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{
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{
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"updated_at": "2022-09-04T14:37:39.929950Z",
"structure_string": "Ba2 Al2 Si8 N10 O6\n1.0\n-0.000000 0.000000 -5.674543\n0.000000 -6.898558 2.837271\n-9.459789 0.000000 0.000000\nBa Al Si N O\n2 2 8 10 6\ndirect\n0.974355 0.948712 0.486836 Ba\n0.025645 0.051288 0.986837 Ba\n0.471161 0.942323 0.256829 Al\n0.528839 0.057678 0.756829 Al\n0.710904 0.421809 0.545902 Si\n0.289096 0.578192 0.045902 Si\n0.576469 0.655207 0.768228 Si\n0.078738 0.655207 0.768228 Si\n0.921261 0.344793 0.268228 Si\n0.702303 0.404606 0.988663 Si\n0.297697 0.595394 0.488663 Si\n0.423530 0.344793 0.268228 Si\n0.975297 0.447359 0.099674 N\n0.527938 0.552641 0.599674 N\n0.024703 0.552641 0.599674 N\n0.472062 0.447359 0.099674 N\n0.290434 0.580870 0.860432 N\n0.592267 0.184535 0.920647 N\n0.800168 0.600336 0.864692 N\n0.199832 0.399665 0.364692 N\n0.407733 0.815466 0.420647 N\n0.709566 0.419131 0.360432 N\n0.400648 0.801297 0.101010 O\n0.800377 0.106024 0.247692 O\n0.305646 0.106024 0.247692 O\n0.199622 0.893976 0.747692 O\n0.694354 0.893976 0.747692 O\n0.599352 0.198704 0.601010 O\n",
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"structure_string": "Na12 Fe4 S12\n1.0\n0.000000 7.060901 0.029874\n6.832835 0.000000 0.000000\n0.000000 -6.816556 -12.476663\nNa Fe S\n12 4 12\ndirect\n0.043622 0.520028 0.384407 Na\n0.043622 0.979971 0.884406 Na\n0.956377 0.479971 0.615594 Na\n0.493751 0.491869 0.219727 Na\n0.125837 0.017651 0.408224 Na\n0.956378 0.020029 0.115594 Na\n0.506249 0.991869 0.280273 Na\n0.874163 0.517651 0.091777 Na\n0.493751 0.008131 0.719727 Na\n0.125837 0.482349 0.908223 Na\n0.506248 0.508130 0.780273 Na\n0.874163 0.982348 0.591777 Na\n0.499326 0.875621 0.075800 Fe\n0.500674 0.124378 0.924200 Fe\n0.500674 0.375621 0.424200 Fe\n0.499325 0.624378 0.575800 Fe\n0.202473 0.756674 0.073660 S\n0.202793 0.217782 0.775298 S\n0.508267 0.791981 0.925045 S\n0.797206 0.717782 0.724702 S\n0.508267 0.708018 0.425045 S\n0.491733 0.208019 0.074955 S\n0.797526 0.243326 0.926341 S\n0.797206 0.782217 0.224702 S\n0.491732 0.291981 0.574955 S\n0.202793 0.282217 0.275298 S\n0.797527 0.256674 0.426341 S\n0.202473 0.743325 0.573659 S\n",
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{
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"structure_string": "Ba2 Al4 Si6 N8 O8\n1.0\n0.000000 0.000000 -5.774231\n0.000000 -6.805300 2.887115\n-9.594648 0.000000 0.000000\nBa Al Si N O\n2 4 6 8 8\ndirect\n0.984244 0.968490 0.501277 Ba\n0.015755 0.031510 0.001277 Ba\n0.473405 0.946813 0.254890 Al\n0.526594 0.053187 0.754891 Al\n0.287350 0.574701 0.038136 Al\n0.712650 0.425299 0.538136 Al\n0.297786 0.595575 0.486648 Si\n0.702213 0.404425 0.986648 Si\n0.918657 0.347878 0.261597 Si\n0.429220 0.347878 0.261597 Si\n0.081342 0.652122 0.761597 Si\n0.570779 0.652122 0.761597 Si\n0.535162 0.577915 0.589222 N\n0.042753 0.577915 0.589222 N\n0.464837 0.422085 0.089222 N\n0.957246 0.422085 0.089222 N\n0.791804 0.583609 0.851125 N\n0.713200 0.426402 0.345355 N\n0.208195 0.416391 0.351125 N\n0.286799 0.573598 0.845356 N\n0.407337 0.814676 0.101393 O\n0.801112 0.100341 0.260116 O\n0.299229 0.100341 0.260116 O\n0.198887 0.899659 0.760117 O\n0.700770 0.899659 0.760117 O\n0.406989 0.813979 0.411603 O\n0.593010 0.186021 0.911603 O\n0.592662 0.185324 0.601393 O\n",
