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{
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{
"id": "jvasp-85711",
"created_at": "2022-09-04T14:36:21.883402Z",
"updated_at": "2022-09-04T14:36:21.883420Z",
"structure_string": "Li2 Al2 P2 H2 O10\n1.0\n2.787375 3.864974 -1.674099\n-3.171860 3.878085 1.491344\n0.003325 -0.004612 7.072909\nLi Al P H O\n2 2 2 2 10\ndirect\n0.249410 0.389907 0.683452 Li\n0.750589 0.610092 0.316547 Li\n0.000000 0.000000 0.000000 Al\n-0.000000 0.000001 0.500000 Al\n0.674373 0.639966 0.732032 P\n0.325626 0.360033 0.267967 P\n0.652172 0.072026 0.150927 H\n0.347827 0.927974 0.849072 H\n0.261740 0.211399 0.104464 O\n0.738259 0.788601 0.895536 O\n0.881400 0.670942 0.610558 O\n0.118599 0.329057 0.389442 O\n0.305646 0.668569 0.162371 O\n0.643506 0.238560 0.430106 O\n0.694353 0.331431 0.837628 O\n0.856914 0.960925 0.224124 O\n0.356493 0.761439 0.569893 O\n0.143085 0.039075 0.775875 O\n",
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{
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"structure_string": "Li4 Mn3 Fe2 O10\n1.0\n5.047435 0.015166 0.005048\n0.755249 4.925233 0.017227\n2.465704 2.101677 6.941813\nLi Mn Fe O\n4 3 2 10\ndirect\n0.495418 0.772890 0.432311 Li\n0.974558 0.494342 0.510620 Li\n0.496235 0.397231 0.217812 Li\n0.487899 0.201500 0.592244 Li\n0.504559 0.003176 0.000692 Mn\n0.004985 0.313889 0.895724 Mn\n0.006214 0.691539 0.108203 Mn\n-0.002454 0.899536 0.667365 Fe\n0.000736 0.105652 0.302666 Fe\n0.239070 0.147766 0.438442 O\n0.767155 0.215786 0.773697 O\n0.778602 0.450037 0.334599 O\n0.215512 0.534502 0.663437 O\n0.238455 0.968330 0.871711 O\n0.760698 0.876545 0.525269 O\n0.783216 0.641728 0.958846 O\n0.226392 0.354340 0.056910 O\n0.247618 0.777460 0.234061 O\n0.771859 0.049153 0.137351 O\n",
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"formula_full": "Li4 Mn3 Fe2 O10",
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{
"id": "jvasp-99237",
"created_at": "2022-09-04T14:35:42.745015Z",
"updated_at": "2022-09-04T14:35:42.745032Z",
"structure_string": "Ca2 Al4 Si4 H8 O20\n1.0\n2.930471 4.442067 0.000000\n-2.930471 4.442067 0.000000\n0.000000 0.000000 13.231289\nCa Al Si H O\n2 4 4 8 20\ndirect\n0.335752 0.335752 0.250000 Ca\n0.664249 0.664249 0.750000 Ca\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.983050 0.983050 0.367198 Si\n0.016951 0.016951 0.632802 Si\n0.983050 0.983050 0.132802 Si\n0.016951 0.016951 0.867198 Si\n0.466739 0.466739 0.934650 H\n0.533262 0.533262 0.065350 H\n0.466739 0.466739 0.565350 H\n0.533262 0.533262 0.434650 H\n0.335849 0.335849 0.812847 H\n0.664152 0.664152 0.187154 H\n0.335849 0.335849 0.687154 H\n0.664152 0.664152 0.312847 H\n0.358047 0.358047 0.947399 O\n0.641954 0.641954 0.052601 O\n0.358047 0.358047 0.552601 O\n0.641954 0.641954 0.447399 O\n0.860155 0.860155 0.935746 O\n0.139845 0.139845 0.064254 O\n0.860155 0.860155 0.564254 O\n0.139845 0.139845 0.435746 O\n0.651583 0.112255 0.115728 O\n0.052212 0.052212 0.250000 O\n0.651583 0.112255 0.384272 O\n0.887746 0.348418 0.615728 O\n0.348418 0.887746 0.884272 O\n0.112255 0.651583 0.115728 O\n0.348418 0.887746 0.615728 O\n0.112255 0.651583 0.384272 O\n0.947788 0.947788 0.750000 O\n0.604165 0.604165 0.250000 O\n0.887746 0.348418 0.884272 O\n0.395836 0.395836 0.750000 O\n",
"nsites": 38,
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"elements": [
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"formula_full": "Ca2 Al4 Si4 H8 O20",
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{
"id": "jvasp-30139",
