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{
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{
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"formula_full": "Np2 N8 O22",
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"updated_at": "2021-11-28T01:36:35.023000Z",
"spacegroup": 167
},
{
"id": "mp-12919",
"created_at": "2022-09-04T14:44:19.491188Z",
"structure_string": "La2 P2 Ir2\n1.0\n-2.085435 2.085435 7.192768\n2.085435 -2.085435 7.192768\n2.085435 2.085435 -7.192768\nLa P Ir\n2 2 2\ndirect\n0.754499 0.254499 0.500000 La\n0.004499 0.004499 0.000000 La\n0.333125 0.833125 0.500000 P\n0.583125 0.583125 0.000000 P\n0.165976 0.665976 0.500000 Ir\n0.415976 0.415976 0.000000 Ir\n",
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"volume": 125.1265182054605,
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"formula_full": "La2 P2 Ir2",
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"updated_at": "2021-11-28T01:36:33.286000Z",
"spacegroup": 109
},
{
"id": "mp-928",
"created_at": "2022-09-04T14:44:17.766041Z",
"structure_string": "Ho2 Ir4\n1.0\n0.000000 3.784221 3.784221\n3.784221 0.000000 3.784221\n3.784221 3.784221 0.000000\nHo Ir\n2 4\ndirect\n0.500000 0.500000 0.500000 Ho\n0.750000 0.750000 0.750000 Ho\n0.125000 0.125000 0.125000 Ir\n0.625000 0.125000 0.125000 Ir\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n",
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"density": 16.83371897364451,
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"spacegroup": 227
},
{
"id": "mp-21440",
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"structure_string": "Nb3 Cr3 Ge3\n1.0\n3.384908 -5.862833 0.000000\n3.384908 5.862833 0.000000\n0.000000 0.000000 3.377340\nNb Cr Ge\n3 3 3\ndirect\n0.000000 0.595791 0.500000 Nb\n0.595791 0.000000 0.500000 Nb\n0.404209 0.404209 0.500000 Nb\n0.256274 0.000000 0.000000 Cr\n0.743726 0.743726 0.000000 Cr\n0.000000 0.256274 0.000000 Cr\n0.666667 0.333333 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.333333 0.666667 0.000000 Ge\n",
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"density": 8.084538900587441,
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"volume": 134.047639992975,
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"formula_full": "Nb3 Cr3 Ge3",
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"spacegroup": 189
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{
"id": "mp-24113",
"created_at": "2022-09-04T14:44:21.357299Z",
"structure_string": "Sn1 H8 N2 F6\n1.0\n3.143218 -5.444214 0.000000\n3.143218 5.444214 0.000000\n0.000000 0.000000 4.840694\nSn H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666667 0.846770 H\n0.666667 0.333333 0.153230 H\n0.510666 0.755333 0.557473 H\n0.244667 0.755333 0.557473 H\n0.244667 0.489334 0.557473 H\n0.755333 0.244667 0.442527 H\n0.489334 0.244667 0.442527 H\n0.755333 0.510666 0.442527 H\n0.333333 0.666667 0.634875 N\n0.666667 0.333333 0.365125 N\n0.304971 0.152485 0.767268 F\n0.847515 0.152485 0.767268 F\n0.847515 0.695029 0.767268 F\n0.152485 0.847515 0.232732 F\n0.695029 0.847515 0.232732 F\n0.152485 0.304971 0.232732 F\n",
"nsites": 17,
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"elements": [
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"H",
"N",
"F"
],
"chemical_system": "F-H-N-Sn",
"density": 2.6939803969720044,
"density_atomic": 0.10261281570663533,
"volume": 165.67131388931097,
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"formula_full": "Sn1 H8 N2 F6",
