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{
"id": "mp-1187133",
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"structure_string": "Sr6 Fe2\n1.0\n3.925924 -6.799900 0.000000\n3.925924 6.799900 0.000000\n0.000000 0.000000 5.887357\nSr Fe\n6 2\ndirect\n0.178342 0.356684 0.250000 Sr\n0.643316 0.821658 0.250000 Sr\n0.178342 0.821658 0.250000 Sr\n0.821658 0.643316 0.750000 Sr\n0.356684 0.178342 0.750000 Sr\n0.821658 0.178342 0.750000 Sr\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n",
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{
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},
{
"id": "mp-1218553",
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"structure_string": "Sr6 Fe2 Ru2 O11\n1.0\n10.331584 2.755143 0.000000\n-10.331584 2.755143 0.000000\n0.000000 0.384753 5.498301\nSr Fe Ru O\n6 2 2 11\ndirect\n0.990443 0.483309 0.237407 Sr\n0.516691 0.009557 0.762593 Sr\n0.689893 0.821518 0.755426 Sr\n0.178482 0.310107 0.244574 Sr\n0.807028 0.678743 0.251057 Sr\n0.321257 0.192972 0.748943 Sr\n0.101876 0.403733 0.747239 Fe\n0.596267 0.898124 0.252761 Fe\n0.391647 0.085085 0.258935 Ru\n0.914915 0.608353 0.741065 Ru\n0.652426 0.347574 0.500000 O\n0.153711 0.846289 0.000000 O\n0.845166 0.154834 0.500000 O\n0.345111 0.654889 0.000000 O\n0.808766 0.696134 0.757400 O\n0.303866 0.191234 0.242600 O\n0.669191 0.778396 0.276283 O\n0.221604 0.330809 0.723717 O\n0.467666 0.971260 0.281593 O\n0.028740 0.532334 0.718407 O\n0.842454 0.157546 0.000000 O\n",
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"formula_full": "Sr6 Fe2 Ru2 O11",
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},
{
"id": "mp-1208725",
"created_at": "2022-09-04T14:45:16.597308Z",
"structure_string": "Sr6 Fe4 Ag4 S4 O10\n1.0\n-4.009532 4.009551 0.000839\n-4.009455 -4.009473 -0.000010\n-2.006198 2.006241 13.839556\nSr Fe Ag S O\n6 4 4 4 10\ndirect\n0.500001 0.999999 0.999997 Sr\n0.000003 0.500003 0.999999 Sr\n0.135208 0.500004 0.729727 Sr\n0.635225 0.000001 0.729728 Sr\n0.364783 0.999996 0.270272 Sr\n0.864791 0.500002 0.270271 Sr\n0.430942 0.499990 0.137740 Fe\n0.069050 0.000002 0.862257 Fe\n0.930959 0.999988 0.137703 Fe\n0.569011 0.500010 0.862311 Fe\n0.500005 0.249986 0.499998 Ag\n0.000001 0.749986 0.499999 Ag\n0.000000 0.250018 0.499998 Ag\n0.500006 0.750016 0.499998 Ag\n0.315427 0.499998 0.369641 S\n0.815430 0.999994 0.369653 S\n0.184578 0.000002 0.630351 S\n0.684583 0.500003 0.630341 S\n0.499973 0.500001 0.000052 O\n0.000022 0.999999 0.999964 O\n0.671935 0.250027 0.155981 O\n0.171929 0.750039 0.155978 O\n0.828062 0.249981 0.844020 O\n0.328071 0.749964 0.844022 O\n0.171930 0.249958 0.155978 O\n0.671933 0.749967 0.155979 O\n0.328076 0.250034 0.844022 O\n0.828066 0.750034 0.844023 O\n",
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"formula_full": "Sr6 Fe4 Ag4 S4 O10",
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"spacegroup": 139
},
{
"id": "mp-1103214",
"created_at": "2022-09-04T14:47:38.105709Z",
"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n-4.079286 4.079099 -0.000045\n-4.079455 -4.079268 0.000032\n-2.039619 2.039428 11.374533\nSr Fe Cl O\n6 4 4 8\ndirect\n0.500026 0.500036 0.999999 Sr\n0.999993 0.999978 0.999999 Sr\n0.151796 0.999997 0.696388 Sr\n0.651793 0.499996 0.696390 Sr\n0.348197 0.499992 0.303612 Sr\n0.848199 0.000004 0.303612 Sr\n0.424649 0.000006 0.150715 Fe\n0.075362 0.500006 0.849281 Fe\n0.924656 0.499996 0.150713 Fe\n0.575358 0.000012 0.849280 Fe\n0.295221 0.999991 0.409542 Cl\n0.795221 0.500006 0.409536 Cl\n0.204771 0.499996 0.590457 Cl\n0.704775 0.999994 0.590459 Cl\n0.827580 0.249997 0.844842 O\n0.327579 0.749998 0.844843 O\n0.327569 0.250002 0.844859 O\n0.827590 0.749995 0.844829 O\n0.672426 0.249996 0.155141 O\n0.172406 0.749995 0.155178 O\n0.172437 0.249999 0.155130 O\n0.672396 0.750007 0.155193 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cl-Fe-O-Sr",
