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{
"id": "mp-1405134",
"created_at": "2022-09-04T14:41:05.819558Z",
"structure_string": "Ti2 Al2 O6\n1.0\n1.590167 -2.754249 0.000000\n1.590167 2.754249 0.000000\n0.000000 0.000000 12.059897\nTi Al O\n2 2 6\ndirect\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.424447 O\n0.666667 0.333333 0.924447 O\n0.666667 0.333333 0.575553 O\n0.333333 0.666667 0.075553 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
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{
"id": "mp-1185638",
"created_at": "2022-09-04T14:41:05.821130Z",
"structure_string": "Mg149 Te1\n1.0\n13.773927 -7.952384 0.000000\n0.000000 15.904769 -0.000000\n-0.000000 -0.000000 15.573247\nMg Te\n149 1\ndirect\n0.797284 0.001482 -0.000000 Mg\n0.204198 0.001482 -0.000000 Mg\n0.400461 0.200231 -0.000000 Mg\n0.799769 0.200231 -0.000000 Mg\n0.600312 0.200625 -0.000000 Mg\n0.204198 0.202716 -0.000000 Mg\n0.998518 0.202715 -0.000000 Mg\n0.199644 0.399288 -0.000000 Mg\n0.799375 0.399687 -0.000000 Mg\n0.600312 0.399688 -0.000000 Mg\n0.000336 0.401362 -0.000000 Mg\n0.401026 0.401362 -0.000000 Mg\n0.598638 0.598973 -0.000000 Mg\n0.000336 0.598974 -0.000000 Mg\n0.799769 0.599539 -0.000000 Mg\n0.399704 0.600296 -0.000000 Mg\n0.200592 0.600296 -0.000000 Mg\n0.797284 0.795802 -0.000000 Mg\n0.998518 0.795803 -0.000000 Mg\n0.399704 0.799408 -0.000000 Mg\n0.199644 0.800356 -0.000000 Mg\n0.600713 0.800356 -0.000000 Mg\n0.598638 0.999664 -0.000000 Mg\n0.401026 0.999665 -0.000000 Mg\n0.666666 0.333333 0.166238 Mg\n0.666678 0.133374 0.166205 Mg\n0.466697 0.133374 0.166205 Mg\n0.466697 0.333322 0.166205 Mg\n0.866626 0.333322 0.166205 Mg\n0.666678 0.533303 0.166205 Mg\n0.866626 0.533304 0.166205 Mg\n0.266593 0.533186 0.166341 Mg\n0.466813 0.733407 0.166341 Mg\n0.266593 0.733407 0.166341 Mg\n0.266672 0.332963 0.166285 Mg\n0.066291 0.332964 0.166285 Mg\n0.066291 0.733327 0.166285 Mg\n0.667036 0.733327 0.166285 Mg\n0.667036 0.933708 0.166285 Mg\n0.266672 0.933709 0.166285 Mg\n0.466534 0.533467 0.166552 Mg\n0.066932 0.533467 0.166552 Mg\n0.466534 0.933068 0.166552 Mg\n0.266872 0.133436 0.167252 Mg\n0.866564 0.133437 0.167252 Mg\n0.866564 0.733128 0.167252 Mg\n0.067185 0.134369 0.169660 Mg\n0.067185 0.932816 0.169660 Mg\n0.865631 0.932816 0.169660 Mg\n-0.000000 0.000000 0.332676 Mg\n0.199813 0.399624 0.332679 Mg\n0.199813 0.800188 0.332679 Mg\n0.600376 0.800188 0.332679 Mg\n0.800011 0.199989 0.332895 Mg\n0.399977 0.199989 0.332895 Mg\n0.800011 0.600023 0.332895 Mg\n0.600222 0.200446 0.332907 Mg\n0.600222 0.399777 0.332907 Mg\n0.799554 0.399777 0.332907 Mg\n0.200322 0.600162 0.333005 Mg\n0.399838 0.600162 0.333005 Mg\n0.399838 0.799678 0.333005 Mg\n0.399995 -0.000014 0.333303 Mg\n0.599991 -0.000014 0.333303 Mg\n0.399995 0.400009 0.333303 Mg\n0.000014 0.400009 0.333303 Mg\n0.599991 0.600005 0.333303 Mg\n0.000014 0.600005 0.333303 Mg\n0.799854 0.000105 0.334386 Mg\n0.200252 0.000106 0.334386 Mg\n0.200252 0.200146 0.334386 Mg\n0.999894 0.200146 0.334386 Mg\n0.999894 