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{
"id": "mp-1237309",
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"structure_string": "Zr3 Fe1 F6\n1.0\n-2.874855 -5.137580 0.792415\n-3.093115 5.281689 0.193858\n2.233531 0.739355 -11.879507\nZr Fe F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.105969 0.402947 0.862437 F\n0.894031 0.597053 0.137563 F\n0.937563 0.950160 0.650507 F\n0.062437 0.049840 0.349493 F\n0.612713 0.767112 0.888662 F\n0.387287 0.232888 0.111338 F\n",
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{
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"structure_string": "Zr4 Al4 Pd4\n1.0\n2.699108 -4.597563 0.000000\n2.699108 4.597563 0.000000\n0.000000 0.000000 8.466123\nZr Al Pd\n4 4 4\ndirect\n0.667260 0.332740 0.301760 Zr\n0.335424 0.664576 0.181165 Zr\n0.335424 0.664576 0.818835 Zr\n0.667260 0.332740 0.698240 Zr\n0.003499 0.996501 0.245221 Al\n0.003499 0.996501 0.754779 Al\n0.651347 0.828864 0.500000 Al\n0.171136 0.348653 0.500000 Al\n0.165791 0.834209 0.500000 Pd\n0.337504 0.169392 0.000000 Pd\n0.830608 0.662496 0.000000 Pd\n0.831664 0.168336 0.000000 Pd\n",
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"elements": [
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"formula_full": "Zr4 Al4 Pd4",
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"spacegroup": 38
},
{
"id": "mp-1097373",
"created_at": "2022-09-04T14:41:15.877396Z",
"structure_string": "Sc1 In1 Hg2\n1.0\n-5.654363 6.186409 8.739424\n5.654363 -6.186409 8.739424\n5.654363 6.186409 -8.739424\nSc In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 In\n0.000000 0.248956 0.248956 Hg\n0.000000 0.751044 0.751044 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-In-Sc",
"density": 0.7617477186750029,
"density_atomic": 0.003271107938760602,
"volume": 1222.827272864487,
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"formula_full": "Sc1 In1 Hg2",
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"updated_at": "2021-11-28T01:35:25.531000Z",
"spacegroup": 71
},
{
"id": "mp-1226245",
"created_at": "2022-09-04T14:41:19.395809Z",
"structure_string": "Cr2 Fe2 P4\n1.0\n3.068201 0.000000 0.000000\n0.000000 5.272956 0.000000\n0.000000 0.000000 5.897499\nCr Fe P\n2 2 4\ndirect\n0.500000 0.494640 0.050704 Cr\n0.500000 0.994640 0.949296 Cr\n0.000000 0.505867 0.445315 Fe\n0.000000 0.005867 0.554685 Fe\n0.500000 0.311033 0.676966 P\n0.500000 0.811033 0.323034 P\n0.000000 0.688460 0.809577 P\n0.000000 0.188460 0.190423 P\n",
"nsites": 8,
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"density": 5.9099233931257045,
"density_atomic": 0.08384634901457023,
"volume": 95.41262194505113,
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"formula_full": "Cr2 Fe2 P4",
"formula_reduced": "CrFeP2",
"formula_anonymous": "ABC2",
"energy": -62.32485518,
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"updated_at": "2021-11-28T01:35:17.606000Z",
"spacegroup": 26
},
{
"id": "mp-1211933",
"created_at": "2022-09-04T14:41:19.481240Z",
"structure_string": "Mo8 P9 Br1 N12 O56\n1.0\n9.906669 0.000000 0.000000\n0.000000 9.906669 0.000000\n0.000000 0.000000 15.236341\nMo P Br N O\n8 9 1 12 56\ndirect\n0.148264 0.618525 0.303983 Mo\n0.851736 0.381475 0.303983 Mo\n0.618525 0.851736 0.696017 Mo\n0.381475 0.148264 0.696017 Mo\n0.355056 0.121213 0.338528 Mo\n0.644944 0.878787 0.338528 Mo\n0.121213 0.644944 0.661472 Mo\n0.878787 0.355056 0.661472 Mo\n0.150354 0.313079 0.194277 P\n0.849646 0.686921 0.194277 P\n0.313079 0.849646 0.805723 P\n0.686921 0.150354 0.805723 P\n0.641617 0.156941 0.200369 P\n0.358383 0.843059 