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{
"id": "mp-1221162",
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"structure_string": "Nb19 Fe20\n1.0\n2.464727 -4.269033 0.000000\n2.464727 4.269033 0.000000\n0.000000 0.000000 26.934699\nNb Fe\n19 20\ndirect\n0.333333 0.666667 0.216904 Nb\n0.000000 0.000000 0.549167 Nb\n0.666667 0.333333 0.881397 Nb\n0.333333 0.666667 0.118603 Nb\n0.000000 0.000000 0.450833 Nb\n0.666667 0.333333 0.783096 Nb\n0.666667 0.333333 0.168454 Nb\n0.333333 0.666667 0.500025 Nb\n0.000000 0.000000 0.831673 Nb\n0.000000 0.000000 0.168327 Nb\n0.666667 0.333333 0.499975 Nb\n0.333333 0.666667 0.831546 Nb\n0.333333 0.666667 0.319637 Nb\n0.000000 0.000000 0.652728 Nb\n0.666667 0.333333 0.984154 Nb\n0.333333 0.666667 0.015846 Nb\n0.000000 0.000000 0.347272 Nb\n0.666667 0.333333 0.680363 Nb\n0.000000 0.000000 0.000000 Nb\n0.340690 0.170345 0.079012 Fe\n0.999808 0.499904 0.408624 Fe\n0.666215 0.833107 0.741337 Fe\n0.829655 0.659310 0.079012 Fe\n0.500096 0.000192 0.408624 Fe\n0.166893 0.333785 0.741337 Fe\n0.829655 0.170345 0.079012 Fe\n0.500096 0.499904 0.408624 Fe\n0.166893 0.833107 0.741337 Fe\n0.333785 0.166893 0.258663 Fe\n0.000192 0.500096 0.591376 Fe\n0.659310 0.829655 0.920988 Fe\n0.833107 0.666215 0.258663 Fe\n0.499904 0.999808 0.591376 Fe\n0.170345 0.340690 0.920988 Fe\n0.833107 0.166893 0.258663 Fe\n0.499904 0.500096 0.591376 Fe\n0.170345 0.829655 0.920988 Fe\n0.666667 0.333333 0.333795 Fe\n0.333333 0.666667 0.666205 Fe\n",
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{
"id": "mp-1177174",
"created_at": "2022-09-04T14:39:24.726976Z",
"structure_string": "Li8 V18 O36\n1.0\n2.997806 0.000000 0.000000\n0.000000 8.886843 0.000000\n0.000000 0.000000 25.292559\nLi V O\n8 18 36\ndirect\n0.000000 0.183007 0.989468 Li\n0.000000 0.182853 0.201228 Li\n0.000000 0.317147 0.701228 Li\n0.000000 0.316993 0.489468 Li\n0.000000 0.683007 0.510532 Li\n0.000000 0.682853 0.298772 Li\n0.000000 0.817147 0.798772 Li\n0.000000 0.816993 0.010532 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.988783 0.102783 V\n0.000000 0.027294 0.310790 V\n0.500000 0.150808 0.586262 V\n0.500000 0.136938 0.802824 V\n0.500000 0.363062 0.302824 V\n0.500000 0.349192 0.086262 V\n0.000000 0.472706 0.810790 V\n0.000000 0.511217 0.602783 V\n0.000000 0.500000 0.000000 V\n0.000000 0.488783 0.397217 V\n0.000000 0.527294 0.189210 V\n0.500000 0.650808 0.913738 V\n0.500000 0.636938 0.697176 V\n0.500000 0.863062 0.197176 V\n0.500000 0.849192 0.413738 V\n0.000000 0.972706 0.689210 V\n0.000000 0.011217 0.897217 V\n0.000000 0.998698 0.425083 O\n0.000000 0.001302 0.574917 O\n0.500000 0.068395 0.941249 O\n0.500000 0.048058 0.159594 O\n0.500000 0.102304 0.663422 O\n0.000000 0.081268 0.757670 O\n0.500000 0.150926 0.505174 O\n0.500000 0.160032 0.280339 O\n0.000000 0.190601 0.853361 O\n0.000000 0.193159 0.084633 O\n0.000000 0.306841 0.584633 O\n0.000000 0.309399 0.353361 O\n0.500000 0.339968 0.780339 O\n0.500000 0.349074 0.005174 O\n0.000000 0.418732 0.257670 O\n0.500000 0.397696 0.163422 O\n0.500000 0.451942 0.659594 O\n0.500000 0.431605 0.441249 