"density": 4.469437883803438,
"density_atomic": 0.05811548386350887,
"volume": 378.5566003660852,
"volume_molar": 10.362368786507421,
"formula_full": "Sr6 Fe4 Cl4 O8",
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},
{
"id": "mp-1218650",
"created_at": "2022-09-04T14:45:15.910931Z",
"structure_string": "Sr6 Fe4 Mo2 O18\n1.0\n4.004521 8.917173 0.000000\n-4.004521 8.917173 0.000000\n0.000000 1.774495 5.343230\nSr Fe Mo O\n6 4 2 18\ndirect\n0.917541 0.399196 0.843572 Sr\n0.233117 0.766883 0.500000 Sr\n0.600804 0.082459 0.156428 Sr\n0.766883 0.233117 0.500000 Sr\n0.082459 0.600804 0.156428 Sr\n0.399196 0.917541 0.843572 Sr\n0.500000 0.500000 0.000000 Fe\n0.835104 0.835104 0.664311 Fe\n0.164896 0.164896 0.335689 Fe\n0.000000 0.000000 0.000000 Fe\n0.332230 0.332230 0.666093 Mo\n0.667770 0.667770 0.333907 Mo\n0.426083 0.911792 0.330577 O\n0.744303 0.255697 0.000000 O\n0.088208 0.573917 0.669423 O\n0.911792 0.426083 0.330577 O\n0.255697 0.744303 0.000000 O\n0.573917 0.088208 0.669423 O\n0.079047 0.079047 0.190970 O\n0.406337 0.406337 0.857232 O\n0.738845 0.738845 0.532571 O\n0.593663 0.593663 0.142768 O\n0.920953 0.920953 0.809030 O\n0.261155 0.261155 0.467429 O\n0.578528 0.578528 0.639873 O\n0.907131 0.907131 0.323243 O\n0.245104 0.245104 0.976865 O\n0.092869 0.092869 0.676757 O\n0.421472 0.421472 0.360127 O\n0.754896 0.754896 0.023135 O\n",
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"elements": [
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"formula_full": "Sr6 Fe4 Mo2 O18",
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"spacegroup": 12
},
{
"id": "mp-1245511",
"created_at": "2022-09-04T14:42:50.075414Z",
"structure_string": "Sr6 Fe4 N8\n1.0\n7.067760 0.068903 -0.167329\n-5.301766 6.775016 0.000000\n-0.224533 -0.175708 5.496528\nSr Fe N\n6 4 8\ndirect\n0.250990 0.990969 0.055923 Sr\n0.749010 0.739979 0.444077 Sr\n0.749010 0.009031 0.944077 Sr\n0.250990 0.260021 0.555923 Sr\n0.000000 0.596438 0.750000 Sr\n0.000000 0.403562 0.250000 Sr\n0.580245 0.163457 0.572338 Fe\n0.419755 0.583212 0.927662 Fe\n0.419755 0.836543 0.427662 Fe\n0.580245 0.416788 0.072338 Fe\n0.254916 0.938350 0.528893 N\n0.745084 0.683433 0.971107 N\n0.745084 0.061650 0.471107 N\n0.254916 0.316567 0.028893 N\n0.644043 0.269082 0.888881 N\n0.355957 0.625039 0.611119 N\n0.355957 0.730918 0.111119 N\n0.644043 0.374961 0.388881 N\n",
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"formula_full": "Sr6 Fe4 N8",
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},
{
"id": "mp-1079306",
"created_at": "2022-09-04T14:45:36.631458Z",
"structure_string": "Sr6 Fe4 O10\n1.0\n3.393595 -4.078005 -0.000018\n0.000009 2.039056 10.616191\n-3.393596 -4.078006 -0.000023\nSr Fe O\n6 4 10\ndirect\n0.500000 0.000002 0.000000 Sr\n0.000001 0.000002 0.500001 Sr\n0.593694 0.374758 0.093691 Sr\n0.093691 0.374758 0.593694 Sr\n0.906307 0.625245 0.406310 Sr\n0.406310 0.625246 0.906307 Sr\n0.548260 0.193053 0.548257 Fe\n0.951741 0.806949 0.951743 Fe\n0.048252 0.193064 0.048271 Fe\n0.451736 0.806906 0.451721 Fe\n0.500002 0.000001 0.499999 O\n0.000000 0.000002 0.000001 O\n0.702017 0.808027 0.702013 O\n0.202015 0.808027 0.202019 O\n0.297984 0.191977 0.297985 O\n0.797987 0.191977 0.797986 O\n0.595759 0.383089 0.595762 O\n0.095760 0.383088 0.095760 O\n0.404241 0.616915 0.404241 O\n0.904241 0.616915 0.904239 O\n",
