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{
"id": "jvasp-105256",
"created_at": "2022-09-04T14:36:56.030423Z",
"updated_at": "2022-09-04T14:36:56.030441Z",
"structure_string": "Sn2 Pb6\n1.0\n6.984667 0.000000 0.000000\n-3.492334 6.048899 0.000000\n0.000000 -0.000000 5.817887\nSn Pb\n2 6\ndirect\n0.333334 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.168307 0.336614 0.250000 Pb\n0.663387 0.831693 0.250000 Pb\n0.168307 0.831693 0.250000 Pb\n0.831694 0.663386 0.750000 Pb\n0.336614 0.168307 0.750000 Pb\n0.831694 0.168307 0.750000 Pb\n",
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{
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"structure_string": "Sn2 Pb2 S4\n1.0\n0.000000 3.180053 0.000000\n0.000000 0.000000 3.841111\n19.046626 0.000000 0.000000\nSn Pb S\n2 2 4\ndirect\n0.500000 0.000218 0.412612 Sn\n0.500000 -0.000218 0.912612 Sn\n0.500000 0.500554 0.584744 Pb\n0.500000 0.499445 0.084744 Pb\n0.500000 0.500205 0.325520 S\n0.500000 0.499795 0.825520 S\n0.500000 0.000536 0.677624 S\n0.500000 -0.000536 0.177624 S\n",
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{
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"structure_string": "Sn2 Pb2 S4\n1.0\n4.124458 0.000000 0.000000\n0.000000 4.333286 0.000000\n0.000000 0.000000 11.630510\nSn Pb S\n2 2 4\ndirect\n0.500000 0.381892 0.373543 Sn\n0.500000 0.618109 0.873543 Sn\n-0.000000 0.127419 0.617048 Pb\n-0.000000 0.872582 0.117048 Pb\n-0.000000 0.215881 0.858371 S\n-0.000000 0.784120 0.358371 S\n0.500000 0.311956 0.151039 S\n0.500000 0.688045 0.651039 S\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.03848637336668675,
"volume": 207.865779500146,
"volume_molar": 15.64746229171252,
"formula_full": "Sn2 Pb2 S4",
"formula_reduced": "SnPbS2",
"formula_anonymous": "ABC2",
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"spacegroup": 26
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{
"id": "jvasp-100447",
"created_at": "2022-09-04T14:36:40.814591Z",
"updated_at": "2022-09-04T14:36:40.814610Z",
"structure_string": "Sn2 Pb2 N4\n1.0\n4.033410 0.000000 -0.000000\n0.000000 4.033410 0.000000\n0.000000 0.000000 8.195612\nSn Pb N\n2 2 4\ndirect\n0.750000 0.750000 0.605332 Sn\n0.250000 0.250000 0.394668 Sn\n0.750000 0.750000 0.134988 Pb\n0.250000 0.250000 0.865012 Pb\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.750000 0.857110 N\n0.250000 0.250000 0.142889 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.815810362199633,
"density_atomic": 0.06000174154405114,
"volume": 133.32946334777108,
"volume_molar": 10.036609946694231,
"formula_full": "Sn2 Pb2 N4",
"formula_reduced": "SnPbN2",
"formula_anonymous": "ABC2",
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"spacegroup": 129
},
{
"id": "jvasp-12342",
"created_at": "2022-09-04T14:38:13.770757Z",
"updated_at": "2022-09-04T14:38:13.770775Z",
"structure_string": "Sn2 Pb2 F8\n1.0\n4.390267 -0.000000 0.000000\n0.000000 4.390267 -0.000000\n0.000000 -0.000000 10.191161\nSn Pb F\n2 2 8\ndirect\n0.500000 0.000000 0.128784 Sn\n0.000000 0.500000 0.871216 Sn\n0.500000 0.000000 0.621095 Pb\n0.000000 0.500000 0.378905 Pb\n0.500000 0.000000 0.336033 F\n0.000000 0.500000 0.663967 F\n0.000000 0.000000 0.500000 F\n0.500000 0.500000 0.500000 F\n0.500000 0.500000 0.191592 F\n0.000000 0.000000 0.191592 F\n0.000000 0.000000 0.808408 F\n0.500000 0.500000 0.808408 F\n",
"nsites": 12,
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"elements": [
