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{
"id": "mp-21787",
"created_at": "2022-09-04T14:42:54.445359Z",
"structure_string": "Eu16 Au8 O36\n1.0\n6.181388 0.000000 0.000000\n0.000000 11.940983 0.000000\n0.000000 0.000000 11.995987\nO Eu Au\n36 16 8\ndirect\n0.935700 0.444890 0.386821 O\n0.935700 0.055110 0.613179 O\n0.564300 0.944890 0.113179 O\n0.564300 0.555110 0.886821 O\n0.064300 0.555110 0.613179 O\n0.064300 0.944890 0.386821 O\n0.435700 0.055110 0.886821 O\n0.435700 0.444890 0.113179 O\n0.944622 0.352732 0.164070 O\n0.944622 0.147268 0.835930 O\n0.555378 0.852732 0.335930 O\n0.555378 0.647268 0.664070 O\n0.055378 0.647268 0.835930 O\n0.055378 0.852732 0.164070 O\n0.623115 0.159193 0.195059 O\n0.444622 0.147268 0.664070 O\n0.606511 0.086549 0.420310 O\n0.606511 0.413451 0.579690 O\n0.893489 0.586549 0.079690 O\n0.893489 0.913451 0.920310 O\n0.393489 0.913451 0.579690 O\n0.393489 0.586549 0.420310 O\n0.106511 0.413451 0.920310 O\n0.106511 0.086549 0.079690 O\n0.024465 0.250000 0.500000 O\n0.475535 0.750000 0.000000 O\n0.975535 0.750000 0.500000 O\n0.524465 0.250000 0.000000 O\n0.123115 0.159193 0.304941 O\n0.123115 0.340807 0.695059 O\n0.376885 0.659193 0.195059 O\n0.376885 0.840807 0.804941 O\n0.876885 0.840807 0.695059 O\n0.876885 0.659193 0.304941 O\n0.623115 0.340807 0.804941 O\n0.444622 0.352732 0.335930 O\n0.743009 0.087841 0.004634 Eu\n0.743009 0.412159 0.995366 Eu\n0.756991 0.587841 0.495366 Eu\n0.756991 0.912159 0.504634 Eu\n0.256991 0.912159 0.995366 Eu\n0.256991 0.587841 0.004634 Eu\n0.243009 0.412159 0.504634 Eu\n0.243009 0.087841 0.495366 Eu\n0.801311 0.260552 0.339956 Eu\n0.801311 0.239448 0.660044 Eu\n0.698689 0.760552 0.160044 Eu\n0.698689 0.739448 0.839956 Eu\n0.198689 0.739448 0.660044 Eu\n0.198689 0.760552 0.339956 Eu\n0.301311 0.239448 0.839956 Eu\n0.301311 0.260552 0.160044 Eu\n0.576182 0.010146 0.268909 Au\n0.576182 0.489854 0.731091 Au\n0.923818 0.510146 0.231091 Au\n0.923818 0.989854 0.768909 Au\n0.423818 0.989854 0.731091 Au\n0.423818 0.510146 0.268909 Au\n0.076182 0.489854 0.768909 Au\n0.076182 0.010146 0.231091 Au\n",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:47:19.301506Z",
"structure_string": "Ca28 Mg4 Co32 O80\n1.0\n0.007436 -0.053254 10.682826\n11.112610 0.005580 0.008408\n-5.552010 14.719124 -5.420618\nCa Mg Co O\n28 4 32 80\ndirect\n0.305115 0.061774 0.604238 Ca\n0.303035 0.560041 0.602494 Ca\n0.805776 0.066613 0.604627 Ca\n0.804846 0.560903 0.110587 Ca\n0.801846 0.561689 0.606976 Ca\n0.197422 0.432910 0.392769 Ca\n0.203229 0.439113 0.894535 Ca\n0.199626 0.936461 0.390830 Ca\n0.194136 0.938837 0.893248 Ca\n0.696337 0.434356 0.394118 Ca\n0.691995 0.428856 0.889655 Ca\n0.696365 0.938746 0.391253 Ca\n0.694703 0.935609 0.892066 Ca\n0.053158 0.293784 0.113086 Ca\n0.049992 0.295438 0.604989 Ca\n0.057398 0.792074 0.605790 Ca\n0.557838 0.295004 0.111343 Ca\n0.551870 0.292573 0.603867 Ca\n0.554010 0.787684 0.110982 Ca\n0.551374 0.787385 0.604299 Ca\n0.445932 0.203575 