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{
"id": "mp-15438",
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"structure_string": "Zn4 P16 O44\n1.0\n22.634706 0.000000 0.000000\n0.000000 5.444080 0.000000\n0.000000 2.648611 7.072610\nZn P O\n4 16 44\ndirect\n0.885095 0.009433 0.132156 Zn\n0.385095 0.990567 0.367844 Zn\n0.114905 0.990567 0.867844 Zn\n0.614905 0.009433 0.632156 Zn\n0.178788 0.315212 0.441722 P\n0.678788 0.684788 0.058278 P\n0.821212 0.684788 0.558278 P\n0.321212 0.315212 0.941722 P\n0.072079 0.684096 0.310174 P\n0.572079 0.315904 0.189826 P\n0.927921 0.315904 0.689826 P\n0.427921 0.684096 0.810174 P\n0.195944 0.390729 0.028419 P\n0.695944 0.609271 0.471581 P\n0.804056 0.609271 0.971581 P\n0.304056 0.390729 0.528419 P\n0.962890 0.406459 0.295206 P\n0.462890 0.593541 0.204794 P\n0.037110 0.593541 0.704794 P\n0.537110 0.406459 0.795206 P\n0.335488 0.644148 0.476755 O\n0.835488 0.355852 0.023245 O\n0.664512 0.355852 0.523245 O\n0.164512 0.644148 0.976755 O\n0.547369 0.223375 0.692515 O\n0.047369 0.776625 0.807485 O\n0.452631 0.776625 0.307485 O\n0.952631 0.223375 0.192515 O\n0.565583 0.666726 0.750383 O\n0.065583 0.333274 0.749617 O\n0.434417 0.333274 0.249617 O\n0.934417 0.666726 0.250383 O\n0.317334 0.183868 0.448039 O\n0.817334 0.816132 0.051961 O\n0.682666 0.816132 0.551961 O\n0.182666 0.183868 0.948039 O\n0.305245 0.249037 0.760561 O\n0.952182 0.237255 0.521645 O\n0.547818 0.237255 0.021645 O\n0.047818 0.762745 0.478355 O\n0.464697 0.441542 0.800394 O\n0.964697 0.558458 0.699606 O\n0.535303 0.558458 0.199606 O\n0.035303 0.441542 0.300394 O\n0.194755 0.249037 0.260561 O\n0.694755 0.750963 0.239439 O\n0.805245 0.750963 0.739439 O\n0.266660 0.457717 0.994502 O\n0.424407 0.916243 0.636542 O\n0.924407 0.083757 0.863458 O\n0.575593 0.083757 0.363458 O\n0.075593 0.916243 0.136542 O\n0.364506 0.560606 0.877079 O\n0.864506 0.439394 0.622921 O\n0.635494 0.439394 0.122921 O\n0.135494 0.560606 0.377079 O\n0.343760 0.080396 0.092893 O\n0.843760 0.919604 0.407107 O\n0.656240 0.919604 0.907107 O\n0.156240 0.080396 0.592893 O\n0.233340 0.457717 0.494502 O\n0.733340 0.542283 0.005498 O\n0.766660 0.542283 0.505498 O\n0.452182 0.762745 0.978355 O\n",
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"spacegroup": 14
},
{
"id": "mp-772663",
"created_at": "2022-09-04T14:44:15.600807Z",
"structure_string": "Mn2 H8 S4 O20\n1.0\n6.230889 0.000000 0.000000\n3.062932 6.933933 0.000000\n2.976228 2.434281 9.473709\nMn H S O\n2 8 4 20\ndirect\n0.522309 0.978222 0.752757 Mn\n0.477691 0.021778 0.247243 Mn\n0.763946 0.600812 0.798899 H\n0.949908 0.722047 0.704761 H\n0.259200 0.311837 0.638764 H\n0.256015 0.297026 0.807010 H\n0.743985 0.702974 0.192990 H\n0.740800 0.688163 0.361236 H\n0.050092 0.277953 0.295239 H\n0.236054 0.399188 0.201101 H\n0.408984 0.759029 0.085854 S\n0.605929 0.228098 0.430399 S\n0.394071 0.771902 0.569601 S\n0.591016 0.240971 0.914146 S\n0.355005 0.887783 0.940779 O\n0.794012 0.728916 0.772273 O\n0.263290 0.633465 0.136159 O\n0.251054 0.227062 0.738483 O\n0.355763 0.349013 0.461090 O\n0.655173 0.127948 0.313306 O\n0.313271 0.903778 0.180962 O\n0.224494 0.666096 0.614891 O\n0.680059 0.059171 0.560093 O\n0.334488 0.345604 0.918804 O\n0.665512 0.654396 0.081196 O\n0.319941 0.940829 0.439907 O\n0.775506 0.333904 0.385109 O\n0.686729 0.096222 0.819038 O\n0.344827 0.872052 0.686694 O\n0.644237 0.650987 0.538910 O\n0.748946 0.772938 0.261517 O\n0.736710 0.366535 0.863841 O\n0.205988 0.271084 0.227727 O\n0.644995 0.112217 0.059221 O\n",
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"energy": -214.87667764,
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{
"id": "mp-1199165",
"created_at": "2022-09-04T14:44:15.605932Z",
