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{
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"structure_string": "Mg1 Co4 P8 O28\n1.0\n6.655627 0.007032 -2.287317\n0.029816 8.221282 0.023445\n0.033650 0.034794 9.568232\nMg Co P O\n1 4 8 28\ndirect\n0.308083 0.803523 0.889241 Mg\n0.753038 0.788735 0.015289 Co\n0.716829 0.729362 0.501914 Co\n0.289292 0.272371 0.488016 Co\n0.277598 0.238819 0.999665 Co\n0.550303 0.099597 0.786846 P\n0.458391 0.927582 0.204541 P\n0.528284 0.428668 0.292837 P\n0.928909 0.956630 0.786732 P\n0.069715 0.460963 0.698803 P\n0.066507 0.047060 0.205377 P\n0.472005 0.593136 0.718058 P\n0.923702 0.536819 0.292447 P\n0.527081 0.594590 0.363969 O\n0.883027 0.605303 0.137210 O\n0.865699 0.953555 0.150888 O\n0.912128 0.675105 0.397273 O\n0.120158 0.385304 0.853524 O\n0.145793 0.019457 0.838478 O\n0.104114 0.336923 0.591127 O\n0.232710 0.614600 0.716295 O\n0.108291 0.109116 0.360840 O\n0.128248 0.454147 0.343866 O\n0.075005 0.177901 0.092847 O\n0.511087 0.239874 0.880159 O\n0.420257 0.099451 0.626351 O\n0.537060 0.937057 0.864251 O\n0.230900 0.907045 0.207745 O\n0.493855 0.420414 0.667840 O\n0.570302 0.628481 0.883015 O\n0.869208 0.892678 0.629637 O\n0.486116 0.292118 0.391352 O\n0.391220 0.423064 0.133759 O\n0.757596 0.400968 0.292383 O\n0.785094 0.105439 0.794993 O\n0.460399 0.094537 0.128163 O\n0.602994 0.917835 0.358974 O\n0.479534 0.792103 0.099228 O\n0.928578 0.816260 0.896709 O\n0.867466 0.544299 0.648177 O\n0.506018 0.720781 0.614036 O\n",
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{
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"structure_string": "K4 Mn4 Cl12\n1.0\n3.903595 0.000000 0.000000\n0.000000 8.924018 0.000000\n0.000000 0.000000 14.612946\nK Mn Cl\n4 4 12\ndirect\n0.750000 0.563461 0.824414 K\n0.250000 0.936539 0.324414 K\n0.250000 0.436539 0.175586 K\n0.750000 0.063461 0.675586 K\n0.250000 0.165242 0.943901 Mn\n0.250000 0.665242 0.556099 Mn\n0.750000 0.334758 0.443901 Mn\n0.750000 0.834758 0.056099 Mn\n0.250000 0.520433 0.402435 Cl\n0.250000 0.674442 0.996124 Cl\n0.750000 0.479567 0.597565 Cl\n0.750000 0.722847 0.206922 Cl\n0.250000 0.277153 0.793078 Cl\n0.750000 0.979567 0.902435 Cl\n0.250000 0.020433 0.097565 Cl\n0.750000 0.222847 0.293078 Cl\n0.750000 0.325558 0.003876 Cl\n0.250000 0.777153 0.706922 Cl\n0.750000 0.825558 0.496124 Cl\n0.250000 0.174442 0.503876 Cl\n",
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"formula_full": "K4 Mn4 Cl12",
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{
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"structure_string": "Sr1 Ce2 S2 F4\n1.0\n-2.005971 2.005971 9.954059\n2.005971 -2.005971 9.954059\n2.005971 2.005971 -9.954059\nSr Ce S F\n1 2 2 4\ndirect\n0.500000 0.500000 0.000000 Sr\n0.842276 0.842276 0.000000 Ce\n0.157724 0.157724 0.000000 Ce\n0.301710 0.301710 0.000000 S\n0.698290 0.698290 0.000000 S\n0.925352 0.425352 0.500000 F\n0.425352 0.925352 0.500000 F\n0.074648 0.574648 0.500000 F\n0.574648 0.074648 0.500000 F\n",
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{
"id": "mp-9858",
"created_at": "2022-09-04T14:43:07.368983Z",
