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{
"id": "jvasp-35124",
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"structure_string": "Ba1 Na2 Mg1 P2 O8\n1.0\n2.679885 -4.641698 -0.000000\n2.679885 4.641698 -0.000000\n-0.000000 0.000000 6.980119\nBa Na Mg P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666668 0.333334 0.178658 Na\n0.333334 0.666668 0.821342 Na\n0.000000 0.000000 0.000000 Mg\n0.666668 0.333334 0.740879 P\n0.333334 0.666668 0.259121 P\n0.666668 0.333334 0.520542 O\n0.333334 0.666668 0.479458 O\n0.645929 0.822966 0.179568 O\n0.177036 0.354073 0.179568 O\n0.177037 0.822965 0.179568 O\n0.354073 0.177036 0.820432 O\n0.822966 0.645929 0.820432 O\n0.822965 0.177037 0.820432 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:50.271273Z",
"updated_at": "2022-09-04T14:38:50.271298Z",
"structure_string": "Ba1 Ca2 Mg1 Si2 O8\n1.0\n5.448987 0.000000 0.000000\n-2.724495 4.718961 0.000000\n-0.000000 -0.000000 6.838021\nBa Ca Mg Si O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333334 0.666667 0.841093 Ca\n0.666667 0.333333 0.158907 Ca\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666667 0.272792 Si\n0.666667 0.333333 0.727208 Si\n0.333334 0.666667 0.509306 O\n0.666667 0.333333 0.490693 O\n0.646131 0.886572 0.174615 O\n0.113428 0.759557 0.174615 O\n0.240443 0.353870 0.174615 O\n0.353871 0.113427 0.825384 O\n0.886573 0.240443 0.825384 O\n0.759558 0.646130 0.825384 O\n",
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{
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"created_at": "2022-09-04T14:38:54.263029Z",
"updated_at": "2022-09-04T14:38:54.263055Z",
"structure_string": "Ba2 Ca1 Cu2 Mo1 O8\n1.0\n3.910138 -0.000000 0.000000\n0.000000 3.910138 0.000000\n-0.000000 -0.000000 12.176698\nBa Ca Cu Mo O\n2 1 2 1 8\ndirect\n0.500000 0.500000 0.790368 Ba\n0.500000 0.500000 0.209632 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.379030 Cu\n0.000000 0.000000 0.620970 Cu\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.626913 O\n-0.000000 0.500000 0.626913 O\n0.500000 0.000000 0.373087 O\n-0.000000 0.500000 0.373087 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n0.000000 0.000000 0.154421 O\n0.000000 0.000000 0.845579 O\n",
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"updated_at": "2022-09-04T14:38:52.696337Z",
"structure_string": "K2 Rb1 Eu1 V2 O8\n1.0\n6.023910 0.000000 0.000000\n-3.011956 5.216858 0.000000\n-0.000000 -0.000000 7.659321\nK Rb Eu V O\n2 1 1 2 8\ndirect\n0.333333 0.666667 0.682383 K\n0.666667 0.333333 0.317617 K\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Eu\n0.333333 0.666667 0.236457 V\n0.666667 0.333333 0.763543 V\n0.333333 0.666667 0.017665 O\n0.666667 0.333333 0.982335 O\n0.176590 0.823410 0.318126 O\n0.823410 0.176590 0.681873 O\n0.176590 0.353181 0.318126 O\n0.823409 0.646819 0.681873 O\n0.646819 0.823410 0.318126 O\n0.353181 0.176590 0.681873 O\n",
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{
"id": "jvasp-36866",
"created_at": "2022-09-04T14:38:13.908691Z",
"updated_at": "2022-09-04T14:38:13.908720Z",
"structure_string": "Li4 Fe2 Cu2 P4 O16\n1.0\n0.000000 4.720725 -0.012504\n6.036889 0.000000 0.000000\n0.000000 -0.198125 -10.126371\nLi Fe Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500001 0.000000 0.500000 Li\n0.500001 0.500000 0.500000 Li\n0.478448 0.750000 0.218232 Fe\n0.521554 0.250000 0.781768 Fe\n0.949813 0.250000 0.283287 Cu\n0.050189 0.750000 0.716712 Cu\n0.576560 0.750000 0.905764 P\n0.084828 0.250000 0.594268 P\n0.915174 0.750000 0.405732 P\n0.423442 0.250000 0.094235 P\n0.702286 0.959701 0.837302 O\n0.702286 0.540299 0.837302 O\n0.229733 0.450500 0.667224 O\n0.229733 0.049500 0.667224 O\n0.760000 0.250000 0.600184 O\n0.801100 0.750000 0.548117 O\n0.198902 0.250000 0.451883 O\n0.748713 0.250000 0.093542 O\n0.770269 0.950500 0.332776 O\n0.770269 0.549500 0.332776 O\n0.297716 0.459701 0.162698 O\n0.297716 0.040299 0.162698 O\n0.251289 0.750000 0.906457 O\n0.711235 0.750000 0.048094 O\n0.240002 0.750000 0.399816 O\n0.288767 0.250000 0.951905 O\n",
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{
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"created_at": "2022-09-04T14:38:07.131549Z",
"updated_at": "2022-09-04T14:38:07.131579Z",
