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{
"id": "mp-1277600",
"created_at": "2022-09-04T14:47:08.554739Z",
"structure_string": "Li10 Mn6 O16\n1.0\n4.994131 -0.119911 0.231565\n-1.811200 4.570635 6.063596\n1.242827 -5.137906 5.748540\nLi Mn O\n10 6 16\ndirect\n0.000094 0.375026 0.874975 Li\n0.000000 0.874998 0.374957 Li\n0.996276 0.627716 0.122345 Li\n0.003800 0.122311 0.627612 Li\n0.499712 0.126355 0.126600 Li\n0.500282 0.623706 0.623355 Li\n0.495817 0.497375 0.990350 Li\n0.504116 0.990278 0.497386 Li\n0.504194 0.252602 0.759609 Li\n0.495786 0.759772 0.252556 Li\n0.500135 0.875067 0.874871 Mn\n0.499945 0.374983 0.374961 Mn\n0.000203 0.502598 0.502455 Mn\n0.999414 0.001565 0.001926 Mn\n0.999722 0.247401 0.247614 Mn\n0.000408 0.748218 0.748235 Mn\n0.222586 0.254775 0.018569 O\n0.223651 0.731617 0.494588 O\n0.777339 0.495255 0.731550 O\n0.776311 0.018409 0.255453 O\n0.241690 0.482866 0.267129 O\n0.269318 0.993789 0.755422 O\n0.730776 0.756163 0.994560 O\n0.758217 0.267098 0.482927 O\n0.748720 0.600315 0.380388 O\n0.748926 0.101386 0.882175 O\n0.748371 0.369654 0.149721 O\n0.749294 0.867753 0.648829 O\n0.251172 0.648614 0.867783 O\n0.251274 0.149686 0.369661 O\n0.250826 0.882258 0.101122 O\n0.251623 0.380389 0.600314 O\n",
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"formula_full": "Li10 Mn6 O16",
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"spacegroup": 12
},
{
"id": "mp-1238876",
"created_at": "2022-09-04T14:47:10.951039Z",
"structure_string": "K4 Cr8 S16\n1.0\n3.578098 0.000000 0.000000\n0.000000 11.318511 0.000000\n0.000000 0.000000 13.099977\nK Cr S\n4 8 16\ndirect\n0.250000 0.238311 0.334717 K\n0.750000 0.761689 0.665283 K\n0.750000 0.261689 0.834717 K\n0.250000 0.738311 0.165283 K\n0.250000 0.063536 0.108249 Cr\n0.750000 0.936464 0.891751 Cr\n0.750000 0.436464 0.608249 Cr\n0.250000 0.563536 0.391751 Cr\n0.250000 0.078733 0.604759 Cr\n0.750000 0.921267 0.395241 Cr\n0.750000 0.421267 0.104759 Cr\n0.250000 0.578733 0.895241 Cr\n0.750000 0.024844 0.716642 S\n0.250000 0.975156 0.283358 S\n0.250000 0.475156 0.216642 S\n0.750000 0.524844 0.783358 S\n0.250000 0.071634 0.928367 S\n0.750000 0.928366 0.071633 S\n0.750000 0.428366 0.428367 S\n0.250000 0.571634 0.571633 S\n0.750000 0.107608 0.486913 S\n0.250000 0.892392 0.513087 S\n0.250000 0.392392 0.986913 S\n0.750000 0.607608 0.013087 S\n0.750000 0.203214 0.135420 S\n0.250000 0.796786 0.864580 S\n0.250000 0.296786 0.635420 S\n0.750000 0.703214 0.364580 S\n",
"nsites": 28,
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"elements": [
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"formula_full": "K4 Cr8 S16",
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"formula_anonymous": "AB2C4",
"energy": -177.16450799,
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"updated_at": "2021-11-28T01:37:56.863000Z",
"spacegroup": 62
},
{
"id": "mp-1193294",
"created_at": "2022-09-04T14:47:12.799378Z",
"structure_string": "Si4 H12 C4 N4 O4\n1.0\n8.785669 0.000000 0.000000\n0.000000 8.059323 0.000000\n0.000000 0.000000 7.850677\nSi H C N O\n4 12 4 4 4\ndirect\n0.254826 0.750000 0.841518 Si\n0.754826 0.750000 0.658482 Si\n0.745174 0.250000 0.158482 Si\n0.245174 0.250000 0.341518 Si\n0.202464 0.750000 0.661841 H\n0.702464 0.750000 0.838159 H\n0.797536 0.250000 0.338159 H\n0.297536 0.250000 0.161841 H\n0.344670 0.597129 0.873903 H\n0.844670 0.902871 0.626097 H\n0.655330 0.097129 0.126097 H\n0.155330 0.402871 0.373903 H\n0.655330 0.402871 0.126097 H\n0.155330 0.097129 0.373903 H\n0.344670 0.902871 0.873903 H\n0.844670 0.597129 0.626097 H\n0.014026 0.750000 0.093801 C\n0.514026 0.750000 0.406199 C\n0.985974 0.250000 0.906199 C\n0.485974 0.250000 0.593801 C\n0.095972 0.750000 0.971002 N\n0.595972 0.750000 0.528998 N\n0.904028 0.250000 0.028998 N\n0.404028 0.250000 0.471002 N\n0.928198 0.750000 0.210581 O\n0.428198 0.750000 0.289419 O\n0.071802 0.250000 0.789419 O\n0.571802 0.250000 0.710581 O\n",