0.799748 0.334386 Mg\n0.799854 0.799748 0.334386 Mg\n0.066495 0.132990 0.500000 Mg\n0.666532 0.133207 0.500000 Mg\n0.466677 0.133208 0.500000 Mg\n0.266895 0.133447 0.500000 Mg\n0.866552 0.133447 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866792 0.333468 0.500000 Mg\n0.466677 0.333468 0.500000 Mg\n0.066845 0.333441 0.500000 Mg\n0.266597 0.333441 0.500000 Mg\n0.866792 0.533323 0.500000 Mg\n0.666532 0.533323 0.500000 Mg\n0.466621 0.533379 0.500000 Mg\n0.066756 0.533379 0.500000 Mg\n0.266643 0.533286 0.500000 Mg\n0.866552 0.733104 0.500000 Mg\n0.466714 0.733357 0.500000 Mg\n0.266643 0.733357 0.500000 Mg\n0.666560 0.733403 0.500000 Mg\n0.066845 0.733403 0.500000 Mg\n0.466621 0.933243 0.500000 Mg\n0.666560 0.933156 0.500000 Mg\n0.266597 0.933156 0.500000 Mg\n0.867011 0.933506 0.500000 Mg\n0.066495 0.933506 0.500000 Mg\n0.799854 0.000105 0.665614 Mg\n0.200252 0.000106 0.665614 Mg\n0.200252 0.200146 0.665614 Mg\n0.999894 0.200146 0.665614 Mg\n0.999894 0.799748 0.665614 Mg\n0.799854 0.799748 0.665614 Mg\n0.399995 -0.000014 0.666696 Mg\n0.599991 -0.000014 0.666696 Mg\n0.399995 0.400009 0.666696 Mg\n0.000014 0.400009 0.666696 Mg\n0.599991 0.600005 0.666696 Mg\n0.000014 0.600005 0.666696 Mg\n0.200322 0.600162 0.666994 Mg\n0.399838 0.600162 0.666994 Mg\n0.399838 0.799678 0.666994 Mg\n0.600222 0.200446 0.667093 Mg\n0.600222 0.399777 0.667093 Mg\n0.799554 0.399777 0.667093 Mg\n0.800011 0.199989 0.667105 Mg\n0.399977 0.199989 0.667105 Mg\n0.800011 0.600023 0.667105 Mg\n0.199813 0.399624 0.667321 Mg\n0.199813 0.800188 0.667321 Mg\n0.600376 0.800188 0.667321 Mg\n-0.000000 0.000000 0.667324 Mg\n0.067185 0.134369 0.830340 Mg\n0.067185 0.932816 0.830340 Mg\n0.865631 0.932816 0.830340 Mg\n0.266872 0.133436 0.832748 Mg\n0.866564 0.133437 0.832748 Mg\n0.866564 0.733128 0.832748 Mg\n0.466534 0.533467 0.833448 Mg\n0.066932 0.533467 0.833448 Mg\n0.466534 0.933068 0.833448 Mg\n0.266672 0.332963 0.833714 Mg\n0.066291 0.332964 0.833714 Mg\n0.066291 0.733327 0.833714 Mg\n0.667036 0.733327 0.833714 Mg\n0.667036 0.933708 0.833714 Mg\n0.266672 0.933709 0.833714 Mg\n0.266593 0.533186 0.833659 Mg\n0.466813 0.733407 0.833659 Mg\n0.266593 0.733407 0.833659 Mg\n0.666678 0.133374 0.833796 Mg\n0.466697 0.133374 0.833796 Mg\n0.466697 0.333322 0.833796 Mg\n0.866626 0.333322 0.833796 Mg\n0.666678 0.533303 0.833796 Mg\n0.866626 0.533304 0.833796 Mg\n0.666666 0.333333 0.833762 Mg\n-0.000000 0.000000 -0.000000 Te\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Te",
"density": 1.824758671746656,
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"volume": 3411.6487737978086,
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"formula_full": "Mg149 Te1",
"formula_reduced": "Mg149Te",
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"spacegroup": 187
},
{
"id": "mp-1221443",
"created_at": "2022-09-04T14:41:05.830201Z",
"structure_string": "Mo1 Pd1 Ru1 Rh1\n1.0\n1.389675 -2.406988 0.000000\n1.389675 2.406988 0.000000\n0.000000 0.000000 8.917319\nMo Pd Ru Rh\n1 1 1 1\ndirect\n0.666667 0.333333 0.623029 Mo\n0.666667 0.333333 0.127433 Pd\n0.000000 0.000000 0.383897 Ru\n0.000000 0.000000 0.865641 Rh\n",
