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{
"id": "mp-1189318",
"created_at": "2022-09-04T14:39:09.089862Z",
"structure_string": "Tm8 Se12\n1.0\n0.000000 5.706757 12.121148\n4.077368 0.000000 12.121148\n4.077368 5.706757 0.000000\nTm Se\n8 12\ndirect\n0.333555 0.333555 0.166445 Tm\n0.166445 0.166445 0.333555 Tm\n0.916445 0.916445 0.083555 Tm\n0.083555 0.083555 0.916445 Tm\n0.997680 0.997680 0.502320 Tm\n0.502320 0.502320 0.997680 Tm\n0.252320 0.252320 0.747680 Tm\n0.747680 0.747680 0.252320 Tm\n0.007773 0.492227 0.492227 Se\n0.492227 0.007773 0.007773 Se\n0.242227 0.757773 0.757773 Se\n0.757773 0.242227 0.242227 Se\n0.663709 0.173921 0.841978 Se\n0.841978 0.320392 0.663709 Se\n0.320392 0.841978 0.173921 Se\n0.173921 0.663709 0.320392 Se\n0.586291 0.076079 0.408022 Se\n0.408022 0.929608 0.586291 Se\n0.929608 0.408022 0.076079 Se\n0.076079 0.586291 0.929608 Se\n",
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{
"id": "mp-1075397",
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"structure_string": "Mg6 Si8\n1.0\n7.193743 0.221927 -6.360359\n2.477188 6.626099 -5.690230\n0.339029 -0.604603 5.712904\nMg Si\n6 8\ndirect\n0.378954 0.968925 0.926648 Mg\n0.617408 0.503060 0.367197 Mg\n0.732738 0.142875 0.718885 Mg\n0.968656 0.073767 0.407986 Mg\n0.062666 0.345287 0.430143 Mg\n0.130314 0.765037 0.741480 Mg\n0.097932 0.378993 0.016143 Si\n0.598622 0.095551 0.958185 Si\n0.838334 0.733851 0.881703 Si\n0.192447 0.640747 0.140193 Si\n0.423718 0.370945 0.344484 Si\n0.531809 0.605087 0.955198 Si\n0.812846 0.684469 0.217094 Si\n0.367324 0.945018 0.401881 Si\n",
"nsites": 14,
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"density": 2.2973456483751775,
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"volume": 267.8103628669794,
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"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
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"updated_at": "2021-11-28T01:34:41.934000Z",
"spacegroup": 1
},
{
"id": "mp-1102654",
"created_at": "2022-09-04T14:39:09.096738Z",
"structure_string": "Sn1 H5 C1 I3 N2\n1.0\n4.365651 -4.567398 0.000000\n4.365651 4.567398 0.000000\n0.000000 0.000000 6.554927\nSn H C I N\n1 5 1 3 2\ndirect\n0.617903 0.382097 0.500000 Sn\n0.264865 0.735135 0.192304 H\n0.264865 0.735135 0.807696 H\n0.092051 0.907949 0.305973 H\n0.092051 0.907949 0.694027 H\n0.967066 0.032934 0.000000 H\n0.086734 0.913266 0.000000 C\n0.630827 0.871311 0.500000 I\n0.128689 0.369173 0.500000 I\n0.621330 0.378670 0.000000 I\n0.153410 0.846590 0.176835 N\n0.153410 0.846590 0.823165 N\n",
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"elements": [
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],
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"volume": 261.40610542916045,
"volume_molar": 13.118536353481703,
"formula_full": "Sn1 H5 C1 I3 N2",
"formula_reduced": "SnH5CI3N2",
"formula_anonymous": "ABC2D3E5",
"energy": -57.44867947,
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"updated_at": "2021-11-28T01:34:42.022000Z",
"spacegroup": 38
},
{
"id": "mp-1103969",
"created_at": "2022-09-04T14:39:09.102926Z",
"structure_string": "Na1 Cr5 Se8\n1.0\n1.846497 9.459627 0.000000\n-1.846497 9.459627 0.000000\n0.000000 2.347470 8.692831\nNa Cr Se\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.342085 0.342085 0.978345 Cr\n0.657915 0.657915 0.021655 Cr\n0.295805 0.295805 0.335405 Cr\n0.704195 0.704195 0.664595 Cr\n0.574197 0.574197 0.841479 Se\n0.425803 0.425803 0.158521 Se\n0.084886 0.084886 0.177282 Se\n0.915114 0.915114 0.822718 Se\n0.169165 0.169165 0.509220 Se\n0.830835 0.830835 0.490780 Se\n0.239032 0.239032 0.842367 Se\n0.760968 0.760968 0.157633 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cr-Na-Se",
"density": 5.001385300448002,
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"volume": 303.6783637284656,
