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{
"id": "mp-1227454",
"created_at": "2022-09-04T14:45:28.235449Z",
"structure_string": "Ca6 P19 Rh30\n1.0\n7.838988 -13.577525 0.000000\n7.838988 13.577525 0.000000\n0.000000 0.000000 3.832162\nCa P Rh\n6 19 30\ndirect\n0.429712 0.369536 0.250160 Ca\n0.939824 0.570288 0.250160 Ca\n0.630464 0.060176 0.250160 Ca\n0.237125 0.963422 0.750111 Ca\n0.726297 0.762875 0.750111 Ca\n0.036578 0.273703 0.750111 Ca\n0.589963 0.782387 0.246454 P\n0.192424 0.410037 0.246454 P\n0.217613 0.807576 0.246454 P\n0.076986 0.550126 0.752291 P\n0.473139 0.923014 0.752291 P\n0.449874 0.526861 0.752291 P\n0.704304 0.604635 0.249244 P\n0.900331 0.295696 0.249244 P\n0.395365 0.099669 0.249244 P\n0.962449 0.728872 0.750398 P\n0.766423 0.037551 0.750398 P\n0.271128 0.233577 0.750398 P\n0.102516 0.984171 0.250471 P\n0.881655 0.897484 0.250471 P\n0.015829 0.118345 0.250471 P\n0.564538 0.349351 0.749434 P\n0.784813 0.435462 0.749434 P\n0.650649 0.215187 0.749434 P\n0.333333 0.666667 0.420722 P\n0.562249 0.618527 0.246297 Rh\n0.056279 0.437751 0.246297 Rh\n0.381473 0.943721 0.246297 Rh\n0.103326 0.714433 0.752608 Rh\n0.611107 0.896674 0.752608 Rh\n0.285567 0.388893 0.752608 Rh\n0.556646 0.237929 0.249545 Rh\n0.681283 0.443354 0.249545 Rh\n0.762071 0.318717 0.249545 Rh\n0.109219 0.094303 0.750987 Rh\n0.985084 0.890781 0.750987 Rh\n0.905697 0.014916 0.750987 Rh\n0.356886 0.537540 0.251560 Rh\n0.180654 0.643114 0.251560 Rh\n0.462460 0.819346 0.251560 Rh\n0.310050 0.790616 0.742903 Rh\n0.480566 0.689950 0.742903 Rh\n0.209384 0.519434 0.742903 Rh\n0.749110 0.926418 0.250237 Rh\n0.177308 0.250890 0.250237 Rh\n0.073582 0.822692 0.250237 Rh\n0.917443 0.406857 0.749585 Rh\n0.489415 0.082557 0.749585 Rh\n0.593143 0.510585 0.749585 Rh\n0.259139 0.127374 0.251214 Rh\n0.868235 0.740861 0.251214 Rh\n0.872626 0.131765 0.251214 Rh\n0.407858 0.206997 0.748591 Rh\n0.799139 0.592142 0.748591 Rh\n0.793003 0.200861 0.748591 Rh\n",
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"spacegroup": 143
},
{
"id": "mp-1198032",
"created_at": "2022-09-04T14:40:14.553108Z",
"structure_string": "Cs4 Br8 F28\n1.0\n7.925172 0.000000 0.000000\n0.000000 8.336944 0.000000\n-7.792556 0.000000 12.346371\nCs Br F\n4 8 28\ndirect\n0.878563 0.918225 0.309163 Cs\n0.121437 0.418225 0.190837 Cs\n0.121437 0.081775 0.690837 Cs\n0.878563 0.581775 0.809163 Cs\n0.240162 0.922693 0.120694 Br\n0.759838 0.422693 0.379306 Br\n0.759838 0.077307 0.879306 Br\n0.240162 0.577307 0.620694 Br\n0.517734 0.722643 0.983004 Br\n0.482266 0.222643 0.516996 Br\n0.482266 0.277357 0.016996 Br\n0.517734 0.777357 0.483004 Br\n0.383160 0.108967 0.198011 F\n0.616840 0.608967 0.301989 F\n0.616840 0.891033 0.801989 F\n0.383160 0.391033 0.698011 F\n0.087702 0.735002 0.045118 F\n0.912298 0.235002 0.454882 F\n0.912298 0.264998 0.954882 F\n0.087702 0.764998 0.545118 F\n0.051560 0.972825 0.153326 F\n0.948440 0.472825 0.346674 F\n0.948440 0.027175 0.846674 F\n0.051560 0.527175 0.653326 F\n0.461834 0.878372 0.081984 F\n0.538166 0.378372 0.418016 F\n0.538166 0.121628 0.918016 F\n0.461834 0.621628 0.581984 F\n0.274547 0.774824 0.850373 F\n0.725453 0.274824 0.649627 F\n0.725453 0.225176 0.149627 F\n0.274547 0.725176 0.350373 F\n0.582839 0.589914 0.906329 F\n0.417161 0.089914 0.593671 F\n0.417161 0.410086 0.093671 F\n0.582839 0.910086 0.406329 F\n0.762853 0.660618 0.110106 F\n0.237147 0.160618 0.389894 F\n0.237147 0.339382 0.889894 F\n0.762853 0.839382 0.610106 F\n",
