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{
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{
"id": "mp-1018738",
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"structure_string": "La1 Al2 B1 Ru2\n1.0\n4.229346 0.000000 0.000000\n0.000000 4.229346 0.000000\n0.000000 0.000000 5.679918\nLa Al B Ru\n1 2 1 2\ndirect\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.745770 Al\n0.500000 0.500000 0.254230 Al\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n",
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{
"id": "mp-23129",
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"structure_string": "Ba2 Cu3 Br2 O4\n1.0\n-2.804384 2.804384 7.475895\n2.804384 -2.804384 7.475895\n2.804384 2.804384 -7.475895\nBa Cu Br O\n2 3 2 4\ndirect\n0.631396 0.631396 0.000000 Ba\n0.368604 0.368604 0.000000 Ba\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Br\n0.750000 0.250000 0.500000 Br\n0.240982 0.759018 0.000000 O\n0.759018 0.759018 0.518036 O\n0.240982 0.240982 0.481964 O\n0.759018 0.240982 0.000000 O\n",
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"formula_full": "Ba2 Cu3 Br2 O4",
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{
"id": "mp-705961",
"created_at": "2022-09-04T14:41:30.299246Z",
"structure_string": "Li15 Mn36 O72\n1.0\n5.054307 -0.000905 2.918782\n1.586196 4.919217 3.087987\n-0.842151 1.258654 53.994442\nLi Mn O\n15 36 72\ndirect\n0.109077 0.136388 0.016172 Li\n0.132131 0.116778 0.124179 Li\n0.115368 0.135049 0.348223 Li\n0.115474 0.136966 0.459005 Li\n0.868142 0.883192 0.209091 Li\n0.129587 0.119337 0.569214 Li\n0.891374 0.863090 0.317055 Li\n0.133752 0.113724 0.679666 Li\n0.885385 0.866830 0.429164 Li\n0.137519 0.110081 0.790567 Li\n0.877088 0.871916 0.541848 Li\n0.863454 0.885723 0.654023 Li\n0.861926 0.883707 0.765864 Li\n0.865106 0.886272 0.876028 Li\n0.891024 0.863548 0.983803 Li\n0.996091 0.508284 0.055643 Mn\n0.494831 0.508278 0.055620 Mn\n0.000063 0.499763 0.166667 Mn\n0.508187 0.486648 0.110716 Mn\n0.499955 0.000112 0.166654 Mn\n0.495332 0.000992 0.056472 Mn\n0.500145 0.499886 0.166656 Mn\n0.004770 0.492736 0.277395 Mn\n0.492448 0.514550 0.222342 Mn\n0.505740 0.492690 0.277387 Mn\n0.000978 0.500565 0.388647 Mn\n0.502293 0.500594 0.332641 Mn\n0.505501 0.000658 0.276480 Mn\n0.000169 0.503957 0.500067 Mn\n0.500536 0.500544 0.388617 Mn\n0.498156 -0.000996 0.500536 Mn\n0.501173 0.498107 0.444189 Mn\n0.500573 0.000924 0.388668 Mn\n0.495811 0.504117 0.500032 Mn\n-0.000927 0.501363 0.611203 Mn\n0.508327 0.483897 0.555791 Mn\n0.498699 0.501513 0.611204 Mn\n-0.001362 0.501027 0.722362 Mn\n0.498961 -0.000628 0.722410 Mn\n0.498821 0.498494 0.666914 Mn\n0.498936 -0.002073 0.611621 Mn\n0.498620 0.500913 0.722354 Mn\n0.498478 0.500715 0.778054 Mn\n0.497304 0.496583 0.834304 Mn\n0.003546 0.491922 0.944406 Mn\n0.488613 0.518062 0.889512 Mn\n0.499730 0.002508 0.833103 Mn\n0.504832 0.000180 0.943379 Mn\n0.505037 0.492011 0.944416 Mn\n-0.001844 0.496815 0.834254 Mn\n0.500242 0.501123 -0.000168 Mn\n0.245565 0.277687 0.031026 O\n0.250251 0.283456 0.079528 O\n0.246987 0.724420 0.031305 O\n0.697457 0.277913 0.030995 O\n0.275431 0.249429 0.139455 O\n0.303173 0.721712 0.081091 O\n0.746744 0.726050 0.031198 O\n0.277878 0.255006 0.187713 O\n0.731101 0.299071 0.081964 O\n0.281105 0.699592 0.137431 O\n0.720362 0.248612 0.139100 O\n0.744515 0.721758 0.081097 O\n0.279979 0.751672 0.194157 O\n0.255544 0.279042 0.252066 O\n0.722273 0.745535 0.145522 O\n0.718826 0.300955 0.195847 O\n0.269019 0.702130 0.251167 O\n0.252365 0.276751 0.301989 O\n0.724553 0.750813 0.193812 O\n0.697235 0.279082 0.252079 O\n0.250896 0.275279 0.363642 O\n0.302718 0.722936 0.302116 O\n0.753886 0.275113 0.301837 O\n0.751386 0.715457 0.253527 O\n0.248715 0.282195 0.413324 O\n0.249532 0.721245 0.364385 O\n0.754533 0.722904 0.302128 