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{
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{
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{
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"structure_string": "Pr6 Cu2 Sn2 S14\n1.0\n5.119045 -8.866447 -0.000000\n5.119045 8.866447 -0.000000\n-0.000000 -0.000000 6.075723\nPr Cu Sn S\n6 2 2 14\ndirect\n0.779058 0.642686 0.261773 Pr\n0.863629 0.220943 0.261773 Pr\n0.136371 0.779058 0.761773 Pr\n0.357314 0.136371 0.261773 Pr\n0.642687 0.863630 0.761773 Pr\n0.220943 0.357314 0.761773 Pr\n0.000000 0.000000 0.715461 Cu\n0.000000 0.000000 0.215462 Cu\n0.666668 0.333333 0.835190 Sn\n0.333333 0.666668 0.335190 Sn\n0.087604 0.515562 0.505419 S\n0.155397 0.254800 0.229870 S\n0.333333 0.666668 0.944362 S\n0.900597 0.155397 0.729869 S\n0.745201 0.900598 0.229870 S\n0.254800 0.099403 0.729869 S\n0.572042 0.087604 0.005420 S\n0.844604 0.745201 0.729869 S\n0.666668 0.333333 0.444362 S\n0.484439 0.572042 0.505419 S\n0.427959 0.912397 0.505419 S\n0.099403 0.844604 0.229870 S\n0.912397 0.484439 0.005420 S\n0.515562 0.427959 0.005420 S\n",
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{
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"created_at": "2022-09-04T14:38:47.762559Z",
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"structure_string": "La6 Be2 Ga2 S14\n1.0\n9.931650 -0.000000 0.000000\n-4.965825 8.601061 0.000000\n-0.000000 -0.000000 6.457078\nLa Be Ga S\n6 2 2 14\ndirect\n0.376552 0.211560 0.727154 La\n0.788440 0.164992 0.727154 La\n0.623448 0.788440 0.227154 La\n0.835008 0.623448 0.727154 La\n0.211560 0.835008 0.227154 La\n0.164992 0.376552 0.227154 La\n0.000000 0.000000 0.337770 Be\n0.000000 0.000000 -0.162230 Be\n0.333333 0.666667 0.649713 Ga\n0.666666 0.333333 0.149712 Ga\n0.129804 0.895937 0.810583 S\n0.895937 0.766132 0.310583 S\n0.766132 0.870195 0.810583 S\n0.104063 0.233868 0.810583 S\n0.529189 0.087650 0.008499 S\n0.558461 0.470811 0.008499 S\n0.666666 0.333333 0.504812 S\n0.912349 0.441539 0.008499 S\n0.441538 0.529189 0.508499 S\n0.087650 0.558461 0.508499 S\n0.233868 0.129805 0.310583 S\n0.333333 0.666667 0.004812 S\n0.470810 0.912349 0.508499 S\n0.870195 0.104063 0.310583 S\n",
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{
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"structure_string": "Mo2 P2 Cl18\n1.0\n6.828360 -0.031588 0.037365\n-0.911728 8.851546 0.080320\n-0.971558 -1.808959 9.107577\nMo P Cl\n2 2 18\ndirect\n0.883178 0.369110 0.323794 Mo\n0.116821 0.630890 0.676205 Mo\n0.546852 0.185311 0.777607 P\n0.453147 0.814689 0.222393 P\n0.238693 0.946313 0.230479 Cl\n0.761306 0.053687 0.769520 Cl\n0.560979 0.803473 0.422213 Cl\n0.439021 0.196527 0.577787 Cl\n0.550779 0.284407 0.236793 Cl\n0.449220 0.715593 0.763207 Cl\n0.874720 0.588554 0.214179 Cl\n0.125280 0.411446 0.785820 Cl\n0.988314 0.764333 0.879651 Cl\n0.651566 0.390733 0.886894 Cl\n0.915643 0.160758 0.444788 Cl\n0.084356 0.839242 0.555212 Cl\n0.779246 0.515376 0.552022 Cl\n0.220753 0.484624 0.447978 Cl\n0.335764 0.093435 0.876415 Cl\n0.664236 0.906565 0.123585 Cl\n0.011686 0.235667 0.120348 Cl\n0.348434 0.609267 0.113106 Cl\n",
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"created_at": "2022-09-04T14:37:50.199381Z",
"updated_at": "2022-09-04T14:37:50.199401Z",
"structure_string": "Lu4 P4 S16\n1.0\n0.000000 8.128957 0.322207\n6.447472 0.000000 0.000000\n0.000000 -6.359142 -10.784139\nLu P S\n4 4 16\ndirect\n0.561474 0.326006 0.166631 Lu\n0.438526 0.826006 0.333369 Lu\n0.438527 0.673993 0.833369 Lu\n0.561474 0.173993 0.666631 Lu\n0.702379 0.225664 0.967320 P\n0.297622 0.725664 0.532680 P\n0.297622 0.774335 0.032680 P\n0.702379 0.274336 0.467320 P\n0.244287 0.553923 0.130335 S\n0.755713 0.053923 0.369665 S\n0.735561 0.953418 0.892282 S\n0.264439 0.453418 0.607718 S\n0.264439 0.046582 0.107717 S\n0.735561 0.546582 0.392282 S\n0.876121 0.245388 0.157884 S\n0.411798 0.266997 0.910615 S\n0.123880 0.754612 0.842115 S\n0.876121 0.254612 0.657884 S\n0.244287 0.946077 0.630335 S\n0.588203 0.766997 0.589385 S\n0.588203 0.733002 0.089385 S\n0.411798 0.233003 0.410615 S\n0.123879 0.745388 0.342115 S\n0.755713 0.446077 0.869665 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Lu",
"P",
"S"
],
"chemical_system": "Lu-P-S",
"density": 4.021406721906529,
"density_atomic": 0.04347831620006959,
"volume": 551.9992975248105,
"volume_molar": 13.8509061213147,
"formula_full": "Lu4 P4 S16",
"formula_reduced": "LuPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.0181602083333336,
"spacegroup": 14
}
]
}