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{
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{
"id": "mp-1247632",
"created_at": "2022-09-04T14:45:29.305909Z",
"structure_string": "Sr4 Ca28 Mn32 O92\n1.0\n10.904333 -0.004457 -0.023966\n-0.006066 15.288699 -0.012150\n-0.023588 -0.008624 10.755649\nSr Ca Mn O\n4 28 32 92\ndirect\n0.014452 0.123185 0.501067 Sr\n0.493373 0.380459 0.997177 Sr\n0.237256 0.383760 0.252548 Sr\n0.249558 0.119164 0.257961 Sr\n0.018480 0.117047 0.988336 Ca\n0.022643 0.625737 0.495072 Ca\n0.022402 0.626461 0.994936 Ca\n0.526921 0.129631 0.508465 Ca\n0.533482 0.121434 0.975030 Ca\n0.524053 0.625013 0.496204 Ca\n0.522111 0.625868 0.994966 Ca\n0.478221 0.381885 0.512134 Ca\n0.478858 0.870775 0.997150 Ca\n0.479802 0.865923 0.514808 Ca\n0.968640 0.383561 0.999109 Ca\n0.975400 0.377492 0.503414 Ca\n0.976389 0.872841 0.005055 Ca\n0.973424 0.872585 0.504742 Ca\n0.224041 0.379837 0.740083 Ca\n0.224188 0.871855 0.243519 Ca\n0.227240 0.872823 0.748475 Ca\n0.738027 0.382611 0.246990 Ca\n0.727621 0.377958 0.745222 Ca\n0.735034 0.867477 0.245776 Ca\n0.727872 0.873107 0.745887 Ca\n0.273850 0.120269 0.745219 Ca\n0.272444 0.626650 0.255066 Ca\n0.272835 0.625960 0.755402 Ca\n0.778771 0.120732 0.253973 Ca\n0.774439 0.123715 0.755814 Ca\n0.772509 0.625234 0.254758 Ca\n0.772351 0.625404 0.754872 Ca\n0.997871 0.996240 0.248245 Mn\n0.996810 0.996512 0.752853 Mn\n0.999965 0.502100 0.249100 Mn\n0.999492 0.501128 0.749209 Mn\n0.511323 0.984644 0.239536 Mn\n0.500933 0.998097 0.748491 Mn\n0.501547 0.505278 0.251149 Mn\n0.499966 0.502811 0.748064 Mn\n0.251673 0.000365 0.998542 Mn\n0.239672 0.993052 0.508802 Mn\n0.249127 0.503457 0.000090 Mn\n0.249715 0.502652 0.502615 Mn\n0.752233 0.998741 0.996867 Mn\n0.746586 0.998915 0.500218 Mn\n0.750190 0.503441 0.000379 Mn\n0.750592 0.500942 0.500216 Mn\n0.256284 0.246357 0.968991 Mn\n0.249973 0.250624 0.501419 Mn\n0.249618 0.750259 0.000364 Mn\n0.250291 0.749801 0.499906 Mn\n0.752333 0.248634 0.999772 Mn\n0.751083 0.249739 0.505710 Mn\n0.749795 0.750076 0.999318 Mn\n0.750183 0.748789 0.500454 Mn\n0.991555 0.251567 0.257840 Mn\n0.996194 0.250765 0.749394 Mn\n0.999895 0.748831 0.249391 Mn\n0.000066 0.749620 0.749722 Mn\n0.520570 0.257970 0.267249 Mn\n0.503110 0.251000 0.745393 Mn\n0.499283 0.748781 0.251222 Mn\n0.500409 0.748707 0.751187 Mn\n0.103977 0.269478 0.603991 O\n0.104266 0.770724 0.104060 O\n0.105235 0.772069 0.602981 O\n0.592442 0.253132 0.109967 O\n0.597954 0.267284 0.599252 O\n0.605568 0.773336 0.105815 O\n0.607506 0.767742 0.606101 O\n0.396329 0.221442 0.373651 O\n0.407116 0.230933 0.897722 O\n0.396137 0.727266 0.397534 O\n0.396438 0.730356 0.896603 O\n0.885779 0.233181 0.399850 O\n0.896830 0.231595 0.901616 O\n0.895516 0.729973 0.396890 O\n0.895523 0.729300 0.896327 O\n0.144511 0.239832 0.348792 O\n0.136713 0.228356 0.851714 O\n0.146153 0.730351 