O\n0.700696 0.276002 0.363593 O\n0.246826 0.274171 0.475386 O\n0.300441 0.725208 0.413838 O\n0.751374 0.278935 0.413111 O\n0.752436 0.719456 0.363979 O\n0.248845 0.284863 0.524271 O\n0.248133 0.723754 0.475503 O\n0.699205 0.274092 0.475286 O\n0.749029 0.725301 0.413865 O\n0.281539 0.244963 0.583663 O\n0.297807 0.724690 0.525855 O\n0.738812 0.288430 0.526091 O\n0.749690 0.719952 0.475621 O\n0.276555 0.702086 0.582919 O\n0.273114 0.250921 0.633546 O\n0.747151 0.724734 0.525864 O\n0.722334 0.243843 0.583756 O\n0.279208 0.249439 0.694398 O\n0.277351 0.750917 0.639155 O\n0.726590 0.749865 0.588677 O\n0.724707 0.300884 0.638694 O\n0.273580 0.699057 0.694700 O\n0.274487 0.249665 0.744578 O\n0.720370 0.249334 0.694247 O\n0.718612 0.750353 0.639163 O\n0.280448 0.251425 0.805173 O\n0.277725 0.752063 0.750224 O\n0.276298 0.698179 0.805624 O\n0.724936 0.300562 0.749958 O\n0.723775 0.750668 0.700038 O\n0.278435 0.248981 0.854916 O\n0.722582 0.251114 0.805083 O\n0.719119 0.752354 0.750056 O\n0.277289 0.757853 0.860895 O\n0.255010 0.280034 0.918894 O\n0.725628 0.744208 0.811706 O\n0.715857 0.301665 0.863042 O\n0.266777 0.702450 0.918332 O\n0.253544 0.272819 0.968887 O\n0.695710 0.280358 0.918870 O\n0.718126 0.758153 0.860796 O\n0.302527 0.722022 0.969140 O\n0.749208 0.716695 0.920599 O\n0.752699 0.274922 0.968836 O\n0.753212 0.722310 0.969112 O\n",
"nsites": 123,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.0049205046519525,
"density_atomic": 0.0917341824218134,
"volume": 1340.830612458284,
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"formula_full": "Li15 Mn36 O72",
"formula_reduced": "Li5Mn12O24",
"formula_anonymous": "A5B12C24",
"energy": -961.98707968,
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"updated_at": "2021-11-28T01:35:10.920000Z",
"spacegroup": 8
},
{
"id": "mp-1220199",
"created_at": "2022-09-04T14:41:30.346620Z",
"structure_string": "Nd1 In7 Cu5\n1.0\n-2.816512 4.725795 4.736374\n2.816512 -4.725795 4.736374\n2.816512 4.725795 -4.736374\nNd In Cu\n1 7 5\ndirect\n0.999809 0.000000 0.999809 Nd\n0.655376 0.000000 0.655376 In\n0.336668 0.000000 0.336668 In\n0.329136 0.341621 0.987515 In\n0.645894 0.658379 0.987515 In\n0.772494 0.500000 0.272494 In\n0.811740 0.299092 0.512648 In\n0.213556 0.700908 0.512648 In\n0.494396 0.487057 0.496723 Cu\n0.494396 0.997673 0.007339 Cu\n0.009666 0.002327 0.496723 Cu\n0.009666 0.512943 0.007339 Cu\n0.227202 0.500000 0.727202 Cu\n",
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],
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"density": 8.334637719756763,
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"volume": 252.16944589390297,
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"formula_full": "Nd1 In7 Cu5",
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"formula_anonymous": "AB5C7",
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"spacegroup": 44
},
{
"id": "mp-1211687",
"created_at": "2022-09-04T14:41:30.350102Z",
"structure_string": "La10 Ge6 O2\n1.0\n4.526126 -7.839481 0.000000\n4.526126 7.839481 0.000000\n0.000000 0.000000 6.628776\nLa Ge O\n10 6 2\ndirect\n0.228823 0.000000 0.750000 La\n0.771177 0.000000 0.250000 La\n0.000000 0.228823 0.750000 La\n0.000000 0.771177 0.250000 La\n0.771177 0.771177 0.750000 La\n0.228823 0.228823 0.250000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.604923 0.000000 0.750000 Ge\n0.395077 0.000000 0.250000 Ge\n0.000000 0.604923 0.750000 Ge\n0.000000 0.395077 0.250000 Ge\n0.395077 0.395077 0.750000 Ge\n0.604923 0.604923 0.250000 Ge\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"volume": 470.4108075227806,
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},
{
"id": "mp-753590",
"created_at": "2022-09-04T14:41:30.380678Z",