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"F"
],
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"density": 6.795094082174539,
"density_atomic": 0.061090786573451045,
"volume": 196.4289653657035,
"volume_molar": 9.85769065644526,
"formula_full": "Sn2 Pb2 F8",
"formula_reduced": "SnPbF4",
"formula_anonymous": "ABC4",
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"spacegroup": 129
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{
"id": "jvasp-111007",
"created_at": "2022-09-04T14:38:39.319021Z",
"updated_at": "2022-09-04T14:38:39.319043Z",
"structure_string": "Sn2 Pb1 Se3\n1.0\n4.320298 0.000000 0.000000\n-2.160149 3.741488 0.000000\n0.000000 0.000000 10.590894\nSn Pb Se\n2 1 3\ndirect\n0.333333 0.666667 0.664008 Sn\n0.666667 0.333334 0.335992 Sn\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.172898 Se\n0.666667 0.333334 0.827102 Se\n0.000000 0.000000 0.500000 Se\n",
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],
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"density_atomic": 0.035047784377068625,
"volume": 171.1948445998125,
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"formula_full": "Sn2 Pb1 Se3",
"formula_reduced": "Sn2PbSe3",
"formula_anonymous": "AB2C3",
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"spacegroup": 164
},
{
"id": "jvasp-15822",
"created_at": "2022-09-04T14:35:56.686644Z",
"updated_at": "2022-09-04T14:35:56.686672Z",
"structure_string": "Sn2 P6\n1.0\n5.593711 0.032338 0.628381\n0.565327 5.565164 0.628381\n0.035581 0.032338 5.628783\nSn P\n2 6\ndirect\n0.744201 0.744200 0.744200 Sn\n0.255800 0.255800 0.255799 Sn\n0.202020 0.202020 0.743173 P\n0.202020 0.743173 0.202019 P\n0.797980 0.256827 0.797979 P\n0.797981 0.797980 0.256826 P\n0.256827 0.797980 0.797980 P\n0.743173 0.202020 0.202019 P\n",
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"elements": [
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"density": 4.018668083550647,
"density_atomic": 0.04574179051243828,
"volume": 174.8947715071322,
"volume_molar": 13.165511652549842,
"formula_full": "Sn2 P6",
"formula_reduced": "SnP3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.32001455,
"spacegroup": 166
},
{
"id": "jvasp-56274",
"created_at": "2022-09-04T14:37:49.994023Z",
"updated_at": "2022-09-04T14:37:49.994050Z",
"structure_string": "Sn2 P2 Cl18\n1.0\n6.195717 0.000000 -0.000000\n0.000000 9.708417 -3.194200\n-0.000000 -0.080439 10.220068\nSn P Cl\n2 2 18\ndirect\n0.886466 0.250000 0.750000 Sn\n0.113534 0.750000 0.250000 Sn\n0.500000 0.750000 0.750000 P\n0.500000 0.250000 0.250000 P\n0.874847 0.398793 0.601207 Cl\n0.730384 0.431290 0.931290 Cl\n0.125154 0.601207 0.398793 Cl\n0.729247 0.750000 0.250000 Cl\n0.315201 0.587613 0.723869 Cl\n0.269617 0.931290 0.431290 Cl\n0.269617 0.568710 0.068710 Cl\n0.315201 0.912387 0.776132 Cl\n0.315201 0.276132 0.412387 Cl\n0.270754 0.250000 0.750000 Cl\n0.125154 0.898793 0.101207 Cl\n0.684800 0.412387 0.276132 Cl\n0.684800 0.723869 0.587613 Cl\n0.684800 0.776132 0.912387 Cl\n0.315201 0.223869 0.087613 Cl\n0.730384 0.068710 0.568710 Cl\n0.684800 0.087613 0.223869 Cl\n0.874847 0.101207 0.898793 Cl\n",
"nsites": 22,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-P-Sn",
"density": 2.5389997412517897,
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"volume": 613.1513489689577,
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"formula_full": "Sn2 P2 Cl18",
"formula_reduced": "SnPCl9",
"formula_anonymous": "ABC9",
