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{
"id": "mp-756536",
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"structure_string": "Li4 Ti6 Mn2 O16\n1.0\n-2.988194 1.725310 4.879865\n2.988273 -5.175971 0.000064\n9.323683 5.383163 0.146646\nLi Ti Mn O\n4 6 2 16\ndirect\n0.116609 0.058248 0.174852 Li\n0.116510 0.558283 0.674862 Li\n0.883467 0.441687 0.325173 Li\n0.883382 0.941722 0.825204 Li\n0.500145 0.000246 0.499872 Ti\n0.499880 0.499793 0.999837 Ti\n0.499993 0.500149 0.500107 Ti\n0.500409 0.000097 0.000134 Ti\n0.000159 0.999840 0.500068 Ti\n0.000287 0.500202 0.000063 Ti\n0.500197 0.750080 0.250067 Mn\n0.499919 0.249956 0.750012 Mn\n0.263115 0.131517 0.394708 O\n0.263080 0.631520 0.894690 O\n0.736764 0.368353 0.105274 O\n0.736792 0.868358 0.605282 O\n0.708717 0.354340 0.604265 O\n0.708782 0.854458 0.104235 O\n0.249788 0.895510 0.604272 O\n0.249796 0.395488 0.104248 O\n0.249787 0.354407 0.604238 O\n0.249835 0.854287 0.104270 O\n0.749956 0.145595 0.895664 O\n0.750173 0.645614 0.395759 O\n0.750047 0.604518 0.895708 O\n0.750014 0.104470 0.395706 O\n0.291145 0.145649 0.895722 O\n0.291250 0.645613 0.395707 O\n",
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{
"id": "mp-1048159",
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"structure_string": "Ba2 Al2 Sn8 O14\n1.0\n3.057863 -5.296374 0.000000\n3.057863 5.296374 0.000000\n0.000000 0.000000 14.066836\nBa Al Sn O\n2 2 8 14\ndirect\n0.666667 0.333333 0.449921 Ba\n0.333333 0.666667 0.949921 Ba\n0.666667 0.333333 0.874993 Al\n0.333333 0.666667 0.374993 Al\n0.829164 0.170836 0.203017 Sn\n0.658329 0.829164 0.703017 Sn\n0.170836 0.341671 0.703017 Sn\n0.829164 0.658329 0.203017 Sn\n0.341671 0.170836 0.203017 Sn\n0.170836 0.829164 0.703017 Sn\n0.000000 0.000000 0.439090 Sn\n0.000000 0.000000 0.939090 Sn\n0.815884 0.184116 0.959530 O\n0.631768 0.815884 0.459530 O\n0.184116 0.368232 0.459530 O\n0.815884 0.631768 0.959530 O\n0.368232 0.184116 0.959530 O\n0.184116 0.815884 0.459530 O\n0.000000 0.000000 0.794743 O\n0.000000 0.000000 0.294743 O\n0.493558 0.506442 0.295870 O\n0.987116 0.493558 0.795870 O\n0.506442 0.012884 0.795870 O\n0.493558 0.987116 0.295870 O\n0.506442 0.493558 0.795870 O\n0.012884 0.506442 0.295870 O\n",
"nsites": 26,
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"elements": [
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"density_atomic": 0.05706242960863856,
"volume": 455.64130686899307,
"volume_molar": 10.553600330905503,
"formula_full": "Ba2 Al2 Sn8 O14",
"formula_reduced": "BaAlSn4O7",
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"energy": -164.20827065,
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"updated_at": "2021-11-28T01:36:34.217000Z",
"spacegroup": 186
},
{
"id": "mp-1036047",
"created_at": "2022-09-04T14:44:28.156132Z",
"structure_string": "Mg14 Mn1 Nb1 O16\n1.0\n4.329655 0.000000 0.000000\n0.000000 8.618480 0.000000\n0.000000 0.000000 8.639843\nMg Mn Nb O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.247450 Mg\n0.500000 0.000000 0.752550 Mg\n0.500000 0.500000 0.249906 Mg\n0.500000 0.500000 0.750094 Mg\n0.500000 0.251511 0.000000 Mg\n0.500000 0.253813 0.500000 Mg\n0.500000 0.748489 0.000000 Mg\n0.500000 0.746187 0.500000 Mg\n0.000000 0.252625 0.248824 Mg\n0.000000 0.252625 0.751176 Mg\n0.000000 0.747375 0.248824 Mg\n0.000000 0.747375 0.751176 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Nb\n0.000000 0.258028 0.000000 O\n0.000000 0.262445 0.500000 O\n0.000000 0.741972 0.000000 O\n0.000000 0.737555 0.500000 O\n0.500000 0.248554 0.250450 O\n0.500000 0.248554 0.749550 O\n0.500000 0.751446 0.250450 O\n0.500000 0.751446 0.749550 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.243655 O\n0.000000 0.000000 0.756345 O\n0.000000 0.500000 0.249553 O\n0.000000 0.500000 0.750447 O\n",
