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{
"id": "mp-1195195",
"created_at": "2022-09-04T14:41:06.881276Z",
"structure_string": "Ce4 Tl4 P8 Se24\n1.0\n7.865236 0.000000 0.000000\n0.000000 12.008142 0.000000\n0.000000 4.214022 11.774867\nCe Tl P Se\n4 4 8 24\ndirect\n0.895837 0.405376 0.349245 Ce\n0.395837 0.094624 0.650755 Ce\n0.104163 0.594624 0.650755 Ce\n0.604163 0.905376 0.349245 Ce\n0.089756 0.124778 0.128205 Tl\n0.589756 0.375222 0.871795 Tl\n0.910244 0.875222 0.871795 Tl\n0.410244 0.624778 0.128205 Tl\n0.902616 0.253879 0.677763 P\n0.402616 0.246121 0.322237 P\n0.097384 0.746121 0.322237 P\n0.597384 0.753879 0.677763 P\n0.618153 0.232195 0.208067 P\n0.118153 0.267805 0.791933 P\n0.381847 0.767805 0.791933 P\n0.881847 0.732195 0.208067 P\n0.714888 0.415008 0.127555 Se\n0.214888 0.084992 0.872445 Se\n0.285112 0.584992 0.872445 Se\n0.785112 0.915008 0.127555 Se\n0.814029 0.131735 0.329669 Se\n0.314029 0.368265 0.670331 Se\n0.185971 0.868265 0.670331 Se\n0.685971 0.631735 0.329669 Se\n0.208017 0.361960 0.211107 Se\n0.708017 0.138040 0.788893 Se\n0.791983 0.638040 0.788893 Se\n0.291983 0.861960 0.211107 Se\n0.526871 0.315203 0.447590 Se\n0.026871 0.184797 0.552410 Se\n0.473129 0.684797 0.552410 Se\n0.973129 0.815203 0.447590 Se\n0.807839 0.435985 0.589982 Se\n0.307839 0.064015 0.410018 Se\n0.192161 0.564015 0.410018 Se\n0.692161 0.935985 0.589982 Se\n0.519015 0.127923 0.108839 Se\n0.019015 0.372077 0.891161 Se\n0.480985 0.872077 0.891161 Se\n0.980985 0.627923 0.108839 Se\n",
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"formula_full": "Ce4 Tl4 P8 Se24",
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"spacegroup": 14
},
{
"id": "mp-21460",
"created_at": "2022-09-04T14:41:06.894880Z",
"structure_string": "Ce2 In4 Pd2\n1.0\n2.336771 -5.319352 0.000000\n2.336771 5.319352 0.000000\n0.000000 0.000000 7.537820\nCe In Pd\n2 4 2\ndirect\n0.079530 0.920470 0.250000 Ce\n0.920470 0.079530 0.750000 Ce\n0.363438 0.636562 0.049883 In\n0.636562 0.363438 0.549883 In\n0.636562 0.363438 0.950117 In\n0.363438 0.636562 0.450117 In\n0.795315 0.204685 0.250000 Pd\n0.204685 0.795315 0.750000 Pd\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ce-In-Pd",
"density": 8.4390256127484,
"density_atomic": 0.04269129653551974,
"volume": 187.39182571660456,
"volume_molar": 14.106249396734757,
"formula_full": "Ce2 In4 Pd2",
"formula_reduced": "CeIn2Pd",
"formula_anonymous": "ABC2",
"energy": -37.7423538,
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"updated_at": "2021-11-28T01:35:22.292000Z",
"spacegroup": 63
},
{
"id": "mp-1194841",
"created_at": "2022-09-04T14:41:06.895255Z",
