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{
"id": "mp-1202355",
"created_at": "2022-09-04T14:40:22.618896Z",
"structure_string": "Cs4 Cr4 H96 Se8 O80\n1.0\n12.711585 0.000001 0.000013\n0.000001 12.711566 0.000007\n0.000013 0.000007 12.711584\nCs Cr H Se O\n4 4 96 8 80\ndirect\n0.500002 0.500002 0.999994 Cs\n0.500004 0.999995 0.499995 Cs\n0.000001 0.499999 0.499997 Cs\n0.000003 0.999996 0.999996 Cs\n0.000163 0.000161 0.500403 Cr\n0.999658 0.499951 0.000491 Cr\n0.499962 0.000273 0.000187 Cr\n0.499613 0.499787 0.499928 Cr\n0.381285 0.333015 0.215553 H\n0.618725 0.833014 0.284433 H\n0.118723 0.666983 0.715554 H\n0.881286 0.166983 0.784433 H\n0.215564 0.381277 0.333008 H\n0.284443 0.618716 0.833011 H\n0.715563 0.118719 0.666979 H\n0.784442 0.881281 0.166977 H\n0.333019 0.215560 0.381272 H\n0.833019 0.284439 0.618712 H\n0.666987 0.715559 0.118711 H\n0.166988 0.784439 0.881273 H\n0.618724 0.666982 0.784432 H\n0.381283 0.166982 0.715552 H\n0.881282 0.333014 0.284433 H\n0.118723 0.833016 0.215555 H\n0.784442 0.618715 0.666975 H\n0.715564 0.381278 0.166979 H\n0.284443 0.881279 0.333009 H\n0.215564 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0.807266 H\n0.029776 0.075962 0.307265 H\n0.970224 0.575976 0.192729 H\n0.529779 0.424028 0.692724 H\n0.807274 0.470223 0.924014 H\n0.307271 0.029774 0.075966 H\n0.192741 0.970222 0.575967 H\n0.692731 0.529772 0.424028 H\n0.075979 0.192737 0.529768 H\n0.924032 0.692729 0.970217 H\n0.424039 0.807271 0.029770 H\n0.575980 0.307270 0.470215 H\n0.529782 0.075970 0.192727 H\n0.970228 0.924021 0.692726 H\n0.029778 0.424037 0.807270 H\n0.470226 0.575975 0.307261 H\n0.192737 0.529772 0.075960 H\n0.692732 0.970223 0.924021 H\n0.807279 0.029775 0.424023 H\n0.307272 0.470223 0.575969 H\n0.051842 0.793922 0.476684 H\n0.948163 0.293914 0.023308 H\n0.448158 0.206082 0.976678 H\n0.551847 0.706075 0.523305 H\n0.476692 0.051835 0.793914 H\n0.023318 0.948163 0.293922 H\n0.976691 0.448147 0.206084 H\n0.523316 0.551842 0.706070 H\n0.793918 0.476687 0.051835 H\n0.293923 0.023310 0.948150 H\n0.206084 0.976684 0.448146 H\n0.706078 0.523310 0.551830 H\n0.948156 0.206082 0.523308 H\n0.051846 0.706074 0.976681 H\n0.551842 0.793922 0.023305 H\n0.448162 0.293914 0.476680 H\n0.523319 0.948149 0.206074 H\n0.976690 0.051847 0.706081 H\n0.023313 0.551833 0.793922 H\n0.476694 0.448158 0.293910 H\n0.206078 0.523312 0.948150 H\n0.706085 0.976686 0.051834 H\n0.793922 0.023310 0.551829 H\n0.293919 0.476685 0.448147 H\n0.314702 0.685301 0.185296 Se\n0.685312 0.185298 0.314691 Se\n0.185301 0.314695 0.685301 Se\n0.814695 0.814695 0.814693 Se\n0.685306 0.314697 0.814684 Se\n0.314705 0.814692 0.685296 Se\n0.814691 0.685301 0.314697 Se\n0.185305 0.185302 0.185296 Se\n0.238294 0.761708 0.261701 O\n0.761713 0.261709 0.238283 O\n0.261714 0.238292 0.761700 O\n0.738296 0.738293 0.738287 O\n0.761712 0.238287 0.738281 O\n0.238297 0.738293 0.761700 O\n0.738297 0.761707 0.238284 O\n0.261715 0.261710 0.261703 O\n0.265425 0.563011 0.179427 O\n0.734583 0.063009 0.320565 O\n0.234588 0.436987 0.679413 O\n0.765421 0.936992 0.820563 O\n0.179432 0.265415 0.563002 O\n0.320578 0.734580 0.063009 O\n0.679435 0.234584 0.436984 O\n0.820572 0.765412 0.936984 O\n0.563013 0.179430 0.265406 O\n0.063017 0.320569 0.734568 O\n0.436994 0.679422 0.234578 O\n0.936997 0.820570 0.765413 O\n0.734588 0.436986 0.820568 O\n0.265422 0.936992 0.679417 O\n0.765417 0.563009 0.320568 O\n0.234587 0.063008 0.179422 O\n0.820567 0.734577 0.436982 O\n0.679429 0.265417 0.936985 O\n0.320575 0.765415 0.563001 O\n0.179432 0.234584 0.063003 O\n0.436991 0.820572 0.734576 O\n0.936994 0.679419 0.265409 O\n0.563012 0.320573 0.765411 O\n0.063018 0.179429 