"nsites": 40,
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"elements": [
"Cs",
"Br",
"F"
],
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"volume": 815.7459079021496,
"volume_molar": 12.281341704451853,
"formula_full": "Cs4 Br8 F28",
"formula_reduced": "CsBr2F7",
"formula_anonymous": "AB2C7",
"energy": -138.12306843,
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"spacegroup": 14
},
{
"id": "mp-1215103",
"created_at": "2022-09-04T14:48:00.344352Z",
"structure_string": "Ag2 H24 C12 N26 O6\n1.0\n9.243714 0.774044 1.655992\n4.162322 9.085452 4.151051\n-0.068265 -0.149112 10.032669\nAg H C N O\n2 24 12 26 6\ndirect\n0.364668 0.863257 0.044448 Ag\n0.635332 0.136743 0.955552 Ag\n0.425173 0.718908 0.329739 H\n0.574827 0.281092 0.670261 H\n0.708113 0.996344 0.242275 H\n0.291887 0.003656 0.757725 H\n0.698583 0.039914 0.396425 H\n0.301417 0.960086 0.603575 H\n0.572007 0.242385 0.514806 H\n0.427993 0.757615 0.485194 H\n0.065850 0.100507 0.947857 H\n0.934150 0.899493 0.052143 H\n0.133757 0.618987 0.309444 H\n0.866243 0.381013 0.690556 H\n0.059889 0.612794 0.641454 H\n0.940111 0.387206 0.358546 H\n0.088979 0.725146 0.032149 H\n0.911021 0.274854 0.967851 H\n0.796617 0.434049 0.129826 H\n0.203383 0.565951 0.870174 H\n0.660268 0.612468 0.148004 H\n0.339732 0.387533 0.851996 H\n0.084606 0.248863 0.496795 H\n0.915394 0.751137 0.503205 H\n0.266667 0.477749 0.450698 H\n0.733333 0.522251 0.549302 H\n0.332158 0.442665 0.258731 C\n0.667842 0.557335 0.741269 C\n0.739260 0.062838 0.674677 C\n0.260740 0.937162 0.325323 C\n0.536153 0.216863 0.234564 C\n0.463847 0.783137 0.765436 C\n0.072591 0.122241 0.139676 C\n0.927409 0.877759 0.860324 C\n0.357810 0.407773 0.043698 C\n0.642190 0.592227 0.956302 C\n0.078439 0.173968 0.338398 C\n0.921561 0.826032 0.661602 C\n0.201892 0.031276 0.402588 N\n0.798108 0.968724 0.597412 N\n0.023899 0.275414 0.407016 N\n0.976101 0.724586 0.592984 N\n0.238152 0.266286 0.739826 N\n0.761848 0.733714 0.260174 N\n0.662796 0.076219 0.291433 N\n0.337204 0.923781 0.708567 N\n0.692629 0.539380 0.093043 N\n0.307371 0.460620 0.906957 N\n0.003383 0.222235 0.211142 N\n0.996617 0.777765 0.788858 N\n0.001871 0.163604 0.013151 N\n0.998129 0.836396 0.986849 N\n0.208336 0.980812 0.187987 N\n0.791664 0.019188 0.812013 N\n0.622445 0.207926 0.613824 N\n0.377555 0.792074 0.386176 N\n0.462410 0.304047 0.319404 N\n0.537590 0.695953 0.680596 N\n0.489575 0.264085 0.094916 N\n0.510425 0.735915 0.905084 N\n0.275974 0.501049 0.122216 N\n0.724026 0.498951 0.877784 N\n0.250413 0.531560 0.342618 N\n0.749587 0.468440 0.657382 N\n0.240082 0.391583 0.676822 O\n0.759918 0.608417 0.323178 O\n0.336665 0.165912 0.844388 O\n0.663335 0.834088 0.155612 O\n0.137530 0.242440 0.697280 O\n0.862470 0.757560 0.302720 O\n",
