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{
"id": "mp-758579",
"created_at": "2022-09-04T14:48:23.446164Z",
"structure_string": "Li8 Mn1 Co7 P12 O48\n1.0\n8.663532 0.000000 0.000000\n-0.020714 8.757174 0.000000\n-0.040518 -0.008929 12.099469\nLi Mn Co P O\n8 1 7 12 48\ndirect\n0.217025 0.275315 0.816678 Li\n0.217449 0.224960 0.183654 Li\n0.283262 0.774505 0.682267 Li\n0.282039 0.723686 0.317811 Li\n0.716291 0.275356 0.682763 Li\n0.714897 0.218898 0.317931 Li\n0.782902 0.774989 0.816514 Li\n0.784661 0.724327 0.181669 Li\n0.752203 0.538039 0.387246 Mn\n0.248449 0.040960 0.389705 Co\n0.249648 0.459190 0.611077 Co\n0.251225 0.958131 0.888350 Co\n0.250437 0.541233 0.112391 Co\n0.748086 0.458190 0.888291 Co\n0.749130 0.040912 0.111321 Co\n0.749931 0.961661 0.611364 Co\n0.034731 0.749536 0.499564 P\n0.105413 0.606033 0.853820 P\n0.106214 0.893573 0.147216 P\n0.396627 0.396305 0.353485 P\n0.394165 0.106430 0.646307 P\n0.462217 0.250530 0.000283 P\n0.537776 0.750020 0.999591 P\n0.607629 0.606724 0.644779 P\n0.604681 0.890130 0.354958 P\n0.894172 0.392629 0.149442 P\n0.894843 0.106924 0.853798 P\n0.961260 0.252842 0.500248 P\n0.057703 0.362666 0.571105 O\n0.055198 0.147146 0.425891 O\n0.073607 0.103232 0.844929 O\n0.072659 0.396136 0.157854 O\n0.143844 0.835691 0.418931 O\n0.145330 0.662372 0.578833 O\n0.155233 0.563863 0.972192 O\n0.156058 0.937447 0.029859 O\n0.161338 0.767378 0.820528 O\n0.162023 0.732619 0.180225 O\n0.174068 0.485006 0.774268 O\n0.174212 0.015121 0.228202 O\n0.325562 0.984326 0.725030 O\n0.328499 0.516955 0.273239 O\n0.346148 0.233386 0.320217 O\n0.337230 0.267190 0.678700 O\n0.347304 0.437243 0.471039 O\n0.342862 0.063649 0.527256 O\n0.353982 0.163354 0.919520 O\n0.352484 0.337063 0.079626 O\n0.427140 0.890659 0.344949 O\n0.428239 0.602478 0.652864 O\n0.441144 0.859915 0.928735 O\n0.441720 0.641385 0.070988 O\n0.559658 0.359942 0.929083 O\n0.558970 0.141562 0.071615 O\n0.577691 0.398567 0.343702 O\n0.572313 0.104321 0.655109 O\n0.646023 0.663274 0.919363 O\n0.647960 0.836639 0.079783 O\n0.656213 0.934020 0.472437 O\n0.655566 0.563687 0.525679 O\n0.663326 0.767394 0.678238 O\n0.663105 0.726643 0.323022 O\n0.675365 0.484017 0.723715 O\n0.675329 0.008350 0.274270 O\n0.825842 0.985881 0.773248 O\n0.824434 0.515512 0.230405 O\n0.838357 0.268300 0.821285 O\n0.836171 0.232169 0.182279 O\n0.841663 0.442013 0.034060 O\n0.845560 0.064533 0.971782 O\n0.851064 0.341689 0.418559 O\n0.850705 0.166023 0.578747 O\n0.927156 0.896742 0.155635 O\n0.926131 0.602100 0.845499 O\n0.940185 0.857829 0.570621 O\n0.940263 0.640485 0.424361 O\n",
"nsites": 76,
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"elements": [
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"P",
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],
"chemical_system": "Co-Li-Mn-O-P",
"density": 3.0076403449212683,
"density_atomic": 0.08279198938441117,
"volume": 917.9632059223109,
"volume_molar": 7.273820577059239,
"formula_full": "Li8 Mn1 Co7 P12 O48",
"formula_reduced": "Li8MnCo7(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -542.03018159,
