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{
"id": "mp-1235504",
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"structure_string": "Li1 Er1 Tl1 O2\n1.0\n3.372343 -0.000752 -0.015690\n-1.716966 0.991290 9.429790\n1.686823 -2.920159 -0.015690\nLi Er Tl O\n1 1 1 2\ndirect\n0.097464 0.302556 0.097464 Li\n0.514213 0.545496 0.514213 Er\n0.985240 0.948531 0.985240 Tl\n0.214859 0.643011 0.214859 O\n0.795367 0.393739 0.795367 O\n",
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{
"id": "mp-16804",
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"structure_string": "Li6 Ca6 P6 O24\n1.0\n3.833512 -6.639838 0.000000\n3.833512 6.639838 0.000000\n0.000000 0.000000 10.052353\nLi Ca P O\n6 6 6 24\ndirect\n0.039945 0.237630 0.256310 Li\n0.762370 0.802315 0.256310 Li\n0.197685 0.960055 0.256310 Li\n0.237630 0.039945 0.756310 Li\n0.802315 0.762370 0.756310 Li\n0.960055 0.197685 0.756310 Li\n0.019481 0.541667 0.485354 Ca\n0.980519 0.522186 0.985354 Ca\n0.477814 0.458333 0.985354 Ca\n0.541667 0.019481 0.985354 Ca\n0.522186 0.980519 0.485354 Ca\n0.458333 0.477814 0.485354 Ca\n0.000000 0.000000 0.999648 P\n0.333333 0.666667 0.757204 P\n0.666667 0.333333 0.257204 P\n0.666667 0.333333 0.685884 P\n0.333333 0.666667 0.185884 P\n0.000000 0.000000 0.499648 P\n0.767444 0.550752 0.628124 O\n0.523084 0.666106 0.807627 O\n0.333894 0.856979 0.807627 O\n0.143021 0.476916 0.807627 O\n0.666106 0.523084 0.307627 O\n0.856979 0.333894 0.307627 O\n0.476916 0.143021 0.307627 O\n0.783308 0.232556 0.628124 O\n0.666667 0.333333 0.840216 O\n0.449248 0.216692 0.628124 O\n0.232556 0.783308 0.128124 O\n0.550752 0.767444 0.128124 O\n0.000000 0.000000 0.154818 O\n0.000000 0.000000 0.654818 O\n0.333333 0.666667 0.340216 O\n0.221061 0.125062 0.945656 O\n0.666667 0.333333 0.101219 O\n0.333333 0.666667 0.601219 O\n0.778939 0.904001 0.445656 O\n0.874938 0.095999 0.945656 O\n0.904001 0.778939 0.945656 O\n0.125062 0.221061 0.445656 O\n0.095999 0.874938 0.445656 O\n0.216692 0.449248 0.128124 O\n",
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"formula_full": "Li6 Ca6 P6 O24",
"formula_reduced": "LiCaPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 159
},
{
"id": "mp-1188270",
"created_at": "2022-09-04T14:46:41.381203Z",
"structure_string": "Gd2 S3 O12\n1.0\n6.516542 -0.070405 -0.059983\n-1.896390 6.374034 -2.451337\n-0.005496 -0.109515 6.981306\nGd S O\n2 3 12\ndirect\n0.694789 0.338116 0.404207 Gd\n0.380764 0.204509 0.850965 Gd\n0.196210 0.242584 0.365527 S\n0.904975 0.380360 0.921292 S\n0.422309 0.809315 0.089082 S\n0.062698 0.395702 0.425663 O\n0.364547 0.312231 0.560997 O\n0.363019 0.318447 0.227694 O\n0.030064 0.221170 0.865606 O\n0.739008 0.312633 0.724878 O\n0.738607 0.314075 0.064081 O\n0.486071 0.613010 0.001169 O\n0.353093 0.882885 0.931008 O\n0.601310 0.981878 0.245760 O\n0.278047 0.932994 0.560076 O\n0.776188 0.771485 0.641246 O\n0.861799 0.770706 0.481450 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 3.4836251914058787,