"structure_string": "Sr6 Cu6 H18 Cl6 O18\n1.0\n6.611316 0.000000 0.000000\n0.000000 6.635635 0.000000\n0.000000 0.000000 16.108543\nSr Cu H Cl O\n6 6 18 6 18\ndirect\n0.913282 0.667195 0.000000 Sr\n0.413282 0.332805 0.500000 Sr\n0.558786 0.932634 0.169823 Sr\n0.558786 0.932634 0.830177 Sr\n0.058786 0.067366 0.330177 Sr\n0.058786 0.067366 0.669823 Sr\n0.409836 0.527409 0.000000 Cu\n0.909836 0.472591 0.500000 Cu\n0.080765 0.206896 0.101101 Cu\n0.080765 0.206896 0.898899 Cu\n0.580765 0.793104 0.398899 Cu\n0.580765 0.793104 0.601101 Cu\n0.231735 0.542046 0.137733 H\n0.231735 0.542046 0.862267 H\n0.731735 0.457954 0.362267 H\n0.731735 0.457954 0.637733 H\n0.802730 0.179658 0.000000 H\n0.302730 0.820342 0.500000 H\n0.312633 0.293646 0.211161 H\n0.312633 0.293646 0.788839 H\n0.812633 0.706354 0.288839 H\n0.812633 0.706354 0.711161 H\n0.617209 0.501045 0.127276 H\n0.617209 0.501045 0.872724 H\n0.117209 0.498955 0.372724 H\n0.117209 0.498955 0.627276 H\n0.005341 0.877597 0.160173 H\n0.005341 0.877597 0.839827 H\n0.505341 0.122403 0.339827 H\n0.505341 0.122403 0.660173 H\n0.476604 0.075544 0.000000 Cl\n0.976604 0.924456 0.500000 Cl\n0.734852 0.316490 0.239108 Cl\n0.734852 0.316490 0.760892 Cl\n0.234852 0.683510 0.260892 Cl\n0.234852 0.683510 0.739108 Cl\n0.191973 0.485589 0.083819 O\n0.191973 0.485589 0.916181 O\n0.691973 0.514411 0.416181 O\n0.691973 0.514411 0.583819 O\n0.923906 0.265333 0.000000 O\n0.423906 0.734667 0.500000 O\n0.251145 0.162334 0.199928 O\n0.251145 0.162334 0.800072 O\n0.751145 0.837666 0.300072 O\n0.751145 0.837666 0.699928 O\n0.599658 0.611817 0.087532 O\n0.599658 0.611817 0.912468 O\n0.099658 0.388183 0.412468 O\n0.099658 0.388183 0.587532 O\n0.937489 0.946710 0.114133 O\n0.937489 0.946710 0.885867 O\n0.437489 0.053290 0.385867 O\n0.437489 0.053290 0.614133 O\n",
"nsites": 54,
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"elements": [
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"Cu",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-O-Sr",
"density": 3.35038788924603,
"density_atomic": 0.07641297251185972,
"volume": 706.6862893158475,
"volume_molar": 7.8810450137446635,
"formula_full": "Sr6 Cu6 H18 Cl6 O18",
"formula_reduced": "SrCuH3ClO3",
"formula_anonymous": "ABCD3E3",
"energy": -288.05992787,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:16.439000Z",
"spacegroup": 31
},
{
"id": "mp-1520782",
"created_at": "2022-09-04T14:41:06.911838Z",
"structure_string": "Sr1 Sm1 Eu1 Sb1 O6\n1.0\n0.000000 -4.248335 -4.248335\n4.248335 0.000000 -4.248335\n4.248335 -4.248335 -0.000000\nSr Sm Eu Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Sb\n0.765568 0.234432 0.234432 O\n0.234432 0.765568 0.765568 O\n0.765568 0.234432 0.765568 O\n0.234432 0.765568 0.234432 O\n0.765568 0.765568 0.234432 O\n0.234432 0.234432 0.765568 O\n",
"nsites": 10,
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"elements": [
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"Sm",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-O-Sb-Sm-Sr",
"density": 6.580400968592666,
"density_atomic": 0.06520993059046859,
"volume": 153.35087630750598,
"volume_molar": 9.235005627931502,
"formula_full": "Sr1 Sm1 Eu1 Sb1 O6",
"formula_reduced": "SrSmEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -80.05718414,
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"updated_at": "2021-11-28T01:35:12.186000Z",