"structure_string": "Si2 H24 C8 O8\n1.0\n0.000000 0.000000 6.123231\n-5.987630 5.987630 3.061616\n-5.987630 -5.987630 3.061616\nSi H C O\n2 24 8 8\ndirect\n0.125000 0.250000 0.750000 Si\n0.875000 0.750000 0.250000 Si\n0.007582 0.652883 0.847535 H\n0.508000 0.847117 0.652465 H\n0.160465 0.847535 0.847117 H\n0.855117 0.652465 0.652883 H\n0.992418 0.347117 0.152465 H\n0.492000 0.152883 0.347535 H\n0.839535 0.152465 0.152883 H\n0.144883 0.347535 0.347117 H\n0.354131 0.448044 0.669725 H\n0.471899 0.051956 0.830275 H\n0.302174 0.669725 0.051956 H\n0.023855 0.830275 0.448044 H\n0.645869 0.551956 0.330275 H\n0.528101 0.948044 0.169725 H\n0.697826 0.330275 0.948044 H\n0.976145 0.169725 0.551956 H\n0.257991 0.420096 0.878549 H\n0.556636 0.079904 0.621451 H\n0.178087 0.878549 0.079904 H\n0.136540 0.621451 0.420096 H\n0.742009 0.579904 0.121451 H\n0.443364 0.920096 0.378549 H\n0.821913 0.121451 0.920096 H\n0.863460 0.378549 0.579904 H\n0.201054 0.432730 0.772686 C\n0.406470 0.067270 0.727314 C\n0.133785 0.772686 0.067270 C\n0.973740 0.727314 0.432730 C\n0.798946 0.567270 0.227314 C\n0.593530 0.932730 0.272686 C\n0.866215 0.227314 0.932730 C\n0.026260 0.272686 0.567270 C\n0.984330 0.570528 0.793555 O\n0.348414 0.929472 0.706445 O\n0.054858 0.793555 0.929472 O\n0.777886 0.706445 0.570528 O\n0.015670 0.429472 0.206445 O\n0.651586 0.070528 0.293555 O\n0.945142 0.206445 0.070528 O\n0.222114 0.293555 0.429472 O\n",
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"formula_full": "Si2 H24 C8 O8",
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{
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"structure_string": "V2 Fe1 Os1\n1.0\n-4.561075 4.877635 6.866896\n4.561075 -4.877635 6.866896\n4.561075 4.877635 -6.866896\nV Fe Os\n2 1 1\ndirect\n0.000000 0.255145 0.255145 V\n0.000000 0.744855 0.744855 V\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Os\n",
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{
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"created_at": "2022-09-04T14:44:29.540960Z",
"structure_string": "Lu2 H2 Cl2\n1.0\n9.294546 -1.827100 0.000000\n9.294546 1.827100 0.000000\n8.935379 0.000000 3.144183\nLu H Cl\n2 2 2\ndirect\n0.880493 0.880493 0.880493 Lu\n0.119507 0.119507 0.119507 Lu\n0.803654 0.803654 0.803654 H\n0.196346 0.196346 0.196346 H\n0.392317 0.392317 0.392317 Cl\n0.607683 0.607683 0.607683 Cl\n",
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{
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{
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"structure_string": "K4 Ag4 O4\n1.0\n-5.016236 5.016236 2.774827\n5.016236 -5.016236 2.774827\n5.016236 5.016236 -2.774827\nK Ag O\n4 4 4\ndirect\n0.500000 0.178220 0.678220 K\n0.500000 0.821780 0.321780 K\n0.821780 0.500000 0.321780 K\n0.178220 0.500000 0.678220 K\n0.147656 0.147656 0.295312 Ag\n0.147656 0.852344 0.000000 Ag\n0.852344 0.852344 0.704688 Ag\n0.852344 0.147656 0.000000 Ag\n0.294225 0.000000 0.294225 O\n0.000000 0.705775 0.705775 O\n0.000000 0.294225 0.294225 O\n0.705775 0.000000 0.705775 O\n",
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{
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"structure_string": "K2 Hg1 Au1\n1.0\n0.000000 4.120249 4.120249\n4.120249 0.000000 4.120249\n4.120249 4.120249 0.000000\nK Hg Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Au\n",
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{
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"structure_string": "La4 Ag4 O10\n1.0\n-2.873309 3.064264 8.144101\n2.873309 -3.064264 8.144101\n2.873309 3.064264 -8.144101\nLa Ag O\n4 4 10\ndirect\n0.868660 0.393809 0.496592 La\n0.131340 0.627932 0.525149 La\n0.397216 0.893809 0.525149 La\n0.602784 0.127932 0.496592 La\n0.000000 0.985186 0.985186 Ag\n0.500000 0.485186 0.985186 Ag\n0.792639 0.768770 0.061409 Ag\n0.207361 0.268770 0.976131 Ag\n0.773942 0.777865 0.483919 O\n0.226058 0.709978 0.003923 O\n0.793945 0.277865 0.003923 O\n0.206055 0.209978 0.483919 O\n0.762809 0.804275 0.822808 O\n0.237191 0.059999 0.041467 O\n0.481468 0.304275 0.041467 O\n0.518532 0.559999 0.822808 O\n0.825237 0.208186 0.533423 O\n0.174763 0.708186 0.382949 O\n",
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}