0.352241 O\n0.146162 0.730174 0.852649 O\n0.651070 0.219921 0.358469 O\n0.647423 0.229473 0.853508 O\n0.646971 0.728944 0.353418 O\n0.645644 0.729011 0.854713 O\n0.351977 0.267199 0.648433 O\n0.355816 0.772143 0.146623 O\n0.355000 0.770683 0.646707 O\n0.859650 0.273765 0.141512 O\n0.850506 0.271245 0.647696 O\n0.855560 0.769516 0.145273 O\n0.855234 0.771229 0.645811 O\n0.360223 0.488239 0.140876 O\n0.354478 0.481900 0.646338 O\n0.358907 0.990796 0.157644 O\n0.357452 0.978260 0.641443 O\n0.856439 0.481121 0.144202 O\n0.854721 0.479385 0.645903 O\n0.852683 0.979326 0.146880 O\n0.851151 0.978992 0.646072 O\n0.140516 0.009382 0.359773 O\n0.146730 0.021728 0.856704 O\n0.145804 0.520597 0.353715 O\n0.146959 0.518283 0.851907 O\n0.622867 0.030253 0.354895 O\n0.647510 0.020481 0.850561 O\n0.646557 0.520665 0.354465 O\n0.644455 0.519953 0.855113 O\n0.395205 0.020362 0.894635 O\n0.394713 0.520807 0.396125 O\n0.394029 0.519496 0.893278 O\n0.884805 0.018232 0.388512 O\n0.894038 0.017122 0.897023 O\n0.896132 0.519375 0.396539 O\n0.896331 0.519052 0.897726 O\n0.102479 0.481639 0.102790 O\n0.104353 0.479394 0.604321 O\n0.106012 0.981099 0.105412 O\n0.098455 0.977251 0.613048 O\n0.612958 0.484992 0.111475 O\n0.605994 0.482723 0.603027 O\n0.605288 0.984941 0.093852 O\n0.599712 0.980842 0.598984 O\n0.007803 0.376446 0.281777 O\n0.009495 0.376039 0.788365 O\n0.007697 0.873316 0.288558 O\n0.009813 0.873495 0.792241 O\n0.498919 0.379053 0.281173 O\n0.510197 0.375723 0.774832 O\n0.508708 0.871538 0.300400 O\n0.511676 0.874301 0.786418 O\n0.490442 0.124554 0.716861 O\n0.490322 0.628375 0.210009 O\n0.489489 0.625608 0.710643 O\n0.999573 0.127211 0.210756 O\n0.987491 0.124171 0.722646 O\n0.988444 0.625362 0.210038 O\n0.988745 0.625234 0.710319 O\n0.240272 0.135627 0.037626 O\n0.256699 0.120254 0.524397 O\n0.237654 0.626149 0.038602 O\n0.238268 0.626075 0.540562 O\n0.743551 0.124236 0.039038 O\n0.742749 0.124204 0.542886 O\n0.739952 0.626489 0.039257 O\n0.740539 0.625199 0.539930 O\n0.265514 0.375383 0.472876 O\n0.250634 0.366206 0.989288 O\n0.268058 0.875054 0.458073 O\n0.262938 0.876717 0.964684 O\n0.755221 0.375457 0.461438 O\n0.750231 0.375119 0.964199 O\n0.756531 0.875108 0.459470 O\n0.759602 0.874447 0.960430 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.354975782289189,
"density_atomic": 0.08700030643979854,
"volume": 1793.0971324560455,
"volume_molar": 6.921976492309405,
"formula_full": "Sr4 Ca28 Mn32 O92",
"formula_reduced": "SrCa7Mn8O23",
"formula_anonymous": "AB7C8D23",
"energy": -1199.88333668,
"energy_per_atom": -7.69155985051282,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1083.30333668,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 104.0072811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.548000Z",
"spacegroup": 1
},
{
"id": "mp-695436",
"created_at": "2022-09-04T14:46:22.366391Z",