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"volume": 287.2830978866937,
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"formula_full": "Gd2 S3 O12",
"formula_reduced": "Gd2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -128.60017069,
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"updated_at": "2021-11-28T01:37:47.374000Z",
"spacegroup": 1
},
{
"id": "mp-1204100",
"created_at": "2022-09-04T14:46:55.478986Z",
"structure_string": "Na4 Ca4 Al12 Si18 H32 O76\n1.0\n0.000000 -0.000000 6.644353\n9.366842 -0.000000 3.322177\n0.000000 28.610926 3.322177\nNa Ca Al Si H O\n4 4 12 18 32 76\ndirect\n0.174293 0.436811 0.977185 Na\n0.588289 0.563189 0.022815 Na\n0.361104 0.063189 0.477185 Na\n0.901478 0.936811 0.522815 Na\n0.232974 0.956588 0.846121 Ca\n0.035683 0.043412 0.153879 Ca\n0.939562 0.543412 0.346121 Ca\n0.829094 0.456588 0.653879 Ca\n0.361027 0.075975 0.939082 Al\n0.376084 0.924025 0.060918 Al\n0.187003 0.424025 0.439082 Al\n0.050109 0.575975 0.560918 Al\n0.554248 0.408865 0.774482 Al\n0.737596 0.591135 0.225518 Al\n0.713113 0.091135 0.274482 Al\n0.078730 0.908865 0.725518 Al\n0.409716 0.578130 0.895440 Al\n0.883287 0.421870 0.104560 Al\n0.737846 0.921870 0.395440 Al\n0.055157 0.078130 0.604560 Al\n0.756313 0.000000 0.000000 Si\n0.506313 0.500000 0.500000 Si\n0.856946 0.508350 0.837262 Si\n0.202558 0.491650 0.162738 Si\n0.115295 0.991650 0.337262 Si\n0.444208 0.008350 0.662738 Si\n0.238201 0.810843 0.971296 Si\n0.020340 0.189157 0.028704 Si\n0.799044 0.689157 0.471296 Si\n0.959497 0.310843 0.528704 Si\n0.162075 0.684022 0.805945 Si\n0.652042 0.315978 0.194055 Si\n0.596096 0.815978 0.305945 Si\n0.718020 0.184022 0.694055 Si\n0.320350 0.306752 0.860664 Si\n0.487766 0.693248 0.139336 Si\n0.377102 0.193248 0.360664 Si\n0.931014 0.806752 0.639336 Si\n0.791163 0.061716 0.908927 H\n0.761807 0.938284 0.091073 H\n0.602879 0.438284 0.408927 H\n0.450091 0.561716 0.591073 H\n0.803884 0.154346 0.863563 H\n0.821792 0.845654 0.136437 H\n0.708229 0.345654 0.363563 H\n0.417446 0.654346 0.636437 H\n0.705269 0.792311 0.806814 H\n0.304395 0.207689 0.193186 H\n0.247581 0.707689 0.306814 H\n0.262084 0.292311 0.693186 H\n0.614435 0.934325 0.778109 H\n0.326868 0.065675 0.221891 H\n0.298760 0.565675 0.278109 H\n0.142544 0.434325 0.721891 H\n0.785584 0.609309 0.933795 H\n0.328688 0.390690 0.066205 H\n0.144893 0.890691 0.433795 H\n0.469378 0.109310 0.566205 H\n0.867094 0.703085 0.966263 H\n0.536442 0.296915 0.033737 H\n0.320179 0.796915 0.466263 H\n0.583357 0.203085 0.533737 H\n0.055293 0.243460 0.803772 H\n0.102525 0.756540 0.196228 H\n0.048754 0.256540 0.303772 H\n0.609065 0.743460 0.696228 H\n0.002473 0.143728 0.769034 H\n0.915235 0.856272 0.230966 H\n0.896201 0.356272 0.269034 H\n0.521507 0.643728 0.730966 H\n0.683113 0.565274 0.883172 O\n0.131559 