O\n0.000000 0.498698 0.074917 O\n0.000000 0.501302 0.925083 O\n0.500000 0.568395 0.558751 O\n0.500000 0.548058 0.340406 O\n0.500000 0.602304 0.836578 O\n0.000000 0.581268 0.742330 O\n0.500000 0.650926 0.994826 O\n0.500000 0.660032 0.219661 O\n0.000000 0.690601 0.646639 O\n0.000000 0.693159 0.415367 O\n0.000000 0.806841 0.915367 O\n0.000000 0.809399 0.146639 O\n0.500000 0.839968 0.719661 O\n0.500000 0.849074 0.494826 O\n0.000000 0.918732 0.242330 O\n0.500000 0.897696 0.336578 O\n0.500000 0.951942 0.840406 O\n0.500000 0.931605 0.058751 O\n",
"nsites": 62,
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"elements": [
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"V",
"O"
],
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"formula_full": "Li8 V18 O36",
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"spacegroup": 55
},
{
"id": "mp-1233859",
"created_at": "2022-09-04T14:41:29.891145Z",
"structure_string": "Ca1 Cr6 O4 F4\n1.0\n5.733159 0.066305 0.650690\n0.060796 6.637397 0.005848\n-2.061291 -0.028746 5.245259\nCa Cr O F\n1 6 4 4\ndirect\n0.002669 0.372558 0.775776 Ca\n0.002852 0.622440 0.348532 Cr\n0.996805 0.972136 0.029010 Cr\n0.477962 0.116709 0.782594 Cr\n0.501714 0.620787 0.757419 Cr\n0.487787 0.367779 0.293337 Cr\n0.518930 0.872223 0.262133 Cr\n0.311883 0.374044 0.580692 O\n0.660688 0.862721 0.967205 O\n0.309103 0.133692 0.063465 O\n0.682676 0.605643 0.480507 O\n0.258179 0.610209 0.988094 F\n0.281073 0.879614 0.477609 F\n0.736632 0.131505 0.575949 F\n0.750216 0.377941 0.058154 F\n",
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"elements": [
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"O",
"F"
],
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"volume": 208.47953230397633,
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"formula_full": "Ca1 Cr6 O4 F4",
"formula_reduced": "CaCr6(OF)4",
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"energy": -118.62635266,
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"updated_at": "2021-11-28T01:35:21.571000Z",
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},
{
"id": "mp-1100496",
"created_at": "2022-09-04T14:39:18.428829Z",
"structure_string": "Li9 Mn7 O16\n1.0\n1.439858 11.236794 0.000000\n-1.439858 11.236794 0.000000\n0.000000 3.133110 9.273643\nLi Mn O\n9 7 16\ndirect\n0.938001 0.938001 0.803486 Li\n0.061999 0.061999 0.196514 Li\n0.182278 0.182278 0.561056 Li\n0.558828 0.558828 0.683400 Li\n0.686164 0.686164 0.061082 Li\n0.817722 0.817722 0.438944 Li\n0.313836 0.313836 0.938918 Li\n0.441172 0.441172 0.316600 Li\n0.000000 0.000000 0.500000 Li\n0.382701 0.382701 0.623764 Mn\n0.617299 0.617299 0.376236 Mn\n0.500000 0.500000 0.000000 Mn\n0.753887 0.753887 0.747609 Mn\n0.873877 0.873877 0.129727 Mn\n0.126123 0.126123 0.870273 Mn\n0.246113 0.246113 0.252391 Mn\n0.849704 0.849704 0.764117 O\n0.974285 0.974285 0.144849 O\n0.096453 0.096453 0.516964 O\n0.458591 0.458591 0.653360 O\n0.600111 0.600111 0.012223 O\n0.713372 0.713372 0.394685 O\n0.225467 0.225467 0.890095 O\n0.345881 0.345881 0.273772 O\n0.025715 0.025715 0.855151 O\n0.150296 0.150296 0.235883 O\n0.286628 0.286628 0.605315 O\n0.654119 0.654119 0.726228 O\n0.774533 0.774533 0.109905 O\n0.903547 0.903547 0.483036 O\n0.399889 0.399889 0.987777 O\n0.541409 0.541409 0.346640 O\n",
