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{
"id": "jvasp-97374",
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"structure_string": "Na4 Li12 Si24\n1.0\n3.805379 0.000000 0.000000\n0.000000 10.338113 0.000000\n0.000000 0.000000 17.930670\nNa Li Si\n4 12 24\ndirect\n0.250000 0.748447 0.575796 Na\n0.750000 0.248448 0.924204 Na\n0.250000 0.751552 0.075796 Na\n0.750000 0.251552 0.424204 Na\n0.750000 0.563773 0.313156 Li\n0.250000 0.436226 0.686844 Li\n0.250000 0.063774 0.186844 Li\n0.750000 0.936226 0.813156 Li\n0.250000 0.014947 0.932062 Li\n0.750000 0.907379 0.473060 Li\n0.750000 0.592621 0.973060 Li\n0.250000 0.407379 0.026940 Li\n0.250000 0.485053 0.432062 Li\n0.750000 0.514946 0.567938 Li\n0.750000 0.985053 0.067938 Li\n0.250000 0.092621 0.526940 Li\n0.250000 0.501732 0.883672 Si\n0.250000 0.998267 0.383672 Si\n0.750000 0.001733 0.616328 Si\n0.750000 0.259365 0.116545 Si\n0.250000 0.743472 0.248704 Si\n0.250000 0.759365 0.383455 Si\n0.750000 0.240635 0.616545 Si\n0.750000 0.256527 0.751296 Si\n0.750000 0.498267 0.116328 Si\n0.250000 0.740635 0.883455 Si\n0.250000 0.138172 0.795475 Si\n0.250000 0.974660 0.695692 Si\n0.750000 0.638171 0.704525 Si\n0.250000 0.361828 0.295475 Si\n0.250000 0.334500 0.553822 Si\n0.750000 0.665499 0.446178 Si\n0.750000 0.834500 0.946178 Si\n0.250000 0.165499 0.053822 Si\n0.750000 0.243472 0.251296 Si\n0.750000 0.025340 0.304308 Si\n0.750000 0.474660 0.804308 Si\n0.250000 0.525340 0.195692 Si\n0.750000 0.861828 0.204525 Si\n0.250000 0.756527 0.748704 Si\n",
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{
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"updated_at": "2022-09-04T14:36:05.100409Z",
"structure_string": "K12 As4 Se16\n1.0\n9.382438 0.000000 0.000000\n0.000000 9.847314 0.000000\n0.000000 0.000000 10.943059\nK As Se\n12 4 16\ndirect\n0.858380 0.086411 0.750000 K\n0.641621 0.586411 0.250000 K\n0.141621 0.913589 0.250000 K\n0.358380 0.413589 0.750000 K\n0.933356 0.307701 0.454615 K\n0.566644 0.807701 0.545385 K\n0.066644 0.692299 0.954615 K\n0.433356 0.192299 0.045385 K\n0.066644 0.692299 0.545385 K\n0.433356 0.192299 0.454615 K\n0.933356 0.307701 0.045385 K\n0.566644 0.807701 0.954615 K\n0.223217 0.475097 0.250000 As\n0.276783 0.975097 0.750000 As\n0.776783 0.524902 0.750000 As\n0.723218 0.024902 0.250000 As\n0.503283 0.903466 0.250000 Se\n0.996718 0.403466 0.750000 Se\n0.324974 0.740758 0.750000 Se\n0.175026 0.240758 0.250000 Se\n0.675026 0.259242 0.250000 Se\n0.824974 0.759241 0.750000 Se\n0.853660 0.971506 0.429359 Se\n0.646340 0.471506 0.570641 Se\n0.353660 0.528493 0.070641 Se\n0.146340 0.028493 0.570641 Se\n0.353660 0.528493 0.429359 Se\n0.853660 0.971506 0.070641 Se\n0.646340 0.471506 0.929359 Se\n0.003282 0.596534 0.250000 Se\n0.146340 0.028493 0.929359 Se\n0.496718 0.096534 0.750000 Se\n",
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{
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"created_at": "2022-09-04T14:36:05.237111Z",
"updated_at": "2022-09-04T14:36:05.237138Z",
"structure_string": "Ho4 Mn4 O12\n1.0\n5.245049 -0.000000 0.000000\n-0.000000 5.640878 0.000000\n0.000000 0.000000 7.540811\nHo Mn O\n4 4 12\ndirect\n0.980137 0.075561 0.250000 Ho\n0.519865 0.575561 0.250000 Ho\n0.019864 0.924440 0.750000 Ho\n0.480135 0.424441 0.750000 Ho\n0.499999 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.499999 0.000000 0.500000 Mn\n0.388658 0.963533 0.250000 O\n0.888659 0.536468 0.750000 O\n0.694554 0.309330 0.444072 O\n0.694554 0.309330 0.055927 O\n0.194554 0.190670 0.944073 O\n0.805446 0.809329 0.444072 O\n0.305447 0.690672 0.555927 O\n0.305447 0.690672 0.944073 O\n0.805446 0.809329 0.055927 O\n0.194554 0.190670 0.555927 O\n0.111341 0.463534 0.250000 O\n0.611340 0.036468 0.750000 O\n",
