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{
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"formula_full": "Sr24 Ca8 Fe12 Co20 O80",
"formula_reduced": "Sr6Ca2Fe3(CoO4)5",
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"updated_at": "2021-11-28T01:37:31.047000Z",
"spacegroup": 1
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{
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"created_at": "2022-09-04T14:42:45.540868Z",
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{
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{
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"structure_string": "Sr4 Ca28 Fe8 Co24 O80\n1.0\n-0.036398 0.007071 10.660556\n11.161460 0.007159 -0.037604\n-5.552895 15.220941 -5.302001\nSr Ca Fe Co O\n4 28 8 24 80\ndirect\n0.302812 0.561227 0.607308 Sr\n0.054714 0.297241 0.609537 Sr\n0.555711 0.293589 0.610401 Sr\n0.450524 0.200828 0.890809 Sr\n0.304417 0.069404 0.108588 Ca\n0.301961 0.065781 0.605071 Ca\n0.306375 0.567903 0.111609 Ca\n0.805665 0.064451 0.108546 Ca\n0.801794 0.065557 0.606412 Ca\n0.808683 0.565890 0.110577 Ca\n0.809109 0.567086 0.606004 Ca\n0.189174 0.433190 0.387696 Ca\n0.197038 0.434558 0.896918 Ca\n0.193019 0.930628 0.389322 Ca\n0.195894 0.936898 0.894715 Ca\n0.701656 0.434544 0.389987 Ca\n0.701658 0.431443 0.897762 Ca\n0.696422 0.930033 0.388762 Ca\n0.696921 0.937114 0.894914 Ca\n0.056195 0.293537 0.108717 Ca\n0.052075 0.793545 0.108821 Ca\n0.054454 0.787145 0.604616 Ca\n0.558266 0.291939 0.110130 Ca\n0.556149 0.792418 0.111300 Ca\n0.555566 0.793835 0.608092 Ca\n0.443033 0.207640 0.388151 Ca\n0.448140 0.705647 0.388706 Ca\n0.446481 0.714468 0.896079 Ca\n0.941709 0.208462 0.389297 Ca\n0.950029 0.209522 0.894720 Ca\n0.947137 0.703628 0.389515 Ca\n0.945113 0.714997 0.895366 Ca\n0.103836 0.088520 0.749850 Fe\n0.105278 0.597633 0.752974 Fe\n0.611733 0.597050 0.754108 Fe\n0.359329 0.412559 0.755346 Fe\n0.354663 0.909224 0.248779 Fe\n0.356131 0.907011 0.748158 Fe\n0.857465 0.410676 0.753344 Fe\n0.854777 0.908074 0.750757 Fe\n0.005732 0.001292 0.000997 Co\n0.003818 0.997886 0.498063 Co\n0.006869 0.500805 0.001288 Co\n0.001560 0.498163 0.494145 Co\n0.507162 0.000024 0.003350 Co\n0.502384 0.993659 0.492880 Co\n0.507995 0.500572 0.001778 Co\n0.504772 0.499109 0.495926 Co\n0.257021 0.251933 0.002270 Co\n0.247927 0.245462 0.491667 Co\n0.256516 0.752108 0.003031 Co\n0.254742 0.748447 0.497763 Co\n0.759491 0.250134 0.004129 Co\n0.752765 0.247598 0.495837 Co\n0.755868 0.750545 0.001177 Co\n0.758006 0.749489 0.499907 Co\n0.104316 0.092606 0.247860 Co\n0.109570 0.594528 0.249547 Co\n0.608942 0.094236 0.249896 Co\n0.610795 0.091931 0.749613 Co\n0.608907 0.593788 0.249669 Co\n0.357763 0.406664 0.249510 Co\n0.857964 0.406160 0.249556 Co\n0.857235 