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"elements": [
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"volume": 300.0837316306111,
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"formula_full": "Li9 Mn7 O16",
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"updated_at": "2021-11-28T01:34:36.879000Z",
"spacegroup": 12
},
{
"id": "mp-1175141",
"created_at": "2022-09-04T14:43:20.688340Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n4.936942 -0.104051 1.116106\n1.666320 7.498461 1.193529\n-4.321780 0.379533 10.698552\nLi Mn Co O\n14 8 2 24\ndirect\n0.083614 0.334078 0.086738 Li\n0.583069 0.332638 0.579908 Li\n0.833264 0.833369 0.333378 Li\n0.333321 0.833281 0.833306 Li\n0.585648 0.832343 0.082361 Li\n0.081009 0.834328 0.584292 Li\n0.674799 0.157139 0.167299 Li\n0.167131 0.153983 0.664039 Li\n0.499528 0.512695 0.002617 Li\n0.991920 0.509565 0.499344 Li\n0.263610 0.994645 0.250162 Li\n0.753493 0.992110 0.748607 Li\n0.403091 0.672142 0.416481 Li\n0.913172 0.674551 0.918080 Li\n0.008293 0.996117 0.998396 Mn\n0.495496 0.996911 0.501324 Mn\n0.171155 0.669850 0.165371 Mn\n0.658462 0.670432 0.668283 Mn\n0.915042 0.162851 0.414664 Mn\n0.420762 0.164984 0.917424 Mn\n0.751451 0.503932 0.252000 Mn\n0.245960 0.501582 0.749240 Mn\n0.833350 0.333275 0.833345 Co\n0.333270 0.333399 0.333336 Co\n0.744687 0.231450 0.994804 O\n0.240602 0.230474 0.496359 O\n0.426028 0.436268 0.170310 O\n0.922060 0.435100 0.671867 O\n0.685490 0.406682 0.406926 O\n0.190858 0.408988 0.906499 O\n0.981041 0.260112 0.259719 O\n0.475894 0.257532 0.760176 O\n0.318968 0.090844 0.064925 O\n0.819586 0.089827 0.565272 O\n0.847094 0.576897 0.101395 O\n0.347729 0.575740 0.601732 O\n0.057515 0.580335 0.333477 O\n0.567850 0.580888 0.821381 O\n0.609006 0.086468 0.333182 O\n0.098895 0.085633 0.845286 O\n0.503335 0.731191 0.249878 O\n0.990532 0.726300 0.748182 O\n0.163279 0.935597 0.416776 O\n0.676185 0.940219 0.918502 O\n0.948176 0.914631 0.151161 O\n0.437242 0.896561 0.673594 O\n0.229475 0.769969 0.993092 O\n0.718554 0.752097 0.515506 O\n",
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"volume": 433.08515364295874,
"volume_molar": 5.433541158966926,
"formula_full": "Li14 Mn8 Co2 O24",
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"spacegroup": 2
},
{
"id": "mp-758047",
"created_at": "2022-09-04T14:46:32.543842Z",
"structure_string": "Mn7 Co1 P12 O48\n1.0\n8.449593 -0.005346 0.000852\n-0.005379 8.436120 -0.002248\n0.001026 -0.003115 11.756981\nMn Co P O\n7 1 12 48\ndirect\n0.249844 0.965848 0.618165 Mn\n0.250705 0.534495 0.380838 Mn\n0.249641 0.034638 0.118363 Mn\n0.250153 0.465285 0.882426 Mn\n0.750565 0.534497 0.118437 Mn\n0.750110 0.965649 0.882314 Mn\n0.749235 0.034782 0.381653 Mn\n0.748764 0.464814 0.617610 Co\n0.035782 0.250294 0.499158 P\n0.106118 0.391453 0.145427 P\n0.105953 0.108679 0.854808 P\n0.393513 0.607709 0.644958 P\n0.393658 0.891659 