.000000 0.500000 0.000000 O\n0.749782 0.247295 0.247297 O\n0.247296 0.749782 0.247297 O\n0.500000 0.499999 0.000001 O\n0.500000 -0.000001 0.000000 O\n",
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"structure_string": "Li4 Mn1 Fe3 B4 O12\n1.0\n5.188420 -0.133420 -0.005278\n-0.088036 5.829343 1.064005\n-0.210273 -0.199756 7.722181\nLi Mn Fe B O\n4 1 3 4 12\ndirect\n0.587510 0.891929 0.810841 Li\n0.912302 0.607707 0.687911 Li\n0.083247 0.373509 0.310170 Li\n0.415076 0.122344 0.190833 Li\n0.084390 0.087542 0.672925 Mn\n0.422458 0.420588 0.830127 Fe\n0.892636 0.884038 0.314166 Fe\n0.603838 0.600518 0.178359 Fe\n0.098354 0.738787 -0.002355 B\n0.588838 0.258429 0.499826 B\n0.398636 0.757477 0.499387 B\n0.914097 0.248049 0.003442 B\n0.052281 0.137488 0.143822 O\n0.363540 0.726887 0.983281 O\n0.946117 0.836325 0.859976 O\n0.038983 0.342613 0.849044 O\n0.134018 0.774632 0.512562 O\n0.547586 0.661478 0.640215 O\n0.516520 0.853080 0.343273 O\n0.471200 0.165954 0.658241 O\n0.442255 0.356773 0.358428 O\n0.851584 0.243922 0.485168 O\n0.984649 0.638436 0.154220 O\n0.649882 0.271477 0.016143 O\n",
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{
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"created_at": "2022-09-04T14:38:51.039452Z",
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"structure_string": "Li4 Fe3 Ni2 Sb3 O16\n1.0\n5.969305 -0.012818 0.065823\n2.980334 5.172076 0.065823\n0.019411 0.011190 9.419071\nLi Fe Ni Sb O\n4 3 2 3 16\ndirect\n0.660737 0.660738 0.142835 Li\n0.883078 0.883080 0.037624 Li\n0.986061 0.986063 0.493365 Li\n0.339297 0.339297 0.600292 Li\n0.837799 0.837801 0.780870 Fe\n0.172151 0.669170 0.283879 Fe\n0.669169 0.172151 0.283879 Fe\n0.674431 0.674433 0.499341 Ni\n0.347448 0.347449 0.012184 Ni\n0.173459 0.173459 0.277823 Sb\n0.341503 0.840642 0.790988 Sb\n0.840641 0.341504 0.790988 Sb\n0.173109 0.173109 0.902598 O\n0.151363 0.689172 0.894677 O\n0.340176 0.340177 0.390244 O\n0.504968 0.036003 0.158858 O\n0.036003 0.504968 0.158858 O\n0.840762 0.840764 0.382001 O\n0.970670 0.528877 0.664932 O\n0.519856 0.519858 0.664146 O\n0.835960 0.319044 0.393833 O\n0.000200 0.000200 0.179569 O\n0.002493 0.002493 0.680063 O\n0.679869 0.679870 0.904172 O\n0.481737 0.481738 0.170697 O\n0.319044 0.835961 0.393833 O\n0.528875 0.970671 0.664932 O\n0.689171 0.151363 0.894677 O\n",
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{
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"updated_at": "2022-09-04T14:38:49.088088Z",
"structure_string": "Li4 Cr3 Co1 P4 O16\n1.0\n6.150023 -0.000000 0.000000\n0.000000 4.716065 0.035811\n-0.000000 0.004678 10.066731\nLi Cr Co P O\n4 3 1 4 16\ndirect\n0.255755 0.991452 0.004039 Li\n0.744245 0.991452 0.004039 Li\n0.741248 0.501505 0.493146 Li\n0.258751 0.501505 0.493146 Li\n0.500000 0.538429 0.782914 Cr\n-0.000000 0.457464 0.218891 Cr\n-0.000000 0.048601 0.717089 Cr\n0.500000 0.967629 0.278447 Co\n0.500000 0.084740 0.595559 P\n0.500000 0.418753 0.092437 P\n-0.000000 0.580165 0.906095 P\n-0.000000 0.916444 0.405783 P\n0.700615 0.219175 0.668089 O\n-0.000000 0.244687 0.398665 O\n-0.000000 0.253251 0.899687 O\n0.297133 0.283311 0.161957 O\n0.702866 0.283311 0.161957 O\n0.500000 0.294947 0.947836 O\n-0.000000 0.693534 0.051435 O\n0.201958 0.778323 0.338639 O\n0.201993 0.717735 0.837150 O\n0.500000 0.743892 0.090290 O\n0.500000 0.757213 0.602460 O\n0.798042 0.778323 0.338639 O\n0.299385 0.219175 0.668089 O\n-0.000000 0.809365 0.553359 O\n0.798006 0.717735 0.837150 O\n0.500000 0.207896 0.453004 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cr-Li-O-P",
"density": 3.540743701357682,
"density_atomic": 0.09589911028288808,
"volume": 291.9735117187654,
"volume_molar": 6.279662806292553,
"formula_full": "Li4 Cr3 Co1 P4 O16",
"formula_reduced": "Li4Cr3Co(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy_above_hull": 3.1734332535714285,
"spacegroup": 6
}
]
}