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"updated_at": "2021-11-28T01:38:58.195000Z",
"spacegroup": 1
},
{
"id": "mp-1192271",
"created_at": "2022-09-04T14:48:19.897458Z",
"structure_string": "Cs4 U2 Pd6 S12\n1.0\n0.000000 7.912054 8.504902\n4.929094 0.000000 8.504902\n4.929094 7.912054 0.000000\nCs U Pd S\n4 2 6 12\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.298737 0.701263 0.298737 Cs\n0.701263 0.298737 0.701263 Cs\n0.833019 0.833019 0.166981 U\n0.166981 0.166981 0.833019 U\n0.502682 0.178167 0.497318 Pd\n0.821833 0.497318 0.178167 Pd\n0.497318 0.821833 0.502682 Pd\n0.178167 0.502682 0.821833 Pd\n0.825901 0.174099 0.174099 Pd\n0.174099 0.825901 0.825901 Pd\n0.812583 0.983263 0.390637 S\n0.813518 0.390637 0.983263 S\n0.390637 0.813518 0.812583 S\n0.983263 0.812583 0.813518 S\n0.187417 0.016737 0.609363 S\n0.186482 0.609363 0.016737 S\n0.609363 0.186482 0.187417 S\n0.016737 0.187417 0.186482 S\n0.805087 0.603786 0.396214 S\n0.194913 0.396214 0.603786 S\n0.396214 0.194913 0.805087 S\n0.603786 0.805087 0.194913 S\n",
"nsites": 24,
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"elements": [
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"formula_full": "Cs4 U2 Pd6 S12",
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"updated_at": "2021-11-28T01:39:30.350000Z",
"spacegroup": 69
},
{
"id": "mp-1021365",
"created_at": "2022-09-04T14:48:19.898888Z",
"structure_string": "Na2 Mg12 Ti2\n1.0\n5.156804 0.000000 0.000000\n0.000000 6.398559 0.000000\n0.000000 0.000000 11.107815\nNa Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.166252 Na\n0.500000 0.000000 0.666252 Na\n0.000000 0.750170 0.082306 Mg\n0.000000 0.249830 0.082306 Mg\n0.000000 0.000000 0.335172 Mg\n0.500000 0.260363 0.412959 Mg\n0.500000 0.739637 0.412959 Mg\n0.500000 0.000000 0.167112 Mg\n0.000000 0.250170 0.582306 Mg\n0.000000 0.749830 0.582306 Mg\n0.000000 0.500000 0.835172 Mg\n0.500000 0.760363 0.912959 Mg\n0.500000 0.239637 0.912959 Mg\n0.500000 0.500000 0.667112 Mg\n0.000000 0.500000 0.340933 Ti\n0.000000 0.000000 0.840933 Ti\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
"chemical_system": "Mg-Na-Ti",
"density": 1.963450901610798,
"density_atomic": 0.043654451993444095,
"volume": 366.5147372002937,
"volume_molar": 13.795020862716108,
"formula_full": "Na2 Mg12 Ti2",
"formula_reduced": "NaMg6Ti",
"formula_anonymous": "ABC6",
"energy": -34.63368153,
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"updated_at": "2021-11-28T01:40:09.354000Z",
"spacegroup": 38
},
{
"id": "mp-1173891",
"created_at": "2022-09-04T14:48:15.204172Z",
"structure_string": "Li4 Co2 O6\n1.0\n1.448616 -2.509076 0.000000\n1.448616 2.509076 0.000000\n0.000000 0.000000 14.829276\nLi Co O\n4 2 6\ndirect\n0.333333 0.666667 0.337925 Li\n0.666667 0.333333 0.662075 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.835767 Co\n0.666667 0.333333 0.164233 Co\n0.333333 0.666667 0.587885 O\n0.666667 0.333333 0.909325 O\n0.000000 0.000000 0.232845 O\n0.333333 0.666667 0.090675 O\n0.666667 0.333333 0.412115 O\n0.000000 0.000000 0.767155 O\n",
"nsites": 12,
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"elements": [
"Li",