"structure_string": "Ba12 Ge16\n1.0\n5.965544 -6.170931 0.000000\n5.965544 6.170931 0.000000\n0.000000 0.000000 12.271843\nBa Ge\n12 16\ndirect\n0.000000 0.500000 0.744516 Ba\n0.500000 0.000000 0.255484 Ba\n0.000000 0.500000 0.255484 Ba\n0.500000 0.000000 0.744516 Ba\n0.500000 0.500000 0.325397 Ba\n0.500000 0.500000 0.674603 Ba\n0.000000 0.000000 0.161423 Ba\n0.000000 0.000000 0.838577 Ba\n0.336811 0.336811 0.000000 Ba\n0.663189 0.663189 0.000000 Ba\n0.840840 0.159160 0.500000 Ba\n0.159160 0.840840 0.500000 Ba\n0.803273 0.803273 0.349813 Ge\n0.196727 0.196727 0.349813 Ge\n0.803273 0.803273 0.650187 Ge\n0.196727 0.196727 0.650187 Ge\n0.295145 0.704855 0.138173 Ge\n0.704855 0.295145 0.138173 Ge\n0.704855 0.295145 0.861827 Ge\n0.295145 0.704855 0.861827 Ge\n0.063832 0.659780 0.000000 Ge\n0.936168 0.340220 0.000000 Ge\n0.659780 0.063832 0.000000 Ge\n0.340220 0.936168 0.000000 Ge\n0.588726 0.800526 0.500000 Ge\n0.411274 0.199474 0.500000 Ge\n0.800526 0.588726 0.500000 Ge\n0.199474 0.411274 0.500000 Ge\n",
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"elements": [
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"formula_full": "Ba12 Ge16",
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"spacegroup": 65
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{
"id": "mp-1180894",
"created_at": "2022-09-04T14:43:07.391350Z",
"structure_string": "Li6 B2 H12\n1.0\n5.353607 -0.158567 -0.259598\n-0.264696 5.349410 -0.259598\n-0.155454 -0.158567 5.357642\nLi B H\n6 2 12\ndirect\n0.268274 0.506233 0.072593 Li\n0.072593 0.268274 0.506233 Li\n0.506233 0.072593 0.268274 Li\n0.731726 0.493767 0.927407 Li\n0.927407 0.731726 0.493767 Li\n0.493767 0.927407 0.731726 Li\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.785329 0.894150 0.047597 H\n0.047596 0.785328 0.894150 H\n0.894149 0.047596 0.785329 H\n0.214671 0.105850 0.952403 H\n0.952404 0.214672 0.105850 H\n0.105851 0.952404 0.214671 H\n0.458470 0.240320 0.939618 H\n0.939618 0.458470 0.240318 H\n0.240319 0.939619 0.458470 H\n0.541530 0.759680 0.060382 H\n0.060382 0.541530 0.759682 H\n0.759681 0.060381 0.541530 H\n",
"nsites": 20,
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"formula_full": "Li6 B2 H12",
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{
"id": "mp-541840",
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"structure_string": "Dy1 C2\n1.0\n-1.835310 1.835310 3.107327\n1.835310 -1.835310 3.107327\n1.835310 1.835310 -3.107327\nDy C\n1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.395141 0.395141 0.000000 C\n0.604859 0.604859 0.000000 C\n",
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{
"id": "mp-1008786",
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"structure_string": "Mg1 Te1\n1.0\n0.000000 2.989566 2.989566\n2.989566 0.000000 2.989566\n2.989566 2.989566 0.000000\nMg Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Te\n",
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{
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"created_at": "2022-09-04T14:43:07.340518Z",