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},
{
"id": "mp-540725",
"created_at": "2022-09-04T14:44:19.429441Z",
"structure_string": "Cs1 Be4 Al4 B12 O28\n1.0\n7.418220 0.000000 0.000000\n0.000000 7.418220 0.000000\n0.000000 0.000000 7.418220\nCs Be Al B O\n1 4 4 12 28\ndirect\n0.000000 0.000000 0.000000 Cs\n0.739869 0.739869 0.739869 Be\n0.260131 0.739869 0.260131 Be\n0.260131 0.260131 0.739869 Be\n0.739869 0.260131 0.260131 Be\n0.360365 0.360365 0.360365 Al\n0.639635 0.360365 0.639635 Al\n0.639635 0.639635 0.360365 Al\n0.360365 0.639635 0.639635 Al\n0.249494 0.500000 0.000000 B\n0.750506 0.000000 0.500000 B\n0.000000 0.500000 0.249494 B\n0.000000 0.500000 0.750506 B\n0.500000 0.750506 0.000000 B\n0.500000 0.249494 0.000000 B\n0.000000 0.249494 0.500000 B\n0.500000 0.000000 0.249494 B\n0.000000 0.750506 0.500000 B\n0.500000 0.000000 0.750506 B\n0.750506 0.500000 0.000000 B\n0.249494 0.000000 0.500000 B\n0.618444 0.618444 0.618444 O\n0.381556 0.618444 0.381556 O\n0.381556 0.381556 0.618444 O\n0.618444 0.381556 0.381556 O\n0.362089 0.362089 0.095163 O\n0.637911 0.095163 0.637911 O\n0.637911 0.904837 0.362089 O\n0.904837 0.637911 0.362089 O\n0.095163 0.637911 0.637911 O\n0.362089 0.637911 0.904837 O\n0.637911 0.362089 0.904837 O\n0.095163 0.362089 0.362089 O\n0.362089 0.095163 0.362089 O\n0.904837 0.362089 0.637911 O\n0.362089 0.904837 0.637911 O\n0.637911 0.637911 0.095163 O\n0.137028 0.137028 0.596399 O\n0.862972 0.596399 0.862972 O\n0.862972 0.403601 0.137028 O\n0.403601 0.862972 0.137028 O\n0.596399 0.862972 0.862972 O\n0.137028 0.862972 0.403601 O\n0.862972 0.137028 0.403601 O\n0.596399 0.137028 0.137028 O\n0.137028 0.596399 0.137028 O\n0.403601 0.137028 0.862972 O\n0.137028 0.403601 0.862972 O\n0.862972 0.862972 0.596399 O\n",
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"formula_full": "Cs1 Be4 Al4 B12 O28",
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"spacegroup": 215
},
{
"id": "mp-569962",
"created_at": "2022-09-04T14:44:18.429849Z",
"structure_string": "Rb8 Tb40 C16 Br76\n1.0\n12.869340 0.000000 0.000000\n0.000000 14.584778 0.000000\n0.000000 0.000000 23.443451\nTb Rb C Br\n40 8 16 76\ndirect\n0.116385 0.312416 0.978916 Tb\n0.371986 0.586299 0.764652 Tb\n0.100778 0.312619 0.826608 Tb\n0.388188 0.316842 0.172409 Tb\n0.888188 0.683158 0.327591 Tb\n0.388188 0.816842 0.827591 Tb\n0.631294 0.914683 0.587836 Tb\n0.611812 0.183158 0.172409 Tb\n0.111812 0.816842 0.327591 Tb\n0.128014 0.586299 0.264652 Tb\n0.371986 0.086299 0.235348 Tb\n0.868706 0.414683 0.912164 Tb\n0.131294 0.585317 0.087836 Tb\n0.399222 0.312619 0.326608 Tb\n0.888188 0.183158 0.672409 Tb\n0.883615 0.687584 0.021084 Tb\n0.100778 0.812619 0.173392 Tb\n0.600778 0.687381 0.673392 Tb\n0.899222 0.187381 0.826608 Tb\n0.128014 0.086299 0.735348 Tb\n0.368706 0.585317 0.587836 Tb\n0.111812 0.316842 0.672409 Tb\n0.116385 0.812416 0.021084 Tb\n0.383615 0.312416 0.478916 Tb\n0.883615 0.187584 0.978916 Tb\n0.871986 0.413701 0.735348 Tb\n0.616385 0.187584 0.478916 Tb\n0.368706 0.085317 0.412164 Tb\n0.600778 0.187381 0.326608 Tb\n0.399222 0.812619 0.673392 Tb\n0.631294 0.414683 0.412164 Tb\n0.131294 0.085317 0.912164 Tb\n0.871986 0.913701 0.264652 Tb\n0.611812 0.683158 0.827591 Tb\n0.899222 0.687381 0.173392 Tb\n0.628014 0.413701 0.235348 Tb\n0.616385 0.687584 0.521084 Tb\n0.868706 0.914683 0.087836 Tb\n0.383615 0.812416 0.521084 Tb\n0.628014 0.913701 0.764652 Tb\n0.000000 0.750000 0.770872 Rb\n0.000000 0.250000 0.229128 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.250000 