"nsites": 70,
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"elements": [
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"N",
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],
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"density_atomic": 0.08581008540196926,
"volume": 815.7549275483365,
"volume_molar": 7.017987141942406,
"formula_full": "Ag2 H24 C12 N26 O6",
"formula_reduced": "AgH12C6N13O3",
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"energy": -473.74881251,
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"updated_at": "2021-11-28T01:38:24.618000Z",
"spacegroup": 2
},
{
"id": "mp-1197055",
"created_at": "2022-09-04T14:44:10.507878Z",
"structure_string": "Cd2 H24 C8 I4 N8 O8\n1.0\n-6.706362 0.000000 -4.329453\n6.706362 0.000000 -4.329453\n0.000000 -14.048134 4.329453\nCd H C I N O\n2 24 8 4 8 8\ndirect\n0.806708 0.306708 0.500000 Cd\n0.556708 0.556708 0.000000 Cd\n0.482490 0.996011 0.735211 H\n0.260800 0.747278 0.264789 H\n0.246011 0.232490 0.235211 H\n0.997278 0.010800 0.764789 H\n0.702268 0.062790 0.810871 H\n0.251919 0.891397 0.189129 H\n0.312790 0.452268 0.310871 H\n0.141397 0.001919 0.689129 H\n0.386265 0.628045 0.515249 H\n0.112796 0.871016 0.484751 H\n0.878045 0.136265 0.015249 H\n0.121016 0.862796 0.984751 H\n0.532514 0.800348 0.464645 H\n0.335703 0.067869 0.535355 H\n0.050348 0.282514 0.964645 H\n0.317869 0.085703 0.035355 H\n0.868172 0.211321 0.708081 H\n0.503239 0.160091 0.291919 H\n0.461321 0.618172 0.208081 H\n0.410091 0.253239 0.791919 H\n0.735182 0.665151 0.453172 H\n0.211979 0.282010 0.546828 H\n0.915151 0.485182 0.953172 H\n0.532010 0.961979 0.046828 H\n0.711539 0.146526 0.686091 C\n0.460435 0.025448 0.313909 C\n0.396526 0.461539 0.186091 C\n0.275448 0.210435 0.813909 C\n0.612561 0.592346 0.482123 C\n0.110223 0.130439 0.517877 C\n0.842346 0.362561 0.982123 C\n0.380439 0.860223 0.017877 C\n0.114608 0.583092 0.653731 I\n0.929361 0.460877 0.346269 I\n0.833092 0.864608 0.153731 I\n0.710877 0.679361 0.846269 I\n0.626156 0.071724 0.751030 N\n0.320694 0.875127 0.248970 N\n0.321724 0.376156 0.251030 N\n0.125127 0.070694 0.748970 N\n0.498077 0.676149 0.484832 N\n0.191317 0.013245 0.515168 N\n0.926149 0.248077 0.984832 N\n0.263245 0.941317 0.015168 N\n0.626181 0.146754 0.607189 O\n0.539565 0.018992 0.392811 O\n0.396754 0.376181 0.107189 O\n0.268992 0.289565 0.892811 O\n0.584110 0.442258 0.507170 O\n0.935088 0.076939 0.492830 O\n0.692258 0.334110 0.007170 O\n0.326939 0.685088 0.992830 O\n",
"nsites": 54,
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"elements": [
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"C",
"I",
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],
"chemical_system": "C-Cd-H-I-N-O",
"density": 2.224370629186535,
"density_atomic": 0.0661949870151399,
"volume": 815.7717439788801,
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"formula_full": "Cd2 H24 C8 I4 N8 O8",
"formula_reduced": "CdH12C4I2(NO)4",
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"energy": -307.42318478,
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"spacegroup": 43