0.354573 P\n0.463608 0.750030 0.000326 P\n0.536376 0.250083 0.999874 P\n0.606650 0.391028 0.355523 P\n0.607458 0.108190 0.645344 P\n0.893283 0.609153 0.854179 P\n0.893582 0.891655 0.145718 P\n0.963554 0.748784 0.499706 P\n0.061260 0.641933 0.421976 O\n0.059296 0.857779 0.578105 O\n0.075525 0.900746 0.160038 O\n0.075378 0.599664 0.840506 O\n0.147638 0.159997 0.579903 O\n0.144569 0.342315 0.417228 O\n0.158257 0.438758 0.026240 O\n0.158561 0.060584 0.973600 O\n0.150983 0.220878 0.176142 O\n0.150898 0.279411 0.824164 O\n0.180307 0.514135 0.227159 O\n0.178603 0.986695 0.771872 O\n0.320583 0.014049 0.272448 O\n0.319418 0.486264 0.727305 O\n0.348730 0.778356 0.676311 O\n0.349550 0.720786 0.323581 O\n0.340490 0.561410 0.526075 O\n0.340594 0.938587 0.473714 O\n0.353957 0.841534 0.081834 O\n0.354233 0.658457 0.918403 O\n0.425929 0.097910 0.660536 O\n0.424492 0.399374 0.341310 O\n0.439742 0.141457 0.077603 O\n0.439717 0.358808 0.922304 O\n0.560484 0.641456 0.077753 O\n0.560247 0.858753 0.922525 O\n0.577441 0.598178 0.660317 O\n0.575632 0.900205 0.341254 O\n0.646435 0.341375 0.081418 O\n0.645295 0.158383 0.917944 O\n0.659566 0.061163 0.526297 O\n0.659329 0.440546 0.473964 O\n0.651079 0.220596 0.323872 O\n0.651406 0.280790 0.677089 O\n0.677624 0.513896 0.272222 O\n0.681657 0.985827 0.727263 O\n0.819832 0.013860 0.227780 O\n0.821003 0.485526 0.770700 O\n0.849350 0.720662 0.176495 O\n0.850003 0.780162 0.824451 O\n0.841241 0.561152 0.973187 O\n0.841091 0.939166 0.026761 O\n0.850984 0.658333 0.581693 O\n0.854925 0.841060 0.418062 O\n0.923936 0.099983 0.840814 O\n0.924102 0.399907 0.159634 O\n0.939947 0.140586 0.421732 O\n0.940131 0.359818 0.579021 O\n",
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"formula_full": "Mn7 Co1 P12 O48",
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},
{
"id": "mp-1100580",
"created_at": "2022-09-04T14:46:09.274964Z",
"structure_string": "Li9 Mn7 O16\n1.0\n2.875627 0.000000 0.000000\n0.000000 9.871092 0.000000\n0.000000 1.125812 10.467169\nLi Mn O\n9 7 16\ndirect\n0.500000 0.244337 0.118265 Li\n0.500000 0.246037 0.630574 Li\n0.000000 0.001758 0.241934 Li\n0.000000 0.998242 0.758066 Li\n0.500000 0.753963 0.369426 Li\n0.500000 0.755663 0.881735 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.237665 0.887139 Mn\n0.000000 0.762335 0.112861 Mn\n0.000000 0.252699 0.372710 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.747301 0.627290 Mn\n0.500000 0.507201 0.244288 Mn\n0.500000 0.492799 0.755712 Mn\n0.500000 0.358371 0.934990 O\n0.500000 0.364611 0.436051 O\n0.000000 0.138743 0.042482 O\n0.000000 0.111177 0.561234 O\n0.500000 0.863605 0.182149 O\n0.500000 0.859020 0.689053 O\n0.000000 0.606035 0.811084 O\n0.000000 0.627476 0.294183 O\n0.500000 0.140980 0.310947 O\n0.500000 0.136395 0.817851 O\n0.000000 0.888823 0.438766 O\n0.000000 0.861257 0.957518 O\n0.500000 0.635389 0.563949 O\n0.500000 0.641629 0.065010 O\n0.000000 0.393965 0.188916 O\n0.000000 0.372524 0.705817 O\n",
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"formula_full": "Li9 Mn7 O16",
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