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],
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"density": 3.722006642737222,
"density_atomic": 0.11131769579009614,
"volume": 107.79957233958154,
"volume_molar": 5.409868320806355,
"formula_full": "Li4 Co2 O6",
"formula_reduced": "Li2CoO3",
"formula_anonymous": "AB2C3",
"energy": -70.58582339,
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},
{
"id": "mp-887906",
"created_at": "2022-09-04T14:48:19.901067Z",
"structure_string": "Li5 Cu2 Ni3 O10\n1.0\n5.033986 0.000000 0.000000\n-0.998116 5.032392 0.000000\n-1.709843 -2.609682 6.995956\nLi Cu Ni O\n5 2 3 10\ndirect\n0.395889 0.091880 0.404337 Li\n0.816144 0.718959 0.784313 Li\n0.500000 0.500000 0.500000 Li\n0.183856 0.281041 0.215687 Li\n0.604111 0.908120 0.595663 Li\n0.705644 0.305681 0.696154 Cu\n0.294356 0.694319 0.303846 Cu\n0.000000 0.500000 0.000000 Ni\n0.903105 0.101768 0.897547 Ni\n0.096895 0.898232 0.102453 Ni\n0.318729 0.394106 0.863104 O\n0.467148 0.837556 0.932191 O\n0.072757 0.238017 0.529999 O\n0.741931 0.001846 0.239555 O\n0.105914 0.571155 0.661841 O\n0.894086 0.428845 0.338159 O\n0.258069 0.998154 0.760445 O\n0.927243 0.761983 0.470001 O\n0.532852 0.162444 0.067809 O\n0.681271 0.605894 0.136896 O\n",
"nsites": 20,
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"Ni",
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],
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"formula_full": "Li5 Cu2 Ni3 O10",
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{
"id": "mp-1184305",
"created_at": "2022-09-04T14:48:15.212107Z",
"structure_string": "Gd2 Ga1 Ag1\n1.0\n0.000000 3.659476 3.659476\n3.659476 0.000000 3.659476\n3.659476 3.659476 0.000000\nGd Ga Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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{
"id": "mp-1047237",
"created_at": "2022-09-04T14:48:23.448750Z",
"structure_string": "Mg4 W8 O16\n1.0\n3.176005 0.000000 0.000000\n0.000000 9.654374 0.000000\n0.000000 0.000000 11.084509\nMg W O\n4 8 16\ndirect\n0.250000 0.747218 0.345090 Mg\n0.750000 0.252782 0.654910 Mg\n0.250000 0.247218 0.154910 Mg\n0.750000 0.752782 0.845090 Mg\n0.750000 0.895324 0.099278 W\n0.250000 0.604676 0.599278 W\n0.750000 0.395324 0.400722 W\n0.250000 0.104676 0.900722 W\n0.250000 0.048530 0.376697 W\n0.750000 0.951470 0.623303 W\n0.250000 0.548530 0.123303 W\n0.750000 0.451470 0.876697 W\n0.750000 0.398595 0.070753 O\n0.250000 0.601405 0.929247 O\n0.750000 0.898595 0.429247 O\n0.250000 0.101405 0.570753 O\n0.750000 0.580836 0.722405 O\n0.250000 0.419164 0.277595 O\n0.750000 0.080836 0.777595 O\n0.250000 0.919164 0.222405 O\n0.750000 0.116217 0.044421 O\n0.250000 0.883783 0.955579 O\n0.750000 0.616217 0.455579 O\n0.250000 0.383783 0.544421 O\n0.250000 0.312214 0.812403 O\n0.750000 0.687786 0.187597 O\n0.750000 0.187786 0.312403 O\n0.250000 0.812214 0.687597 O\n",
"nsites": 28,
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],
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"volume": 339.8769847537319,
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"formula_full": "Mg4 W8 O16",