0.390107 Ca\n0.450129 0.206892 0.890742 Ca\n0.443924 0.704593 0.389609 Ca\n0.438808 0.703741 0.886596 Ca\n0.949589 0.204568 0.390743 Ca\n0.942101 0.202855 0.888444 Ca\n0.952428 0.711761 0.392232 Ca\n0.948070 0.709557 0.893331 Ca\n0.289054 0.075931 0.117498 Mg\n0.276053 0.585259 0.123336 Mg\n0.779992 0.084026 0.116966 Mg\n0.029130 0.786601 0.119034 Mg\n0.010446 0.002660 0.009091 Co\n0.006904 0.003153 0.499851 Co\n0.007170 0.499712 0.000618 Co\n0.003065 0.499421 0.497881 Co\n0.507520 0.002514 0.004881 Co\n0.504877 0.000288 0.499630 Co\n0.507803 0.501858 0.003714 Co\n0.502907 0.497114 0.496919 Co\n0.261645 0.255827 0.006406 Co\n0.253169 0.247622 0.498469 Co\n0.261607 0.754322 0.008109 Co\n0.256759 0.748932 0.500252 Co\n0.760303 0.248273 0.003518 Co\n0.750962 0.250052 0.497209 Co\n0.757873 0.752290 0.002972 Co\n0.753016 0.748861 0.497712 Co\n0.101001 0.088446 0.245957 Co\n0.108473 0.095152 0.748821 Co\n0.112574 0.598722 0.254267 Co\n0.106631 0.594919 0.746487 Co\n0.600933 0.093307 0.249111 Co\n0.608054 0.088552 0.744087 Co\n0.601269 0.594067 0.247490 Co\n0.609124 0.593156 0.747779 Co\n0.359315 0.402809 0.248211 Co\n0.356490 0.403328 0.744556 Co\n0.348240 0.900712 0.245785 Co\n0.358696 0.903313 0.747684 Co\n0.858578 0.405400 0.254245 Co\n0.860090 0.404441 0.749092 Co\n0.857754 0.910310 0.248134 Co\n0.858903 0.903308 0.749062 Co\n0.121914 0.114759 0.481931 O\n0.126859 0.135417 0.989634 O\n0.119057 0.615074 0.479436 O\n0.130451 0.634359 0.990236 O\n0.617781 0.115362 0.480030 O\n0.630626 0.122061 0.989332 O\n0.616899 0.613738 0.482192 O\n0.628303 0.628970 0.987127 O\n0.153596 0.411044 0.032361 O\n0.132944 0.377786 0.515412 O\n0.148559 0.901531 0.022856 O\n0.140981 0.875872 0.514947 O\n0.639912 0.377439 0.012447 O\n0.632746 0.380180 0.516349 O\n0.645992 0.897729 0.025054 O\n0.635927 0.878625 0.511263 O\n0.368969 0.114103 0.480113 O\n0.378854 0.109056 0.985460 O\n0.369405 0.611932 0.479509 O\n0.375502 0.618139 0.983317 O\n0.866876 0.123529 0.481616 O\n0.878723 0.109224 0.994055 O\n0.871545 0.620820 0.483018 O\n0.879741 0.608701 0.987859 O\n0.387092 0.375602 0.013778 O\n0.380871 0.381718 0.510963 O\n0.385771 0.883112 0.022135 O\n0.390750 0.884052 0.517916 O\n0.891814 0.376493 0.017256 O\n0.881002 0.388722 0.514482 O\n0.902275 0.868560 0.024803 O\n0.887736 0.889372 0.511083 O\n0.116261 0.114487 0.148044 O\n0.081219 0.102875 0.636862 O\n0.098454 0.627730 0.149488 O\n0.078084 0.596672 0.632172 O\n0.606985 0.114066 0.147093 O\n0.581533 0.095650 0.631185 O\n0.607540 0.605660 0.144137 O\n0.577805 0.594765 0.633570 O\n0.442926 0.399778 0.361912 O\n0.448386 0.390574 0.852875 O\n0.432252 0.903486 0.361766 O\n0.451608 0.892107 0.857887 O\n0.941899 0.400442 0.367226 O\n0.955679 0.392811 0.859883 O\n0.946920 0.903830 0.359566 O\n0.948049 0.898301 0.861769 O\n0.350006 0.268737 0.145529 O\n0.331130 0.285130 0.631592 O\n0.351560 0.767885 0.147093 O\n0.330262 0.783856 0.634806 O\n0.844537 0.275850 0.149579 O\n0.830624 0.288454 0.635322 