0.234572 O\n0.454229 0.359648 0.210136 O\n0.545782 0.859649 0.289852 O\n0.045784 0.640357 0.710133 O\n0.954230 0.140351 0.789850 O\n0.210144 0.454220 0.359642 O\n0.289862 0.545776 0.859644 O\n0.710145 0.045778 0.640345 O\n0.789862 0.954222 0.140349 O\n0.359649 0.210139 0.454216 O\n0.859654 0.289853 0.545770 O\n0.640357 0.710135 0.045770 O\n0.140353 0.789862 0.954215 O\n0.545782 0.640347 0.789851 O\n0.454224 0.140354 0.710130 O\n0.954226 0.359652 0.289851 O\n0.045783 0.859642 0.210129 O\n0.789864 0.545775 0.640348 O\n0.710146 0.454220 0.140345 O\n0.289864 0.954224 0.359645 O\n0.210145 0.045774 0.859643 O\n0.640360 0.789861 0.545769 O\n0.140359 0.710137 0.454217 O\n0.359653 0.289860 0.954214 O\n0.859653 0.210139 0.045771 O\n0.990447 0.842190 0.495375 O\n0.009559 0.342182 0.004625 O\n0.509566 0.157841 0.995372 O\n0.490429 0.657804 0.504611 O\n0.495389 0.990445 0.842183 O\n0.004630 0.009568 0.342205 O\n0.995378 0.509563 0.157852 O\n0.504621 0.490425 0.657809 O\n0.842156 0.495382 0.990442 O\n0.342180 0.004625 0.009567 O\n0.157839 0.995378 0.509570 O\n0.657800 0.504618 0.490429 O\n0.009576 0.157835 0.504616 O\n0.990426 0.657818 0.995376 O\n0.490441 0.842201 0.004616 O\n0.509556 0.342165 0.495371 O\n0.504628 0.009574 0.157827 O\n0.995383 0.990439 0.657846 O\n0.004615 0.490436 0.842211 O\n0.495379 0.509560 0.342167 O\n0.157807 0.504616 0.009574 O\n0.657826 0.995377 0.990438 O\n0.842200 0.004624 0.490441 O\n0.342161 0.495380 0.509555 O\n",
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"elements": [
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"Cr",
"H",
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"O"
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"chemical_system": "Cr-Cs-H-O-Se",
"density": 2.22160816217981,
"density_atomic": 0.09347657566227069,
"volume": 2053.9905173002144,
"volume_molar": 6.442406257753701,
"formula_full": "Cs4 Cr4 H96 Se8 O80",
"formula_reduced": "CsCrH24(SeO10)2",
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"updated_at": "2021-11-28T01:34:54.037000Z",
"spacegroup": 205
},
{
"id": "mp-706490",
"created_at": "2022-09-04T14:42:44.348993Z",
"structure_string": "Mo36 O104\n1.0\n8.219595 -0.000397 0.000106\n-4.110496 14.808133 -1.408590\n0.000256 0.014337 17.173153\nMo O\n36 104\ndirect\n0.770728 0.952475 0.083423 Mo\n0.539330 0.500167 0.751311 Mo\n0.654531 0.722463 0.162032 Mo\n0.292253 0.165148 0.134870 Mo\n0.377123 0.165257 0.631808 Mo\n0.461741 0.499978 0.248165 Mo\n0.730582 0.046845 0.917997 Mo\n0.229596 0.047067 0.917216 Mo\n0.039520 0.499551 0.748043 Mo\n0.483906 0.387757 0.043631 Mo\n0.874080 0.165111 0.634627 Mo\n0.432261 0.281122 0.340152 Mo\n0.594499 0.609981 0.453912 Mo\n0.149814 0.719341 0.159480 Mo\n0.128373 0.835520 0.365098 Mo\n0.095722 0.612723 0.457158 Mo\n0.406786 0.390141 0.545910 Mo\n0.818391 0.047923 0.417195 Mo\n0.984744 0.390600 0.046580 Mo\n0.067714 0.722337 0.662680 Mo\n0.181113 0.953118 0.583008 Mo\n0.569991 0.719478 0.660032 Mo\n0.961410 0.501191 0.252387 Mo\n0.271257 0.953545 0.082644 Mo\n0.906117 0.388416 0.543229 Mo\n0.517433 0.611039 0.956540 Mo\n0.933493 0.278514 0.337804 Mo\n0.707603 0.834618 0.865823 Mo\n0.345698 0.277966 0.837761 Mo\n0.790035 0.164955 0.131857 Mo\n0.212271 0.835002 0.868815 Mo\n0.623912 0.835527 0.368353 Mo\n0.850671 0.280737 0.840225 Mo\n0.683084 0.953089 0.582470 Mo\n0.016082 0.609630 0.953553 Mo\n0.317297 0.047868 0.418170 Mo\n0.690503 0.376293 0.531198 O\n0.844113 0.212140 0.733721 O\n0.280171 0.079302 0.530405 O\n0.502753 0.559568 0.853776 O\n0.935557 0.328148 0.938995 O\n0.049657 0.614961 0.705022 O\n0.368793 0.212676 0.234002 O\n0.720882 0.920679 0.969468 O\n0.836088 0.213578 0.232887 O\n0.058644 