},
{
"id": "mp-558202",
"created_at": "2022-09-04T14:43:51.530870Z",
"structure_string": "Fe4 Cu6 Se12 O36\n1.0\n7.699037 0.000000 -0.754964\n0.000000 8.387313 0.000000\n-0.088356 0.000000 12.642125\nFe Cu Se O\n4 6 12 36\ndirect\n0.865149 0.994824 0.175808 Fe\n0.365149 0.505176 0.175808 Fe\n0.634851 0.494824 0.824192 Fe\n0.134851 0.005176 0.824192 Fe\n0.633294 0.372953 0.381448 Cu\n0.866706 0.872953 0.618552 Cu\n0.133294 0.127047 0.381448 Cu\n0.500000 0.000000 0.500000 Cu\n0.366706 0.627047 0.618552 Cu\n0.000000 0.500000 0.500000 Cu\n0.191090 0.190915 0.606463 Se\n0.691090 0.309085 0.606463 Se\n0.135560 0.801413 0.043804 Se\n0.364440 0.301413 0.956196 Se\n0.444396 0.100186 0.216987 Se\n0.864440 0.198587 0.956196 Se\n0.308910 0.690915 0.393537 Se\n0.808910 0.809085 0.393537 Se\n0.635560 0.698587 0.043804 Se\n0.944396 0.399814 0.216987 Se\n0.055604 0.600186 0.783013 Se\n0.555604 0.899814 0.783013 Se\n0.450422 0.768809 0.502560 O\n0.549578 0.231191 0.497440 O\n0.960452 0.903036 0.326531 O\n0.306539 0.730017 0.130021 O\n0.250253 0.041535 0.515791 O\n0.157481 0.532466 0.676726 O\n0.589371 0.527832 0.112925 O\n0.410629 0.472168 0.887075 O\n0.049578 0.268809 0.497440 O\n0.089371 0.972168 0.112925 O\n0.193461 0.230017 0.869980 O\n0.487476 0.302675 0.254091 O\n0.012524 0.802675 0.745909 O\n0.855714 0.515478 0.747416 O\n0.251800 0.884090 0.945573 O\n0.750253 0.458465 0.515791 O\n0.806539 0.769983 0.130021 O\n0.248200 0.384090 0.054427 O\n0.657481 0.967534 0.676726 O\n0.249747 0.541535 0.484209 O\n0.748200 0.115910 0.054427 O\n0.950422 0.731191 0.502560 O\n0.144286 0.484522 0.252584 O\n0.842519 0.467534 0.323274 O\n0.342519 0.032466 0.323274 O\n0.693461 0.269983 0.869980 O\n0.749747 0.958465 0.484209 O\n0.039548 0.096964 0.673469 O\n0.751800 0.615910 0.945573 O\n0.512524 0.697325 0.745909 O\n0.987476 0.197325 0.254091 O\n0.460452 0.596964 0.326531 O\n0.910629 0.027832 0.887075 O\n0.644286 0.015478 0.252584 O\n0.539548 0.403036 0.673469 O\n0.355714 0.984522 0.747416 O\n",
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"volume": 815.79604611239,
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"formula_full": "Fe4 Cu6 Se12 O36",
"formula_reduced": "Fe2Cu3(SeO3)6",
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"energy": -351.12615584,
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"spacegroup": 14
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{
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"structure_string": "Mn20 Si12 N36\n1.0\n7.562705 0.688141 0.000000\n-7.401463 6.904094 0.000000\n0.000000 0.000000 14.238629\nMn Si N\n20 12 36\ndirect\n0.000000 0.499134 0.833014 Mn\n0.000000 0.500866 0.166986 Mn\n0.000000 0.000866 0.333014 Mn\n0.000000 0.999134 0.666986 Mn\n0.341663 0.996544 0.838826 Mn\n0.341663 0.345120 0.161174 Mn\n0.341663 0.845120 0.338826 Mn\n0.341663 0.496544 0.661174 Mn\n0.658337 0.003456 0.161174 Mn\n0.658337 0.654880 0.838826 Mn\n0.658337 0.154880 0.661174 Mn\n0.658337 0.503456 0.338826 Mn\n0.000000 0.439725 0.583416 Mn\n0.000000 0.560275 0.416584 Mn\n0.000000 0.060275 0.083416 