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{
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"updated_at": "2022-09-04T14:36:05.206182Z",
"structure_string": "Ho4 Pd4\n1.0\n0.000000 4.557290 -0.000000\n0.000000 0.000000 5.522067\n6.910686 0.000000 0.000000\nHo Pd\n4 4\ndirect\n0.250000 0.355132 0.683207 Ho\n0.250000 0.144869 0.183206 Ho\n0.750000 0.644869 0.316794 Ho\n0.750000 0.855132 0.816794 Ho\n0.250000 0.842777 0.542567 Pd\n0.250000 0.657224 0.042567 Pd\n0.750000 0.157224 0.457434 Pd\n0.750000 0.342777 0.957434 Pd\n",
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{
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"created_at": "2022-09-04T14:36:05.695073Z",
"updated_at": "2022-09-04T14:36:05.695094Z",
"structure_string": "Y4 Cu4\n1.0\n0.000000 4.478634 -0.000000\n0.000000 -0.000000 5.392883\n7.128435 0.000000 0.000000\nY Cu\n4 4\ndirect\n0.250000 0.362941 0.681775 Y\n0.250000 0.137059 0.181775 Y\n0.749999 0.637058 0.318225 Y\n0.749999 0.862941 0.818226 Y\n0.250000 0.869456 0.533763 Cu\n0.250000 0.630543 0.033762 Cu\n0.749999 0.130544 0.466238 Cu\n0.749999 0.369456 0.966238 Cu\n",
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{
"id": "jvasp-91475",
"created_at": "2022-09-04T14:36:05.896713Z",
"updated_at": "2022-09-04T14:36:05.896732Z",
"structure_string": "K4 P4 O8 F8\n1.0\n6.338510 -0.000000 0.000000\n0.000000 7.542972 0.000000\n0.000000 0.000000 7.643453\nK P O F\n4 4 8 8\ndirect\n0.250000 0.142839 0.137033 K\n0.750000 0.642839 0.362967 K\n0.250000 0.357161 0.637033 K\n0.750000 0.857161 0.862966 K\n0.250000 0.814573 0.610882 P\n0.750000 0.185427 0.389117 P\n0.750000 0.314572 0.889117 P\n0.250000 0.685427 0.110882 P\n0.544532 0.220256 0.888386 O\n0.044532 0.779744 0.111614 O\n0.955468 0.220256 0.888386 O\n0.455468 0.779744 0.111614 O\n0.455468 0.720256 0.611614 O\n0.544532 0.279744 0.388386 O\n0.955468 0.279744 0.388386 O\n0.044532 0.720256 0.611614 O\n0.750000 0.457035 0.043985 F\n0.750000 0.045008 0.233057 F\n0.750000 0.454992 0.733057 F\n0.750000 0.042965 0.543985 F\n0.250000 0.954992 0.766943 F\n0.250000 0.545008 0.266943 F\n0.250000 0.957035 0.456015 F\n0.250000 0.542965 0.956015 F\n",
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{
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"created_at": "2022-09-04T14:36:05.803939Z",
"updated_at": "2022-09-04T14:36:05.803966Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.929530 0.000000 0.000000\n0.000000 6.356285 0.000000\n0.000000 0.000000 9.404382\nLi Mn P O\n4 4 4 16\ndirect\n0.019490 0.250000 0.333045 Li\n0.480510 0.250000 0.833045 Li\n0.980510 0.750001 0.666955 Li\n0.519490 0.750001 0.166955 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.478528 0.750001 0.820329 P\n0.021472 0.750001 0.320329 P\n0.521472 0.250000 0.179671 P\n0.978528 0.250000 0.679671 P\n0.083572 0.750001 0.155323 O\n0.416428 0.750001 0.655323 O\n0.788633 0.750001 0.855285 O\n0.711367 0.750001 0.355285 O\n0.151446 0.548591 0.381040 O\n0.348554 0.548591 0.881040 O\n0.651446 0.451409 0.118960 O\n0.651446 0.048591 0.118960 O\n0.583572 0.250000 0.344677 O\n0.211367 0.250000 0.144715 O\n0.288633 0.250000 0.644715 O\n0.916428 0.250000 0.844677 O\n0.348554 0.951410 0.881040 O\n0.848554 0.048591 0.618960 O\n0.848554 0.451409 0.618960 O\n0.151446 0.951410 0.381040 O\n",
