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{
"id": "mp-1205762",
"created_at": "2022-09-04T14:41:06.855527Z",
"structure_string": "La4 Mg2 Si4\n1.0\n7.532991 0.000000 0.000000\n0.000000 7.532991 0.000000\n0.000000 0.000000 4.469843\nLa Mg Si\n4 2 4\ndirect\n0.680564 0.180564 0.500000 La\n0.319436 0.819436 0.500000 La\n0.180564 0.319436 0.500000 La\n0.819436 0.680564 0.500000 La\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.112705 0.612705 0.000000 Si\n0.887295 0.387295 0.000000 Si\n0.612705 0.887295 0.000000 Si\n0.387295 0.112705 0.000000 Si\n",
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{
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"nsites": 48,
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],
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"formula_full": "Na4 Cr4 S8 O32",
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"spacegroup": 62
},
{
"id": "mp-1222722",
"created_at": "2022-09-04T14:41:06.882817Z",
"structure_string": "Li1 Zr2 S4\n1.0\n3.642500 0.000000 0.000000\n0.000000 6.294589 0.000000\n0.000000 2.064314 6.264621\nLi Zr S\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.752845 0.245760 S\n0.000000 0.253122 0.241294 S\n0.500000 0.247155 0.754240 S\n0.000000 0.746878 0.758706 S\n",
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"elements": [
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"volume": 143.6354835822886,
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"formula_full": "Li1 Zr2 S4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 10
},
{
"id": "mp-1075048",
"created_at": "2022-09-04T14:41:06.893704Z",
"structure_string": "Mg6 Si8\n1.0\n5.346967 0.000000 0.000000\n1.147213 5.863620 0.000000\n0.891466 2.729738 7.958522\nMg Si\n6 8\ndirect\n0.891717 0.876107 0.625341 Mg\n0.383294 0.599390 0.450087 Mg\n0.599124 0.722970 0.063419 Mg\n0.601468 0.238840 0.048622 Mg\n0.903258 0.373826 0.623285 Mg\n0.077601 0.954441 0.939628 Mg\n0.137101 0.491370 0.182205 Si\n0.183823 0.055893 0.250151 Si\n0.063959 0.478645 0.894353 Si\n0.439819 0.664325 0.753383 Si\n0.867452 0.779784 0.314880 Si\n0.753007 0.281342 0.337294 Si\n0.374841 0.071270 0.505869 Si\n0.470177 0.158234 0.764815 Si\n",
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"formula_full": "Mg6 Si8",
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"updated_at": "2021-11-28T01:35:13.045000Z",
"spacegroup": 1
},
{
"id": "mp-29819",
"created_at": "2022-09-04T14:41:06.898514Z",
"structure_string": "Ba6 Si9 Ni3\n1.0\n5.730262 -9.925105 0.000000\n5.730262 9.925105 0.000000\n0.000000 0.000000 3.923435\nBa Si Ni\n6 9 3\ndirect\n0.618178 0.000000 0.000000 Ba\n0.381822 0.381822 0.000000 Ba\n0.000000 0.618178 0.000000 Ba\n0.000000 0.287066 0.000000 Ba\n0.712934 0.712934 0.000000 Ba\n0.287066 0.000000 0.000000 Ba\n0.876641 0.000000 0.500000 Si\n0.000000 0.876641 0.500000 Si\n0.123359 0.123359 0.500000 Si\n0.779699 0.316329 0.500000 Si\n0.683671 0.463370 0.500000 Si\n0.316329 0.779699 0.500000 Si\n0.220301 0.536630 0.500000 Si\n0.463370 0.683671 0.500000 Si\n0.536630 0.220301 0.500000 Si\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.661533945713636,
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"volume": 446.2785845111074,