"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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{
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"structure_string": "Li4 Fe2 Ni2 P4 O16\n1.0\n0.000000 4.706110 -0.000691\n5.959381 0.000000 0.000000\n0.000000 -0.083885 -10.152907\nLi Fe Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.022280 0.750000 0.277880 Fe\n0.977719 0.250000 0.722120 Fe\n0.525165 0.250000 0.221665 Ni\n0.474834 0.750000 0.778335 Ni\n0.417178 0.250000 0.908290 P\n0.921433 0.750000 0.595589 P\n0.078566 0.250000 0.404411 P\n0.582821 0.750000 0.091710 P\n0.276615 0.044651 0.835640 O\n0.276615 0.455349 0.835640 O\n0.787674 0.541440 0.666254 O\n0.787674 0.958560 0.666254 O\n0.247323 0.750000 0.596553 O\n0.207847 0.250000 0.545983 O\n0.792152 0.750000 0.454017 O\n0.257204 0.750000 0.095567 O\n0.212325 0.041440 0.333746 O\n0.212325 0.458560 0.333746 O\n0.723384 0.544651 0.164360 O\n0.723384 0.955349 0.164360 O\n0.742795 0.250000 0.904433 O\n0.295417 0.250000 0.049818 O\n0.752676 0.250000 0.403447 O\n0.704582 0.750000 0.950182 O\n",
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{
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"structure_string": "Li4 Fe2 P4 H2 O16\n1.0\n0.000000 4.782875 -0.023690\n7.845485 0.000000 0.000000\n0.000000 -1.802014 -7.130143\nLi Fe P H O\n4 2 4 2 16\ndirect\n0.371513 0.632389 0.909631 Li\n0.628489 0.132389 0.090368 Li\n0.862086 0.866267 0.408608 Li\n0.137916 0.366267 0.591392 Li\n0.250601 -0.000631 0.747139 Fe\n0.749401 0.499369 0.252860 Fe\n0.880348 0.842654 0.006161 P\n0.119654 0.342654 0.993839 P\n0.379565 0.653787 0.511843 P\n0.620437 0.153787 0.488157 P\n0.774021 0.491261 0.761114 H\n0.225981 0.991261 0.238886 H\n0.891763 0.320565 0.109705 O\n0.108238 0.820565 0.890295 O\n-0.009243 0.439548 0.805144 O\n0.872304 0.041827 0.596247 O\n0.733014 0.330737 0.446336 O\n0.009244 0.939548 0.194855 O\n0.604700 0.676629 0.391585 O\n0.266988 0.830737 0.553663 O\n0.770791 0.669504 0.057817 O\n0.629828 0.956290 0.903885 O\n0.504851 0.559268 0.697019 O\n0.395301 0.176629 0.608415 O\n0.229210 0.169504 0.942182 O\n0.370174 0.456290 0.096115 O\n0.495150 0.059268 0.302980 O\n0.127698 0.541827 0.403753 O\n",
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{
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"updated_at": "2022-09-04T14:36:10.527145Z",
"structure_string": "Ba2 Nd1 Nb1 Cu2 O8\n1.0\n3.998430 -0.000000 -0.000000\n-0.000000 3.998430 0.000000\n0.000000 -0.000000 12.049001\nBa Nd Nb Cu O\n2 1 1 2 8\ndirect\n0.500000 0.500000 0.804097 Ba\n0.500000 0.500000 0.195903 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.360564 Cu\n0.000000 0.000000 0.639436 Cu\n0.500000 0.000000 0.625590 O\n0.000000 0.500000 0.625590 O\n0.500000 0.000000 0.374410 O\n0.000000 0.500000 0.374410 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.165620 O\n0.000000 0.000000 0.834380 O\n",
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"created_at": "2022-09-04T14:38:35.350693Z",
"updated_at": "2022-09-04T14:38:35.350710Z",
"structure_string": "Li4 Fe2 Sn2 P4 O16\n1.0\n0.000000 4.818152 0.405264\n5.887774 0.000000 0.000000\n0.000000 -1.038612 -12.029908\nLi Fe Sn P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.052799 0.750000 0.313138 Fe\n0.052799 0.250000 0.686862 Fe\n0.440885 0.250000 0.216355 Sn\n0.559115 0.750000 0.783646 Sn\n0.406533 0.250000 0.898551 P\n0.942417 0.750000 0.579987 P\n0.057583 0.250000 0.420014 P\n0.593467 0.750000 0.101450 P\n0.272856 0.042732 0.823942 O\n0.272856 0.457267 0.823942 O\n0.833613 0.534863 0.635545 O\n0.833613 0.965136 0.635545 O\n0.263852 0.750000 0.589842 O\n0.225998 0.250000 0.542492 O\n0.774002 0.750000 0.457509 O\n0.274315 0.750000 0.082417 O\n0.166387 0.034863 0.364455 O\n0.166387 0.465137 0.364455 O\n0.727144 0.542732 0.176058 O\n0.727144 0.957267 0.176058 O\n0.725685 0.250000 0.917584 O\n0.284684 0.250000 0.008803 O\n0.736148 0.250000 0.410158 O\n0.715316 0.750000 0.991197 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Sn",
"density": 3.709183444604276,
"density_atomic": 0.08264743790051243,
"volume": 338.78848166721446,
"volume_molar": 7.286542587380875,
"formula_full": "Li4 Fe2 Sn2 P4 O16",
"formula_reduced": "Li2FeSn(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.542351871428571,
"spacegroup": 11
}
]
}