Mn\n0.000000 0.939725 0.916584 Mn\n0.398695 0.199348 0.000000 Mn\n0.398695 0.699348 0.500000 Mn\n0.601305 0.800652 0.000000 Mn\n0.601305 0.300652 0.500000 Mn\n0.000000 0.717779 0.006703 Si\n0.000000 0.282221 0.993297 Si\n0.000000 0.782221 0.506703 Si\n0.000000 0.217779 0.493297 Si\n0.000000 0.240711 0.774083 Si\n0.000000 0.759289 0.225917 Si\n0.000000 0.259289 0.274083 Si\n0.000000 0.740711 0.725917 Si\n0.500000 0.819260 0.750000 Si\n0.500000 0.680740 0.250000 Si\n0.500000 0.180740 0.250000 Si\n0.500000 0.319260 0.750000 Si\n0.000000 0.394107 0.713736 N\n0.000000 0.605893 0.286264 N\n0.000000 0.105893 0.213736 N\n0.000000 0.894107 0.786264 N\n0.000000 0.314552 0.879051 N\n0.000000 0.685448 0.120949 N\n0.000000 0.185448 0.379051 N\n0.000000 0.814552 0.620949 N\n0.000000 0.545724 0.965296 N\n0.000000 0.454276 0.034704 N\n0.000000 0.954276 0.465296 N\n0.000000 0.045724 0.534704 N\n0.757872 0.538308 0.769777 N\n0.757872 0.219564 0.230223 N\n0.757872 0.719564 0.269777 N\n0.757872 0.038308 0.730223 N\n0.242128 0.461692 0.230223 N\n0.242128 0.780436 0.769777 N\n0.242128 0.280436 0.730223 N\n0.242128 0.961692 0.269777 N\n0.491125 0.230986 0.857829 N\n0.491125 0.260139 0.142171 N\n0.491125 0.760139 0.357829 N\n0.491125 0.730986 0.642171 N\n0.508875 0.769014 0.142171 N\n0.508875 0.739861 0.857829 N\n0.508875 0.239861 0.642171 N\n0.508875 0.269014 0.357829 N\n0.235885 0.936860 0.968211 N\n0.235885 0.299024 0.031789 N\n0.235885 0.799024 0.468211 N\n0.235885 0.436860 0.531789 N\n0.764115 0.063140 0.031789 N\n0.764115 0.700976 0.968211 N\n0.764115 0.200976 0.531789 N\n0.764115 0.563140 0.468211 N\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mn",
"Si",
"N"
],
"chemical_system": "Mn-N-Si",
"density": 3.9480460234606665,
"density_atomic": 0.08333625911990265,
"volume": 815.9713517037388,
"volume_molar": 7.226315200128502,
"formula_full": "Mn20 Si12 N36",
"formula_reduced": "Mn5(SiN3)3",
"formula_anonymous": "A3B5C9",
"energy": -570.8042375,
"energy_per_atom": -8.394179963235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.8082375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9523159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.609000Z",
"spacegroup": 64
},
{
"id": "mp-1095941",
"created_at": "2022-09-04T14:41:37.062907Z",
"structure_string": "Zr2 Tc1 Ru1\n1.0\n-4.603117 5.623677 7.880384\n4.603117 -5.623677 7.880384\n4.603117 5.623677 -7.880384\nZr Tc Ru\n2 1 1\ndirect\n0.000000 0.251449 0.251449 Zr\n0.000000 0.748551 0.748551 Zr\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Tc",
"Ru"
],
"chemical_system": "Ru-Tc-Zr",
"density": 0.7763979426445704,
"density_atomic": 0.004902078222255086,
"volume": 815.9804512788647,
"volume_molar": 122.84872837524115,
"formula_full": "Zr2 Tc1 Ru1",
"formula_reduced": "Zr2TcRu",
"formula_anonymous": "ABC2",
"energy": -23.37154453,
"energy_per_atom": -5.8428861325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.37154453,
"band_gap": 0.1080999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0000592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.331000Z",
"spacegroup": 71
}
]
}