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{
"id": "mp-733590",
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"structure_string": "Tl6 Cu6 H6 C6 O24\n1.0\n5.576193 -9.658250 0.000000\n5.576193 9.658250 0.000000\n0.000000 0.000000 6.100824\nTl Cu H C O\n6 6 6 6 24\ndirect\n0.864795 0.717005 0.250000 Tl\n0.852210 0.135205 0.250000 Tl\n0.282995 0.147790 0.250000 Tl\n0.135205 0.282995 0.750000 Tl\n0.147790 0.864795 0.750000 Tl\n0.717005 0.852210 0.750000 Tl\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.804804 0.413340 0.250000 H\n0.608536 0.195196 0.250000 H\n0.586660 0.391464 0.250000 H\n0.195196 0.586660 0.750000 H\n0.391464 0.804804 0.750000 H\n0.413340 0.608536 0.750000 H\n0.193840 0.762689 0.250000 C\n0.568849 0.806160 0.250000 C\n0.237311 0.431151 0.250000 C\n0.806160 0.237311 0.750000 C\n0.431151 0.193840 0.750000 C\n0.762689 0.568849 0.750000 C\n0.893149 0.499491 0.250000 O\n0.606342 0.106851 0.250000 O\n0.500509 0.393658 0.250000 O\n0.106851 0.500509 0.750000 O\n0.393658 0.893149 0.750000 O\n0.499491 0.606342 0.750000 O\n0.146917 0.697605 0.436905 O\n0.550688 0.853083 0.436905 O\n0.302395 0.449312 0.436905 O\n0.853083 0.302395 0.936905 O\n0.449312 0.146917 0.936905 O\n0.697605 0.550688 0.936905 O\n0.853083 0.302395 0.563095 O\n0.449312 0.146917 0.563095 O\n0.697605 0.550688 0.563095 O\n0.146917 0.697605 0.063095 O\n0.550688 0.853083 0.063095 O\n0.302395 0.449312 0.063095 O\n0.283803 0.891637 0.250000 O\n0.607835 0.716197 0.250000 O\n0.108363 0.392165 0.250000 O\n0.716197 0.108363 0.750000 O\n0.392165 0.283803 0.750000 O\n0.891637 0.607835 0.750000 O\n",
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{
"id": "mp-1214745",
"created_at": "2022-09-04T14:43:56.109943Z",
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},
{
"id": "mp-1177898",
"created_at": "2022-09-04T14:43:56.061933Z",
"structure_string": "Li4 Mn2 Fe2 O8\n1.0\n4.155369 4.155958 0.000000\n-4.155369 4.155958 0.000000\n0.000000 4.095108 4.413823\nLi Mn Fe O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.777975 0.266156 0.984658 O\n0.222220 0.243540 0.028567 O\n0.733844 0.222025 0.515342 O\n0.756460 0.777780 0.471433 O\n0.243540 0.222220 0.528567 O\n0.266156 0.777975 0.484658 O\n0.777780 0.756460 0.971433 O\n0.222025 0.733844 0.015342 O\n",
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{
"id": "mp-1200333",
"created_at": "2022-09-04T14:43:56.062223Z",
"structure_string": "La24 Co4 Cl44\n1.0\n11.449818 0.000000 0.000000\n0.000000 11.449818 0.000000\n0.000000 0.000000 14.649559\nLa Co Cl\n24 4 44\ndirect\n0.768510 0.988387 0.241022 La\n0.231490 0.011613 0.241022 La\n0.488387 0.731490 0.741022 La\n0.511613 0.268510 0.741022 La\n0.731490 0.511613 0.258978 La\n0.268510 0.488387 0.258978 La\n0.011613 0.768510 0.758978 La\n0.988387 0.231490 0.758978 La\n0.435910 0.763303 0.101538 La\n0.564090 0.236697 0.101538 La\n0.263303 0.064090 0.601538 La\n0.736697 0.935910 0.601538 La\n0.064090 0.736697 0.398462 La\n0.935910 0.263303 0.398462 La\n0.236697 0.435910 0.898462 La\n0.763303 0.564090 0.898462 La\n0.391011 0.757796 0.373794 La\n0.608989 0.242204 0.373794 La\n0.257796 0.108989 0.873794 La\n0.742204 0.891011 0.873794 La\n0.108989 0.742204 0.126206 La\n0.891011 0.257796 0.126206 La\n0.242204 0.391011 0.626206 La\n0.757796 0.608989 0.626206 La\n0.750000 0.250000 0.250000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.750000 Co\n0.601729 0.752480 0.256557 Cl\n0.398271 0.247520 0.256557 Cl\n0.252480 0.898271 0.756557 Cl\n0.747520 0.101729 0.756557 Cl\n0.898271 0.747520 0.243443 Cl\n0.101729 0.252480 0.243443 Cl\n0.247520 0.601729 0.743443 Cl\n0.752480 0.398271 0.743443 Cl\n0.640244 0.987908 0.403423 Cl\n0.359756 0.012092 0.403423 Cl\n0.487908 0.859756 0.903423 Cl\n0.512092 0.140244 0.903423 Cl\n0.859756 0.512092 0.096577 Cl\n0.140244 0.487908 0.096577 Cl\n0.012092 0.640244 0.596577 Cl\n0.987908 0.359756 0.596577 Cl\n0.746580 0.050883 0.048609 Cl\n0.253420 0.949117 0.048609 Cl\n0.550883 0.753420 0.548609 Cl\n0.449117 0.246580 0.548609 Cl\n0.753420 0.449117 0.451391 Cl\n0.246580 0.550883 