"structure_string": "Al6 Si6 Ag8 I2 O24\n1.0\n9.072877 0.000000 0.000000\n0.000000 9.072877 0.000000\n0.000000 0.000000 9.072877\nAl Si Ag I O\n6 6 8 2 24\ndirect\n0.250000 0.000000 0.500000 Al\n0.750000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.500000 0.250000 Al\n0.000000 0.500000 0.750000 Al\n0.250000 0.500000 0.000000 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.750000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.175152 0.175152 0.175152 Ag\n0.824848 0.824848 0.175152 Ag\n0.824848 0.175152 0.824848 Ag\n0.675152 0.675152 0.675152 Ag\n0.175152 0.824848 0.824848 Ag\n0.324848 0.324848 0.675152 Ag\n0.675152 0.324848 0.324848 Ag\n0.324848 0.675152 0.324848 Ag\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 I\n0.138532 0.148803 0.442930 O\n0.861468 0.851197 0.442930 O\n0.861468 0.148803 0.557070 O\n0.442930 0.138532 0.148803 O\n0.648803 0.638532 0.942930 O\n0.138532 0.851197 0.557070 O\n0.442930 0.861468 0.851197 O\n0.351197 0.361468 0.942930 O\n0.557070 0.861468 0.148803 O\n0.648803 0.361468 0.057070 O\n0.557070 0.138532 0.851197 O\n0.351197 0.638532 0.057070 O\n0.148803 0.442930 0.138532 O\n0.638532 0.942930 0.648803 O\n0.148803 0.557070 0.861468 O\n0.361468 0.057070 0.648803 O\n0.851197 0.557070 0.138532 O\n0.638532 0.057070 0.351197 O\n0.851197 0.442930 0.861468 O\n0.361468 0.942930 0.351197 O\n0.942930 0.648803 0.638532 O\n0.942930 0.351197 0.361468 O\n0.057070 0.351197 0.638532 O\n0.057070 0.648803 0.361468 O\n",
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"formula_full": "Al6 Si6 Ag8 I2 O24",
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{
"id": "mp-554107",
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"structure_string": "K8 Na16 Ge8 O28\n1.0\n29.606263 0.000000 0.000000\n0.000000 6.067644 0.000000\n0.000000 3.020778 5.293642\nK Na Ge O\n8 16 8 28\ndirect\n0.246603 0.020358 0.699901 K\n0.746603 0.979642 0.300099 K\n0.552170 0.447897 0.963427 K\n0.052170 0.552103 0.036573 K\n0.052090 0.885428 0.352507 K\n0.552090 0.114572 0.647493 K\n0.852910 0.192866 0.438520 K\n0.352910 0.807134 0.561480 K\n0.345642 0.182879 0.890234 Na\n0.443454 0.791596 0.907730 Na\n0.666196 0.358007 0.292939 Na\n0.845642 0.817121 0.109766 Na\n0.265896 0.661584 0.330413 Na\n0.943454 0.208404 0.092270 Na\n0.441347 0.398569 0.703637 Na\n0.947601 0.777522 0.707829 Na\n0.941347 0.601431 0.296363 Na\n0.166196 0.641993 0.707061 Na\n0.168041 0.838898 0.114147 Na\n0.765896 0.338416 0.669587 Na\n0.447601 0.222478 0.292171 Na\n0.161747 0.261447 0.263288 Na\n0.668041 0.161102 0.885853 Na\n0.661747 0.738553 0.736712 Na\n0.856339 0.548812 0.768560 Ge\n0.112283 0.237859 0.688004 Ge\n0.755291 0.679466 0.936368 Ge\n0.500814 0.810501 0.299592 Ge\n0.356339 0.451188 0.231440 Ge\n0.612283 0.762141 0.311996 Ge\n0.000814 0.189499 0.700408 Ge\n0.255291 0.320534 0.063632 Ge\n0.058440 0.113912 0.647459 O\n0.776184 0.587199 0.239916 O\n0.621961 0.458672 0.579781 O\n0.114504 0.253094 0.970098 O\n0.276184 0.412801 0.760084 O\n0.838395 0.242037 0.850112 O\n0.304718 0.258119 0.275293 O\n0.483776 0.074305 0.007726 O\n0.225613 0.028141 0.220755 O\n0.804718 0.741881 0.724707 O\n0.220283 