0.905019 0.249849 Co\n0.124670 0.121136 0.483670 O\n0.123617 0.121799 0.988511 O\n0.117755 0.615237 0.480086 O\n0.126994 0.628112 0.989484 O\n0.616533 0.113346 0.485288 O\n0.630129 0.119203 0.993563 O\n0.628252 0.626155 0.486829 O\n0.623479 0.617432 0.992031 O\n0.139470 0.385153 0.015862 O\n0.126168 0.376226 0.504006 O\n0.137271 0.884662 0.017715 O\n0.134190 0.880090 0.508724 O\n0.642464 0.381734 0.019174 O\n0.628315 0.382804 0.505252 O\n0.633350 0.877728 0.014738 O\n0.637190 0.881631 0.514370 O\n0.367990 0.109677 0.480466 O\n0.374969 0.116453 0.993887 O\n0.379318 0.612425 0.485519 O\n0.371971 0.616736 0.985009 O\n0.870256 0.112020 0.484470 O\n0.874431 0.116915 0.986773 O\n0.874371 0.615054 0.482222 O\n0.874630 0.617030 0.989073 O\n0.390535 0.389809 0.014545 O\n0.376704 0.370907 0.503394 O\n0.383228 0.879163 0.014774 O\n0.389818 0.883857 0.507817 O\n0.887297 0.381492 0.013863 O\n0.880833 0.387875 0.510167 O\n0.887461 0.885533 0.016618 O\n0.881807 0.876007 0.509921 O\n0.085943 0.103547 0.141578 O\n0.087605 0.093719 0.638655 O\n0.086656 0.604080 0.141838 O\n0.079357 0.598628 0.638077 O\n0.587923 0.102645 0.143014 O\n0.591961 0.094971 0.642232 O\n0.586920 0.603859 0.142218 O\n0.588760 0.600160 0.640360 O\n0.445993 0.397784 0.356962 O\n0.456709 0.401909 0.863814 O\n0.450331 0.890893 0.356534 O\n0.448223 0.901124 0.860004 O\n0.940237 0.401206 0.359989 O\n0.952109 0.396659 0.861530 O\n0.943411 0.895700 0.357187 O\n0.950645 0.898554 0.860797 O\n0.337085 0.291285 0.142172 O\n0.331127 0.291369 0.642865 O\n0.338936 0.784981 0.140090 O\n0.336773 0.790821 0.636649 O\n0.841369 0.287919 0.144114 O\n0.828138 0.288046 0.641749 O\n0.836038 0.788585 0.142669 O\n0.840676 0.786877 0.640297 O\n0.192039 0.210525 0.354497 O\n0.192994 0.212500 0.859617 O\n0.197533 0.709648 0.357083 O\n0.197859 0.720034 0.861062 O\n0.694670 0.210486 0.356994 O\n0.693739 0.207385 0.857676 O\n0.695529 0.710055 0.357256 O\n0.703389 0.719090 0.862879 O\n0.423854 0.069031 0.249177 O\n0.422972 0.062997 0.742023 O\n0.426098 0.568018 0.249830 O\n0.432053 0.573636 0.757869 O\n0.923642 0.067549 0.249751 O\n0.921118 0.069831 0.749874 O\n0.927263 0.566875 0.249705 O\n0.922879 0.572203 0.751675 O\n0.175188 0.432546 0.249121 O\n0.180439 0.442054 0.759547 O\n0.173171 0.931002 0.249300 O\n0.173559 0.928495 0.750290 O\n0.675915 0.432124 0.248860 O\n0.680221 0.438866 0.759910 O\n0.674754 0.932464 0.250141 O\n0.673506 0.926808 0.751176 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.228295341812704,
"density_atomic": 0.0794735323070775,
"volume": 1811.9239930546803,
"volume_molar": 7.577542592080935,
"formula_full": "Sr4 Ca28 Fe8 Co24 O80",
"formula_reduced": "SrCa7Fe2(Co3O10)2",
"formula_anonymous": "AB2C6D7E20",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:10.281000Z",