0.559875 0.354192 O\n0.339269 0.155043 0.378356 O\n0.722770 0.961198 0.833877 O\n0.471719 0.954870 0.575825 O\n0.751621 0.504273 0.762497 O\n0.326422 0.153334 0.877519 O\n0.246739 0.494000 0.736414 O\n0.687566 0.376143 0.031283 O\n0.607962 0.671530 0.561358 O\n0.055859 0.560821 0.853700 O\n0.375097 0.267105 0.084353 O\n0.981612 0.949782 0.083895 O\n0.447547 0.386236 0.294417 O\n0.864192 0.734724 0.674705 O\n0.644367 0.281307 0.346461 O\n0.568224 0.616061 0.205979 O\n0.426280 0.840833 0.878801 O\n0.062879 0.670808 0.061410 O\n0.944213 0.327576 0.439891 O\n0.555493 0.614540 0.705883 O\n0.942725 0.439735 0.646017 O\n0.111324 0.733873 0.415855 O\n0.031380 0.049593 0.416692 O\n0.772587 0.039489 0.166138 O\n0.619692 0.734890 0.418766 O\n0.505398 0.561403 0.354683 O\n0.128985 0.264045 0.826652 O\n0.798455 0.078154 0.030600 O\n0.871300 0.736975 0.173229 O\n0.204962 0.921934 0.970024 O\n0.056695 0.674388 0.560380 O\n0.584844 0.158590 0.621191 O\n0.718862 0.922081 0.469779 O\n0.360765 0.717592 0.152427 O\n0.278579 0.079038 0.031424 O\n0.384520 0.326594 0.939703 O\n0.313166 0.622105 0.968866 O\n0.517831 0.045317 0.925795 O\n0.630476 0.787942 0.766568 O\n0.921092 0.837309 0.861961 O\n0.200801 0.921796 0.469282 O\n0.500712 0.441159 0.146506 O\n0.999268 0.500360 0.500554 O\n0.484702 0.956488 0.075826 O\n0.310456 0.623079 0.470011 O\n0.892426 0.266706 0.583567 O\n0.754260 0.506872 0.263923 O\n0.248918 0.494378 0.236506 O\n0.804246 0.607440 0.444410 O\n0.059458 0.615362 0.206622 O\n0.968315 0.951877 0.582401 O\n0.944965 0.440073 0.145786 O\n0.430931 0.384715 0.794060 O\n0.276860 0.038625 0.167024 O\n0.940547 0.385441 0.794193 O\n0.357767 0.718834 0.653292 O\n0.638958 0.281290 0.846342 O\n0.801102 0.078893 0.531294 O\n0.084739 0.162417 0.638628 O\n0.381262 0.266178 0.582056 O\n0.528515 0.046230 0.425982 O\n0.762418 0.038398 0.666668 O\n0.623897 0.732587 0.916379 O\n0.239180 0.962380 0.333894 O\n0.576116 0.159623 0.122529 O\n0.229398 0.960292 0.834423 O\n0.917300 0.837914 0.361462 O\n0.266773 0.040072 0.665713 O\n0.803189 0.605414 0.944251 O\n0.000733 0.499450 0.999674 O\n0.503264 0.500364 0.499615 O\n0.395098 0.328357 0.438811 O\n0.382737 0.213353 0.733243 O\n0.197665 0.394086 0.554207 O\n0.887185 0.265717 0.081668 O\n0.619066 0.787320 0.267107 O\n0.816042 0.154057 0.878300 O\n0.416164 0.841957 0.378472 O\n0.115174 0.734522 0.919188 O\n0.951273 0.385207 0.294532 O\n0.662477 0.845487 0.621504 O\n0.197669 0.394423 0.055838 O\n0.669666 0.846298 0.122800 O\n0.171665 0.847235 0.623749 O\n0.500865 0.499917 0.999788 O\n0.732494 0.961054 0.334477 O\n0.186490 0.845269 0.120593 O\n0.137360 0.266260 0.327231 O\n0.494628 0.439865 0.645575 O\n0.017422 0.047396 0.917121 O\n0.078400 0.161696 0.138512 O\n0.617571 0.672773 0.060044 O\n0.158399 0.789236 0.265651 O\n0.167901 0.785971 0.767765 O\n0.826776 0.154366 0.377619 O\n",
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"elements": [
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],
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"density": 4.065379359931899,
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"volume": 2090.4001537295026,
"volume_molar": 8.991917121774788,
"formula_full": "Mo36 O104",
"formula_reduced": "Mo9O26",
"formula_anonymous": "A9B26",
"energy": -1175.79546706,
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"band_gap": 0.4984000000000002,
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"updated_at": "2021-11-28T01:35:54.550000Z",
"spacegroup": 15
},
{
"id": "mp-1076197",
"created_at": "2022-09-04T14:41:53.349105Z",