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"formula_anonymous": "AB2C4",
"energy": -239.36507083,
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{
"id": "mp-893207",
"created_at": "2022-09-04T14:48:21.240400Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n10.473469 0.000000 0.000000\n-1.303077 8.714502 0.000000\n-1.364788 -2.959494 8.252478\nLi Mn B O\n10 12 12 36\ndirect\n0.913725 0.189246 0.207457 Li\n0.187880 0.205872 0.906305 Li\n0.522748 0.227316 0.505804 Li\n0.152571 0.438756 0.455431 Li\n0.437201 0.452581 0.152526 Li\n0.405865 0.690030 0.703858 Li\n0.683570 0.704926 0.399460 Li\n0.028822 0.733800 0.013612 Li\n0.938661 0.953300 0.659893 Li\n0.278859 0.981236 0.258890 Li\n0.805527 0.189631 0.820104 Mn\n0.167453 0.151924 0.523637 Mn\n0.537658 0.155744 0.146496 Mn\n0.425279 0.410459 0.769336 Mn\n0.767444 0.414304 0.418099 Mn\n0.060173 0.436490 0.068873 Mn\n0.665402 0.659941 0.015433 Mn\n0.022411 0.660018 0.655023 Mn\n0.307738 0.685007 0.323111 Mn\n0.908849 0.905401 0.271760 Mn\n0.277561 0.909152 0.899311 Mn\n0.564262 0.926279 0.591016 Mn\n0.791693 0.124004 0.464047 B\n0.471668 0.133429 0.797418 B\n0.006085 0.005079 0.002867 B\n0.253725 0.250945 0.246262 B\n0.044914 0.362817 0.707192 B\n0.702515 0.366946 0.041247 B\n0.487156 0.499002 0.489835 B\n0.952054 0.622798 0.290206 B\n0.292893 0.624801 0.957674 B\n0.752783 0.749178 0.744162 B\n0.540994 0.881779 0.219119 B\n0.206545 0.877546 0.542213 B\n0.984375 0.073050 0.873629 O\n0.915597 0.058114 0.479039 O\n0.918178 0.019020 0.105337 O\n0.604781 0.073734 0.814960 O\n0.707468 0.127106 0.574285 O\n0.388847 0.124169 0.909444 O\n0.747382 0.191719 0.336520 O\n0.423255 0.199733 0.673340 O\n0.369257 0.172017 0.275170 O\n0.956715 0.343818 0.812609 O\n0.825597 0.295578 0.043375 O\n0.175402 0.302767 0.722296 O\n0.152006 0.259324 0.339725 O\n0.668592 0.451849 0.940105 O\n0.613490 0.346189 0.147548 O\n0.589488 0.412395 0.518419 O\n0.238270 0.321940 0.122753 O\n0.004769 0.440941 0.593613 O\n0.413922 0.553688 0.974133 O\n0.381552 0.511131 0.578263 O\n0.863582 0.611488 0.395755 O\n0.484768 0.572315 0.368774 O\n0.882246 0.689719 0.794819 O\n0.074655 0.552276 0.298723 O\n0.634138 0.743909 0.815372 O\n0.263186 0.700187 0.838581 O\n0.919946 0.704205 0.178243 O\n0.199162 0.621855 0.058877 O\n0.741557 0.818540 0.616363 O\n0.658302 0.809484 0.219969 O\n0.329928 0.807625 0.556079 O\n0.453994 0.874183 0.324550 O\n0.120453 0.871719 0.649499 O\n0.170774 0.952534 0.423277 O\n0.501907 0.964404 0.107014 O\n0.122532 0.926597 0.030989 O\n",
"nsites": 70,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1622404620440587,
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"volume": 753.212468719268,
"volume_molar": 6.479930726877898,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -538.49740816,
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"updated_at": "2021-11-28T01:39:05.092000Z",
"spacegroup": 1
},
{
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{
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{
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{
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}