0.200369 P\n0.156941 0.358383 0.799631 P\n0.843059 0.641617 0.799631 P\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 Br\n0.178025 0.326011 0.504478 N\n0.821975 0.673989 0.504478 N\n0.326011 0.821975 0.495522 N\n0.673989 0.178025 0.495522 N\n0.000000 0.000000 0.277181 N\n0.000000 0.000000 0.722819 N\n0.290063 0.561732 0.009344 N\n0.709937 0.438268 0.009344 N\n0.561732 0.709937 0.990656 N\n0.438268 0.290063 0.990656 N\n0.500000 0.500000 0.248668 N\n0.500000 0.500000 0.751332 N\n0.633958 0.131093 0.100519 O\n0.366042 0.868907 0.100519 O\n0.131093 0.366042 0.899481 O\n0.868907 0.633958 0.899481 O\n0.244024 0.085176 0.424367 O\n0.755976 0.914824 0.424367 O\n0.085176 0.755976 0.575633 O\n0.914824 0.244024 0.575633 O\n0.702229 0.037083 0.250187 O\n0.297771 0.962917 0.250187 O\n0.037083 0.297771 0.749813 O\n0.962917 0.702229 0.749813 O\n0.490544 0.182732 0.221174 O\n0.509456 0.817268 0.221174 O\n0.182732 0.509456 0.778826 O\n0.817268 0.490544 0.778826 O\n0.277695 0.713006 0.220604 O\n0.722305 0.286994 0.220604 O\n0.713006 0.722305 0.779396 O\n0.286994 0.277695 0.779396 O\n0.000000 0.500000 0.632289 O\n0.500000 0.000000 0.367711 O\n0.196482 0.460277 0.208293 O\n0.803518 0.539723 0.208293 O\n0.460277 0.803518 0.791707 O\n0.539723 0.196482 0.791707 O\n0.193314 0.278338 0.099361 O\n0.806686 0.721662 0.099361 O\n0.278338 0.806686 0.900639 O\n0.721662 0.193314 0.900639 O\n0.266800 0.560226 0.378528 O\n0.733200 0.439774 0.378528 O\n0.560226 0.733200 0.621472 O\n0.439774 0.266800 0.621472 O\n0.000000 0.500000 0.332485 O\n0.500000 0.000000 0.667515 O\n0.004371 0.700355 0.203729 O\n0.995629 0.299645 0.203729 O\n0.700355 0.995629 0.796271 O\n0.299645 0.004371 0.796271 O\n0.216320 0.218689 0.261930 O\n0.783680 0.781311 0.261930 O\n0.218689 0.783680 0.738070 O\n0.781311 0.216320 0.738070 O\n0.428991 0.271481 0.376079 O\n0.571009 0.728519 0.376079 O\n0.271481 0.571009 0.623921 O\n0.728519 0.428991 0.623921 O\n0.232036 0.099229 0.640129 O\n0.767964 0.900771 0.640129 O\n0.099229 0.767964 0.359871 O\n0.900771 0.232036 0.359871 O\n0.118461 0.023614 0.064151 O\n0.881539 0.976386 0.064151 O\n0.023614 0.881539 0.935849 O\n0.976386 0.118461 0.935849 O\n",
"nsites": 86,
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"elements": [
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"P",
"Br",
"N",
"O"
],
"chemical_system": "Br-Mo-N-O-P",
"density": 2.432225039264944,
"density_atomic": 0.05751252856989595,
"volume": 1495.326359985768,
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"formula_full": "Mo8 P9 Br1 N12 O56",
"formula_reduced": "Mo8P9Br(N3O14)4",
"formula_anonymous": "AB8C9D12E56",
"energy": -579.71138586,
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"spacegroup": 81
},
{
"id": "mp-1227271",
"created_at": "2022-09-04T14:41:11.917809Z",
"structure_string": "K6 Rh2 C12 O33\n1.0\n6.892694 0.000000 0.000000\n0.607351 10.374363 0.000000\n0.331003 2.584245 12.307906\nK Rh C O\n6 2 12 33\ndirect\n0.279639 0.317670 0.321914 K\n0.739418 0.704414 0.655267 K\n0.451325 0.865001 0.919806 K\n0.550622 0.144951 0.081885 K\n0.739759 0.252138 0.544655 K\n0.262335 0.750065 0.449677 K\n0.163651 0.184954 0.711194 Rh\n0.839611 0.814174 0.285918 Rh\n0.998504 0.155741 0.921514 C\n0.001482 0.840617 0.074850 C\n0.845152 0.107031 0.850916 C\n0.153195 0.895180 0.143617 C\n0.360890 0.422052 0.646035 C\n0.647034 0.577022 0.357079 C\n0.310942 0.958720 0.637757 C\n0.691401 0.042587 0.357344 C\n0.139593 0.462923 0.647457 C\n0.867913 0.536978 0.352764 C\n0.225057 0.054300 0.536346 C\n0.780091 0.949286 0.458682 C\n0.683351 0.076936 0.889282 O\n0.312068 