"structure_string": "Sr16 Ca16 Mn24 Fe8 O80\n1.0\n-0.000685 -0.010189 11.000553\n11.107525 -0.002078 -0.000431\n-5.556019 15.884647 -5.514081\nSr Ca Mn Fe O\n16 16 24 8 80\ndirect\n0.309959 0.559074 0.611469 Sr\n0.807840 0.056929 0.609356 Sr\n0.810654 0.558200 0.611188 Sr\n0.196045 0.439841 0.386023 Sr\n0.200352 0.443646 0.893448 Sr\n0.697072 0.440106 0.386011 Sr\n0.698732 0.938418 0.386316 Sr\n0.700747 0.941861 0.892871 Sr\n0.060378 0.300693 0.610519 Sr\n0.060155 0.802860 0.610522 Sr\n0.559306 0.303055 0.610780 Sr\n0.559349 0.801480 0.610290 Sr\n0.446303 0.196801 0.386543 Sr\n0.451784 0.199720 0.891257 Sr\n0.947059 0.195000 0.386080 Sr\n0.948675 0.200263 0.892172 Sr\n0.304298 0.061824 0.105440 Ca\n0.306014 0.058784 0.604736 Ca\n0.306307 0.565224 0.107107 Ca\n0.803186 0.062930 0.104829 Ca\n0.806870 0.562646 0.106431 Ca\n0.199875 0.936279 0.391949 Ca\n0.202762 0.937617 0.897874 Ca\n0.703359 0.440935 0.898669 Ca\n0.053257 0.292172 0.105649 Ca\n0.055712 0.792388 0.106205 Ca\n0.553976 0.292033 0.104092 Ca\n0.554811 0.791799 0.104067 Ca\n0.448718 0.703070 0.392373 Ca\n0.450524 0.707938 0.897275 Ca\n0.950164 0.704896 0.391900 Ca\n0.951413 0.708837 0.898655 Ca\n0.004536 0.998819 0.498385 Mn\n0.001921 0.499279 0.497490 Mn\n0.501793 0.498897 0.497149 Mn\n0.257449 0.251554 0.003419 Mn\n0.252321 0.248069 0.497772 Mn\n0.252281 0.748837 0.497586 Mn\n0.752884 0.249546 0.498646 Mn\n0.752581 0.747168 0.496742 Mn\n0.106169 0.088485 0.244398 Mn\n0.118515 0.094362 0.756283 Mn\n0.105575 0.599821 0.245456 Mn\n0.114125 0.604576 0.755821 Mn\n0.604439 0.088698 0.242487 Mn\n0.608659 0.100667 0.749782 Mn\n0.605244 0.594642 0.244521 Mn\n0.613248 0.597804 0.757459 Mn\n0.353179 0.407188 0.242709 Mn\n0.365936 0.405943 0.755038 Mn\n0.353385 0.897092 0.247027 Mn\n0.360350 0.903566 0.753447 Mn\n0.855816 0.406441 0.244742 Mn\n0.860698 0.411865 0.757756 Mn\n0.858967 0.895016 0.242854 Mn\n0.867973 0.901374 0.753625 Mn\n0.008709 0.001069 0.003624 Fe\n0.006899 0.501628 0.002989 Fe\n0.506608 0.001264 0.003222 Fe\n0.501811 0.998925 0.498167 Fe\n0.507059 0.501776 0.003017 Fe\n0.257045 0.752449 0.003256 Fe\n0.757690 0.253677 0.004826 Fe\n0.757219 0.750137 0.001922 Fe\n0.128282 0.118550 0.494350 O\n0.131667 0.123630 0.995440 O\n0.121479 0.624068 0.489816 O\n0.125082 0.625323 0.993835 O\n0.625251 0.123188 0.494906 O\n0.628126 0.125697 0.997785 O\n0.620810 0.622081 0.490811 O\n0.625198 0.620735 0.990101 O\n0.139014 0.379832 0.015787 O\n0.130343 0.375041 0.503439 O\n0.136827 0.880094 0.011603 O\n0.130455 0.876564 0.499628 O\n0.637563 0.383275 0.015174 O\n0.627861 0.375931 0.501011 O\n0.634736 0.878037 0.013205 O\n0.626211 0.871185 0.498568 O\n0.370925 0.118194 0.492892 O\n0.373336 0.120881 0.994042 O\n0.375655 0.622699 0.492089 O\n0.379244 0.624391 0.995312 O\n0.877109 0.121835 0.496759 O\n0.879365 0.122222 0.996306 O\n0.874526 0.623062 0.492323 O\n0.875564 0.618724 0.990321 O\n0.384668 0.382009 0.013562 O\n0.378985 0.376612 0.502016 O\n0.385826 0.884279 0.013607 O\n0.377235 0.877513 0.502923 O\n0.884689 0.384302 0.012170 O\n0.877692 0.375219 0.501743 O\n0.889220 0.882766 0.014979 O\n0.880744 0.874487 0.500400 O\n0.090872 0.092905 0.135515 O\n0.088180 0.077908 0.642107 O\n0.078008 0.594848 0.133383 O\n0.070953 0.582575 0.640074 O\n0.580855 0.095024 0.133826 O\n0.572606 0.077276 0.632328 O\n0.577157 0.595374 0.133491 O\n0.575504 0.578931 0.642273 O\n0.428917 0.415940 0.354856 O\n0.444069 0.414390 0.868969 O\n0.434731 0.916325 0.363258 O\n0.446752 0.914825 0.868920 O\n0.930260 0.416891 0.357579 O\n0.946084 0.413660 0.869361 O\n0.937222 0.914461 0.357648 O\n0.950242 0.911487 0.869660 O\n0.332928 0.293274 0.131900 O\n0.329923 0.304564 0.640942 O\n0.326602 0.790191 0.135701 O\n0.319609 0.803770 0.638830 O\n0.838569 0.293792 0.135465 O\n0.824857 0.315454 0.642913 