0.434726 0.116828 O\n0.998387 0.934726 0.383172 O\n0.316285 0.065274 0.616828 O\n0.760151 0.450021 0.796751 O\n0.006923 0.549979 0.203249 O\n0.960172 0.049979 0.296751 O\n0.306902 0.950021 0.703249 O\n0.621203 0.043274 0.955085 O\n0.619562 0.956726 0.044915 O\n0.414477 0.456726 0.455085 O\n0.326288 0.543274 0.544915 O\n0.347650 0.148076 0.882628 O\n0.378354 0.851924 0.117372 O\n0.245725 0.351924 0.382628 O\n0.980278 0.648076 0.617372 O\n0.100309 0.843891 0.783482 O\n0.727682 0.156109 0.216518 O\n0.694200 0.656109 0.283482 O\n0.633791 0.343891 0.716518 O\n0.317362 0.646857 0.952595 O\n0.916815 0.353143 0.047405 O\n0.714220 0.853143 0.452595 O\n0.019957 0.146857 0.547405 O\n0.257612 0.699033 0.855022 O\n0.811667 0.300967 0.144978 O\n0.706645 0.800967 0.355022 O\n0.862634 0.199033 0.644978 O\n0.473409 0.289977 0.811880 O\n0.575266 0.710023 0.188120 O\n0.513386 0.210023 0.311880 O\n0.035289 0.789977 0.688120 O\n0.177844 0.188753 0.981068 O\n0.347665 0.811247 0.018932 O\n0.116597 0.311247 0.481068 O\n0.908912 0.688753 0.518932 O\n0.301605 0.916973 0.931329 O\n0.149907 0.083027 0.068671 O\n0.968578 0.583027 0.431329 O\n0.982935 0.416973 0.568671 O\n0.335155 0.568092 0.770331 O\n0.673577 0.431908 0.229669 O\n0.653247 0.931908 0.270331 O\n0.855486 0.068092 0.729669 O\n0.365806 0.412133 0.897513 O\n0.675452 0.587867 0.102487 O\n0.527939 0.087867 0.397513 O\n0.013319 0.912133 0.602487 O\n0.064701 0.375827 0.851338 O\n0.291866 0.624173 0.148662 O\n0.190528 0.124173 0.351338 O\n0.666040 0.875827 0.648662 O\n0.938202 0.643427 0.817763 O\n0.399391 0.356573 0.182237 O\n0.331628 0.856573 0.317763 O\n0.505964 0.143427 0.682237 O\n0.972561 0.863238 0.983550 O\n0.819349 0.136762 0.016450 O\n0.585799 0.636762 0.483550 O\n0.706111 0.363238 0.516450 O\n0.890786 0.078876 0.882490 O\n0.852153 0.921124 0.117510 O\n0.719662 0.421124 0.382490 O\n0.523277 0.578876 0.617510 O\n0.572674 0.872331 0.801414 O\n0.246419 0.127669 0.198586 O\n0.195005 0.627669 0.301414 O\n0.124088 0.372331 0.698586 O\n0.839291 0.612277 0.964496 O\n0.416065 0.387723 0.035504 O\n0.201568 0.887723 0.464496 O\n0.553788 0.112277 0.535504 O\n0.097700 0.144663 0.792697 O\n0.035060 0.855337 0.207303 O\n0.992363 0.355337 0.292697 O\n0.640398 0.644663 0.707303 O\n",
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"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
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{
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"structure_string": "Ag8 Mo12 O48\n1.0\n7.754192 0.000000 0.000000\n0.000000 9.278232 0.000000\n0.000000 0.000000 13.872029\nAg Mo O\n8 12 48\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.750000 0.946091 0.803270 Ag\n0.750000 0.553909 0.303270 Ag\n0.250000 0.053909 0.196730 Ag\n0.250000 0.446091 0.696730 Ag\n0.001606 0.620852 0.899479 Mo\n0.498394 0.879148 0.399479 Mo\n0.501606 0.379148 0.100521 Mo\n0.998394 