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{
"id": "mp-556960",
"created_at": "2022-09-04T14:42:05.485995Z",
"structure_string": "Sr6 Fe4 Se12 O36\n1.0\n13.648898 -4.460326 0.000000\n13.648898 4.460326 0.000000\n12.191307 0.000000 7.586762\nSr Fe Se O\n6 4 12 36\ndirect\n0.838346 0.661654 0.250000 Sr\n0.250000 0.838346 0.661654 Sr\n0.161654 0.338346 0.750000 Sr\n0.750000 0.161654 0.338346 Sr\n0.338346 0.750000 0.161654 Sr\n0.661654 0.250000 0.838346 Sr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n0.912044 0.193396 0.482997 Se\n0.806604 0.517003 0.087956 Se\n0.017003 0.306604 0.587956 Se\n0.193396 0.482997 0.912044 Se\n0.587956 0.017003 0.306604 Se\n0.482997 0.912044 0.193396 Se\n0.982997 0.693396 0.412044 Se\n0.517003 0.087956 0.806604 Se\n0.693396 0.412044 0.982997 Se\n0.087956 0.806604 0.517003 Se\n0.412044 0.982997 0.693396 Se\n0.306604 0.587956 0.017003 Se\n0.551318 0.846640 0.437178 O\n0.662453 0.683563 0.994624 O\n0.153360 0.562822 0.448682 O\n0.937178 0.346640 0.051318 O\n0.332896 0.572332 0.688011 O\n0.811989 0.927668 0.167104 O\n0.062822 0.653360 0.948682 O\n0.005376 0.337547 0.316437 O\n0.948682 0.062822 0.653360 O\n0.072332 0.832896 0.188011 O\n0.816437 0.837547 0.505376 O\n0.162453 0.494624 0.183563 O\n0.311989 0.667104 0.427668 O\n0.994624 0.662453 0.683563 O\n0.688011 0.332896 0.572332 O\n0.505376 0.816437 0.837547 O\n0.448682 0.153360 0.562822 O\n0.572332 0.688011 0.332896 O\n0.667104 0.427668 0.311989 O\n0.846640 0.437178 0.551318 O\n0.051318 0.937178 0.346640 O\n0.316437 0.005376 0.337547 O\n0.562822 0.448682 0.153360 O\n0.346640 0.051318 0.937178 O\n0.183563 0.162453 0.494624 O\n0.494624 0.183563 0.162453 O\n0.337547 0.316437 0.005376 O\n0.927668 0.167104 0.811989 O\n0.437178 0.551318 0.846640 O\n0.832896 0.188011 0.072332 O\n0.653360 0.948682 0.062822 O\n0.188011 0.072332 0.832896 O\n0.837547 0.505376 0.816437 O\n0.683563 0.994624 0.662453 O\n0.167104 0.811989 0.927668 O\n0.427668 0.311989 0.667104 O\n",
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"volume": 923.7419061527507,
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"formula_full": "Sr6 Fe4 Se12 O36",
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{
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"created_at": "2022-09-04T14:43:04.593341Z",
"structure_string": "Sr6 Fe5 Ag3 Se4 O10\n1.0\n2.864200 -14.411087 0.000000\n2.864200 14.411087 0.000000\n0.000000 0.000000 5.730329\nSr Fe Ag Se O\n6 5 3 4 10\ndirect\n0.500000 0.000000 0.752149 Sr\n0.000000 0.500000 0.247851 Sr\n0.130144 0.373819 0.251256 Sr\n0.626181 0.869856 0.748744 Sr\n0.373819 0.130144 0.748744 Sr\n0.869856 0.626181 0.251256 Sr\n0.066339 0.431947 0.750005 Fe\n0.568053 0.933661 0.249995 Fe\n0.431947 0.066339 0.249995 Fe\n0.933661 0.568053 0.750005 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.173709 0.298846 0.763208 Se\n0.701154 0.826291 0.236792 Se\n0.298846 0.173709 0.236792 Se\n0.826291 0.701154 0.763208 Se\n0.500000 0.000000 0.247205 O\n0.000000 0.500000 0.752795 O\n0.327711 0.672289 0.500000 O\n0.827605 0.172395 0.000000 O\n0.827886 0.172114 0.500000 O\n0.327727 0.672273 0.000000 O\n0.172114 0.827886 0.500000 O\n0.672273 0.327727 0.000000 O\n0.672289 0.327711 0.500000 O\n0.172395 0.827605 0.000000 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ag-Fe-O-Se-Sr",