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"formula_full": "Ba6 Si9 Ni3",
"formula_reduced": "Ba2Si3Ni",
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"spacegroup": 189
},
{
"id": "mp-1215497",
"created_at": "2022-09-04T14:41:06.912026Z",
"structure_string": "Zn3 Ag1\n1.0\n1.444665 -2.502233 0.000000\n1.444665 2.502233 0.000000\n0.000000 0.000000 8.702936\nZn Ag\n3 1\ndirect\n0.666667 0.333333 0.500000 Zn\n0.333333 0.666667 0.256916 Zn\n0.333333 0.666667 0.743084 Zn\n0.666667 0.333333 0.000000 Ag\n",
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"formula_full": "Zn3 Ag1",
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},
{
"id": "mp-1213875",
"created_at": "2022-09-04T14:41:06.915847Z",
"structure_string": "Ce3 Ni2 Ge7\n1.0\n2.131207 -12.639983 0.000000\n2.131207 12.639983 0.000000\n0.000000 0.000000 4.282824\nCe Ni Ge\n3 2 7\ndirect\n0.684857 0.315143 0.500000 Ce\n0.315143 0.684857 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.871277 0.128723 0.000000 Ni\n0.128723 0.871277 0.000000 Ni\n0.588161 0.411839 0.000000 Ge\n0.411839 0.588161 0.000000 Ge\n0.777881 0.222119 0.000000 Ge\n0.222119 0.777881 0.000000 Ge\n0.911627 0.088373 0.500000 Ge\n0.088373 0.911627 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n",
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{
"id": "mp-1202611",
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"structure_string": "Mn2 H40 C44 N20 O12\n1.0\n11.452234 0.000000 0.000000\n0.000000 7.343934 0.000000\n0.000000 3.909276 15.225037\nMn H C N O\n2 40 44 20 12\ndirect\n0.342269 0.500000 0.750000 Mn\n0.657731 0.500000 0.250000 Mn\n0.325589 0.664347 0.889490 H\n0.325589 0.335653 0.610510 H\n0.674411 0.335653 0.110510 H\n0.674411 0.664347 0.389490 H\n0.319098 0.439177 0.930774 H\n0.319098 0.560823 0.569226 H\n0.680902 0.560823 0.069226 H\n0.680902 0.439177 0.430774 H\n0.540981 0.334446 0.877478 H\n0.540981 0.665554 0.622522 H\n0.459019 0.665554 0.122522 H\n0.459019 0.334446 0.377478 H\n0.929140 0.430495 0.892466 H\n0.929140 0.569505 0.607534 H\n0.070860 0.569505 0.107534 H\n0.070860 0.430495 0.392466 H\n0.755983 0.328536 0.883676 H\n0.755983 0.671464 0.616324 H\n0.244017 0.671464 0.116324 H\n0.244017 0.328536 0.383676 H\n0.142351 0.431902 0.886064 H\n0.142351 0.568098 0.613936 H\n0.857649 0.568098 0.113936 H\n0.857649 0.431902 0.386064 H\n0.525116 0.885781 0.803417 H\n0.525116 0.114219 0.696583 H\n0.474884 0.114219 0.196583 H\n0.474884 0.885781 0.303417 H\n0.531640 0.701989 0.957106 H\n0.531640 0.298011 0.542894 H\n0.468360 0.298011 0.042894 H\n0.468360 0.701989 0.457106 H\n0.897810 0.973550 0.821560 H\n0.897810 0.026450 0.678440 H\n0.102190 0.026450 0.178440 H\n0.102190 0.973550 0.321560 H\n0.888935 0.783238 0.973071 H\n0.888935 0.216762 0.526929 H\n0.111065 0.216762 0.026929 H\n0.111065 0.783238 0.473071 H\n0.591585 0.408603 0.820836 C\n0.591585 0.591397 0.679164 C\n0.408415 0.591397 0.179164 C\n0.408415 0.408603 0.320836 C\n0.777665 0.500000 0.750000 C\n0.222335 0.500000 0.250000 C\n0.906840 0.500000 0.750000 C\n0.093160 0.500000 0.250000 C\n0.971310 0.461396 0.828373 C\n0.971310 0.538604 0.671627 C\n0.028690 0.538604 0.171627 C\n0.028690 0.461396 0.328373 C\n0.712877 0.405899 0.823751 C\n0.712877 0.594101 0.676249 C\n0.287123 0.594101 0.176249 C\n0.287123 0.405899 0.323751 C\n0.092505 