O\n0.833844 0.784539 0.132437 O\n0.823637 0.806451 0.637323 O\n0.180856 0.188978 0.358114 O\n0.194359 0.204827 0.872019 O\n0.190085 0.696939 0.358827 O\n0.203386 0.708836 0.869320 O\n0.682083 0.183844 0.357256 O\n0.685719 0.206366 0.866250 O\n0.690227 0.687789 0.358046 O\n0.702687 0.705786 0.868552 O\n0.427495 0.059109 0.239606 O\n0.427191 0.066516 0.744425 O\n0.428269 0.577664 0.246980 O\n0.439628 0.579820 0.761149 O\n0.928145 0.061739 0.237623 O\n0.941731 0.067154 0.751674 O\n0.929512 0.577061 0.247607 O\n0.940838 0.579030 0.762581 O\n0.176041 0.428555 0.238663 O\n0.191761 0.439291 0.753007 O\n0.177050 0.918862 0.247055 O\n0.186806 0.927314 0.761520 O\n0.676130 0.425118 0.237495 O\n0.685633 0.430303 0.761335 O\n0.681234 0.922087 0.238123 O\n0.692324 0.941775 0.753395 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.35500302025415,
"density_atomic": 0.0742200430365589,
"volume": 1940.1767246223408,
"volume_molar": 8.113900927049647,
"formula_full": "Sr16 Ca16 Mn24 Fe8 O80",
"formula_reduced": "Sr2Ca2Mn3FeO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1101.80955559,
"energy_per_atom": -7.651455247152778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -988.76955559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 135.6918652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.003000Z",
"spacegroup": 1
},
{
"id": "mp-707938",
"created_at": "2022-09-04T14:48:25.623003Z",
"structure_string": "Mg4 H72 C16 S4 N32 O36\n1.0\n14.873091 0.000000 0.000000\n0.000000 9.420919 0.000000\n0.000000 8.768382 11.354827\nMg H C S N O\n4 72 16 4 32 36\ndirect\n0.824283 0.717386 0.161007 Mg\n0.675717 0.717386 0.661007 Mg\n0.175717 0.282614 0.838993 Mg\n0.324283 0.282614 0.338993 Mg\n0.995569 0.820482 0.111292 H\n0.504431 0.820482 0.611292 H\n0.004431 0.179518 0.888708 H\n0.495569 0.179518 0.388708 H\n0.978810 0.781803 0.019576 H\n0.521190 0.781803 0.519576 H\n0.021190 0.218197 0.980424 H\n0.478810 0.218197 0.480424 H\n0.664035 0.682282 0.911396 H\n0.835965 0.682282 0.411396 H\n0.335965 0.317718 0.088604 H\n0.164035 0.317718 0.588604 H\n0.689549 0.767174 0.984888 H\n0.810451 0.767174 0.484888 H\n0.310451 0.232826 0.015112 H\n0.189549 0.232826 0.515112 H\n0.738182 0.429772 0.961713 H\n0.761818 0.429772 0.461713 H\n0.261818 0.570228 0.038287 H\n0.238182 0.570228 0.538287 H\n0.826259 0.337836 0.065343 H\n0.673741 0.337836 0.565343 H\n0.173741 0.662164 0.934657 H\n0.326259 0.662164 0.434657 H\n0.070249 0.449507 0.420418 H\n0.429751 0.449507 0.920418 H\n0.929751 0.550493 0.579582 H\n0.570249 0.550493 0.079582 H\n0.017419 0.647002 0.304891 H\n0.482581 0.647002 0.804891 H\n0.982581 0.352998 0.695109 H\n0.517419 0.352998 0.195109 H\n0.985608 0.180525 0.546901 H\n0.514392 0.180525 0.046901 H\n0.014392 0.819475 0.453099 H\n0.485608 0.819475 0.953099 H\n0.877465 0.177429 0.503430 H\n0.622535 0.177429 0.003430 H\n0.122535 0.822571 0.496570 H\n0.377465 0.822571 0.996570 H\n0.809781 0.352001 0.847428 H\n0.690219 0.352001 0.347428 H\n0.190219 0.647999 0.152572 H\n0.309781 0.647999 0.652572 H\n0.856426 0.178067 0.982567 H\n0.643574 0.178067 0.482567 H\n0.143574 0.821933 0.017433 H\n0.356426 0.821933 0.517433 H\n0.697677 0.295703 0.763093 H\n0.802323 0.295703 0.263093 H\n0.302323 0.704297 0.236907 H\n0.197677 0.704297 0.736907 H\n0.659330 0.077635 0.830885 H\n0.840670 0.077635 0.330885 H\n0.340670 0.922365 0.169115 H\n0.159330 0.922365 0.669115 H\n0.610969 0.951299 0.254217 H\n0.889031 0.951299 0.754217 H\n0.389031 0.048701 0.745783 H\n0.110969 0.048701 0.245783 H\n0.720541 0.931592 0.218455 H\n0.779459 0.931592 0.718455 H\n0.279459 0.068408 0.781545 H\n0.220541 0.068408 0.281545 H\n0.506601 0.723827 0.309024 H\n0.993399 