"nsites": 4,
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"formula_full": "Mo1 Pd1 Ru1 Rh1",
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{
"id": "mp-1214548",
"created_at": "2022-09-04T14:41:05.591295Z",
"structure_string": "Ba6 Tb2 B18 O36\n1.0\n3.639606 -6.303982 0.000000\n3.639606 6.303982 0.000000\n0.000000 0.000000 17.554953\nBa Tb B O\n6 2 18 36\ndirect\n0.666667 0.333333 0.867485 Ba\n0.333333 0.666667 0.132515 Ba\n0.333333 0.666667 0.367485 Ba\n0.666667 0.333333 0.632515 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.549907 0.834945 0.918164 B\n0.450093 0.165055 0.081836 B\n0.285038 0.450093 0.918164 B\n0.450093 0.165055 0.418164 B\n0.714962 0.549907 0.081836 B\n0.549907 0.834945 0.581836 B\n0.165055 0.714962 0.918164 B\n0.714962 0.549907 0.418164 B\n0.834945 0.285038 0.081836 B\n0.285038 0.450093 0.581836 B\n0.834945 0.285038 0.418164 B\n0.165055 0.714962 0.581836 B\n0.504813 0.622151 0.750000 B\n0.495187 0.377849 0.250000 B\n0.117337 0.495187 0.750000 B\n0.882663 0.504813 0.250000 B\n0.377849 0.882663 0.750000 B\n0.622151 0.117337 0.250000 B\n0.541937 0.832973 0.750000 O\n0.458063 0.167027 0.250000 O\n0.291036 0.458063 0.750000 O\n0.708964 0.541937 0.250000 O\n0.167027 0.708964 0.750000 O\n0.832973 0.291036 0.250000 O\n0.920124 0.332975 0.750000 O\n0.079876 0.667025 0.250000 O\n0.412851 0.079876 0.750000 O\n0.587149 0.920124 0.250000 O\n0.667025 0.587149 0.750000 O\n0.332975 0.412851 0.250000 O\n0.749186 0.995196 0.918823 O\n0.250814 0.004804 0.081177 O\n0.246010 0.250814 0.918823 O\n0.250814 0.004804 0.418823 O\n0.753990 0.749186 0.081177 O\n0.749186 0.995196 0.581177 O\n0.004804 0.753990 0.918823 O\n0.753990 0.749186 0.418823 O\n0.995196 0.246010 0.081177 O\n0.246010 0.250814 0.581177 O\n0.995196 0.246010 0.418823 O\n0.004804 0.753990 0.581177 O\n0.496813 0.620093 0.918046 O\n0.503187 0.379907 0.081954 O\n0.123280 0.503187 0.918046 O\n0.503187 0.379907 0.418046 O\n0.876720 0.496813 0.081954 O\n0.496813 0.620093 0.581954 O\n0.379907 0.876720 0.918046 O\n0.876720 0.496813 0.418046 O\n0.620093 0.123280 0.081954 O\n0.123280 0.503187 0.581954 O\n0.620093 0.123280 0.418046 O\n0.379907 0.876720 0.581954 O\n",
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"formula_full": "Ba6 Tb2 B18 O36",
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"spacegroup": 176
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{
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"structure_string": "Al2 Cd1 S4\n1.0\n-2.819748 2.819748 5.127764\n2.819748 -2.819748 5.127764\n2.819748 2.819748 -5.127764\nAl Cd S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Cd\n0.101664 0.646377 0.016321 S\n0.630056 0.085343 0.983679 S\n0.353623 0.369944 0.455287 S\n0.914657 0.898336 0.544713 S\n",
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"formula_full": "Al2 Cd1 S4",
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{