0.729128 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.750000 0.270872 Rb\n0.000000 0.000000 0.500000 Rb\n0.968914 0.790426 0.257346 C\n0.031086 0.209574 0.742654 C\n0.969074 0.290855 0.909075 C\n0.531086 0.790426 0.757346 C\n0.030926 0.709145 0.090925 C\n0.031086 0.709574 0.257346 C\n0.030926 0.209145 0.909075 C\n0.530926 0.290855 0.409075 C\n0.530926 0.790855 0.590925 C\n0.969074 0.790855 0.090925 C\n0.469074 0.709145 0.590925 C\n0.468914 0.209574 0.242654 C\n0.968914 0.290426 0.742654 C\n0.531086 0.290426 0.242654 C\n0.468914 0.709574 0.757346 C\n0.469074 0.209145 0.409075 C\n0.743463 0.601717 0.251037 Br\n0.263571 0.171233 0.658494 Br\n0.763608 0.834890 0.507782 Br\n0.756537 0.601717 0.751037 Br\n0.264454 0.658937 0.175051 Br\n0.263571 0.671233 0.341506 Br\n0.763571 0.328767 0.158494 Br\n0.507940 0.506021 0.845210 Br\n0.748188 0.594502 0.926593 Br\n0.736392 0.334890 0.992218 Br\n0.254355 0.404306 0.404139 Br\n0.251812 0.405498 0.073407 Br\n0.492060 0.493979 0.154790 Br\n0.736392 0.834890 0.007782 Br\n0.764454 0.341063 0.324949 Br\n0.992060 0.506021 0.345210 Br\n0.756537 0.101717 0.248963 Br\n0.492060 0.993979 0.845210 Br\n0.507940 0.006021 0.154790 Br\n0.735546 0.841063 0.175051 Br\n0.236392 0.665110 0.507782 Br\n0.000000 0.750000 0.926444 Br\n0.754355 0.595694 0.095861 Br\n0.236429 0.671233 0.841506 Br\n0.007940 0.993979 0.345210 Br\n0.500000 0.250000 0.573556 Br\n0.256537 0.898283 0.251037 Br\n0.754355 0.095694 0.904139 Br\n0.745645 0.595694 0.595861 Br\n0.000000 0.250000 0.073556 Br\n0.503868 0.502392 0.325167 Br\n0.736429 0.328767 0.658494 Br\n0.000000 0.750000 0.423131 Br\n0.264454 0.158937 0.824949 Br\n0.992060 0.006021 0.654790 Br\n0.743463 0.101717 0.748963 Br\n0.245645 0.404306 0.904139 Br\n0.500000 0.500000 0.500000 Br\n0.243463 0.898283 0.751037 Br\n0.236429 0.171233 0.158494 Br\n0.496132 0.497608 0.674833 Br\n0.248188 0.405498 0.573407 Br\n0.764454 0.841063 0.675051 Br\n0.751812 0.094502 0.573407 Br\n0.763571 0.828767 0.841506 Br\n0.003868 0.497608 0.174833 Br\n0.251812 0.905498 0.926593 Br\n0.235546 0.658937 0.675051 Br\n0.245645 0.904306 0.095861 Br\n0.236392 0.165110 0.492218 Br\n0.500000 0.250000 0.076869 Br\n0.000000 0.250000 0.576869 Br\n0.996132 0.502392 0.825167 Br\n0.256537 0.398283 0.748963 Br\n0.751812 0.594502 0.426593 Br\n0.000000 0.500000 0.000000 Br\n0.500000 0.750000 0.426444 Br\n0.000000 0.000000 0.000000 Br\n0.503868 0.002392 0.674833 Br\n0.248188 0.905498 0.426593 Br\n0.496132 0.997608 0.325167 Br\n0.263608 0.665110 0.007782 Br\n0.745645 0.095694 0.404139 Br\n0.748188 0.094502 0.073407 Br\n0.500000 0.750000 0.923131 Br\n0.735546 0.341063 0.824949 Br\n0.254355 0.904306 0.595861 Br\n0.007940 0.493979 0.654790 Br\n0.243463 0.398283 0.248963 Br\n0.500000 0.000000 0.500000 Br\n0.996132 0.002392 0.174833 Br\n0.736429 0.828767 0.341506 Br\n0.263608 0.165110 0.992218 Br\n0.763608 0.334890 0.492218 Br\n0.235546 0.158937 0.324949 Br\n0.003868 0.997608 0.825167 Br\n",
"nsites": 140,
"nelements": 4,
"elements": [
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"Rb",
"C",
"Br"
],
"chemical_system": "Br-C-Rb-Tb",
"density": 5.021193430287004,
"density_atomic": 0.03181635292168725,
"volume": 4400.252924796123,
"volume_molar": 18.92781606623139,
"formula_full": "Rb8 Tb40 C16 Br76",
"formula_reduced": "Rb2Tb10C4Br19",
"formula_anonymous": "A2B4C10D19",
"energy": -732.84028448,
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{
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