"structure_string": "H96 C32 S4 N8 O16\n1.0\n10.902083 0.000000 0.000000\n0.061552 11.029821 0.000000\n0.010501 0.012956 11.084093\nH C S N O\n96 32 4 8 16\ndirect\n0.114401 0.854022 0.203467 H\n0.115200 0.796050 0.853137 H\n0.115684 0.646418 0.703789 H\n0.115210 0.704623 0.353008 H\n0.115531 0.296273 0.646784 H\n0.114837 0.354251 0.296190 H\n0.115196 0.204444 0.146760 H\n0.115304 0.146572 0.796082 H\n0.114386 0.916229 0.741130 H\n0.115097 0.759312 0.584820 H\n0.114969 0.259389 0.915016 H\n0.115663 0.584804 0.241170 H\n0.114564 0.416112 0.758777 H\n0.115317 0.241085 0.415131 H\n0.114836 0.741106 0.084583 H\n0.115294 0.084628 0.259043 H\n0.231480 0.911567 0.856839 H\n0.231539 0.857099 0.088191 H\n0.232525 0.142876 0.911244 H\n0.232374 0.088252 0.143430 H\n0.233103 0.643122 0.588291 H\n0.233377 0.589395 0.357218 H\n0.232232 0.411969 0.643610 H\n0.232044 0.357171 0.411162 H\n0.272806 0.854900 0.352453 H\n0.269874 0.415169 0.915427 H\n0.273353 0.353918 0.146438 H\n0.270632 0.084574 0.415127 H\n0.269875 0.915672 0.584735 H\n0.273507 0.646352 0.853712 H\n0.270733 0.584704 0.084888 H\n0.273840 0.146361 0.646617 H\n0.390079 0.762829 0.852676 H\n0.389318 0.737179 0.351910 H\n0.390180 0.645498 0.737717 H\n0.389625 0.853664 0.236059 H\n0.389982 0.351397 0.263754 H\n0.389865 0.263572 0.647661 H\n0.391013 0.148069 0.763505 H\n0.390525 0.236058 0.148421 H\n0.387611 0.914335 0.699764 H\n0.387080 0.798517 0.585111 H\n0.387692 0.414484 0.799163 H\n0.388188 0.700801 0.085637 H\n0.387842 0.585297 0.200774 H\n0.388025 0.298504 0.914076 H\n0.388054 0.200856 0.414089 H\n0.389188 0.085168 0.299511 H\n0.612890 0.798869 0.414452 H\n0.613182 0.701418 0.914357 H\n0.612723 0.585018 0.799169 H\n0.612685 0.915594 0.299251 H\n0.612076 0.414614 0.200467 H\n0.612629 0.201419 0.584869 H\n0.613302 0.086683 0.701124 H\n0.613418 0.298992 0.086021 H\n0.610741 0.852149 0.763981 H\n0.611423 0.736566 0.647960 H\n0.611323 0.355674 0.736313 H\n0.610839 0.762521 0.147821 H\n0.611545 0.647650 0.264703 H\n0.612830 0.264496 0.353947 H\n0.611514 0.238276 0.851486 H\n0.613036 0.147142 0.238258 H\n0.729452 0.915000 0.415432 H\n0.728090 0.355086 0.851775 H\n0.729242 0.415661 0.084723 H\n0.729424 0.146797 0.353780 H\n0.726571 0.853731 0.646571 H\n0.730308 0.584097 0.914845 H\n0.727370 0.645404 0.147503 H\n0.729912 0.084455 0.584895 H\n0.768863 0.912124 0.141893 H\n0.769010 0.858097 0.911492 H\n0.769511 0.642384 0.411823 H\n0.768785 0.588440 0.641814 H\n0.768256 0.412810 0.357879 H\n0.768533 0.358881 0.587413 H\n0.769822 0.141948 0.088834 H\n0.769245 0.089000 0.857501 H\n0.884589 0.915141 0.259410 H\n0.885233 0.739727 0.914695 H\n0.885861 0.759385 0.414748 H\n0.885763 0.583946 0.759264 H\n0.885327 0.416538 0.241443 H\n0.885282 0.240920 0.583751 H\n0.885455 0.259376 0.084655 H\n0.885964 0.084592 0.740514 H\n0.884771 0.204409 0.852550 H\n0.884892 0.852728 0.795812 