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{
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{
"id": "jvasp-120753",
"created_at": "2022-09-04T14:38:53.454358Z",
"updated_at": "2022-09-04T14:38:53.454384Z",
"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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"structure_string": "In4 H28 N8 O4 F16\n1.0\n6.818044 0.000000 0.000000\n0.000000 8.542216 0.000000\n0.000000 0.000000 9.276555\nIn H N O F\n4 28 8 4 16\ndirect\n0.863276 0.709277 0.451309 In\n0.636724 0.290723 0.951309 In\n0.363276 0.790724 0.548690 In\n0.136724 0.209277 0.048691 In\n0.782712 0.786748 0.785325 H\n0.717287 0.213252 0.285326 H\n0.282712 0.713252 0.214674 H\n0.217287 0.286748 0.714674 H\n0.739440 0.781410 0.964711 H\n0.239441 0.718591 0.035288 H\n0.915936 0.178853 0.689230 H\n0.260559 0.281410 0.535288 H\n0.911317 0.905364 0.895023 H\n0.411317 0.594637 0.104977 H\n0.088682 0.405364 0.604977 H\n0.760559 0.218591 0.464711 H\n0.584063 0.821148 0.189230 H\n0.588682 0.094637 0.395023 H\n0.084063 0.678853 0.810770 H\n0.415936 0.321147 0.310770 H\n-0.001641 0.478992 0.254020 H\n0.501641 0.521009 0.754019 H\n0.498359 0.021009 0.745980 H\n0.001641 0.978992 0.245980 H\n0.732300 0.493289 0.716167 H\n0.767699 0.506711 0.216167 H\n0.232301 0.006711 0.283833 H\n0.947282 0.573046 0.917192 H\n0.552717 0.426954 0.417192 H\n0.447282 0.926955 0.082807 H\n0.052717 0.073046 0.582807 H\n0.267699 0.993289 0.783832 H\n0.650865 0.205701 0.386441 N\n0.150865 0.294299 0.613559 N\n0.849134 0.794299 0.886440 N\n0.349135 0.705701 0.113559 N\n0.508660 0.817528 0.093048 N\n0.491340 0.317528 0.406952 N\n0.008660 0.682472 0.906952 N\n0.991339 0.182472 0.593047 N\n0.869864 0.516893 0.293060 O\n0.630136 0.483108 0.793060 O\n0.369864 0.983108 0.706939 O\n0.130136 0.016893 0.206939 O\n0.829224 0.188941 0.117329 F\n0.670775 0.811060 0.617328 F\n0.108594 0.026854 0.899702 F\n0.391406 0.973147 0.399702 F\n0.608594 0.473146 0.100297 F\n0.891406 0.526854 0.600297 F\n0.184363 0.397923 0.185430 F\n0.446741 0.153409 0.095973 F\n0.684363 0.102077 0.814570 F\n0.815637 0.897923 0.314570 F\n0.053259 0.846592 0.595972 F\n0.946740 0.346591 0.904027 F\n0.553259 0.653409 0.404027 F\n0.170775 0.688941 0.382671 F\n0.315637 0.602077 0.685429 F\n0.329225 0.311060 0.882671 F\n",
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"created_at": "2022-09-04T14:38:43.013042Z",
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"structure_string": "H3 C6 S2 N1 O1\n1.0\n4.559346 0.050744 0.192501\n0.445855 4.708872 1.206999\n0.053595 0.067481 7.411773\nH C S N O\n3 6 2 1 1\ndirect\n0.653417 0.788034 0.732527 H\n0.652046 0.856392 0.368292 H\n0.748933 0.483466 0.090223 H\n0.794599 0.655441 0.658660 C\n0.793502 0.692808 0.462832 C\n0.003740 0.503881 0.403907 C\n0.001995 0.435022 0.747235 C\n0.140098 0.472707 0.223638 C\n0.104855 0.331996 0.935843 C\n0.197552 0.277678 0.587716 S\n0.374110 0.066384 0.984891 S\n0.976447 0.459229 0.075666 N\n0.414323 0.441426 0.218583 O\n",
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"structure_string": "Rb3 Ca3 C3 O9 F3\n1.0\n9.206186 0.000000 0.000000\n-4.603093 7.972855 0.000000\n0.000000 0.000000 4.443823\nRb Ca C O F\n3 3 3 9 3\ndirect\n-0.000003 0.718495 0.000000 Rb\n0.281500 0.281505 0.000000 Rb\n0.718490 0.000000 0.000000 Rb\n0.612641 0.612646 0.500000 Ca\n0.387350 0.000000 0.500000 Ca\n-0.000006 0.387352 0.500000 Ca\n0.333328 0.666665 0.500000 C\n-0.000005 0.000000 0.500000 C\n0.666665 0.333334 0.500000 C\n0.795042 0.484522 0.500000 O\n0.515476 0.310527 0.500000 O\n0.689467 0.204952 0.500000 O\n0.310518 0.515476 0.500000 O\n0.140475 0.000000 0.500000 O\n0.484515 0.795047 0.500000 O\n-0.000001 0.140481 0.500000 O\n0.859518 0.859518 0.500000 O\n0.204949 0.689473 0.500000 O\n0.385212 0.000000 0.000000 F\n0.614777 0.614787 0.000000 F\n0.999990 0.385212 0.000000 F\n",