"created_at": "2022-09-04T14:38:05.266836Z",
"updated_at": "2022-09-04T14:38:05.266866Z",
"structure_string": "In4 H20 N8 F8\n1.0\n7.737236 0.000000 -0.793518\n0.000000 5.410786 0.000000\n-0.055156 0.000000 8.666691\nIn H N F\n4 20 8 8\ndirect\n0.639428 0.572631 0.354633 In\n0.139427 0.927370 0.854633 In\n0.360573 0.427370 0.645367 In\n0.860573 0.072631 0.145367 In\n0.110185 0.363437 0.337681 H\n0.610185 0.136563 0.837681 H\n0.889815 0.636564 0.662319 H\n0.389815 0.863437 0.162319 H\n0.691523 0.247218 0.679182 H\n0.808477 0.747218 0.820817 H\n0.308477 0.752783 0.320817 H\n0.062529 0.495927 0.166341 H\n0.562530 0.004073 0.666341 H\n0.191523 0.252782 0.179183 H\n0.437471 0.995928 0.333659 H\n0.683420 0.495677 0.063381 H\n0.183420 0.004323 0.563381 H\n0.316580 0.504323 0.936619 H\n0.816580 0.995678 0.436618 H\n0.542782 0.281968 0.103805 H\n0.042781 0.218032 0.603805 H\n0.457218 0.718032 0.896195 H\n0.957219 0.781969 0.396195 H\n0.937471 0.504073 0.833658 H\n0.083407 0.326721 0.221150 N\n0.583407 0.173280 0.721150 N\n0.916593 0.673280 0.778849 N\n0.416593 0.826721 0.278850 N\n0.161019 0.140312 0.642570 N\n0.338981 0.640312 0.857429 N\n0.838981 0.859689 0.357429 N\n0.661019 0.359689 0.142570 N\n0.184463 0.655973 0.498018 F\n0.561004 0.694157 0.585592 F\n0.061004 0.805844 0.085592 F\n0.438997 0.305844 0.414407 F\n0.938997 0.194156 0.914407 F\n0.815537 0.344028 0.501982 F\n0.315537 0.155972 0.001982 F\n0.684463 0.844029 0.998018 F\n",
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"formula_full": "In4 H20 N8 F8",
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"formula_anonymous": "AB2C2D5",
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},
{
"id": "jvasp-48396",
"created_at": "2022-09-04T14:36:14.179936Z",
"updated_at": "2022-09-04T14:36:14.179967Z",
"structure_string": "Li5 Ti1 V3 O8\n1.0\n4.074848 -0.000959 -0.000130\n-2.035734 6.156949 0.074127\n-0.000183 -1.991987 6.118572\nLi Ti V O\n5 1 3 8\ndirect\n0.941759 0.896709 0.641720 Li\n0.810490 0.634184 0.008995 Li\n0.172283 0.357839 0.004826 Li\n0.495911 0.005061 0.003768 Li\n0.047109 0.107485 0.359686 Li\n0.277858 0.568841 0.678264 Ti\n0.710746 0.434833 0.338801 V\n0.611806 0.236883 0.674129 V\n0.379121 0.771431 0.325827 V\n0.651604 0.316472 0.005523 O\n0.880205 0.773605 0.324655 O\n0.440567 0.894343 0.664277 O\n0.784203 0.581548 0.682849 O\n0.333421 0.680039 0.997850 O\n0.209230 0.431791 0.333336 O\n0.545302 0.103860 0.336657 O\n0.108557 0.230378 0.679281 O\n",
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"elements": [
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"formula_full": "Li5 Ti1 V3 O8",
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{
"id": "jvasp-42985",
"created_at": "2022-09-04T14:37:06.369233Z",
"updated_at": "2022-09-04T14:37:06.369259Z",
"structure_string": "Li5 Nb2 V5 O12\n1.0\n5.063938 0.228894 -0.130710\n2.416417 4.456097 0.130710\n-0.650208 1.038165 9.944854\nLi Nb V O\n5 2 5 12\ndirect\n0.163289 0.678581 0.505018 Li\n0.315802 0.825928 0.991523 Li\n0.678582 0.163287 0.994982 Li\n0.825929 0.315801 0.508476 Li\n0.925266 0.925264 0.750000 Li\n0.251272 0.251271 0.750000 Nb\n0.730501 0.730499 0.250000 Nb\n0.584571 0.584570 0.750000 V\n0.442314 0.442313 0.250000 V\n0.082576 0.082576 0.250000 V\n0.997539 0.502214 0.985418 V\n0.502216 0.997538 0.514581 V\n0.781391 0.045214 0.375012 O\n0.958428 0.199450 0.875527 O\n0.199452 0.958427 0.624473 O\n0.146051 0.363879 0.373777 O\n0.363879 0.146051 0.126222 O\n0.292636 0.551046 0.872791 O\n0.551047 0.292635 0.627209 O\n0.449104 0.707108 0.391754 O\n0.707109 0.449103 0.108246 O\n0.629357 0.876485 0.872592 O\n0.876487 0.629355 0.627407 O\n0.045215 0.781391 0.124988 O\n",