0.462000 0.825395 C\n0.092505 0.538000 0.674605 C\n0.907495 0.538000 0.174605 C\n0.907495 0.462000 0.325395 C\n0.608026 0.870047 0.838347 C\n0.608026 0.129953 0.661653 C\n0.391974 0.129953 0.161653 C\n0.391974 0.870047 0.338347 C\n0.611472 0.765476 0.925059 C\n0.611472 0.234524 0.574941 C\n0.388528 0.234524 0.074941 C\n0.388528 0.765476 0.425059 C\n0.813850 0.915251 0.847411 C\n0.813850 0.084749 0.652589 C\n0.186150 0.084749 0.152589 C\n0.186150 0.915251 0.347411 C\n0.711587 0.946318 0.796586 C\n0.711587 0.053682 0.703414 C\n0.288413 0.053682 0.203414 C\n0.288413 0.946318 0.296586 C\n0.809104 0.808154 0.933992 C\n0.809104 0.191846 0.566008 C\n0.190896 0.191846 0.066008 C\n0.190896 0.808154 0.433992 C\n0.300734 0.075328 0.849123 C\n0.300734 0.924672 0.650877 C\n0.699266 0.924672 0.150877 C\n0.699266 0.075328 0.349123 C\n0.157403 0.886645 0.918144 N\n0.157403 0.113355 0.581856 N\n0.842597 0.113355 0.081856 N\n0.842597 0.886645 0.418144 N\n0.529623 0.500000 0.750000 N\n0.470377 0.500000 0.250000 N\n0.154430 0.500000 0.750000 N\n0.845570 0.500000 0.250000 N\n0.332130 0.221454 0.805506 N\n0.332130 0.778546 0.694494 N\n0.667870 0.778546 0.194494 N\n0.667870 0.221454 0.305506 N\n0.275536 0.908086 0.899159 N\n0.275536 0.091914 0.600841 N\n0.724464 0.091914 0.100841 N\n0.724464 0.908086 0.399159 N\n0.709840 0.731756 0.973019 N\n0.709840 0.268244 0.526981 N\n0.290160 0.268244 0.026981 N\n0.290160 0.731756 0.473019 N\n0.348999 0.541317 0.879467 O\n0.348999 0.458683 0.620533 O\n0.651001 0.458683 0.120533 O\n0.651001 0.541317 0.379467 O\n0.128390 0.732945 0.967984 O\n0.128390 0.267055 0.532016 O\n0.871610 0.267055 0.032016 O\n0.871610 0.732945 0.467984 O\n0.087249 0.015744 0.885976 O\n0.087249 0.984256 0.614024 O\n0.912751 0.984256 0.114024 O\n0.912751 0.015744 0.385976 O\n",
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"formula_full": "Mn2 H40 C44 N20 O12",
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},
{
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"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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},
{
"id": "mp-21460",
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"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",
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],
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"density": 8.4390256127484,
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"formula_full": "Ce2 In4 Pd2",
"formula_reduced": "CeIn2Pd",
"formula_anonymous": "ABC2",
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},
{
"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",
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],
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"formula_full": "Sr6 Cu6 H18 Cl6 O18",
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"updated_at": "2021-11-28T01:35:16.439000Z",
"spacegroup": 31
},
{
"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",
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"density": 3.8336912953858984,
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"volume": 223.18594285102228,
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"formula_full": "Li7 Mn5 O12",
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}
]
}