O\n0.852705 0.779732 0.146149 O\n0.837390 0.784984 0.638549 O\n0.181472 0.204828 0.361117 O\n0.195965 0.215953 0.858604 O\n0.195462 0.716194 0.366324 O\n0.196336 0.718136 0.855068 O\n0.679709 0.211760 0.362637 O\n0.701512 0.208526 0.852394 O\n0.683106 0.715953 0.358461 O\n0.701340 0.715639 0.858000 O\n0.412746 0.057894 0.236127 O\n0.428865 0.064203 0.748235 O\n0.411713 0.561452 0.236155 O\n0.427965 0.565722 0.747376 O\n0.912165 0.066798 0.234609 O\n0.926289 0.064898 0.748072 O\n0.932518 0.561655 0.251140 O\n0.927661 0.566496 0.750876 O\n0.180337 0.437203 0.250384 O\n0.178005 0.435298 0.749139 O\n0.159291 0.920054 0.235779 O\n0.178816 0.934474 0.749824 O\n0.677032 0.436038 0.252192 O\n0.679299 0.432866 0.749956 O\n0.677179 0.935769 0.248992 O\n0.676499 0.929201 0.748121 O\n",
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"nelements": 4,
"elements": [
"Ca",
"Mg",
"Co",
"O"
],
"chemical_system": "Ca-Co-Mg-O",
"density": 4.174182261943776,
"density_atomic": 0.08254553582521572,
"volume": 1744.4916743276067,
"volume_molar": 7.2955377898950875,
"formula_full": "Ca28 Mg4 Co32 O80",
"formula_reduced": "Ca7Mg(Co2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -990.27246069,
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"formation_energy": null,
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"band_gap": 0.0053999999999998,
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"is_magnetic": true,
"total_magnetization": 93.9910378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.467000Z",
"spacegroup": 1
},
{
"id": "mp-685267",
"created_at": "2022-09-04T14:47:45.314924Z",
"structure_string": "Cr36 Ga12 S72\n1.0\n6.105424 -0.005056 3.517313\n2.030395 5.757585 3.517280\n0.003084 0.001808 63.306418\nCr Ga S\n36 12 72\ndirect\n0.114854 0.633017 0.068747 Cr\n0.632999 0.114907 0.068744 Cr\n0.622787 0.622779 0.014690 Cr\n0.104486 0.633140 0.181028 Cr\n0.633509 0.633514 0.068708 Cr\n0.637963 0.637953 0.120649 Cr\n0.633139 0.104454 0.181027 Cr\n0.119911 0.629847 0.291155 Cr\n0.633193 0.633184 0.181029 Cr\n0.629876 0.119928 0.291146 Cr\n0.634083 0.634089 0.233078 Cr\n0.125094 0.625024 0.402775 Cr\n0.629876 0.629877 0.291148 Cr\n0.625031 0.125088 0.402775 Cr\n0.624600 0.624603 0.347346 Cr\n0.125091 0.625174 0.513845 Cr\n0.624883 0.624886 0.402782 Cr\n0.625194 0.125084 0.513846 Cr\n0.625010 0.624998 0.458327 Cr\n0.124811 0.624578 0.625123 Cr\n0.625075 0.625057 0.513858 Cr\n0.624578 0.124798 0.625125 Cr\n0.625045 0.625043 0.569426 Cr\n0.110814 0.625629 0.737554 Cr\n0.624587 0.624575 0.625125 Cr\n0.625617 0.110831 0.737556 Cr\n0.624200 0.624196 0.680843 Cr\n0.098117 0.631591 0.848299 Cr\n0.625490 0.625470 0.737575 Cr\n0.631597 0.098216 0.848295 Cr\n0.630938 0.630930 0.789985 Cr\n0.100793 0.629215 0.960086 Cr\n0.634440 0.634444 0.848052 Cr\n0.632054 0.632032 0.899807 Cr\n0.629204 0.100783 0.960086 Cr\n0.629026 0.629028 0.960160 Cr\n0.249708 0.249721 0.138950 Ga\n0.251849 0.251870 0.249351 Ga\n0.000567 0.000525 