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"spacegroup": 67
},
{
"id": "jvasp-98491",
"created_at": "2022-09-04T14:36:20.774214Z",
"updated_at": "2022-09-04T14:36:20.774229Z",
"structure_string": "Sn2 P2 Cl18\n1.0\n6.923251 -0.019140 -0.693271\n-1.082173 8.753604 -1.580833\n-0.008309 0.058880 9.460873\nSn P Cl\n2 2 18\ndirect\n0.381455 0.361956 0.316148 Sn\n0.618545 0.638044 0.683852 Sn\n0.047832 0.186409 0.777030 P\n0.952168 0.813591 0.222970 P\n0.625237 0.411451 0.792549 Cl\n0.158946 0.904945 0.125007 Cl\n0.841054 0.095055 0.874993 Cl\n0.741570 0.944193 0.232288 Cl\n0.258430 0.055807 0.767712 Cl\n0.059497 0.800784 0.419741 Cl\n0.940503 0.199215 0.580259 Cl\n0.150911 0.389334 0.886646 Cl\n0.849089 0.610666 0.113354 Cl\n0.724186 0.483006 0.446780 Cl\n0.483763 0.774621 0.889111 Cl\n0.516237 0.225378 0.110889 Cl\n0.960836 0.718141 0.763642 Cl\n0.039164 0.281858 0.236358 Cl\n0.583522 0.847398 0.555124 Cl\n0.416478 0.152602 0.444876 Cl\n0.374763 0.588549 0.207451 Cl\n0.275814 0.516994 0.553220 Cl\n",
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"volume": 573.8029983037129,
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"formula_full": "Sn2 P2 Cl18",
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{
"id": "jvasp-111006",
"created_at": "2022-09-04T14:38:45.609341Z",
"updated_at": "2022-09-04T14:38:45.609373Z",
"structure_string": "Sn2 P2\n1.0\n4.164289 0.000000 0.000000\n-2.082144 3.606380 0.000000\n-0.000000 -0.000000 7.002967\nSn P\n2 2\ndirect\n0.333334 0.666667 0.669266 Sn\n0.666667 0.333333 0.330734 Sn\n0.000000 0.000000 0.842989 P\n0.000000 0.000000 0.157012 P\n",
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"volume": 105.17061837814886,
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"formula_anonymous": "AB",
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"spacegroup": 164
},
{
"id": "jvasp-19033",
"created_at": "2022-09-04T14:38:10.239449Z",
"updated_at": "2022-09-04T14:38:10.239473Z",
"structure_string": "Sn2 P14 Au6\n1.0\n0.000000 6.388321 -0.007486\n11.143644 0.000000 0.000000\n0.000000 -2.096028 -6.180800\nSn P Au\n2 14 6\ndirect\n0.688874 0.250000 0.961133 Sn\n0.311125 0.750000 0.038867 Sn\n0.719523 0.592529 0.804452 P\n0.280476 0.092529 0.195548 P\n0.834676 0.578390 0.166168 P\n0.165324 0.078390 0.833833 P\n0.165324 0.421610 0.833833 P\n0.719523 0.907470 0.804452 P\n0.834676 0.921610 0.166168 P\n0.201180 0.911496 0.290333 P\n0.798820 0.411496 0.709668 P\n0.798820 0.088504 0.709668 P\n0.201180 0.588503 0.290333 P\n0.736505 0.750000 0.286283 P\n0.263494 0.250000 0.713718 P\n0.280476 0.407470 0.195548 P\n0.069194 0.250000 0.317388 Au\n0.315586 0.599211 0.686215 Au\n0.684414 0.099211 0.313786 Au\n0.684414 0.400789 0.313786 Au\n0.315586 0.900788 0.686215 Au\n0.930806 0.750000 0.682613 Au\n",
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"formula_full": "Sn2 P14 Au6",
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{
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"created_at": "2022-09-04T14:38:07.191347Z",
"updated_at": "2022-09-04T14:38:07.191369Z",
"structure_string": "Sn2 O4\n1.0\n-2.801500 -1.641605 -0.031145\n0.007417 3.208329 -0.500705\n-0.974756 1.838030 -9.298155\nSn O\n2 4\ndirect\n0.997628 0.999528 0.502068 Sn\n0.997934 -0.000049 0.002080 Sn\n0.740161 0.484556 0.388342 O\n0.588954 0.182055 0.115462 O\n0.255091 0.514510 0.615801 O\n0.406908 0.817837 0.888704 O\n",
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}
]
}