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{
"id": "jvasp-101873",
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"updated_at": "2022-09-04T14:36:44.578172Z",
"structure_string": "Sn1 H14 C8 O4\n1.0\n4.713229 0.140591 -0.701913\n-1.281561 6.724990 -0.465808\n-0.034198 0.157891 7.665598\nSn H C O\n1 14 8 4\ndirect\n0.174265 0.698076 0.270463 Sn\n0.379288 0.082381 0.788924 H\n0.406071 0.369896 0.203197 H\n0.140062 0.954620 0.536326 H\n0.942371 0.026224 0.337646 H\n0.329836 0.080637 0.377054 H\n0.606829 0.237427 0.957923 H\n0.018605 0.315535 0.163785 H\n0.741642 0.158639 0.582922 H\n0.969189 0.313680 0.751923 H\n0.579900 0.526141 0.767337 H\n0.355851 0.377734 0.593804 H\n0.768513 0.869891 0.773535 H\n-0.007351 0.018332 0.947008 H\n0.208403 0.441582 0.004543 H\n0.764366 0.967271 0.891958 C\n0.584115 0.428801 0.648897 C\n0.741426 0.256992 0.700966 C\n0.607054 0.139076 0.839878 C\n0.639469 0.837731 0.024238 C\n0.206739 0.420253 0.145186 C\n0.141728 0.975909 0.395677 C\n0.709074 0.558401 0.516676 C\n0.939274 0.522313 0.465252 O\n0.409347 0.873881 0.075730 O\n0.767212 0.694610 0.077567 O\n0.581321 0.701512 0.463335 O\n",
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{
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"updated_at": "2022-09-04T14:38:40.518620Z",
"structure_string": "Li4 Mn3 Cr1 O8\n1.0\n5.280825 0.064115 2.849593\n2.195348 4.803298 2.849593\n0.027637 0.017993 5.767849\nLi Mn Cr O\n4 3 1 8\ndirect\n0.500000 0.500000 -0.000000 Li\n0.500000 -0.000001 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.500000 Li\n0.000000 0.500000 -0.000000 Mn\n0.500000 0.499999 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.000000 -0.000000 0.500000 Cr\n0.758866 0.758865 0.217336 O\n0.751089 0.263342 0.726787 O\n0.230958 0.230958 0.252043 O\n0.241135 0.241134 0.782663 O\n0.263343 0.751088 0.726787 O\n0.248912 0.736657 0.273212 O\n0.769042 0.769041 0.747956 O\n0.736657 0.248911 0.273213 O\n",
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"formula_full": "Li4 Mn3 Cr1 O8",
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{
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"created_at": "2022-09-04T14:35:43.000298Z",
"updated_at": "2022-09-04T14:35:43.000326Z",
"structure_string": "Fe4 O7 F1\n1.0\n-0.054825 4.348805 2.874746\n-0.054825 4.348805 -2.874746\n-4.348805 0.054825 -2.874746\nFe O F\n4 7 1\ndirect\n0.775224 0.750000 0.525224 Fe\n0.241490 0.250000 0.491490 Fe\n0.500495 0.489711 0.990207 Fe\n0.979916 0.010290 0.990207 Fe\n0.547826 0.250000 0.797826 O\n0.060850 0.750001 0.810851 O\n0.503108 0.801032 0.696944 O\n-0.002026 0.306166 0.696943 O\n0.503108 0.193835 0.304139 O\n-0.002026 0.698969 0.304139 O\n0.942198 0.250000 0.192198 O\n0.449853 0.750000 0.199853 F\n",
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{
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"created_at": "2022-09-04T14:38:40.318633Z",
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"structure_string": "Mn1 Fe2 N2\n1.0\n2.895591 -0.000042 0.000142\n-1.447501 2.507760 -0.000065\n0.000020 0.000024 6.237555\nMn Fe N\n1 2 2\ndirect\n0.000002 0.000001 0.499999 Mn\n0.666797 0.333370 0.166332 Fe\n0.333201 0.666648 0.833668 Fe\n0.666577 0.333309 0.705144 N\n0.333422 0.666706 0.294856 N\n",
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{
"id": "jvasp-101987",
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}