"spacegroup": 1
},
{
"id": "mp-605684",
"created_at": "2022-09-04T14:43:07.404981Z",
"structure_string": "Mg12 H52 C36 N4 O52\n1.0\n10.079335 0.000000 0.000000\n0.000000 11.565187 0.000000\n0.000000 11.189716 14.854977\nMg H C N O\n12 52 36 4 52\ndirect\n0.921234 0.380394 0.864339 Mg\n0.578766 0.380394 0.364339 Mg\n0.078766 0.619606 0.135661 Mg\n0.421234 0.619606 0.635661 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.611820 0.428610 0.809783 Mg\n0.888180 0.428610 0.309783 Mg\n0.388180 0.571390 0.190217 Mg\n0.111820 0.571390 0.690217 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.040541 0.799242 0.729534 H\n0.459459 0.799242 0.229534 H\n0.959459 0.200758 0.270466 H\n0.540541 0.200758 0.770466 H\n0.607277 0.480621 0.957703 H\n0.892723 0.480621 0.457703 H\n0.392723 0.519379 0.042297 H\n0.107277 0.519379 0.542297 H\n0.712347 0.007194 0.977516 H\n0.787653 0.007194 0.477516 H\n0.287653 0.992806 0.022484 H\n0.212347 0.992806 0.522484 H\n0.248397 0.471491 0.877341 H\n0.251603 0.471491 0.377341 H\n0.751603 0.528509 0.122659 H\n0.748397 0.528509 0.622659 H\n0.161440 0.235485 0.076714 H\n0.338560 0.235485 0.576714 H\n0.838560 0.764515 0.923286 H\n0.661440 0.764515 0.423286 H\n0.217816 0.257484 0.771631 H\n0.282184 0.257484 0.271631 H\n0.782184 0.742516 0.228369 H\n0.717816 0.742516 0.728369 H\n0.884221 0.024538 0.607188 H\n0.615779 0.024538 0.107188 H\n0.115779 0.975462 0.392812 H\n0.384221 0.975462 0.892812 H\n0.789183 0.964212 0.705580 H\n0.710817 0.964212 0.205580 H\n0.210817 0.035788 0.294420 H\n0.289183 0.035788 0.794420 H\n0.749809 0.131222 0.600747 H\n0.750191 0.131222 0.100747 H\n0.250191 0.868778 0.399253 H\n0.249809 0.868778 0.899253 H\n0.945983 0.248594 0.715313 H\n0.554017 0.248594 0.215313 H\n0.054017 0.751406 0.284687 H\n0.445983 0.751406 0.784687 H\n0.780733 0.244221 0.681337 H\n0.719267 0.244221 0.181337 H\n0.219267 0.755779 0.318663 H\n0.280733 0.755779 0.818663 H\n0.848713 0.087526 0.783604 H\n0.651287 0.087526 0.283604 H\n0.151287 0.912474 0.216396 H\n0.348713 0.912474 0.716396 H\n0.076642 0.112593 0.598616 H\n0.423358 0.112593 0.098616 H\n0.923358 0.887407 0.401384 H\n0.576642 0.887407 0.901384 H\n0.017237 0.689872 0.791308 C\n0.482763 0.689872 0.291308 C\n0.982763 0.310128 0.208692 C\n0.517237 0.310128 0.708692 C\n0.714188 0.470624 0.949214 C\n0.785812 0.470624 0.449214 C\n0.285812 0.529376 0.050786 C\n0.214188 0.529376 0.550786 C\n0.728915 0.125297 0.936054 C\n0.771085 0.125297 0.436054 C\n0.271085 0.874703 0.063946 C\n0.228915 0.874703 0.563946 C\n0.329496 0.486444 0.832383 C\n0.170504 0.486444 0.332383 C\n0.670504 0.513556 0.167617 C\n0.829496 0.513556 0.667617 C\n0.095470 0.227023 0.032500 C\n0.404530 0.227023 0.532500 C\n0.904530 0.772977 0.967500 C\n0.595470 0.772977 