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{
"id": "mp-1187294",
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"structure_string": "Tb3 Ho1\n1.0\n-2.508306 2.508306 5.037753\n2.508306 -2.508306 5.037753\n2.508306 2.508306 -5.037753\nTb Ho\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Ho\n",
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{
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"structure_string": "Fe6 O5 F7\n1.0\n5.723779 0.000000 0.000000\n1.927661 5.395985 0.000000\n2.539627 1.771683 6.928341\nFe O F\n6 5 7\ndirect\n0.647013 0.670963 0.838349 Fe\n0.350422 0.316466 0.655933 Fe\n0.672245 0.627027 0.332554 Fe\n0.339723 0.367607 0.171155 Fe\n0.975112 0.015604 0.500317 Fe\n0.994346 0.017249 0.999502 Fe\n0.444163 0.435749 0.363765 O\n0.982164 0.355389 0.331562 O\n0.651771 0.007614 0.671956 O\n0.291656 0.714926 0.997338 O\n0.698221 0.309922 0.996322 O\n0.033339 0.635672 0.667079 F\n0.365944 0.956164 0.338724 F\n0.892942 0.895582 0.297522 F\n0.227271 0.234667 0.966585 F\n0.578739 0.574219 0.624274 F\n0.765915 0.774854 0.042510 F\n0.089011 0.090328 0.704553 F\n",
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"formula_full": "Fe6 O5 F7",
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"updated_at": "2021-11-28T01:37:50.212000Z",
"spacegroup": 1
},
{
"id": "mp-1215246",
"created_at": "2022-09-04T14:46:58.939058Z",
"structure_string": "Zr4 Ti4 Rh4\n1.0\n-2.522196 -4.655237 0.000000\n-2.770040 4.798394 0.000000\n0.000000 0.000000 -8.555935\nZr Ti Rh\n4 4 4\ndirect\n0.656936 0.328478 0.566173 Zr\n0.329043 0.664512 0.451448 Zr\n0.329043 0.664512 0.048552 Zr\n0.656936 0.328478 0.933827 Zr\n0.688826 0.844387 0.750000 Ti\n0.826230 0.652135 0.250000 Ti\n0.826141 0.174052 0.250000 Ti\n0.331149 0.165543 0.250000 Ti\n0.988410 0.994233 0.491726 Rh\n0.988410 0.994233 0.008274 Rh\n0.189440 0.350080 0.750000 Rh\n0.189436 0.839355 0.750000 Rh\n",
"nsites": 12,
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"elements": [
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"volume": 213.87854963835,
"volume_molar": 10.733389428889923,
"formula_full": "Zr4 Ti4 Rh4",
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"formula_anonymous": "ABC",
"energy": -101.5758833,
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"spacegroup": 38
},
{
"id": "mp-1023014",
"created_at": "2022-09-04T14:47:01.909389Z",
"structure_string": "K2 Mg12 Mn2\n1.0\n5.073366 0.000000 0.000000\n0.000000 6.577175 0.000000\n0.000000 0.000000 11.541861\nK Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.166099 K\n0.500000 0.000000 0.666099 K\n0.000000 0.773697 0.069823 Mg\n0.000000 0.226303 0.069823 Mg\n0.000000 0.000000 0.335657 Mg\n0.500000 0.275602 0.409171 Mg\n0.500000 0.724398 0.409171 Mg\n0.500000 0.000000 0.169243 Mg\n0.000000 0.273697 0.569823 Mg\n0.000000 0.726303 0.569823 Mg\n0.000000 0.500000 0.835657 Mg\n0.500000 0.775602 0.909171 Mg\n0.500000 0.224398 0.909171 Mg\n0.500000 0.500000 0.669243 Mg\n0.000000 0.500000 0.371011 Mn\n0.000000 0.000000 0.871011 Mn\n",
"nsites": 16,
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"elements": [
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"Mg",
"Mn"
],
"chemical_system": "K-Mg-Mn",
"density": 2.068411670457898,
"density_atomic": 0.041544023138148256,
"volume": 385.13361950513223,
"volume_molar": 14.495805425426173,
"formula_full": "K2 Mg12 Mn2",
"formula_reduced": "KMg6Mn",
"formula_anonymous": "ABC6",
"energy": -34.44696254,
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"updated_at": "2021-11-28T01:37:50.218000Z",
"spacegroup": 38
},
{
"id": "mp-1388402",