0.451391 Cl\n0.949117 0.746580 0.951391 Cl\n0.050883 0.253420 0.951391 Cl\n0.500000 0.000000 0.167355 Cl\n0.500000 0.000000 0.667355 Cl\n0.000000 0.500000 0.332645 Cl\n0.000000 0.500000 0.832645 Cl\n0.000000 0.000000 0.144292 Cl\n0.500000 0.500000 0.644292 Cl\n0.500000 0.500000 0.355708 Cl\n0.000000 0.000000 0.855708 Cl\n0.500000 0.500000 0.126907 Cl\n0.000000 0.000000 0.626907 Cl\n0.000000 0.000000 0.373093 Cl\n0.500000 0.500000 0.873093 Cl\n0.267067 0.680828 0.968065 Cl\n0.732933 0.319172 0.968065 Cl\n0.180828 0.232933 0.468065 Cl\n0.819172 0.767067 0.468065 Cl\n0.232933 0.819172 0.531935 Cl\n0.767067 0.180828 0.531935 Cl\n0.319172 0.267067 0.031935 Cl\n0.680828 0.732933 0.031935 Cl\n",
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"formula_full": "La24 Co4 Cl44",
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"energy": -399.40234298,
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{
"id": "mp-680389",
"created_at": "2022-09-04T14:43:56.082141Z",
"structure_string": "La16 Cu14 O38\n1.0\n3.769541 -0.004197 0.203366\n1.862903 6.900656 0.359454\n0.013648 -0.002849 34.246980\nLa Cu O\n16 14 38\ndirect\n0.462065 0.944779 0.182127 La\n0.342623 0.076322 0.289285 La\n0.531210 0.052839 0.818530 La\n0.661578 0.921453 0.711461 La\n0.406573 0.443402 0.682018 La\n0.705209 0.421460 0.210860 La\n0.755344 0.790910 0.605584 La\n0.587289 0.554917 0.318349 La\n0.838750 0.294037 0.105856 La\n0.560946 0.321052 0.575845 La\n0.459930 0.180331 0.924261 La\n0.239447 0.208880 0.394411 La\n0.296939 0.575619 0.789469 La\n0.539244 0.819300 0.075745 La\n0.432649 0.681923 0.423915 La\n0.157369 0.706203 0.894323 La\n0.765771 0.990992 0.468617 Cu\n0.027009 0.749474 0.249770 Cu\n0.772500 0.499207 0.968900 Cu\n0.229192 0.501982 0.031042 Cu\n0.139713 0.619733 0.142015 Cu\n0.233995 0.007394 0.531155 Cu\n0.776285 0.152170 0.023004 Cu\n0.857185 0.379162 0.858258 Cu\n0.975097 0.247142 0.749989 Cu\n0.951776 0.348187 0.477118 Cu\n0.042623 0.653488 0.523049 Cu\n0.903493 0.883576 0.358242 Cu\n0.093801 0.118561 0.641909 Cu\n0.220815 0.844686 0.977112 Cu\n0.673116 0.720655 0.835102 O\n0.642865 0.617501 0.142522 O\n0.082496 0.677488 0.196622 O\n0.670520 0.347898 0.430217 O\n0.404333 0.885630 0.357728 O\n0.790029 0.593440 0.730014 O\n0.819231 0.442021 0.913288 O\n0.444531 0.154348 0.069188 O\n0.760233 0.445450 0.028185 O\n0.225590 0.063543 0.471616 O\n0.216461 0.405320 0.270115 O\n0.760448 0.220385 0.334868 O\n0.240654 0.555350 0.971811 O\n0.179491 0.556168 0.086803 O\n0.770178 0.936403 0.528760 O\n0.525324 0.749634 0.250192 O\n0.325262 0.654551 0.569723 O\n0.077835 0.367280 0.529713 O\n0.594432 0.116651 0.642521 O\n0.977301 0.127774 0.969482 O\n0.171782 0.055812 0.586912 O\n0.918349 0.633937 0.469444 O\n0.825663 0.943458 0.412995 O\n0.473804 0.247095 0.750472 O\n0.024594 0.867294 0.030283 O\n0.890593 0.464932 0.628463 O\n0.321559 0.279774 0.165209 O\n0.099898 0.534676 0.371645 O\n0.552130 0.842509 0.930529 O\n0.916797 0.318908 0.803252 O\n0.355665 0.380971 0.857599 O\n0.230032 0.775670 0.665119 O\n0.117116 0.902063 0.769636 O\n0.992413 0.034351 0.870971 O\n0.884750 0.095065 0.229739 O\n0.005898 0.963927 0.128838 O\n0.039334 0.178500 0.696585 O\n0.960240 0.822064 0.303464 O\n",
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{
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"structure_string": "Lu2 Ti2 Cl2 O6\n1.0\n1.932645 4.922314 0.000000\n-1.932645 4.922314 0.000000\n0.000000 2.797876 9.262125\nLu Ti Cl O\n2 2 2 6\ndirect\n0.276262 0.276262 0.204584 Lu\n0.723738 0.723738 0.795416 Lu\n0.883323 0.883323 0.426571 Ti\n0.116677 0.116677 0.573429 Ti\n0.615598 0.615598 0.092621 Cl\n0.384402 0.384402 0.907379 Cl\n0.847250 0.847250 0.246160 O\n0.152750 0.152750 0.753840 O\n0.667947 0.667947 0.568005 O\n0.332053 0.332053 0.431995 O\n0.920748 0.920748 0.627654 O\n0.079252 0.079252 0.372346 O\n",
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{
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{
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{
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}