0.555977 0.068717 O\n0.150959 0.013053 0.691646 O\n0.650959 0.986947 0.308354 O\n0.983776 0.925695 0.992274 O\n0.496311 0.524001 0.292187 O\n0.384796 0.271867 0.524318 O\n0.390803 0.449227 0.992659 O\n0.890803 0.550773 0.007341 O\n0.884796 0.728133 0.475682 O\n0.121961 0.541328 0.420219 O\n0.338395 0.757963 0.149888 O\n0.471334 0.802595 0.556977 O\n0.971334 0.197405 0.443023 O\n0.614504 0.746906 0.029902 O\n0.558440 0.886088 0.352541 O\n0.720283 0.444023 0.931283 O\n0.725613 0.971859 0.779245 O\n0.996311 0.475999 0.707813 O\n",
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{
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"structure_string": "Ti8 H24 C8 O40\n1.0\n5.475782 -7.987070 0.000000\n5.475782 7.987070 0.000000\n0.000000 0.000000 9.457157\nTi H C O\n8 24 8 40\ndirect\n0.672008 0.040416 0.099333 Ti\n0.959584 0.327992 0.900667 Ti\n0.459584 0.827992 0.599333 Ti\n0.172008 0.540416 0.400667 Ti\n0.327992 0.959584 0.900667 Ti\n0.040416 0.672008 0.099333 Ti\n0.540416 0.172008 0.400667 Ti\n0.827992 0.459584 0.599333 Ti\n0.571625 0.790089 0.285783 H\n0.209911 0.428375 0.714217 H\n0.709911 0.928375 0.785783 H\n0.071625 0.290089 0.214217 H\n0.428375 0.209911 0.714217 H\n0.790089 0.571625 0.285783 H\n0.290089 0.071625 0.214217 H\n0.928375 0.709911 0.785783 H\n0.483585 0.750677 0.133677 H\n0.249323 0.516415 0.866323 H\n0.749323 0.016415 0.633677 H\n0.983585 0.250677 0.366323 H\n0.516415 0.249323 0.866323 H\n0.750677 0.483585 0.133677 H\n0.250677 0.983585 0.366323 H\n0.016415 0.749323 0.633677 H\n0.886802 0.030186 0.428937 H\n0.969814 0.113198 0.571063 H\n0.469814 0.613198 0.928937 H\n0.386802 0.530186 0.071063 H\n0.113198 0.969814 0.571063 H\n0.030186 0.886802 0.428937 H\n0.530186 0.386802 0.071063 H\n0.613198 0.469814 0.928937 H\n0.895320 0.895320 0.162878 C\n0.104680 0.104680 0.837122 C\n0.604680 0.604680 0.662878 C\n0.395320 0.395320 0.337122 C\n0.836657 0.836657 0.014665 C\n0.163343 0.163343 0.985335 C\n0.663343 0.663343 0.514665 C\n0.336657 0.336657 0.485335 C\n0.847386 0.988616 0.217935 O\n0.011384 0.152614 0.782065 O\n0.511384 0.652614 0.717935 O\n0.347386 0.488616 0.282065 O\n0.152614 0.011384 0.782065 O\n0.988616 0.847386 0.217935 O\n0.488616 0.347386 0.282065 O\n0.652614 0.511384 0.717935 O\n0.744921 0.887089 0.960314 O\n0.112911 0.255079 0.039686 O\n0.612911 0.755079 0.460314 O\n0.244921 0.387089 0.539686 O\n0.255079 0.112911 0.039686 O\n0.887089 0.744921 0.960314 O\n0.387089 0.244921 0.539686 O\n0.755079 0.612911 0.460314 O\n0.644043 0.144043 0.250000 O\n0.855957 0.355957 0.750000 O\n0.355957 0.855957 0.750000 O\n0.144043 0.644043 0.250000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.812005 0.187995 0.000000 O\n0.312005 0.687995 0.500000 O\n0.187995 0.812005 0.000000 O\n0.687995 0.312005 0.500000 O\n0.554162 0.828238 0.193513 O\n0.171762 0.445838 0.806487 O\n0.671762 0.945838 0.693513 O\n0.054162 0.328238 0.306487 O\n0.445838 0.171762 0.806487 O\n0.828238 0.554162 0.193513 O\n0.328238 0.054162 0.306487 O\n0.945838 0.671762 0.693513 O\n0.893681 0.106319 0.500000 O\n0.393681 0.606319 0.000000 O\n0.106319 0.893681 0.500000 O\n0.606319 0.393681 0.000000 O\n",