0.723827 0.809024 H\n0.493399 0.276173 0.690976 H\n0.006601 0.276173 0.190976 H\n0.538324 0.548868 0.304841 H\n0.961676 0.548868 0.804841 H\n0.461676 0.451132 0.695159 H\n0.038324 0.451132 0.195159 H\n0.756160 0.541860 0.045727 C\n0.743840 0.541860 0.545727 C\n0.243840 0.458140 0.954273 C\n0.256160 0.458140 0.454273 C\n0.936914 0.421929 0.392762 C\n0.563086 0.421929 0.892762 C\n0.063086 0.578071 0.607238 C\n0.436914 0.578071 0.107238 C\n0.762865 0.097195 0.917606 C\n0.737135 0.097195 0.417606 C\n0.237135 0.902805 0.082394 C\n0.262865 0.902805 0.582394 C\n0.637119 0.734111 0.254012 C\n0.862881 0.734111 0.754012 C\n0.362881 0.265889 0.745988 C\n0.137119 0.265889 0.245988 C\n0.937556 0.983688 0.204736 S\n0.562444 0.983688 0.704736 S\n0.062444 0.016312 0.795264 S\n0.437556 0.016312 0.295264 S\n0.684463 0.655465 0.988767 N\n0.815537 0.655465 0.488767 N\n0.315537 0.344535 0.011233 N\n0.184463 0.344535 0.511233 N\n0.772042 0.421247 0.026914 N\n0.727958 0.421247 0.526914 N\n0.227958 0.578753 0.973086 N\n0.272042 0.578753 0.473086 N\n0.015047 0.510815 0.367426 N\n0.484953 0.510815 0.867426 N\n0.984953 0.489185 0.632574 N\n0.515047 0.489185 0.132574 N\n0.935363 0.245824 0.485700 N\n0.564637 0.245824 0.985700 N\n0.064637 0.754176 0.514300 N\n0.435363 0.754176 0.014300 N\n0.816415 0.217389 0.913120 N\n0.683585 0.217389 0.413120 N\n0.183585 0.782611 0.086880 N\n0.316415 0.782611 0.586880 N\n0.706091 0.160705 0.826939 N\n0.793909 0.160705 0.326939 N\n0.293909 0.839295 0.173061 N\n0.206091 0.839295 0.673061 N\n0.654844 0.893452 0.232044 N\n0.845156 0.893452 0.732044 N\n0.345156 0.106548 0.767956 N\n0.154844 0.106548 0.267956 N\n0.553796 0.664556 0.291967 N\n0.946204 0.664556 0.791967 N\n0.446204 0.335444 0.708033 N\n0.053796 0.335444 0.208033 N\n0.938147 0.963578 0.315773 O\n0.561853 0.963578 0.815773 O\n0.061853 0.036422 0.684227 O\n0.438147 0.036422 0.184227 O\n0.856240 0.889983 0.203343 O\n0.643760 0.889983 0.703343 O\n0.143760 0.110017 0.796657 O\n0.356240 0.110017 0.296657 O\n0.933280 0.178842 0.101372 O\n0.566720 0.178842 0.601372 O\n0.066720 0.821158 0.898628 O\n0.433280 0.821158 0.398628 O\n0.020928 0.904620 0.195313 O\n0.479072 0.904620 0.695313 O\n0.979072 0.095380 0.804687 O\n0.520928 0.095380 0.304687 O\n0.959537 0.748115 0.096235 O\n0.540463 0.748115 0.596235 O\n0.040463 0.251885 0.903765 O\n0.459537 0.251885 0.403765 O\n0.802954 0.544638 0.118768 O\n0.697046 0.544638 0.618768 O\n0.197046 0.455362 0.881232 O\n0.302954 0.455362 0.381232 O\n0.865645 0.497792 0.331889 O\n0.634355 0.497792 0.831889 O\n0.134355 0.502208 0.668111 O\n0.365645 0.502208 0.168111 O\n0.765544 0.929940 0.003192 O\n0.734456 0.929940 0.503192 O\n0.234456 0.070060 0.996808 O\n0.265544 0.070060 0.496808 O\n0.696448 0.653391 0.238856 O\n0.803552 0.653391 0.738856 O\n0.303552 0.346609 0.761144 O\n0.196448 0.346609 0.261144 O\n",
"nsites": 164,
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"elements": [
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"H",
"C",
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"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-S",
"density": 1.5805897757893947,
"density_atomic": 0.10307867356294384,
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"volume_molar": 5.8422761487347294,
"formula_full": "Mg4 H72 C16 S4 N32 O36",
"formula_reduced": "MgH18C4SN8O9",
"formula_anonymous": "ABC4D8E9F18",
"energy": -1024.65354974,
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"energy_uncorrected": -988.36954974,
"band_gap": 5.0242,
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"updated_at": "2021-11-28T01:39:35.357000Z",
"spacegroup": 14
},
{
"id": "mp-1197746",
"created_at": "2022-09-04T14:42:49.927509Z",