0.930238 0.104143 O\n0.227544 0.022820 0.446784 O\n0.777224 0.980816 0.548274 O\n0.483209 0.506255 0.622878 O\n0.526072 0.492543 0.385060 O\n0.157115 0.169543 0.551999 O\n0.849931 0.833949 0.443823 O\n0.025649 0.366861 0.681963 O\n0.980802 0.633550 0.317349 O\n0.906429 0.100334 0.753275 O\n0.093532 0.900670 0.241645 O\n0.304362 0.003653 0.727241 O\n0.695591 0.995298 0.268967 O\n0.081627 0.579473 0.616648 O\n0.927849 0.420784 0.382813 O\n0.952421 0.158388 0.017665 O\n0.045929 0.837658 0.978619 O\n0.402186 0.294836 0.669225 O\n0.602939 0.703609 0.331324 O\n0.383234 0.848728 0.630387 O\n0.618437 0.152397 0.364267 O\n0.265514 0.393093 0.967355 O\n0.537507 0.519530 0.104525 O\n0.826931 0.782969 0.857051 O\n0.163024 0.207944 0.142747 O\n0.494041 0.599911 0.850219 O\n0.578186 0.395423 0.151986 O\n0.627469 0.514088 0.869595 O\n0.366804 0.570036 0.127857 O\n0.162532 0.186346 0.874101 O\n0.840132 0.806106 0.124020 O\n0.119745 0.454414 0.994232 O\n",
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"formula_full": "K6 Rh2 C12 O33",
"formula_reduced": "K6Rh2(C4O11)3",
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"energy": -348.08334743,
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"spacegroup": 1
},
{
"id": "mp-1217787",
"created_at": "2022-09-04T14:41:19.483433Z",
"structure_string": "Sr2 Sm2 Mn4 O12\n1.0\n5.539533 0.000000 0.000000\n0.000000 5.540362 0.000000\n0.000000 0.000000 7.725373\nSr Sm Mn O\n2 2 4 12\ndirect\n0.501651 0.266154 0.500000 Sr\n0.001651 0.733846 0.000000 Sr\n0.986002 0.786636 0.500000 Sm\n0.486002 0.213364 0.000000 Sm\n0.999392 0.254468 0.750618 Mn\n0.499392 0.745532 0.250618 Mn\n0.999392 0.254468 0.249382 Mn\n0.499392 0.745532 0.749382 Mn\n0.056601 0.229796 0.500000 O\n0.413241 0.743940 0.500000 O\n0.913241 0.256060 0.000000 O\n0.556601 0.770204 0.000000 O\n0.238272 0.988092 0.786010 O\n0.283588 0.467107 0.208133 O\n0.783588 0.532893 0.291867 O\n0.738272 0.011908 0.713990 O\n0.783588 0.532893 0.708133 O\n0.738272 0.011908 0.286010 O\n0.238272 0.988092 0.213990 O\n0.283588 0.467107 0.791867 O\n",
"nsites": 20,
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"elements": [
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"volume": 237.09956281132068,
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"formula_full": "Sr2 Sm2 Mn4 O12",
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},
{
"id": "mp-568693",
"created_at": "2022-09-04T14:41:11.398673Z",
"structure_string": "Gd2 Al18 Ni6\n1.0\n9.400030 -3.648851 0.000000\n9.400030 3.648851 0.000000\n7.983639 0.000000 6.159234\nGd Al Ni\n2 18 6\ndirect\n0.166864 0.166864 0.166864 Gd\n0.833136 0.833136 0.833136 Gd\n0.051637 0.051637 0.051637 Al\n0.707958 0.500000 0.292042 Al\n0.665919 0.334081 0.000000 Al\n0.102820 0.432245 0.761693 Al\n0.432245 0.761693 0.102820 Al\n0.386626 0.386626 0.386626 Al\n0.334081 0.000000 0.665919 Al\n0.613374 0.613374 0.613374 Al\n0.238307 0.567755 0.897180 Al\n0.567755 0.897180 0.238307 Al\n0.500000 0.292042 0.707958 Al\n0.761693 0.102820 0.432245 Al\n0.948363 0.948363 0.948363 Al\n0.292042 0.707958 0.500000 Al\n0.000000 0.665919 0.334081 Al\n0.717862 0.717862 0.717862 Al\n0.282138 0.282138 0.282138 Al\n0.897180 0.238307 0.567755 Al\n0.242035 0.921564 0.581814 Ni\n0.921564 0.581814 0.242035 Ni\n0.757965 0.418186 0.078436 Ni\n0.078436 0.757965 0.418186 Ni\n0.418186 0.078436 0.757965 Ni\n0.581814 0.242035 0.921564 Ni\n",
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"formula_full": "Gd2 Al18 Ni6",
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{
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