"nsites": 28,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Si",
"density": 0.8737780106512655,
"density_atomic": 0.050370646254268625,
"volume": 555.8793083308349,
"volume_molar": 11.955655144070457,
"formula_full": "Si4 H12 C4 N4 O4",
"formula_reduced": "SiH3CNO",
"formula_anonymous": "ABCDE3",
"energy": -167.58327477,
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},
{
"id": "mp-849302",
"created_at": "2022-09-04T14:47:06.630344Z",
"structure_string": "Li6 Fe8 F38\n1.0\n5.261902 0.000000 0.000000\n-2.012337 10.360856 0.000000\n-1.158447 -3.343628 11.970045\nLi Fe F\n6 8 38\ndirect\n0.545795 0.839277 0.930636 Li\n0.260404 0.251213 0.513631 Li\n0.397180 0.521069 0.208471 Li\n0.602820 0.478931 0.791529 Li\n0.739596 0.748787 0.486369 Li\n0.454205 0.160723 0.069364 Li\n0.112942 0.935783 0.779622 Fe\n0.121825 0.617054 0.627373 Fe\n0.062027 0.346111 0.949829 Fe\n0.355713 0.892227 0.370720 Fe\n0.644287 0.107773 0.629280 Fe\n0.937973 0.653889 0.050171 Fe\n0.878175 0.382946 0.372627 Fe\n0.887058 0.064217 0.220378 Fe\n0.087201 0.814869 0.429490 F\n0.121786 0.990322 0.313247 F\n0.353635 0.019392 0.920778 F\n0.147065 0.757704 0.201479 F\n0.205507 0.724414 0.988578 F\n0.286138 0.789610 0.789583 F\n0.132755 0.528735 0.088636 F\n0.126631 0.421025 0.511087 F\n0.030192 0.217497 0.361513 F\n0.136225 0.453715 0.307783 F\n0.118248 0.153467 0.873432 F\n0.382166 0.691540 0.564450 F\n0.350161 0.550542 0.706560 F\n0.320556 0.414461 0.883893 F\n0.486066 0.729857 0.334878 F\n0.612427 0.980775 0.297946 F\n0.162743 0.114352 0.149756 F\n0.302251 0.324532 0.060095 F\n0.619854 0.918301 0.502315 F\n0.380146 0.081699 0.497685 F\n0.697749 0.675468 0.939905 F\n0.837257 0.885648 0.850244 F\n0.387573 0.019225 0.702054 F\n0.513934 0.270143 0.665122 F\n0.679444 0.585539 0.116107 F\n0.649839 0.449458 0.293440 F\n0.617834 0.308460 0.435550 F\n0.881752 0.846533 0.126568 F\n0.863775 0.546285 0.692217 F\n0.969808 0.782503 0.638487 F\n0.873369 0.578975 0.488913 F\n0.867245 0.471265 0.911364 F\n0.713862 0.210390 0.210417 F\n0.794493 0.275586 0.011422 F\n0.852935 0.242296 0.798521 F\n0.646365 0.980608 0.079222 F\n0.878214 0.009678 0.686753 F\n0.912799 0.185131 0.570510 F\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 3.079812073373295,
"density_atomic": 0.07968364050920844,
"volume": 652.5806259315016,
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"formula_full": "Li6 Fe8 F38",
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"updated_at": "2021-11-28T01:37:56.857000Z",
"spacegroup": 2
},
{
"id": "mp-1302599",
"created_at": "2022-09-04T14:47:11.401372Z",
"structure_string": "Li20 Mn4 O12 F4\n1.0\n3.708729 0.000008 -2.975067\n-7.374361 -0.000011 -5.894977\n0.000018 9.599785 -0.000004\nLi Mn O F\n20 4 12 4\ndirect\n0.973718 0.483358 0.000003 Li\n0.489772 0.980133 0.499997 Li\n0.510226 0.769853 0.000001 Li\n0.026231 0.266651 0.499999 Li\n0.004507 0.755527 0.787006 Li\n0.488663 0.252468 0.280591 Li\n0.511318 0.497546 0.780599 Li\n0.995517 0.994450 0.287015 Li\n0.511319 0.497543 0.219403 Li\n0.995514 0.994453 0.712989 Li\n0.004503 0.755528 0.212987 Li\n0.488662 0.252466 0.719412 Li\n0.996798 0.495892 0.714340 Li\n0.481120 0.991980 0.211646 Li\n0.996799 0.495890 0.285660 Li\n0.481107 0.991976 0.788351 Li\n0.003174 0.254100 0.785654 Li\n0.518895 0.758013 0.288358 Li\n0.003178 0.254101 0.214348 Li\n0.518907 0.758018 0.711641 Li\n0.016172 0.750440 0.499994 Mn\n0.983816 0.999535 0.000000 Mn\n0.534193 0.237266 0.999991 Mn\n0.465911 0.512717 0.500018 Mn\n0.771053 0.633760 0.645690 O\n0.228959 0.116227 0.145691 O\n0.771044 0.633760 0.354305 O\n0.228953 0.116228 0.854311 O\n0.752237 0.375790 0.151767 O\n0.246358 0.868762 0.643962 O\n0.752238 0.375794 0.848231 O\n0.246364 0.868764 0.356025 O\n0.247736 0.374230 0.651780 O\n0.753678 0.881204 0.143974 O\n0.247741 0.374233 0.348227 O\n0.753683 0.881207 0.856033 O\n0.262546 0.626939 0.855179 F\n0.737421 0.123132 0.355207 F\n0.262547 0.626935 0.144819 F\n0.737421 0.123133 0.644796 F\n",