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"updated_at": "2021-11-28T01:35:52.012000Z",
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},
{
"id": "mp-728422",
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"updated_at": "2021-11-28T01:35:32.411000Z",
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},
{
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{
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O\n0.712845 0.396698 0.607782 O\n0.712845 0.211084 0.603302 O\n0.212845 0.603302 0.392218 O\n0.712845 0.392218 0.788916 O\n0.212845 0.788916 0.396698 O\n0.212845 0.607782 0.211084 O\n0.991725 0.664608 0.677358 O\n0.991725 0.012751 0.335392 O\n0.491725 0.335392 0.322642 O\n0.991725 0.322642 0.987249 O\n0.491725 0.987249 0.664608 O\n0.491725 0.677358 0.012751 O\n0.747694 0.559591 0.931018 O\n0.747694 0.371426 0.440409 O\n0.247694 0.440409 0.068982 O\n0.747694 0.068982 0.628574 O\n0.247694 0.628574 0.559591 O\n0.247694 0.931018 0.371426 O\n0.667157 0.898354 0.094678 O\n0.667157 0.196324 0.101646 O\n0.167157 0.101646 0.905322 O\n0.667157 0.905322 0.803676 O\n0.167157 0.803676 0.898354 O\n0.167157 0.094678 0.196324 O\n0.008507 0.804414 0.282212 O\n0.008507 0.477798 0.195586 O\n0.508507 0.195586 0.717788 O\n0.008507 0.717788 0.522202 O\n0.508507 0.522202 0.804414 O\n0.508507 0.282212 0.477798 O\n0.770598 0.877794 0.938970 O\n0.770598 0.061177 0.122206 O\n0.270598 0.122206 0.061030 O\n0.770598 0.061030 0.938823 O\n0.270598 0.938823 0.877794 O\n0.270598 0.938970 0.061177 O\n0.824221 0.528904 0.766004 O\n0.824221 0.237100 0.471096 O\n0.324221 0.471096 0.233996 O\n0.824221 0.233996 0.762900 O\n0.324221 0.762900 0.528904 O\n0.324221 0.766004 0.237100 O\n",
"nsites": 168,
"nelements": 3,
"elements": [
"K",
"Ge",
"O"
],
"chemical_system": "Ge-K-O",
"density": 3.434499822578907,
"density_atomic": 0.058291198804871866,
"volume": 2882.0817455200267,
"volume_molar": 10.331132115088154,
"formula_full": "K24 Ge48 O96",
"formula_reduced": "K(GeO2)2",
"formula_anonymous": "AB2C4",
"energy": -1053.50213803,
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"band_gap": 0.0,
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"total_magnetization": 7.68e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.380000Z",
"spacegroup": 173
},
{
"id": "mp-1076601",
"created_at": "2022-09-04T14:41:50.049235Z",
"structure_string": "Sr20 Ca12 Mn24 Fe8 O80\n1.0\n0.001209 -0.016945 11.043623\n11.134272 0.007488 0.001158\n-5.557359 15.972358 -5.546036\nSr Ca Mn Fe O\n20 12 24 8 80\ndirect\n0.308671 0.057011 0.609291 Sr\n0.308786 0.558120 0.609567 Sr\n0.808865 0.058185 0.609846 Sr\n0.810566 0.558292 0.611409 Sr\n0.196274 0.439740 0.386143 Sr\n0.200340 0.443563 0.893910 Sr\n0.697751 0.441101 0.386779 Sr\n0.698118 0.940945 0.386550 Sr\n0.700520 0.942461 0.893368 Sr\n0.060430 0.302292 0.610557 Sr\n0.059898 0.802434 0.610868 Sr\n0.559945 0.303520 0.610935 Sr\n0.560018 0.802152 0.610833 Sr\n0.447427 0.196991 0.386842 Sr\n0.452990 0.202050 0.893727 Sr\n0.447162 0.696431 0.386692 Sr\n0.450854 0.701668 0.894093 Sr\n0.946849 0.195060 0.385954 Sr\n0.948966 0.201152 0.893129 Sr\n0.947235 0.697281 0.386217 Sr\n0.303829 0.060906 0.104677 Ca\n0.303111 0.564614 0.104631 Ca\n0.803847 0.062006 0.103832 Ca\n0.804311 0.562631 0.103783 Ca\n0.199146 0.939179 0.392170 Ca\n0.202971 0.938843 0.898245 Ca\n0.704581 0.441178 0.898687 Ca\n0.053781 0.291465 0.105299 Ca\n0.056343 0.792733 0.106344 Ca\n0.555080 0.291224 0.104349 Ca\n0.555499 0.791941 0.104561 Ca\n0.954548 0.709307 0.899437 Ca\n0.002736 0.998958 0.497524 Mn\n0.002234 0.499496 0.498516 Mn\n0.503031 0.499434 0.498813 Mn\n0.257006 0.251124 0.003788 