"spacegroup": 216
},
{
"id": "mp-1175339",
"created_at": "2022-09-04T14:41:06.955017Z",
"structure_string": "Li7 Mn5 O12\n1.0\n3.009413 0.000000 0.000000\n0.318030 5.090075 0.000000\n0.788951 0.566642 14.570044\nLi Mn O\n7 5 12\ndirect\n0.008841 0.345260 0.656257 Li\n0.502618 0.170552 0.341466 Li\n0.000000 0.000000 0.000000 Li\n0.497382 0.829448 0.658534 Li\n0.991159 0.654740 0.343743 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.996645 0.665786 0.832419 Mn\n0.000000 0.000000 0.500000 Mn\n0.003355 0.334214 0.167581 Mn\n0.495929 0.165646 0.832723 Mn\n0.504071 0.834354 0.167277 Mn\n0.471454 0.490042 0.756494 O\n0.992937 0.308519 0.421063 O\n0.470630 0.158205 0.088858 O\n0.975306 0.994363 0.758539 O\n0.530813 0.856110 0.427834 O\n0.974549 0.658186 0.089302 O\n0.469187 0.143890 0.572166 O\n0.024694 0.005637 0.241461 O\n0.529370 0.841795 0.911142 O\n0.007063 0.691481 0.578937 O\n0.528546 0.509958 0.243506 O\n0.025451 0.341814 0.910698 O\n",
"nsites": 24,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 3.8336912953858984,
"density_atomic": 0.10753365419622382,
"volume": 223.18594285102228,
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"formula_full": "Li7 Mn5 O12",
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"energy": -164.4464014,
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"spacegroup": 2
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{
"id": "mp-1245056",
"created_at": "2022-09-04T14:41:06.969802Z",
"structure_string": "Al40 O60\n1.0\n10.303012 0.143380 0.072359\n0.140115 10.476541 -0.094735\n0.073186 -0.092760 9.932202\nAl O\n40 60\ndirect\n0.001461 0.146718 0.576723 Al\n0.832428 0.660881 0.439000 Al\n0.248739 0.383730 0.129686 Al\n0.198588 0.471643 0.892918 Al\n0.557662 0.693786 0.522595 Al\n0.862576 0.287213 0.108069 Al\n0.356626 0.978090 0.824741 Al\n0.245106 0.669408 0.165279 Al\n0.050468 0.886167 0.799421 Al\n0.065149 0.868082 0.240874 Al\n0.934185 0.392024 0.758307 Al\n0.385620 0.832248 0.369240 Al\n0.952410 0.591145 0.154119 Al\n0.302648 0.514409 0.484847 Al\n0.793109 0.152919 0.345667 Al\n0.526673 0.301004 0.558004 Al\n0.298624 0.752055 0.679121 Al\n0.578231 0.013115 0.053644 Al\n0.491394 0.447847 0.821904 Al\n0.544816 0.298604 0.061960 Al\n0.477374 0.572965 0.206520 Al\n0.151858 0.929259 0.543122 Al\n0.151557 0.192615 0.328868 Al\n0.629403 0.886984 0.323945 Al\n0.742041 0.506908 0.010636 Al\n0.033574 0.605676 0.647839 Al\n0.735316 0.822249 0.763619 Al\n0.296704 0.189089 0.598486 Al\n0.986051 0.056664 0.073339 Al\n0.589130 0.024172 0.577588 Al\n0.880302 0.908168 0.520079 Al\n0.487414 0.147235 0.326670 Al\n0.117308 0.184822 0.875312 Al\n0.307126 0.010371 0.171652 Al\n0.598813 0.153618 0.807704 Al\n0.724944 0.521728 0.666424 Al\n0.022286 0.428867 0.405846 Al\n0.502824 0.712864 0.935093 Al\n0.799222 0.827331 0.031733 Al\n0.684238 0.431617 0.337138 Al\n0.977076 0.208546 0.991433 O\n0.681040 0.075961 0.932374 O\n0.448780 0.967549 0.281887 O\n0.914648 0.720947 