"structure_string": "Li3 Fe3 Co1 O8\n1.0\n5.157118 -2.956753 0.000000\n5.157118 2.956753 0.000000\n3.461911 0.000000 4.832539\nLi Fe Co O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Co\n0.772468 0.239599 0.772468 O\n0.239599 0.772468 0.772468 O\n0.772468 0.772468 0.239599 O\n0.257219 0.257219 0.257219 O\n0.742781 0.742781 0.742781 O\n0.227532 0.227532 0.760401 O\n0.760401 0.227532 0.227532 O\n0.227532 0.760401 0.227532 O\n",
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"formula_full": "Li3 Fe3 Co1 O8",
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{
"id": "mp-759723",
"created_at": "2022-09-04T14:41:30.534449Z",
"structure_string": "Li2 Zr7 Fe1 P12 O48\n1.0\n9.002423 0.000000 0.000000\n-0.013880 9.051307 0.000000\n-0.014124 -0.022353 12.577722\nLi Zr Fe P O\n2 7 1 12 48\ndirect\n0.285048 0.772511 0.323287 Li\n0.215832 0.280751 0.186047 Li\n0.751868 0.536319 0.618490 Zr\n0.748956 0.036148 0.881436 Zr\n0.749537 0.964956 0.377298 Zr\n0.751532 0.467965 0.122783 Zr\n0.250328 0.534739 0.878931 Zr\n0.252560 0.959006 0.113844 Zr\n0.249941 0.034271 0.621469 Zr\n0.248577 0.460162 0.387650 Fe\n0.967156 0.252833 0.495633 P\n0.898250 0.109913 0.144086 P\n0.890141 0.395283 0.857783 P\n0.610348 0.895313 0.642414 P\n0.594785 0.608083 0.356958 P\n0.539430 0.750045 0.998532 P\n0.461191 0.250993 0.003349 P\n0.388455 0.107109 0.354856 P\n0.388762 0.395485 0.640588 P\n0.104243 0.891621 0.855203 P\n0.116042 0.599140 0.151648 P\n0.039385 0.746271 0.494846 P\n0.944543 0.644797 0.565196 O\n0.938688 0.842531 0.423289 O\n0.935292 0.908194 0.846456 O\n0.945112 0.590577 0.158918 O\n0.866585 0.348625 0.566343 O\n0.837906 0.439801 0.969574 O\n0.846472 0.064432 0.032455 O\n0.870192 0.152632 0.424900 O\n0.845839 0.233983 0.834433 O\n0.850709 0.270042 0.168584 O\n0.819627 0.497838 0.773647 O\n0.831431 0.001828 0.225702 O\n0.677521 0.000913 0.725876 O\n0.662146 0.502304 0.273845 O\n0.638081 0.770452 0.333226 O\n0.654888 0.734268 0.665436 O\n0.653227 0.564051 0.467288 O\n0.639856 0.843260 0.927149 O\n0.665274 0.939397 0.531123 O\n0.636560 0.654886 0.071950 O\n0.558995 0.096079 0.346783 O\n0.559550 0.410802 0.646182 O\n0.554898 0.144148 0.936728 O\n0.561789 0.349609 0.072889 O\n0.439177 0.652465 0.928275 O\n0.441624 0.851086 0.069341 O\n0.422514 0.597969 0.351482 O\n0.439600 0.908835 0.648293 O\n0.364818 0.346439 0.929255 O\n0.335099 0.434012 0.528513 O\n0.337255 0.067477 0.467399 O\n0.353755 0.166233 0.079702 O\n0.332874 0.262717 0.323027 O\n0.346444 0.234450 0.666633 O\n0.319069 0.501522 0.722859 O\n0.319575 0.989081 0.277141 O\n0.178681 0.997865 0.776032 O\n0.183551 0.486397 0.231074 O\n0.148745 0.730622 0.832601 O\n0.168952 0.758579 0.182908 O\n0.156929 0.931648 0.969441 O\n0.169438 0.561133 0.038910 O\n0.146875 0.659272 0.421534 O\n0.136132 0.846284 0.566546 O\n0.060599 0.410382 0.850669 O\n0.071267 0.104723 0.152799 O\n0.065305 0.156832 0.569035 O\n0.064119 0.350684 0.424164 O\n",
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"formula_full": "Li2 Zr7 Fe1 P12 O48",
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"updated_at": "2021-11-28T01:35:30.228000Z",
"spacegroup": 1
},
{
"id": "mp-1247425",
"created_at": "2022-09-04T14:41:30.753928Z",
"structure_string": "Fe4 Sn4 N8\n1.0\n5.719749 0.000000 0.000000\n0.000000 7.478482 0.000000\n0.000000 0.000000 5.040967\nFe Sn N\n4 4 8\ndirect\n0.514598 0.876388 0.990722 Fe\n0.485402 0.123612 0.490722 Fe\n0.985402 0.376388 0.490722 Fe\n0.014598 0.623612 0.990722 Fe\n0.590190 0.375355 0.007104 Sn\n0.409810 0.624645 0.507104 Sn\n0.909810 0.875355 0.507104 Sn\n0.090190 0.124645 0.007104 Sn\n0.727897 0.256452 0.392565 N\n0.272103 0.743548 0.892565 N\n0.772103 0.756452 0.892565 N\n0.227897 0.243548 0.392565 N\n0.528422 0.896636 0.350611 N\n0.471578 0.103364 0.850611 N\n0.971578 0.396636 0.850611 N\n0.028422 0.603364 0.350611 N\n",
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