Mn\n0.251538 0.247626 0.496764 Mn\n0.251837 0.748718 0.497790 Mn\n0.752964 0.249946 0.498745 Mn\n0.753128 0.749074 0.499036 Mn\n0.105440 0.089367 0.243796 Mn\n0.115340 0.094862 0.756785 Mn\n0.104609 0.596729 0.242058 Mn\n0.111030 0.604281 0.756461 Mn\n0.603596 0.089986 0.242488 Mn\n0.614896 0.102687 0.752100 Mn\n0.604778 0.591541 0.242230 Mn\n0.617022 0.597079 0.756061 Mn\n0.352508 0.402360 0.240879 Mn\n0.365729 0.405769 0.754081 Mn\n0.352384 0.901857 0.246546 Mn\n0.361480 0.905979 0.755867 Mn\n0.855482 0.401595 0.242609 Mn\n0.861428 0.411082 0.758410 Mn\n0.857589 0.899361 0.241998 Mn\n0.868509 0.901104 0.754810 Mn\n0.008480 0.001015 0.003729 Fe\n0.006830 0.501764 0.002865 Fe\n0.506917 0.001779 0.004419 Fe\n0.502066 0.999569 0.497840 Fe\n0.507999 0.501739 0.004615 Fe\n0.256832 0.753502 0.004717 Fe\n0.758374 0.253516 0.005090 Fe\n0.758528 0.750937 0.003073 Fe\n0.125170 0.118477 0.491803 O\n0.130958 0.123010 0.994738 O\n0.125694 0.623865 0.494700 O\n0.124396 0.625724 0.993544 O\n0.626046 0.124917 0.496581 O\n0.627836 0.125147 0.997641 O\n0.624294 0.622976 0.495311 O\n0.629472 0.619854 0.993849 O\n0.138903 0.378859 0.015558 O\n0.129133 0.373612 0.501807 O\n0.136772 0.881045 0.013098 O\n0.128273 0.875782 0.498885 O\n0.636276 0.381036 0.014564 O\n0.627567 0.375285 0.500460 O\n0.636472 0.879775 0.015540 O\n0.628228 0.874618 0.500937 O\n0.370885 0.118875 0.491416 O\n0.372825 0.121049 0.994678 O\n0.375306 0.622024 0.495303 O\n0.378179 0.623176 0.998914 O\n0.876698 0.123078 0.496915 O\n0.879462 0.122029 0.996282 O\n0.874186 0.623672 0.495181 O\n0.875490 0.618884 0.989906 O\n0.385227 0.381231 0.014613 O\n0.379049 0.375889 0.501229 O\n0.385717 0.885234 0.015285 O\n0.375617 0.875421 0.499058 O\n0.885715 0.385333 0.014031 O\n0.877167 0.374774 0.500876 O\n0.888764 0.882352 0.014259 O\n0.878351 0.876892 0.500997 O\n0.088781 0.092633 0.135019 O\n0.082160 0.079321 0.643148 O\n0.083082 0.595333 0.132229 O\n0.071051 0.581361 0.641323 O\n0.580187 0.096000 0.133749 O\n0.571573 0.077772 0.633598 O\n0.583265 0.595421 0.133448 O\n0.580985 0.578026 0.641761 O\n0.429932 0.420647 0.354322 O\n0.444745 0.418818 0.869132 O\n0.436705 0.925031 0.362465 O\n0.444604 0.919705 0.870973 O\n0.931315 0.422617 0.356966 O\n0.946668 0.414002 0.869986 O\n0.934229 0.922526 0.356741 O\n0.950260 0.911465 0.870213 O\n0.329963 0.288104 0.131307 O\n0.326444 0.307186 0.640216 O\n0.325539 0.791616 0.136657 O\n0.322213 0.809704 0.641157 O\n0.835867 0.288369 0.134190 O\n0.826096 0.316397 0.643850 O\n0.836697 0.786143 0.133394 O\n0.826119 0.807493 0.639594 O\n0.180777 0.189059 0.356937 O\n0.194106 0.205334 0.871543 O\n0.181301 0.693031 0.356196 O\n0.196091 0.709600 0.870121 O\n0.680715 0.183242 0.356639 O\n0.691670 0.208780 0.868032 O\n0.681137 0.685141 0.356405 O\n0.697194 0.705139 0.868479 O\n0.426550 0.062037 0.238660 O\n0.439197 0.065206 0.753170 O\n0.427316 0.565005 0.237226 O\n0.442534 0.569718 0.753283 O\n0.927848 0.064583 0.237009 O\n0.940258 0.067622 0.753036 O\n0.928822 0.564712 0.237585 O\n0.938734 0.579279 0.762970 O\n0.177644 0.426458 0.238179 O\n0.192683 0.441735 0.754340 O\n0.176676 0.920065 0.246958 O\n0.186912 0.929171 0.761822 O\n0.677977 0.423339 0.237429 O\n0.687538 0.428705 0.761698 O\n0.680047 0.923253 0.237424 O\n0.694630 0.939892 0.754232 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.464285741915933,
"density_atomic": 0.07334150670007232,
"volume": 1963.4175309335171,
"volume_molar": 8.2110949596759,
"formula_full": "Sr20 Ca12 Mn24 Fe8 O80",
"formula_reduced": "Sr5Ca3Mn6(FeO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1100.52676908,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:26.993000Z",
"spacegroup": 1
}
]
}