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"formula_full": "Na1 Cr5 Se8",
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"formula_anonymous": "AB5C8",
"energy": -89.63670911999999,
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"spacegroup": 12
},
{
"id": "mp-1100670",
"created_at": "2022-09-04T14:39:09.106071Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.871411 0.000000 0.000000\n1.435705 19.490701 0.192945\n0.000000 -0.290682 5.132434\nLi Mn Co O\n9 2 5 16\ndirect\n0.430585 0.138830 0.213536 Li\n0.315300 0.369399 0.541654 Li\n0.188432 0.623136 0.936266 Li\n0.064660 0.870679 0.309236 Li\n0.933745 0.132510 0.699111 Li\n0.813730 0.372540 0.052706 Li\n0.688400 0.623200 0.435314 Li\n0.564520 0.870961 0.810632 Li\n0.874694 0.250612 0.376675 Li\n0.999819 0.000361 0.003900 Mn\n0.375050 0.249900 0.873697 Mn\n0.750408 0.499184 0.747158 Co\n0.625155 0.749690 0.124014 Co\n0.499540 0.000920 0.503649 Co\n0.250630 0.498740 0.247858 Co\n0.125066 0.749868 0.624078 Co\n0.471943 0.056114 0.876796 O\n0.346196 0.307608 0.182840 O\n0.221040 0.557920 0.595048 O\n0.095591 0.808818 0.972567 O\n0.973397 0.053205 0.333394 O\n0.847907 0.304186 0.730501 O\n0.721171 0.557658 0.096522 O\n0.595100 0.809801 0.471878 O\n0.404951 0.190098 0.563086 O\n0.278669 0.442663 0.898838 O\n0.153537 0.692926 0.277512 O\n0.026575 0.946850 0.672176 O\n0.902791 0.194419 0.018870 O\n0.779418 0.441165 0.400875 O\n0.653595 0.692809 0.777670 O\n0.528385 0.943230 0.131942 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.177328783560756,
"density_atomic": 0.11134234454297703,
"volume": 287.40188767668997,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -208.46986164,
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"spacegroup": 8
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{
"id": "mp-1043434",
"created_at": "2022-09-04T14:39:09.107734Z",
"structure_string": "Ca4 Ta2 Nb4 O16\n1.0\n5.395887 0.000000 0.000000\n-0.228624 6.444777 0.000000\n-0.570562 -2.573219 9.613489\nCa Ta Nb O\n4 2 4 16\ndirect\n0.765336 0.451476 0.585566 Ca\n0.745921 0.869213 0.436998 Ca\n0.234664 0.548524 0.414434 Ca\n0.254079 0.130787 0.563002 Ca\n0.757132 0.647227 0.002573 Ta\n0.242868 0.352773 0.997427 Ta\n0.723871 0.241125 0.237709 Nb\n0.713282 0.998220 0.778527 Nb\n0.276129 0.758875 0.762291 Nb\n0.286718 0.001780 0.221473 Nb\n0.088730 0.225364 0.135405 O\n0.385202 0.097262 0.887687 O\n0.911270 0.774636 0.864595 O\n0.614798 0.902738 0.112313 O\n0.586424 0.446970 0.109868 O\n0.915585 0.328792 0.898147 O\n0.413576 0.553030 0.890132 O\n0.084415 0.671208 0.101853 O\n0.457358 0.262214 0.375902 O\n0.042634 0.895738 0.648190 O\n0.344869 0.855393 0.365114 O\n0.172347 0.474120 0.626530 O\n0.655131 0.144607 0.634886 O\n0.827653 0.525880 0.373470 O\n0.957366 0.104262 0.351810 O\n0.542642 0.737786 0.624098 O\n",
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],
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"formula_full": "Ca4 Ta2 Nb4 O16",
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{
"id": "mp-1245386",
"created_at": "2022-09-04T14:39:09.109781Z",
"structure_string": "Sr28 Ti4 N24\n1.0\n11.775133 0.000000 0.000000\n0.000000 6.688158 0.000000\n0.000000 0.000000 13.922291\nSr Ti N\n28 4 24\ndirect\n0.037051 0.733878 0.979821 Sr\n0.462949 0.766122 0.479821 Sr\n0.537051 0.766122 0.020179 Sr\n0.962949 0.733878 0.520179 Sr\n0.962949 0.266122 0.020179 Sr\n0.537051 0.233878 0.520179 Sr\n0.462949 0.233878 0.979821 Sr\n0.037051 0.266122 0.479821 Sr\n0.230966 0.840031 0.627170 Sr\n0.269034 0.659969 0.127170 Sr\n0.730966 0.659969 0.372830 Sr\n0.769034 0.840031 0.872830 Sr\n0.769034 0.159969 0.372830 Sr\n0.730966 0.340031 0.872830 Sr\n0.269034 0.340031 0.627170 Sr\n0.230966 0.159969 0.127170 Sr\n0.291800 0.610249 0.879309 Sr\n0.208200 0.889751 0.379309 Sr\n0.791800 0.889751 0.120691 Sr\n0.708200 0.610249 0.620691 Sr\n0.708200 0.389751 0.120691 Sr\n0.791800 0.110249 