"nsites": 32,
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"elements": [
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"density_atomic": 0.09925677440834393,
"volume": 322.3961305487472,
"volume_molar": 6.0672339957621615,
"formula_full": "Mg14 Mn1 Nb1 O16",
"formula_reduced": "Mg14MnNbO16",
"formula_anonymous": "ABC14D16",
"energy": -211.27542737,
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"spacegroup": 47
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{
"id": "mp-1212134",
"created_at": "2022-09-04T14:44:28.158226Z",
"structure_string": "K4 C14 N8 O2\n1.0\n4.175960 -0.028790 -0.403494\n-0.283795 7.965984 -1.361523\n-0.337393 0.052106 14.920278\nK C N O\n4 14 8 2\ndirect\n0.307489 0.122318 0.625731 K\n0.692511 0.877682 0.374269 K\n0.186419 0.897104 0.121596 K\n0.813581 0.102896 0.878404 K\n0.685223 0.526650 0.180796 C\n0.314777 0.473350 0.819204 C\n0.658474 0.351974 0.173667 C\n0.341526 0.648026 0.826333 C\n0.118878 0.221391 0.382247 C\n0.881122 0.778609 0.617753 C\n0.003263 0.671221 0.676787 C\n0.996737 0.328779 0.323213 C\n0.792196 0.252234 0.240637 C\n0.207804 0.747766 0.759363 C\n0.098709 0.498202 0.346397 C\n0.901291 0.501798 0.653603 C\n0.479809 0.264843 0.093686 C\n0.520191 0.735157 0.906314 C\n0.304782 0.327098 0.817706 N\n0.695218 0.672902 0.182294 N\n0.218664 0.126357 0.429489 N\n0.781336 0.873643 0.570511 N\n0.329620 0.189587 0.027084 N\n0.670380 0.810413 0.972916 N\n0.191472 0.639107 0.368145 N\n0.808528 0.360893 0.631855 N\n0.731880 0.093843 0.225818 O\n0.268120 0.906157 0.774182 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 495.4150911736408,
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"formula_full": "K4 C14 N8 O2",
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"spacegroup": 2
},
{
"id": "mp-755002",
"created_at": "2022-09-04T14:44:21.394377Z",
"structure_string": "Li4 Ni2 Bi2 O8\n1.0\n-5.448832 0.285984 0.000004\n2.127531 5.023751 0.000000\n0.000005 -0.000002 -6.262981\nLi Ni Bi O\n4 2 2 8\ndirect\n0.000001 0.500001 0.749993 Li\n0.500001 0.000001 0.250000 Li\n0.500001 0.500001 0.999997 Li\n0.000001 0.000001 0.499996 Li\n0.499991 0.999982 0.750121 Ni\n0.999998 0.500004 0.250031 Ni\n0.000001 0.000001 0.999989 Bi\n0.500001 0.500001 0.499981 Bi\n0.234130 0.265891 0.250009 O\n0.734117 0.765897 0.750004 O\n0.765871 0.734111 0.250009 O\n0.265885 0.234105 0.750004 O\n0.249315 0.750796 0.999961 O\n0.749295 0.250777 0.499973 O\n0.750687 0.249206 0.999960 O\n0.250706 0.749226 0.499973 O\n",
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],
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"density": 6.548384680430496,
"density_atomic": 0.09129771389269055,
"volume": 175.2508285016432,
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"formula_full": "Li4 Ni2 Bi2 O8",
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{
"id": "mp-768542",
"created_at": "2022-09-04T14:44:21.430734Z",