0.467500 C\n0.140216 0.236673 0.820133 C\n0.359784 0.236673 0.320133 C\n0.859784 0.763327 0.179867 C\n0.640216 0.763327 0.679867 C\n0.832102 0.059328 0.643014 C\n0.667898 0.059328 0.143014 C\n0.167898 0.940672 0.356986 C\n0.332102 0.940672 0.856986 C\n0.871636 0.180964 0.714067 C\n0.628364 0.180964 0.214067 C\n0.128364 0.819036 0.285933 C\n0.371636 0.819036 0.785933 C\n0.052952 0.153464 0.638113 C\n0.447048 0.153464 0.138113 C\n0.947048 0.846536 0.361887 C\n0.552952 0.846536 0.861887 C\n0.924098 0.133452 0.662954 N\n0.575902 0.133452 0.162954 N\n0.075902 0.866548 0.337046 N\n0.424098 0.866548 0.837046 N\n0.006934 0.589192 0.781369 O\n0.493066 0.589192 0.281369 O\n0.993066 0.410808 0.218631 O\n0.506934 0.410808 0.718631 O\n0.003836 0.673530 0.863717 O\n0.496164 0.673530 0.363717 O\n0.996164 0.326470 0.136283 O\n0.503836 0.326470 0.636283 O\n0.743575 0.450323 0.889853 O\n0.756425 0.450323 0.389853 O\n0.256425 0.549677 0.110147 O\n0.243575 0.549677 0.610147 O\n0.795705 0.478241 0.996933 O\n0.704295 0.478241 0.496933 O\n0.204295 0.521759 0.003067 O\n0.295705 0.521759 0.503067 O\n0.849324 0.165730 0.932516 O\n0.650676 0.165730 0.432516 O\n0.150676 0.834270 0.067484 O\n0.349324 0.834270 0.567484 O\n0.630719 0.207022 0.897143 O\n0.869281 0.207022 0.397143 O\n0.369281 0.792978 0.102857 O\n0.130719 0.792978 0.602857 O\n0.800158 0.445642 0.751295 O\n0.699842 0.445642 0.251295 O\n0.199842 0.554358 0.248705 O\n0.300158 0.554358 0.748705 O\n0.441658 0.436833 0.866859 O\n0.058342 0.436833 0.366859 O\n0.558342 0.563167 0.133141 O\n0.941658 0.563167 0.633141 O\n0.025272 0.340198 0.974981 O\n0.474728 0.340198 0.474981 O\n0.974728 0.659802 0.025019 O\n0.525272 0.659802 0.525019 O\n0.095163 0.110938 0.040931 O\n0.404837 0.110938 0.540931 O\n0.904837 0.889062 0.959069 O\n0.595163 0.889062 0.459069 O\n0.079291 0.349420 0.802334 O\n0.420709 0.349420 0.302334 O\n0.920709 0.650580 0.197666 O\n0.579291 0.650580 0.697666 O\n0.118300 0.108829 0.886126 O\n0.381700 0.108829 0.386126 O\n0.881700 0.891171 0.113874 O\n0.618300 0.891171 0.613874 O\n0.138453 0.210823 0.655379 O\n0.361547 0.210823 0.155379 O\n0.861547 0.789177 0.344621 O\n0.638453 0.789177 0.844621 O\n",
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
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"volume": 1731.635668417567,
"volume_molar": 6.684713936055946,
"formula_full": "Mg12 H52 C36 N4 O52",
"formula_reduced": "Mg3H13C9NO13",
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"energy": -1015.81624213,
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"total_magnetization": 5.73e-05,
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"updated_at": "2021-11-28T01:35:55.865000Z",
"spacegroup": 14
},
{
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}