"density": 5.631805896291443,
"density_atomic": 0.059190007917133684,
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"volume_molar": 10.174252330614701,
"formula_full": "Sr6 Fe5 Ag3 Se4 O10",
"formula_reduced": "Sr6Fe5Ag3(Se2O5)2",
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"updated_at": "2021-11-28T01:35:55.096000Z",
"spacegroup": 21
},
{
"id": "mp-1246649",
"created_at": "2022-09-04T14:41:33.496065Z",
"structure_string": "Sr6 Fe6 N10\n1.0\n5.573125 -0.031815 0.006782\n-0.672792 7.110063 -0.013569\n-1.910998 -2.902213 7.778136\nSr Fe N\n6 6 10\ndirect\n0.814160 0.416029 0.611167 Sr\n0.185840 0.583971 0.388833 Sr\n0.660758 0.860828 0.874736 Sr\n0.339242 0.139172 0.125264 Sr\n0.660309 0.679666 0.211063 Sr\n0.339691 0.320334 0.788937 Sr\n0.910786 0.321943 0.977699 Fe\n0.089214 0.678057 0.022301 Fe\n0.676720 0.962981 0.574546 Fe\n0.323280 0.037019 0.425454 Fe\n0.090120 0.890968 0.705679 Fe\n0.909880 0.109032 0.294321 Fe\n0.919277 0.118919 0.780750 N\n0.080723 0.881081 0.219250 N\n0.798288 0.722706 0.532952 N\n0.201712 0.277294 0.467048 N\n0.760762 0.529297 0.919882 N\n0.239238 0.470703 0.080118 N\n0.353572 0.945051 0.612753 N\n0.646428 0.054949 0.387247 N\n0.165000 0.776333 0.868259 N\n0.835000 0.223667 0.131741 N\n",
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"elements": [
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],
"chemical_system": "Fe-N-Sr",
"density": 5.397219134478606,
"density_atomic": 0.07144496104196822,
"volume": 307.9293441993306,
"volume_molar": 8.429062976831174,
"formula_full": "Sr6 Fe6 N10",
"formula_reduced": "Sr3Fe3N5",
"formula_anonymous": "A3B3C5",
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"energy_above_hull": null,
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"energy_uncorrected": -154.28935566,
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"updated_at": "2021-11-28T01:35:25.747000Z",
"spacegroup": 2
},
{
"id": "mp-7191",
"created_at": "2022-09-04T14:45:18.369513Z",
"structure_string": "Sr6 Ga2 N6\n1.0\n3.813590 -6.605332 0.000000\n3.813590 6.605332 0.000000\n0.000000 0.000000 5.446433\nSr Ga N\n6 2 6\ndirect\n0.642236 0.713407 0.750000 Sr\n0.928828 0.642236 0.250000 Sr\n0.713407 0.071172 0.250000 Sr\n0.286593 0.928828 0.750000 Sr\n0.071172 0.357764 0.750000 Sr\n0.357764 0.286593 0.250000 Sr\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.904910 0.598436 0.750000 N\n0.306474 0.904910 0.250000 N\n0.598436 0.693526 0.250000 N\n0.401564 0.306474 0.750000 N\n0.693526 0.095090 0.750000 N\n0.095090 0.401564 0.250000 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ga-N-Sr",
"density": 4.533980497461684,
"density_atomic": 0.05102197002046005,
"volume": 274.39160021429853,
"volume_molar": 11.803034570372512,
"formula_full": "Sr6 Ga2 N6",
"formula_reduced": "Sr3GaN3",
"formula_anonymous": "AB3C3",
"energy": -77.25976874999999,
"energy_per_atom": -5.518554910714285,
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"energy_uncorrected": -75.09376875,
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"total_magnetization": 0.0008206,
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"updated_at": "2021-11-28T01:37:06.104000Z",
"spacegroup": 176
}
]
}