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"structure_string": "Li4 Mn2 P2 O8 F2\n1.0\n5.354030 -0.071173 -0.067175\n-0.488859 5.434052 0.038918\n-2.322773 -2.436921 6.627417\nLi Mn P O F\n4 2 2 8 2\ndirect\n0.136068 0.534741 0.097724 Li\n0.523179 0.191508 0.862006 Li\n0.501560 0.904771 0.477216 Li\n0.747909 0.428968 0.666844 Li\n0.000874 0.996600 0.016770 Mn\n0.008098 0.000493 0.501074 Mn\n0.659204 0.365347 0.259678 P\n0.345860 0.651176 0.781827 P\n0.368837 0.274562 0.093380 O\n0.698816 0.651047 0.398725 O\n0.623927 0.762574 0.953172 O\n0.855825 0.336936 0.143826 O\n0.705775 0.195302 0.397550 O\n0.345157 0.363929 0.660144 O\n0.307098 0.831905 0.651298 O\n0.107966 0.647194 0.860480 O\n0.819538 0.118751 0.746872 F\n0.172197 0.875837 0.272837 F\n",
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"structure_string": "K6 Sr2 P2 C2 O14\n1.0\n0.000000 5.619550 0.006728\n7.454435 0.000000 0.000000\n0.000000 -0.154499 -10.034958\nK Sr P C O\n6 2 2 2 14\ndirect\n0.757888 0.250000 0.082032 K\n0.251902 0.002329 0.249026 K\n0.251902 0.497671 0.249026 K\n0.748098 0.502329 0.750974 K\n0.748098 0.997670 0.750974 K\n0.242111 0.750000 0.917968 K\n0.773753 0.750000 0.378155 Sr\n0.226247 0.250000 0.621845 Sr\n0.298496 0.750000 0.591085 P\n0.701504 0.250000 0.408915 P\n0.747874 0.750000 0.074303 C\n0.252126 0.250000 0.925697 C\n0.446632 0.250000 0.856408 O\n0.211160 0.919678 0.666604 O\n0.211160 0.580321 0.666604 O\n0.575848 0.750000 0.591127 O\n0.791918 0.250000 0.556819 O\n0.208082 0.750000 0.443181 O\n0.263106 0.250000 0.054900 O\n0.788840 0.419678 0.333396 O\n0.788840 0.080322 0.333396 O\n0.553368 0.750000 0.143592 O\n0.953603 0.750000 0.136164 O\n0.046397 0.250000 0.863836 O\n0.424152 0.250000 0.408873 O\n0.736894 0.750000 0.945100 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Sr",
"density": 2.8433562452191223,
"density_atomic": 0.06185139829439443,
"volume": 420.3623639395776,
"volume_molar": 9.736466637886481,
"formula_full": "K6 Sr2 P2 C2 O14",
"formula_reduced": "K3SrPCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 1.946250793076923,
"spacegroup": 11
},
{
"id": "jvasp-45228",
"created_at": "2022-09-04T14:38:04.749053Z",
"updated_at": "2022-09-04T14:38:04.749085Z",
"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n0.000000 5.274307 -0.008791\n6.590338 0.000000 0.000000\n0.000000 -0.072664 -8.908998\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.999623 0.514201 0.998992 Na\n0.561190 0.765928 0.838043 Na\n0.500785 0.512277 0.501155 Na\n0.499216 0.012277 0.498845 Na\n0.438811 0.265928 0.161957 Na\n0.000378 0.014200 0.001008 Na\n0.970908 0.262407 0.703443 Fe\n0.029093 0.762407 0.296557 Fe\n0.984055 0.263433 0.343839 P\n0.015947 0.763434 0.656162 P\n0.502371 0.263000 0.845329 C\n0.497631 0.763000 0.154671 C\n0.075980 0.450542 0.251772 O\n0.078992 0.075755 0.253681 O\n0.437550 0.760982 0.294640 O\n0.695639 0.262528 0.362617 O\n0.121631 0.266294 0.500071 O\n0.878370 0.766294 0.499929 O\n0.679249 0.263664 0.947999 O\n0.562451 0.260982 0.705360 O\n0.921009 0.575755 0.746319 O\n0.924022 0.950542 0.748228 O\n0.264407 0.264392 0.885885 O\n0.735594 0.764392 0.114115 O\n0.304362 0.762529 0.637383 O\n0.320753 0.763664 0.052001 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "C-Fe-Na-O-P",
"density": 3.000616653965526,
"density_atomic": 0.08395865808127094,
"volume": 309.67622153789455,
"volume_molar": 7.1727453697159405,
"formula_full": "Na6 Fe2 P2 C2 O14",
"formula_reduced": "Na3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.4214948076923086,
"spacegroup": 11
}
]
}