0.333170 Ga\n0.250809 0.250839 0.360840 Ga\n0.000203 0.000176 0.444410 Ga\n0.249660 0.249680 0.472314 Ga\n0.000320 0.000288 0.555482 Ga\n0.999128 0.999091 0.666997 Ga\n0.249800 0.249818 0.583367 Ga\n0.248049 0.248062 0.695062 Ga\n0.248309 0.248312 0.806214 Ga\n0.249651 0.249652 0.916697 Ga\n0.385011 0.385016 0.043186 S\n0.384601 0.384590 0.094019 S\n0.385157 0.841050 0.043210 S\n0.841058 0.385166 0.043209 S\n0.385225 0.385187 0.153961 S\n0.400805 0.866633 0.096203 S\n0.866801 0.866803 0.044402 S\n0.866657 0.400775 0.096202 S\n0.384754 0.384727 0.205086 S\n0.385163 0.844080 0.153955 S\n0.844086 0.385133 0.153957 S\n0.866663 0.866655 0.096187 S\n0.384654 0.384716 0.265084 S\n0.402895 0.865035 0.207446 S\n0.865033 0.402923 0.207444 S\n0.384813 0.384851 0.316162 S\n0.384575 0.845070 0.265071 S\n0.866342 0.866325 0.155671 S\n0.845080 0.384639 0.265064 S\n0.865035 0.865052 0.207455 S\n0.384932 0.384919 0.376163 S\n0.404875 0.863930 0.318593 S\n0.863911 0.404864 0.318595 S\n0.384991 0.385013 0.427193 S\n0.865018 0.864940 0.267221 S\n0.384771 0.845113 0.376144 S\n0.845116 0.384775 0.376144 S\n0.863742 0.863769 0.318593 S\n0.385102 0.385090 0.487241 S\n0.405198 0.864974 0.429442 S\n0.864991 0.405201 0.429439 S\n0.385096 0.385094 0.538272 S\n0.864919 0.864895 0.378357 S\n0.385109 0.844874 0.487221 S\n0.844889 0.385094 0.487222 S\n0.864835 0.864812 0.429441 S\n0.385104 0.385082 0.598375 S\n0.405299 0.865091 0.540508 S\n0.865085 0.405292 0.540507 S\n0.385189 0.385190 0.649401 S\n0.864919 0.864908 0.489466 S\n0.385005 0.844653 0.598371 S\n0.864986 0.865012 0.540498 S\n0.844658 0.384989 0.598370 S\n0.385225 0.385234 0.709286 S\n0.405048 0.865184 0.651625 S\n0.865194 0.405036 0.651624 S\n0.385018 0.385056 0.760543 S\n0.864774 0.864773 0.600641 S\n0.385076 0.846238 0.709270 S\n0.846266 0.385068 0.709266 S\n0.865127 0.865136 0.651612 S\n0.385617 0.385651 0.820486 S\n0.404995 0.865765 0.762577 S\n0.865791 0.404980 0.762577 S\n0.384375 0.846556 0.820527 S\n0.385698 0.385708 0.871472 S\n0.865397 0.865371 0.711535 S\n0.846591 0.384375 0.820525 S\n0.866554 0.866568 0.762548 S\n0.385397 0.385400 0.931624 S\n0.396900 0.869013 0.874282 S\n0.868943 0.396840 0.874289 S\n0.389713 0.389675 0.981231 S\n0.385918 0.844385 0.931597 S\n0.868937 0.869030 0.821897 S\n0.844400 0.385925 0.931594 S\n0.865965 0.866095 0.873925 S\n0.400763 0.865798 0.985310 S\n0.865797 0.400753 0.985308 S\n0.866577 0.866568 0.933362 S\n0.865780 0.865821 0.985281 S\n",
"nsites": 120,
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"elements": [
"Cr",
"Ga",
"S"
],
"chemical_system": "Cr-Ga-S",
"density": 3.7428151148036157,
"density_atomic": 0.05390980479561339,
"volume": 2225.940169046287,
"volume_molar": 11.170770851112444,
"formula_full": "Cr36 Ga12 S72",
"formula_reduced": "Cr3GaS6",
"formula_anonymous": "AB3C6",
"energy": -795.29981449,
"energy_per_atom": -6.627498454083334,
"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:38:20.960000Z",
"spacegroup": 156
}
]
}