0.120852 0.600521 Mo\n0.998394 0.379148 0.100521 Mo\n0.501606 0.120852 0.600521 Mo\n0.498394 0.620852 0.899479 Mo\n0.001606 0.879148 0.399479 Mo\n0.750000 0.333914 0.902986 Mo\n0.750000 0.166086 0.402986 Mo\n0.250000 0.666086 0.097014 Mo\n0.250000 0.833914 0.597014 Mo\n0.014777 0.609685 0.060018 O\n0.485223 0.890315 0.560018 O\n0.514777 0.390315 0.939982 O\n0.985223 0.109685 0.439982 O\n0.985223 0.390315 0.939982 O\n0.514777 0.109685 0.439982 O\n0.485223 0.609685 0.060018 O\n0.014777 0.890315 0.560018 O\n0.035827 0.572140 0.779425 O\n0.464173 0.927860 0.279425 O\n0.535827 0.427860 0.220575 O\n0.964173 0.072140 0.720575 O\n0.964173 0.427860 0.220575 O\n0.535827 0.072140 0.720575 O\n0.464173 0.572140 0.779425 O\n0.035827 0.927860 0.279425 O\n0.958901 0.810025 0.896937 O\n0.541099 0.689975 0.396937 O\n0.458901 0.189975 0.103063 O\n0.041099 0.310025 0.603063 O\n0.041099 0.189975 0.103063 O\n0.458901 0.310025 0.603063 O\n0.541099 0.810025 0.896937 O\n0.958901 0.689975 0.396937 O\n0.750000 0.575573 0.908965 O\n0.750000 0.924427 0.408965 O\n0.250000 0.424427 0.091035 O\n0.250000 0.075573 0.591035 O\n0.750000 0.344996 0.779339 O\n0.750000 0.155004 0.279339 O\n0.250000 0.655004 0.220661 O\n0.250000 0.844996 0.720661 O\n0.250000 0.626580 0.930705 O\n0.250000 0.873420 0.430705 O\n0.750000 0.373420 0.069295 O\n0.750000 0.126580 0.569295 O\n0.750000 0.143654 0.929428 O\n0.750000 0.356346 0.429428 O\n0.250000 0.856346 0.070572 O\n0.250000 0.643654 0.570572 O\n0.250000 0.211572 0.851945 O\n0.250000 0.288428 0.351945 O\n0.750000 0.788428 0.148055 O\n0.750000 0.711572 0.648055 O\n0.250000 0.098912 0.899839 O\n0.250000 0.401088 0.399839 O\n0.750000 0.901088 0.100161 O\n0.750000 0.598912 0.600161 O\n",
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{
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"structure_string": "Ba2 Co2 S4\n1.0\n4.377107 0.000000 0.000000\n0.000000 4.377107 0.000000\n0.000000 0.000000 8.993032\nBa Co S\n2 2 4\ndirect\n0.500000 0.000000 0.200593 Ba\n0.000000 0.500000 0.799407 Ba\n0.500000 0.000000 0.587371 Co\n0.000000 0.500000 0.412629 Co\n0.000000 0.500000 0.160242 S\n0.500000 0.000000 0.839758 S\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.500000 S\n",
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{
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"structure_string": "K2 Fe4 S6\n1.0\n4.413859 -5.637612 0.000000\n4.413859 5.637612 0.000000\n0.000000 0.000000 5.157325\nK Fe S\n2 4 6\ndirect\n0.673754 0.326246 0.750000 K\n0.326246 0.673754 0.250000 K\n0.856083 0.856083 0.000000 Fe\n0.143917 0.143917 0.500000 Fe\n0.143917 0.143917 0.000000 Fe\n0.856083 0.856083 0.500000 Fe\n0.384568 0.172828 0.250000 S\n0.615432 0.827172 0.750000 S\n0.172828 0.384568 0.750000 S\n0.892173 0.107827 0.250000 S\n0.107827 0.892173 0.750000 S\n0.827172 0.615432 0.250000 S\n",
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