"created_at": "2022-09-04T14:46:55.086979Z",
"structure_string": "V2 F8\n1.0\n2.783869 5.913497 0.000000\n-2.783869 5.913497 0.000000\n0.000000 2.569725 4.944186\nV F\n2 8\ndirect\n0.996604 0.509064 0.495137 V\n0.509064 0.996604 0.995137 V\n0.719383 0.556374 0.788332 F\n0.948942 0.794478 0.543400 F\n0.284129 0.454989 0.218306 F\n0.454989 0.284129 0.718306 F\n0.042725 0.223004 0.455840 F\n0.223004 0.042725 0.955840 F\n0.556374 0.719383 0.288332 F\n0.794478 0.948942 0.043400 F\n",
"nsites": 10,
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"elements": [
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"F"
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"density_atomic": 0.061430213977707246,
"volume": 162.7863449023465,
"volume_molar": 9.803222828078393,
"formula_full": "V2 F8",
"formula_reduced": "VF4",
"formula_anonymous": "AB4",
"energy": -60.02925566,
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"spacegroup": 46
},
{
"id": "mp-760798",
"created_at": "2022-09-04T14:46:59.307546Z",
"structure_string": "Li8 Cu4 F20\n1.0\n7.346053 0.000000 0.000000\n0.000000 6.251081 0.000000\n0.000000 0.298745 7.878555\nLi Cu F\n8 4 20\ndirect\n0.353023 0.941138 0.827889 Li\n0.146977 0.441138 0.827889 Li\n0.128488 0.679055 0.506350 Li\n0.628488 0.820945 0.493650 Li\n0.371512 0.179055 0.506350 Li\n0.871512 0.320945 0.493650 Li\n0.853023 0.558862 0.172111 Li\n0.646977 0.058862 0.172111 Li\n0.892183 0.886860 0.840718 Cu\n0.607817 0.386860 0.840718 Cu\n0.392183 0.613140 0.159282 Cu\n0.107817 0.113140 0.159282 Cu\n0.436614 0.674523 0.935456 F\n0.063386 0.174523 0.935456 F\n0.815821 0.514519 0.902298 F\n0.684179 0.014519 0.902298 F\n0.103814 0.767609 0.775161 F\n0.396186 0.267609 0.775161 F\n0.840446 0.959242 0.624503 F\n0.399529 0.877293 0.604718 F\n0.659554 0.459242 0.624503 F\n0.100471 0.377293 0.604718 F\n0.899529 0.622707 0.395282 F\n0.340446 0.540758 0.375497 F\n0.600471 0.122707 0.395282 F\n0.159554 0.040758 0.375497 F\n0.603814 0.732391 0.224839 F\n0.896186 0.232391 0.224839 F\n0.315821 0.985481 0.097702 F\n0.184179 0.485481 0.097702 F\n0.936614 0.825477 0.064544 F\n0.563386 0.325477 0.064544 F\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Cu-F-Li",
"density": 3.16549050310127,
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"volume": 361.7893304703273,
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"formula_full": "Li8 Cu4 F20",
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"energy": -146.39198426000002,
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"spacegroup": 14
},
{
"id": "mp-1200933",
"created_at": "2022-09-04T14:46:56.100572Z",
"structure_string": "H32 C4 Br4 N20 O12\n1.0\n8.214022 0.000000 0.000000\n0.000000 12.953878 0.000000\n-3.841612 0.000000 7.113262\nH C Br N O\n32 4 4 20 12\ndirect\n0.468843 0.625049 0.393453 H\n0.531157 0.125049 0.106547 H\n0.531157 0.374951 0.606547 H\n0.468843 0.874951 0.893453 H\n0.260441 0.667404 0.374310 H\n0.739559 0.167404 0.125690 H\n0.739559 0.332596 0.625690 H\n0.260441 0.832596 0.874310 H\n0.013769 0.279231 0.236573 H\n0.986231 0.779231 0.263427 H\n0.986231 0.720769 0.763427 H\n0.013769 0.220769 0.736573 H\n0.255053 0.439849 0.839257 H\n0.744947 0.939849 0.660743 H\n0.744947 0.560151 0.160743 H\n0.255053 0.060151 0.339257 H\n0.316868 0.540834 0.408249 H\n0.683132 0.040834 0.091751 H\n0.683132 0.459166 0.591751 H\n0.316868 0.959166 0.908249 H\n0.990035 0.199871 0.077949 H\n0.009965 0.699871 0.422051 H\n0.009965 0.800129 0.922051 H\n0.990035 0.300129 0.577949 H\n0.101248 0.543570 0.802664 H\n0.898752 0.043570 0.697336 H\n0.898752 0.456430 0.197336 H\n0.101248 0.956430 0.302664 