0.581417 O\n0.644536 0.811769 0.920216 O\n0.127089 0.726271 0.730607 O\n0.708101 0.336293 0.044151 O\n0.134863 0.357869 0.263087 O\n0.252842 0.845534 0.226649 O\n0.738089 0.936665 0.635923 O\n0.342921 0.352580 0.550714 O\n0.263207 0.155410 0.767544 O\n0.662482 0.686766 0.676107 O\n0.004705 0.236570 0.732005 O\n0.879083 0.082666 0.475621 O\n0.094783 0.009032 0.922807 O\n0.422381 0.405743 0.131146 O\n0.337263 0.512231 0.809571 O\n0.033896 0.886645 0.413972 O\n0.508422 0.287551 0.883920 O\n0.179816 0.097078 0.500739 O\n0.061522 0.495213 0.791859 O\n0.401215 0.628567 0.575144 O\n0.814673 0.322666 0.320694 O\n0.130561 0.528432 0.510771 O\n0.671562 0.901557 0.149789 O\n0.195861 0.537215 0.059772 O\n0.005070 0.973352 0.648141 O\n0.073976 0.701600 0.191583 O\n0.121084 0.053571 0.203066 O\n0.894625 0.471882 0.599249 O\n0.940562 0.898276 0.116028 O\n0.444403 0.136092 0.512116 O\n0.320160 0.567700 0.307178 O\n0.576856 0.433535 0.663091 O\n0.037505 0.269412 0.457421 O\n0.819208 0.662271 0.066029 O\n0.913372 0.446110 0.079401 O\n0.579524 0.555164 0.927639 O\n0.234331 0.922994 0.711813 O\n0.778052 0.814636 0.389772 O\n0.642381 0.522814 0.198001 O\n0.885888 0.836833 0.857223 O\n0.560973 0.321546 0.384433 O\n0.203246 0.313333 0.967866 O\n0.499933 0.026682 0.743164 O\n0.316865 0.171324 0.263328 O\n0.648401 0.061993 0.385193 O\n0.860584 0.129807 0.184324 O\n0.688971 0.561575 0.467339 O\n0.517243 0.714824 0.331360 O\n0.923848 0.555396 0.331687 O\n0.409764 0.684331 0.087202 O\n0.643200 0.192166 0.640006 O\n0.395017 0.998376 0.008723 O\n0.531061 0.870383 0.501059 O\n0.271643 0.813583 0.497732 O\n0.792502 0.467354 0.827744 O\n0.548727 0.157604 0.155131 O\n0.398939 0.791142 0.820243 O\n",
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"formula_full": "Al40 O60",
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{
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"structure_string": "K5 As4\n1.0\n2.614829 5.924531 0.000000\n-2.614829 5.924531 0.000000\n0.000000 4.037776 9.709565\nK As\n5 4\ndirect\n0.392784 0.392784 0.897110 K\n0.607346 0.607346 0.098303 K\n0.748957 0.748957 0.667614 K\n0.259089 0.259089 0.330565 K\n0.517406 0.517406 0.488984 K\n0.095218 0.095218 0.892322 As\n0.903928 0.903928 0.106927 As\n0.042329 0.042329 0.689323 As\n0.956644 0.956644 0.310852 As\n",
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{
"id": "mp-1221691",
"created_at": "2022-09-04T14:41:07.000477Z",
"structure_string": "Mn2 Cr2 In2 S8\n1.0\n-3.672333 3.723346 5.251597\n3.672333 -3.723346 5.251597\n3.672333 3.723346 -5.251597\nMn Cr In S\n2 2 2 8\ndirect\n0.376958 0.626958 0.750000 Mn\n0.623042 0.373042 0.250000 Mn\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.233183 0.736027 0.002844 S\n0.233183 0.230339 0.497156 S\n0.221823 0.749340 0.472483 S\n0.776857 0.749340 0.027517 S\n0.766817 0.263973 0.997156 S\n0.766817 0.769661 0.502844 S\n0.778177 0.250660 0.527517 S\n0.223143 0.250660 0.972483 S\n",
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