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"structure_string": "K6 Mo4 Cl18\n1.0\n3.503182 -6.067689 -0.000000\n3.503182 6.067689 0.000000\n-0.000000 0.000000 16.954665\nK Mo Cl\n6 4 18\ndirect\n0.666667 0.333333 0.433620 K\n0.333333 0.666667 0.566380 K\n0.333333 0.666667 0.933620 K\n0.666667 0.333333 0.066380 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.666667 0.333333 0.830964 Mo\n0.333333 0.666667 0.169036 Mo\n0.333333 0.666667 0.330964 Mo\n0.666667 0.333333 0.669037 Mo\n0.785154 0.128166 0.589272 Cl\n0.656987 0.785154 0.089272 Cl\n0.871833 0.656987 0.589272 Cl\n0.214845 0.871833 0.410728 Cl\n0.006177 0.459528 0.750000 Cl\n0.540471 0.546649 0.750000 Cl\n0.453351 -0.006178 0.750000 Cl\n0.459528 0.453350 0.250000 Cl\n0.343013 0.214845 0.910728 Cl\n-0.006178 0.540472 0.250000 Cl\n0.214845 0.871833 0.089272 Cl\n0.128166 0.343013 0.089272 Cl\n0.656987 0.785154 0.410728 Cl\n0.128166 0.343013 0.410728 Cl\n0.785154 0.128166 0.910728 Cl\n0.546649 0.006177 0.250000 Cl\n0.343013 0.214845 0.589272 Cl\n0.871833 0.656987 0.910728 Cl\n",
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"structure_string": "Sr4 Er8 S16\n1.0\n3.950269 -0.000000 0.000000\n0.000000 11.944143 0.000000\n-0.000000 -0.000000 14.226682\nSr Er S\n4 8 16\ndirect\n0.250000 0.758300 0.337184 Sr\n0.250000 0.258300 0.162816 Sr\n0.750000 0.241700 0.662816 Sr\n0.750000 0.741700 0.837184 Sr\n0.750000 0.081258 0.399826 Er\n0.750000 0.581258 0.100174 Er\n0.250000 0.418742 0.899826 Er\n0.250000 0.918742 0.600174 Er\n0.750000 0.566417 0.610014 Er\n0.250000 0.933582 0.110014 Er\n0.250000 0.433582 0.389986 Er\n0.750000 0.066417 0.889986 Er\n0.250000 0.023745 0.283937 S\n0.250000 0.913082 0.921948 S\n0.250000 0.413082 0.578052 S\n0.750000 0.476255 0.783937 S\n0.750000 0.976254 0.716062 S\n0.250000 0.523745 0.216063 S\n0.750000 0.370518 0.027386 S\n0.250000 0.706859 0.672199 S\n0.250000 0.629482 0.972614 S\n0.250000 0.129482 0.527386 S\n0.750000 0.293141 0.327801 S\n0.750000 0.793141 0.172199 S\n0.750000 0.586918 0.421948 S\n0.250000 0.206859 0.827801 S\n0.750000 0.870518 0.472614 S\n0.750000 0.086918 0.078052 S\n",
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"structure_string": "Li8 Mn6 O14\n1.0\n2.941592 -0.018723 0.331105\n0.671448 7.599524 1.247179\n-0.060814 0.015378 11.119804\nLi Mn O\n8 6 14\ndirect\n0.640833 0.163246 0.934312 Li\n0.860598 0.576947 0.199928 Li\n0.000001 0.000000 0.500000 Li\n0.139404 0.423053 0.800072 Li\n0.359168 0.836754 0.065688 Li\n0.429514 0.286499 0.355135 Li\n0.570487 0.713501 0.644865 Li\n0.500000 0.500000 0.000000 Li\n0.612240 0.935326 0.284048 Mn\n0.387761 0.064674 0.715952 Mn\n0.788340 0.357476 0.573933 Mn\n0.035546 0.226388 0.138124 Mn\n0.964456 0.773612 0.861876 Mn\n0.211662 0.642524 0.426068 Mn\n0.598890 0.056897 0.117857 O\n0.517930 0.627317 0.826451 O\n0.427945 0.175723 0.546413 O\n0.270580 0.747944 0.255064 O\n0.084314 0.310414 0.976292 O\n0.148732 0.539713 0.598237 O\n-0.012205 0.108506 0.312058 O\n0.729421 0.252056 0.744936 O\n0.572056 0.824277 0.453587 O\n0.482071 0.372683 0.173549 O\n0.401112 0.943103 0.882143 O\n0.851269 0.460287 0.401763 O\n0.915687 0.689586 0.023708 O\n0.012207 0.891494 0.687942 O\n",