H\n0.187877 0.657497 0.063391 H\n0.812123 0.157497 0.436609 H\n0.812123 0.342503 0.936609 H\n0.187877 0.842503 0.563391 H\n0.292310 0.509772 0.077880 C\n0.707690 0.009772 0.422120 C\n0.707690 0.490228 0.922120 C\n0.292310 0.990228 0.577880 C\n0.181953 0.112419 0.970947 Br\n0.818047 0.612419 0.529053 Br\n0.818047 0.887581 0.029053 Br\n0.181953 0.387581 0.470947 Br\n0.424202 0.451386 0.212606 N\n0.575798 0.951386 0.287394 N\n0.575798 0.548614 0.787394 N\n0.424202 0.048614 0.712606 N\n0.490715 0.368763 0.161141 N\n0.509285 0.868763 0.338859 N\n0.509285 0.631237 0.838859 N\n0.490715 0.131237 0.661141 N\n0.233537 0.591071 0.145226 N\n0.766463 0.091071 0.354774 N\n0.766463 0.408929 0.854774 N\n0.233537 0.908929 0.645226 N\n0.328788 0.607770 0.342390 N\n0.671212 0.107770 0.157610 N\n0.671212 0.392230 0.657610 N\n0.328788 0.892230 0.842390 N\n0.209451 0.498108 0.892112 N\n0.790549 0.998108 0.607888 N\n0.790549 0.501892 0.107888 N\n0.209451 0.001892 0.392112 N\n0.442911 0.346121 0.992664 O\n0.557089 0.846121 0.507336 O\n0.557089 0.653879 0.007336 O\n0.442911 0.153879 0.492664 O\n0.608772 0.316501 0.294650 O\n0.391228 0.816501 0.205350 O\n0.391228 0.683499 0.705350 O\n0.608772 0.183499 0.794650 O\n0.919038 0.243772 0.121250 O\n0.080962 0.743772 0.378750 O\n0.080962 0.756228 0.878750 O\n0.919038 0.256228 0.621250 O\n",
"nsites": 72,
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"elements": [
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"Br",
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],
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"density": 1.9132022145396375,
"density_atomic": 0.09512792572057935,
"volume": 756.8755384353345,
"volume_molar": 6.330570875358854,
"formula_full": "H32 C4 Br4 N20 O12",
"formula_reduced": "H8CBrN5O3",
"formula_anonymous": "ABC3D5E8",
"energy": -418.04495352,
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"spacegroup": 14
},
{
"id": "mp-771339",
"created_at": "2022-09-04T14:46:39.748620Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n0.117560 5.075407 0.000369\n-8.453886 -0.097538 6.527200\n8.453323 0.098280 6.526563\nLi Co P C O\n12 4 4 4 28\ndirect\n0.042826 0.765460 0.758770 Li\n0.042780 0.265449 0.258751 Li\n0.957217 0.008748 0.015447 Li\n0.957160 0.508716 0.515435 Li\n0.420364 0.008140 0.198379 Li\n0.420318 0.508153 0.698341 Li\n0.579546 0.948206 0.757973 Li\n0.579495 0.448303 0.258090 Li\n0.440653 0.931087 0.463414 Li\n0.440634 0.431029 0.963355 Li\n0.559271 0.213314 0.681003 Li\n0.559220 0.713346 0.181038 Li\n0.047132 0.729939 0.009273 Co\n0.952906 0.259282 0.979967 Co\n0.047076 0.229941 0.509268 Co\n0.952892 0.759272 0.479971 Co\n0.954857 0.955086 0.294067 P\n0.954751 0.455110 0.794054 P\n0.045293 0.044064 0.705104 P\n0.045148 0.544059 0.205102 P\n0.538082 0.308229 0.431307 C\n0.538186 0.808251 0.931284 C\n0.461859 0.681334 0.558270 C\n0.461869 0.181313 0.058264 C\n0.376817 0.344593 0.356909 O\n0.376973 0.844526 0.856820 O\n0.623092 0.606889 0.594563 O\n0.623094 0.106877 0.094573 O\n0.789829 0.335023 0.423766 O\n0.789918 0.835083 0.923781 O\n0.210110 0.673810 0.585084 O\n0.210124 0.173820 0.085116 O\n0.072595 0.911131 0.153475 O\n0.072532 0.411160 0.653468 O\n0.927412 0.903528 0.661174 O\n0.927318 0.403512 0.161160 O\n0.032266 0.101825 0.335895 O\n0.032025 0.601859 0.835900 O\n0.968337 0.085935 0.851901 O\n0.968009 0.585921 0.351882 O\n0.452607 0.246684 0.515310 O\n0.452680 0.746738 0.015326 O\n0.547363 0.765363 0.496751 O\n0.547349 0.265309 0.996701 O\n0.653872 0.926710 0.297350 O\n0.653790 0.426681 0.797300 O\n0.346226 0.047222 0.676530 O\n0.346101 0.547252 0.176592 O\n0.095586 0.887154 0.385742 O\n0.095486 0.387198 0.885746 O\n0.904532 0.135797 0.637250 O\n0.904420 0.635771 0.137211 O\n",