0.620691 Sr\n0.208200 0.110249 0.879309 Sr\n0.291800 0.389751 0.379309 Sr\n0.000000 0.447042 0.750000 Sr\n0.500000 0.052958 0.250000 Sr\n0.000000 0.552958 0.250000 Sr\n0.500000 0.947042 0.750000 Sr\n0.000000 0.941780 0.750000 Ti\n0.500000 0.558220 0.250000 Ti\n0.000000 0.058220 0.250000 Ti\n0.500000 0.441780 0.750000 Ti\n0.124335 0.766476 0.794663 N\n0.375665 0.733524 0.294663 N\n0.624335 0.733524 0.205337 N\n0.875665 0.766476 0.705337 N\n0.875665 0.233524 0.205337 N\n0.624335 0.266476 0.705337 N\n0.375665 0.266476 0.794663 N\n0.124335 0.233524 0.294663 N\n0.164173 0.591196 0.502691 N\n0.335827 0.908804 0.002691 N\n0.664173 0.908804 0.497309 N\n0.835827 0.591196 0.997309 N\n0.835827 0.408804 0.497309 N\n0.664173 0.091196 0.997309 N\n0.335827 0.091196 0.502691 N\n0.164173 0.408804 0.002691 N\n0.441598 0.613821 0.648482 N\n0.058402 0.886179 0.148482 N\n0.941598 0.886179 0.351518 N\n0.558402 0.613821 0.851518 N\n0.558402 0.386179 0.351518 N\n0.941598 0.113821 0.851518 N\n0.058402 0.113821 0.648482 N\n0.441598 0.386179 0.148482 N\n",
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"formula_full": "Sr28 Ti4 N24",
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{
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"created_at": "2022-09-04T14:39:09.113265Z",
"structure_string": "Sb4 Xe4 O8 F28\n1.0\n9.227145 0.000000 0.000000\n-0.400486 9.226153 0.000000\n-0.431169 -0.434728 9.224194\nSb Xe O F\n4 4 8 28\ndirect\n0.828249 0.828294 0.828236 Sb\n0.236960 0.772457 0.450832 Sb\n0.770312 0.450174 0.237177 Sb\n0.450386 0.237181 0.770555 Sb\n0.693400 0.926485 0.359563 Xe\n0.925457 0.359826 0.692933 Xe\n0.360203 0.692624 0.926174 Xe\n0.292963 0.310979 0.301047 Xe\n0.654715 0.101516 0.449372 O\n0.101188 0.449707 0.654982 O\n0.450033 0.654892 0.102102 O\n0.626745 0.932676 0.168718 O\n0.932692 0.169393 0.626870 O\n0.169405 0.626552 0.932954 O\n0.117516 0.249397 0.370071 O\n0.257077 0.365376 0.113810 O\n0.281491 0.569363 0.400053 F\n0.569828 0.399787 0.281222 F\n0.399932 0.281542 0.570156 F\n0.044342 0.710024 0.486714 F\n0.710564 0.487463 0.044030 F\n0.487157 0.044010 0.710366 F\n0.624767 0.770938 0.853412 F\n0.770822 0.853413 0.624941 F\n0.853644 0.624895 0.770985 F\n0.193958 0.800251 0.252043 F\n0.801557 0.251882 0.194335 F\n0.251770 0.194676 0.801437 F\n0.789004 0.024014 0.876014 F\n0.024192 0.875721 0.789093 F\n0.876304 0.788965 0.023974 F\n0.210757 0.968548 0.506603 F\n0.967402 0.505976 0.212075 F\n0.506720 0.211395 0.966932 F\n0.301509 0.729469 0.646497 F\n0.730111 0.647328 0.301470 F\n0.647466 0.301557 0.730321 F\n0.443334 0.816967 0.420147 F\n0.818625 0.420067 0.443730 F\n0.419854 0.444148 0.818134 F\n0.368210 0.111640 0.251809 F\n0.908953 0.965584 0.334101 F\n0.965687 0.334263 0.907943 F\n0.333981 0.907722 0.965307 F\n",
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{
"id": "mp-1347745",
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"structure_string": "Li5 Fe3 Co2 O10\n1.0\n5.067870 0.000000 0.000000\n-1.028731 5.083299 0.000000\n-1.508612 -2.779454 7.259843\nLi Fe Co O\n5 3 2 10\ndirect\n0.800321 0.499570 0.413115 Li\n0.605791 0.513305 0.772445 Li\n0.000000 0.000000 0.500000 Li\n0.394209 0.486695 0.227555 Li\n0.199679 0.500430 0.586885 Li\n0.000000 0.500000 0.000000 Fe\n0.798913 0.000958 0.892561 Fe\n0.201087 0.999042 0.107439 Fe\n0.416535 0.008937 0.682678 Co\n0.583465 0.991063 0.317322 Co\n0.184646 0.248551 0.863720 O\n0.392679 0.765905 0.948773 O\n0.589146 0.768033 0.545819 O\n0.992274 0.238864 0.234959 O\n0.779271 0.233666 0.663826 O\n0.220729 0.766334 0.336174 O\n0.007726 0.761136 0.765041 O\n0.410854 0.231967 0.454181 O\n0.607321 0.234095 0.051227 O\n0.815354 0.751449 0.136280 O\n",
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{
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{
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{
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