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"structure_string": "Nd4 Ti4 O14\n1.0\n0.000000 5.195156 5.195156\n5.195156 0.000000 5.195156\n5.195156 5.195156 0.000000\nNd Ti O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Nd\n0.625000 0.625000 0.125000 Nd\n0.625000 0.125000 0.625000 Nd\n0.125000 0.625000 0.625000 Nd\n0.125000 0.125000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.799902 0.200098 0.200098 O\n0.200098 0.799902 0.799902 O\n0.200098 0.200098 0.799902 O\n0.049902 0.049902 0.450098 O\n0.049902 0.450098 0.450098 O\n0.799902 0.799902 0.200098 O\n0.450098 0.049902 0.049902 O\n0.200098 0.799902 0.200098 O\n0.450098 0.049902 0.450098 O\n0.450098 0.450098 0.049902 O\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.049902 0.450098 0.049902 O\n0.799902 0.200098 0.799902 O\n",
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{
"id": "mp-556481",
"created_at": "2022-09-04T14:41:05.610487Z",
"structure_string": "Sr2 U2 Se4 O16\n1.0\n5.799096 0.004682 -0.391754\n-2.420013 6.207336 -1.751872\n-0.035968 -0.021135 11.472999\nSr U Se O\n2 2 4 16\ndirect\n0.331926 0.751265 0.562548 Sr\n0.668074 0.248735 0.437452 Sr\n0.168932 0.262656 0.163204 U\n0.831068 0.737344 0.836796 U\n0.698667 0.191090 0.877671 Se\n0.727517 0.691766 0.341689 Se\n0.301333 0.808910 0.122329 Se\n0.272483 0.308234 0.658311 Se\n0.093159 0.865112 0.029692 O\n0.119413 0.583412 0.157659 O\n0.562771 0.665312 0.910952 O\n0.437229 0.334688 0.089048 O\n0.919836 0.622052 0.426845 O\n0.681453 0.979965 0.752736 O\n0.095685 0.810049 0.757047 O\n0.674444 0.894047 0.442532 O\n0.904315 0.189951 0.242953 O\n0.906841 0.134888 0.970308 O\n0.080164 0.377948 0.573155 O\n0.318547 0.020035 0.247264 O\n0.325556 0.105953 0.557468 O\n0.559654 0.521324 0.658588 O\n0.440346 0.478676 0.341412 O\n0.880587 0.416588 0.842341 O\n",
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"formula_full": "Sr2 U2 Se4 O16",
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{
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{
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{
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{
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{
"id": "mp-561017",
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"structure_string": "Cs8 Tl8 O1\n1.0\n11.239650 -4.593330 0.000000\n11.239650 4.593330 0.000000\n9.362484 0.000000 7.731254\nCs Tl O\n8 8 1\ndirect\n0.671433 0.671433 0.671433 Cs\n0.328567 0.328567 0.328567 Cs\n0.461978 0.331519 0.851971 Cs\n0.331519 0.851971 0.461978 Cs\n0.148029 0.538022 0.668481 Cs\n0.851971 0.461978 0.331519 Cs\n0.668481 0.148029 0.538022 Cs\n0.538022 0.668481 0.148029 Cs\n0.119194 0.119194 0.119194 Tl\n0.751853 0.958098 0.171170 Tl\n0.171170 0.751853 0.958098 Tl\n0.958098 0.171170 0.751853 Tl\n0.828830 0.248147 0.041902 Tl\n0.248147 0.041902 0.828830 Tl\n0.880806 0.880806 0.880806 Tl\n0.041902 0.828830 0.248147 Tl\n0.500000 0.500000 0.500000 O\n",
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}