"nsites": 40,
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"formula_full": "Li20 Mn4 O12 F4",
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"spacegroup": 11
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{
"id": "mp-1113795",
"created_at": "2022-09-04T14:47:05.281783Z",
"structure_string": "Rb2 Cu1 Ru1 F6\n1.0\n0.000000 4.256436 4.256436\n4.256436 0.000000 4.256436\n4.256436 4.256436 0.000000\nRb Cu Ru F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n0.756800 0.243200 0.243200 F\n0.243200 0.243200 0.756800 F\n0.243200 0.756800 0.756800 F\n0.243200 0.756800 0.243200 F\n0.756800 0.243200 0.756800 F\n0.756800 0.756800 0.243200 F\n",
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"volume": 154.22980829663322,
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"formula_full": "Rb2 Cu1 Ru1 F6",
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"spacegroup": 225
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{
"id": "mp-866641",
"created_at": "2022-09-04T14:47:04.497414Z",
"structure_string": "K8 Na4 H24 N12\n1.0\n7.033380 0.000000 0.000000\n0.000000 7.033380 0.000000\n0.000000 0.000000 12.409273\nK Na H N\n8 4 24 12\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.150649 K\n0.500000 0.000000 0.650649 K\n0.000000 0.500000 0.849351 K\n0.500000 0.000000 0.349351 K\n0.362153 0.324656 0.000000 Na\n0.637847 0.675344 0.000000 Na\n0.675344 0.362153 0.500000 Na\n0.324656 0.637847 0.500000 Na\n0.164940 0.142246 0.221319 H\n0.835060 0.857754 0.221319 H\n0.857754 0.164940 0.721319 H\n0.142246 0.835060 0.721319 H\n0.835060 0.857754 0.778681 H\n0.164940 0.142246 0.778681 H\n0.142246 0.835060 0.278681 H\n0.857754 0.164940 0.278681 H\n0.330472 0.048072 0.150294 H\n0.669528 0.951928 0.150294 H\n0.951928 0.330472 0.650294 H\n0.048072 0.669528 0.650294 H\n0.669528 0.951928 0.849706 H\n0.330472 0.048072 0.849706 H\n0.048072 0.669528 0.349706 H\n0.951928 0.330472 0.349706 H\n0.704210 0.243309 0.064848 H\n0.295790 0.756691 0.064848 H\n0.756691 0.704210 0.564848 H\n0.243309 0.295790 0.564848 H\n0.295790 0.756691 0.935152 H\n0.704210 0.243309 0.935152 H\n0.243309 0.295790 0.435152 H\n0.756691 0.704210 0.435152 H\n0.721878 0.333351 0.000000 N\n0.278122 0.666649 0.000000 N\n0.666649 0.721878 0.500000 N\n0.333351 0.278122 0.500000 N\n0.269572 0.178161 0.167048 N\n0.730428 0.821839 0.167048 N\n0.821839 0.269572 0.667048 N\n0.178161 0.730428 0.667048 N\n0.730428 0.821839 0.832952 N\n0.269572 0.178161 0.832952 N\n0.178161 0.730428 0.332952 N\n0.821839 0.269572 0.332952 N\n",
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{
"id": "mp-758926",
"created_at": "2022-09-04T14:47:13.412248Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n-2.884308 4.739473 -0.000133\n2.884940 0.000359 5.584645\n2.886394 4.741020 -0.000552\nLi Fe P O\n2 2 2 8\ndirect\n0.434203 0.250048 0.433949 Li\n0.184123 0.749969 0.183944 Li\n0.812356 0.249752 0.812293 Fe\n0.562054 0.750206 0.561590 Fe\n0.129710 0.250069 0.129606 P\n0.879555 0.749943 0.879625 P\n0.801771 0.090591 0.247636 O\n0.315900 0.102932 0.133704 O\n0.736730 0.603269 0.212963 O\n0.837871 0.590090 0.711889 O\n0.133651 0.396946 0.316029 O\n0.247785 0.409726 0.801958 O\n0.711312 0.909545 0.838186 O\n0.212980 0.896913 0.736628 O\n",
"nsites": 14,
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}