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"elements": [
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],
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"density": 2.294788053037147,
"density_atomic": 0.09670874600053089,
"volume": 827.2261125127279,
"volume_molar": 6.227090112374055,
"formula_full": "Ti8 H24 C8 O40",
"formula_reduced": "TiH3CO5",
"formula_anonymous": "ABC3D5",
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"updated_at": "2021-11-28T01:36:12.092000Z",
"spacegroup": 64
},
{
"id": "mp-1174599",
"created_at": "2022-09-04T14:43:08.160854Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.920353 0.000000 0.000000\n-1.593227 6.347958 0.000000\n-2.850552 -2.652645 6.681537\nLi Mn Co O\n8 2 4 14\ndirect\n0.634697 0.142910 0.709553 Li\n0.799851 0.287465 0.438989 Li\n0.357725 0.853798 0.287534 Li\n0.496601 0.000790 0.993692 Li\n0.069772 0.567050 0.851831 Li\n0.215322 0.725070 0.574648 Li\n0.925668 0.427037 0.142533 Li\n0.147246 0.142391 0.715639 Li\n0.000420 0.001775 0.997961 Mn\n0.425732 0.423553 0.139542 Mn\n0.283409 0.280781 0.434939 Co\n0.553405 0.561133 0.849004 Co\n0.724490 0.718409 0.576671 Co\n0.855941 0.860111 0.291616 Co\n0.058851 0.278963 0.945720 O\n0.202777 0.444778 0.648074 O\n0.750822 0.977141 0.487731 O\n0.907111 0.132254 0.208187 O\n0.464931 0.692884 0.075976 O\n0.637470 0.867840 0.798791 O\n0.334413 0.550383 0.350640 O\n0.244620 0.010065 0.489046 O\n0.369949 0.147864 0.197209 O\n0.946704 0.734839 0.069633 O\n0.090022 0.861965 0.796545 O\n0.672165 0.437020 0.639196 O\n0.794683 0.564720 0.345064 O\n0.535203 0.307012 0.944036 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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"updated_at": "2021-11-28T01:36:00.715000Z",
"spacegroup": 1
},
{
"id": "mp-1208981",
"created_at": "2022-09-04T14:43:07.330762Z",
"structure_string": "Sm3 Si6 Pd20\n1.0\n0.000000 6.192274 6.192274\n6.192274 0.000000 6.192274\n6.192274 6.192274 0.000000\nSm Si Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Sm\n0.732917 0.267083 0.267083 Si\n0.267083 0.732917 0.732917 Si\n0.267083 0.732917 0.267083 Si\n0.732917 0.267083 0.732917 Si\n0.267083 0.267083 0.732917 Si\n0.732917 0.732917 0.267083 Si\n0.384526 0.384526 0.384526 Pd\n0.615474 0.615474 0.615474 Pd\n0.384526 0.384526 0.846421 Pd\n0.384526 0.846421 0.384526 Pd\n0.615474 0.615474 0.153579 Pd\n0.615474 0.153579 0.615474 Pd\n0.846421 0.384526 0.384526 Pd\n0.153579 0.615474 0.615474 Pd\n0.346319 0.000000 0.000000 Pd\n0.653681 0.000000 0.000000 Pd\n0.000000 0.346319 0.653681 Pd\n0.000000 0.653681 0.346319 Pd\n0.000000 0.346319 0.000000 Pd\n0.653681 0.000000 0.346319 Pd\n0.000000 0.653681 0.000000 Pd\n0.346319 0.000000 0.653681 Pd\n0.000000 0.000000 0.346319 Pd\n0.000000 0.000000 0.653681 Pd\n0.653681 0.346319 0.000000 Pd\n0.346319 0.653681 0.000000 Pd\n",
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"density": 9.609133536061838,
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"formula_full": "Sm3 Si6 Pd20",
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}
]
}