"structure_string": "Li4 Cr4 B8 O20\n1.0\n9.582833 0.000000 0.000000\n0.000000 5.641603 0.000000\n0.000000 2.041195 6.639042\nLi Cr B O\n4 4 8 20\ndirect\n0.437283 0.677212 0.785522 Li\n0.062717 0.177212 0.785522 Li\n0.937283 0.822788 0.214478 Li\n0.562717 0.322788 0.214478 Li\n0.826800 0.784837 0.754092 Cr\n0.673200 0.284837 0.754092 Cr\n0.326800 0.715163 0.245908 Cr\n0.173200 0.215163 0.245908 Cr\n0.114716 0.671014 0.913385 B\n0.385284 0.171014 0.913385 B\n0.087890 0.738801 0.548005 B\n0.587890 0.761199 0.451995 B\n0.412110 0.238801 0.548005 B\n0.912110 0.261199 0.451995 B\n0.614716 0.828986 0.086615 B\n0.885284 0.328986 0.086615 B\n0.700731 0.928228 0.924624 O\n0.994689 0.793745 0.928961 O\n0.799269 0.428228 0.924624 O\n0.505311 0.293745 0.928961 O\n0.162865 0.647379 0.729333 O\n0.661406 0.665288 0.627754 O\n0.337135 0.147379 0.729333 O\n0.946885 0.736847 0.537073 O\n0.838594 0.165288 0.627754 O\n0.446885 0.763153 0.462927 O\n0.553115 0.236847 0.537073 O\n0.161406 0.834712 0.372246 O\n0.053115 0.263153 0.462927 O\n0.662865 0.852621 0.270667 O\n0.338594 0.334712 0.372246 O\n0.837135 0.352621 0.270667 O\n0.494689 0.706255 0.071039 O\n0.200731 0.571772 0.075376 O\n0.005311 0.206255 0.071039 O\n0.299269 0.071772 0.075376 O\n",
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{
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"structure_string": "Hg4 C24 I8 N16\n1.0\n6.907881 0.000000 0.000000\n0.000000 12.864819 0.000000\n0.000000 0.000000 15.911066\nHg C I N\n4 24 8 16\ndirect\n0.250000 0.802670 0.774074 Hg\n0.250000 0.302670 0.725926 Hg\n0.750000 0.197330 0.225926 Hg\n0.750000 0.697330 0.274074 Hg\n0.582232 0.523495 0.771038 C\n0.917768 0.023495 0.728962 C\n0.082232 0.476505 0.228962 C\n0.417768 0.976505 0.271038 C\n0.417768 0.476505 0.228962 C\n0.082232 0.976505 0.271038 C\n0.917768 0.523495 0.771038 C\n0.582232 0.023495 0.728962 C\n0.750000 0.433355 0.879934 C\n0.750000 0.933355 0.620066 C\n0.250000 0.566645 0.120066 C\n0.250000 0.066645 0.379934 C\n0.585645 0.592713 0.912119 C\n0.914355 0.092713 0.587881 C\n0.085645 0.407287 0.087881 C\n0.414355 0.907287 0.412119 C\n0.414355 0.407287 0.087881 C\n0.085645 0.907287 0.412119 C\n0.914355 0.592713 0.912119 C\n0.585645 0.092713 0.587881 C\n0.750000 0.675635 0.804786 C\n0.750000 0.175635 0.695214 C\n0.250000 0.324365 0.195214 C\n0.250000 0.824365 0.304786 C\n0.250000 0.860515 0.931021 I\n0.250000 0.360515 0.568979 I\n0.750000 0.139485 0.068979 I\n0.750000 0.639485 0.431021 I\n0.250000 0.727612 0.621303 I\n0.250000 0.227612 0.878697 I\n0.750000 0.272388 0.378697 I\n0.750000 0.772388 0.121303 I\n0.582438 0.613786 0.823632 N\n0.917562 0.113786 0.676368 N\n0.082438 0.386214 0.176368 N\n0.417562 0.886214 0.323632 N\n0.417562 0.386214 0.176368 N\n0.082438 0.886214 0.323632 N\n0.917562 0.613786 0.823632 N\n0.582438 0.113786 0.676368 N\n0.750000 0.467315 0.795584 N\n0.750000 0.967315 0.704416 N\n0.250000 0.532685 0.204416 N\n0.250000 0.032685 0.295584 N\n0.750000 0.529216 0.925654 N\n0.750000 0.029216 0.574346 N\n0.250000 0.470784 0.074346 N\n0.250000 0.970784 0.425654 N\n",
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{
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"created_at": "2022-09-04T14:44:19.243807Z",
"structure_string": "Li3 Co2 O2 F3\n1.0\n-1.475273 1.475273 10.398006\n1.475273 -1.475273 10.398006\n1.475273 1.475273 -10.398006\nLi Co O F\n3 2 2 3\ndirect\n0.596520 0.596520 0.000000 Li\n0.403480 0.403480 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.206932 0.206932 0.000000 Co\n0.793068 0.793068 0.000000 Co\n0.694952 0.694952 0.000000 O\n0.305048 0.305048 0.000000 O\n0.095821 0.095821 0.000000 F\n0.904179 0.904179 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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{
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}