H\n0.884978 0.703737 0.646982 H\n0.886333 0.646545 0.295921 H\n0.884601 0.353756 0.702781 H\n0.884796 0.296436 0.353433 H\n0.885529 0.146231 0.203847 H\n0.884583 0.795545 0.147091 H\n0.172199 0.700939 0.642586 C\n0.171890 0.201029 0.857122 C\n0.172215 0.642867 0.298969 C\n0.171741 0.357734 0.701206 C\n0.171755 0.299325 0.357132 C\n0.171988 0.142852 0.201254 C\n0.171439 0.857633 0.798677 C\n0.171297 0.799219 0.142429 C\n0.330477 0.359037 0.859128 C\n0.331055 0.140580 0.359088 C\n0.329971 0.858747 0.640800 C\n0.330600 0.641129 0.140962 C\n0.333310 0.702560 0.797146 C\n0.332747 0.798066 0.296180 C\n0.333289 0.202909 0.703000 C\n0.332944 0.296945 0.202997 C\n0.667753 0.796893 0.703383 C\n0.668121 0.702738 0.203925 C\n0.668171 0.298727 0.795836 C\n0.669250 0.203758 0.298181 C\n0.669714 0.858992 0.359007 C\n0.670235 0.358884 0.141469 C\n0.669979 0.640669 0.858788 C\n0.670257 0.141832 0.640874 C\n0.828042 0.857556 0.201223 C\n0.828771 0.641676 0.700920 C\n0.828336 0.299544 0.641282 C\n0.829059 0.201300 0.142705 C\n0.828365 0.798456 0.857267 C\n0.829447 0.700672 0.357540 C\n0.828447 0.358607 0.299173 C\n0.828765 0.142826 0.798147 C\n0.002064 0.000081 0.500293 S\n0.002062 0.499938 0.000082 S\n0.552036 0.001399 0.018669 S\n0.521976 0.499514 0.518515 S\n0.251665 0.780378 0.719626 N\n0.251614 0.720048 0.219373 N\n0.251717 0.280483 0.780589 N\n0.251811 0.219512 0.280397 N\n0.749209 0.780332 0.280774 N\n0.749172 0.719033 0.780477 N\n0.749717 0.281069 0.220120 N\n0.749229 0.220352 0.718609 N\n0.082058 0.921293 0.422166 O\n0.081695 0.578665 0.922102 O\n0.082118 0.421058 0.078202 O\n0.081845 0.078106 0.578656 O\n0.437771 0.587398 0.457232 O\n0.492385 0.494937 0.650750 O\n0.508487 0.375974 0.464477 O\n0.501084 0.879873 0.986845 O\n0.525837 0.027633 0.148429 O\n0.496538 0.097912 0.940657 O\n0.688922 0.000173 0.000260 O\n0.652303 0.539505 0.504022 O\n0.922610 0.921650 0.578438 O\n0.922275 0.578412 0.078392 O\n0.923232 0.421517 0.921734 O\n0.922982 0.079397 0.422277 O\n",
"nsites": 156,
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"elements": [
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"N",
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],
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"volume": 1332.8402812722466,
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"formula_full": "H96 C32 S4 N8 O16",
"formula_reduced": "H24C8S(NO2)2",
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"energy": -849.15630732,
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"updated_at": "2021-11-28T01:37:34.550000Z",
"spacegroup": 1
},
{
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{
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{
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{
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}
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}