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"structure_string": "Sr12 In4 P12\n1.0\n4.346039 0.000000 0.000000\n0.000000 12.862268 0.000000\n0.000000 0.000000 13.890282\nSr In P\n12 4 12\ndirect\n0.750000 0.644666 0.003610 Sr\n0.250000 0.773796 0.793208 Sr\n0.250000 0.855334 0.503610 Sr\n0.750000 0.144666 0.496389 Sr\n0.750000 0.927855 0.105120 Sr\n0.250000 0.355334 0.996389 Sr\n0.750000 0.726205 0.293208 Sr\n0.750000 0.427855 0.394880 Sr\n0.250000 0.572145 0.605120 Sr\n0.250000 0.072145 0.894880 Sr\n0.250000 0.273796 0.706791 Sr\n0.750000 0.226205 0.206791 Sr\n0.250000 0.552592 0.201518 In\n0.250000 0.052592 0.298482 In\n0.750000 0.947409 0.701518 In\n0.750000 0.447409 0.798482 In\n0.750000 0.256176 0.872317 P\n0.250000 0.596814 0.386237 P\n0.250000 0.096814 0.113763 P\n0.750000 0.403186 0.613763 P\n0.250000 0.243824 0.372317 P\n0.250000 0.547927 0.858126 P\n0.750000 0.452073 0.141873 P\n0.750000 0.952073 0.358127 P\n0.250000 0.047927 0.641873 P\n0.750000 0.756176 0.627683 P\n0.750000 0.903186 0.886237 P\n0.250000 0.743824 0.127683 P\n",
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"id": "jvasp-119164",
"created_at": "2022-09-04T14:38:36.045830Z",
"updated_at": "2022-09-04T14:38:36.045856Z",
"structure_string": "Mn10 Nb14 N4\n1.0\n7.086300 -0.024917 4.035254\n-4.756530 6.717334 0.000000\n-0.000000 -0.000000 8.070509\nMn Nb N\n10 14 4\ndirect\n0.106713 0.885782 0.196644 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.584531 0.792265 0.813973 Mn\n0.584531 0.792265 0.101495 Mn\n0.893286 0.779068 0.803356 Mn\n0.500000 0.500000 -0.000000 Mn\n0.415468 0.207734 0.186027 Mn\n0.415468 0.207734 0.898505 Mn\n0.106713 0.220931 0.196644 Mn\n0.893286 0.114217 0.803356 Mn\n0.747244 0.183080 0.181157 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.747244 0.183080 0.571599 Nb\n0.747244 0.564162 0.181157 Nb\n0.747244 0.564162 0.571599 Nb\n0.142977 0.571488 0.178512 Nb\n0.252755 0.435837 0.428401 Nb\n0.252755 0.816919 0.428401 Nb\n0.252755 0.435837 0.818843 Nb\n0.252755 0.816919 0.818843 Nb\n0.857022 0.428511 0.821488 Nb\n0.623474 0.811737 0.438262 Nb\n0.376526 0.188262 0.561738 Nb\n-0.000000 0.500000 0.000000 N\n0.500000 -0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n-0.000000 0.500000 0.500000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"N"
],
"chemical_system": "Mn-N-Nb",
"density": 8.259604673035811,
"density_atomic": 0.0730673396807283,
"volume": 383.20814911761556,
"volume_molar": 8.241905051304824,
"formula_full": "Mn10 Nb14 N4",
"formula_reduced": "Mn5Nb7N2",
"formula_anonymous": "A2B5C7",
"energy_above_hull": 6.144735607635468,
"spacegroup": 74
},
{
"id": "jvasp-120423",
"created_at": "2022-09-04T14:38:37.140411Z",
"updated_at": "2022-09-04T14:38:37.140437Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.838930 -0.040840 -0.804163\n-0.954443 4.793687 -0.918620\n-0.006648 0.092564 9.854093\nLi Mn Co O\n8 2 4 14\ndirect\n0.291450 0.570429 0.081841 Li\n0.413310 0.858908 0.354638 Li\n0.867261 0.716353 0.221465 Li\n0.009785 0.004740 0.493684 Li\n0.570451 0.137643 0.639262 Li\n0.142014 0.287772 0.781439 Li\n0.711540 0.426351 0.928622 Li\n0.143391 0.288493 0.287952 Li\n0.002212 0.003858 0.004922 Mn\n0.711391 0.424797 0.424006 Mn\n0.572356 0.143757 0.144603 Co\n0.856502 0.713057 0.713204 Co\n0.285112 0.570793 0.570082 Co\n0.428047 0.856724 0.856797 Co\n0.352566 0.189770 0.968190 O\n0.072132 0.666873 0.886951 O\n0.215439 0.935769 0.166112 O\n0.647004 0.810816 0.031060 O\n0.766383 0.090454 0.319961 O\n0.374247 0.241240 0.469677 O\n0.932707 0.381146 0.602700 O\n0.503238 0.529891 0.746163 O\n0.519549 0.483299 0.253705 O\n0.638155 0.759576 0.540209 O\n0.062477 0.634086 0.403922 O\n0.210587 0.899916 0.684827 O\n0.784093 0.044829 0.824127 O\n0.916604 0.328658 0.099879 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.539885908792718,
"density_atomic": 0.12245727596170326,
"volume": 228.65117470648778,
"volume_molar": 4.9177484250779315,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5529059672413794,
"spacegroup": 1
}
]
}