"nsites": 52,
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"chemical_system": "C-Co-Li-O-P",
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"formula_full": "Li12 Co4 P4 C4 O28",
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},
{
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{
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"structure_string": "Li12 Mn4 B8 S2 O32\n1.0\n0.000000 6.632109 6.632109\n6.632109 0.000000 6.632109\n6.632109 6.632109 0.000000\nLi Mn B S O\n12 4 8 2 32\ndirect\n0.529993 0.970007 0.970007 Li\n0.529993 0.529993 0.970007 Li\n0.279993 0.279993 0.720007 Li\n0.970007 0.529993 0.529993 Li\n0.720007 0.279993 0.720007 Li\n0.279993 0.720007 0.279993 Li\n0.529993 0.970007 0.529993 Li\n0.970007 0.529993 0.970007 Li\n0.279993 0.720007 0.720007 Li\n0.720007 0.279993 0.279993 Li\n0.720007 0.720007 0.279993 Li\n0.970007 0.970007 0.529993 Li\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.274934 0.908355 0.908355 B\n0.341645 0.341645 0.975066 B\n0.341645 0.341645 0.341645 B\n0.908355 0.274934 0.908355 B\n0.341645 0.975066 0.341645 B\n0.908355 0.908355 0.908355 B\n0.975066 0.341645 0.341645 B\n0.908355 0.908355 0.274934 B\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.565209 0.565209 0.304372 O\n0.565209 0.565209 0.565209 O\n0.565209 0.304372 0.565209 O\n0.204963 0.497416 0.325581 O\n0.304372 0.565209 0.565209 O\n0.497416 0.204963 0.972040 O\n0.972040 0.325581 0.497416 O\n0.325581 0.497416 0.972040 O\n0.277960 0.045037 0.924419 O\n0.045037 0.277960 0.752584 O\n0.497416 0.325581 0.204963 O\n0.204963 0.325581 0.972040 O\n0.277960 0.752584 0.045037 O\n0.924419 0.045037 0.752584 O\n0.497416 0.972040 0.325581 O\n0.325581 0.972040 0.204963 O\n0.924419 0.277960 0.045037 O\n0.325581 0.204963 0.497416 O\n0.752584 0.277960 0.924419 O\n0.972040 0.497416 0.204963 O\n0.045037 0.924419 0.277960 O\n0.752584 0.924419 0.045037 O\n0.204963 0.972040 0.497416 O\n0.972040 0.204963 0.325581 O\n0.924419 0.752584 0.277960 O\n0.277960 0.924419 0.752584 O\n0.752584 0.045037 0.277960 O\n0.945628 0.684791 0.684791 O\n0.045037 0.752584 0.924419 O\n0.684791 0.945628 0.684791 O\n0.684791 0.684791 0.684791 O\n0.684791 0.684791 0.945628 O\n",
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"formula_full": "Li12 Mn4 B8 S2 O32",
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"updated_at": "2021-11-28T01:37:50.228000Z",
"spacegroup": 203
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{
"id": "mp-1097074",
"created_at": "2022-09-04T14:46:42.829371Z",
"structure_string": "Li1 Ca1 Tl2\n1.0\n-5.939552 6.510142 9.535240\n5.939552 -6.510142 9.535240\n5.939552 6.510142 -9.535240\nLi Ca Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Ca\n0.000000 0.228377 0.228377 Tl\n0.000000 0.771623 0.771623 Tl\n",
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{
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"structure_string": "Ba2 Re1 Ni1 O6\n1.0\n4.994401 -0.000031 2.883546\n1.664752 4.708798 2.883581\n-0.000020 0.000029 5.767126\nBa Re Ni O\n2 1 1 6\ndirect\n0.249999 0.250001 0.250000 Ba\n0.750000 0.750001 0.749999 Ba\n0.500001 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Ni\n0.260764 0.739235 0.739236 O\n0.260764 0.739236 0.260763 O\n0.739238 0.260763 0.739236 O\n0.260763 0.260762 0.739237 O\n0.739238 0.260763 0.260763 O\n0.739239 0.739237 0.260762 O\n",
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"formula_full": "Ba2 Re1 Ni1 O6",
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]
}