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{
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"created_at": "2022-09-04T14:36:06.333444Z",
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"structure_string": "Na4 Cd4 P4 O16\n1.0\n5.083198 0.000000 0.000000\n0.000000 6.561643 0.000000\n0.000000 0.000000 10.909231\nNa Cd P O\n4 4 4 16\ndirect\n0.499996 0.499588 -0.000004 Na\n0.500005 0.999588 0.000004 Na\n-0.000005 0.999588 0.500004 Na\n0.000005 0.499588 0.499996 Na\n0.020475 0.249584 0.214553 Cd\n0.479525 0.249584 0.714553 Cd\n0.520475 0.749584 0.285447 Cd\n0.979526 0.749584 0.785447 Cd\n0.569955 0.249585 0.397881 P\n0.930046 0.249585 0.897881 P\n0.430046 0.749585 0.602119 P\n0.069954 0.749585 0.102119 P\n0.766689 0.749585 0.103888 O\n0.233311 0.249585 0.896112 O\n0.193866 0.561451 0.169756 O\n0.306134 0.937714 0.669761 O\n0.693866 0.437714 0.330239 O\n0.193866 0.937714 0.169761 O\n0.806134 0.437714 0.830239 O\n0.820681 0.249591 0.030939 O\n0.179320 0.749591 0.969061 O\n0.679320 0.249591 0.530939 O\n0.320680 0.749591 0.469061 O\n0.693867 0.061451 0.330244 O\n0.306134 0.561451 0.669755 O\n0.806134 0.061451 0.830244 O\n0.266689 0.249585 0.396112 O\n0.733312 0.749585 0.603888 O\n",
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"structure_string": "K4 N4 O12\n1.0\n5.430182 -0.000000 0.000000\n0.000000 6.121955 0.000000\n0.000000 0.000000 9.113376\nK N O\n4 4 12\ndirect\n0.750000 0.742046 0.582850 K\n0.750000 0.242046 0.917151 K\n0.250000 0.757953 0.082849 K\n0.250000 0.257954 0.417151 K\n0.250000 0.901753 0.742890 N\n0.750000 0.598246 0.242890 N\n0.250000 0.401754 0.757111 N\n0.750000 0.098246 0.257111 N\n0.952989 0.597461 0.312911 O\n0.047010 0.902537 0.812911 O\n0.547010 0.097462 0.187089 O\n0.750000 0.604479 0.103362 O\n0.750000 0.104480 0.396638 O\n0.250000 0.895520 0.603362 O\n0.547010 0.597461 0.312911 O\n0.047010 0.402538 0.687089 O\n0.952989 0.097462 0.187089 O\n0.452990 0.902537 0.812911 O\n0.452990 0.402538 0.687089 O\n0.250000 0.395520 0.896638 O\n",
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{
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"created_at": "2022-09-04T14:36:06.114163Z",
"updated_at": "2022-09-04T14:36:06.114184Z",
"structure_string": "Ba4 Sc8 Te16\n1.0\n4.297208 0.000000 0.000000\n-0.000000 13.399938 0.000000\n0.000000 0.000000 15.640352\nBa Sc Te\n4 8 16\ndirect\n0.750000 0.762676 0.327772 Ba\n0.750000 0.262676 0.172228 Ba\n0.250000 0.737324 0.827771 Ba\n0.250000 0.237324 0.672228 Ba\n0.250000 0.580401 0.096480 Sc\n0.750000 0.419599 0.903520 Sc\n0.250000 0.056009 0.890365 Sc\n0.750000 0.919599 0.596480 Sc\n0.750000 0.943991 0.109635 Sc\n0.250000 0.556009 0.609635 Sc\n0.750000 0.443991 0.390365 Sc\n0.250000 0.080401 0.403520 Sc\n0.250000 0.878141 0.473729 Te\n0.750000 0.121859 0.526271 Te\n0.250000 0.378141 0.026271 Te\n0.750000 0.621859 0.973729 Te\n0.250000 0.797014 0.148997 Te\n0.750000 0.202986 0.851003 Te\n0.250000 0.297014 0.351003 Te\n0.250000 0.588149 0.426350 Te\n0.750000 0.411851 0.573650 Te\n0.750000 0.911851 0.926349 Te\n0.250000 0.971645 0.715533 Te\n0.750000 0.028355 0.284467 Te\n0.250000 0.471645 0.784467 Te\n0.750000 0.528355 0.215533 Te\n0.750000 0.702986 0.648997 Te\n0.250000 0.088149 0.073650 Te\n",
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{
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"created_at": "2022-09-04T14:36:06.219756Z",
"updated_at": "2022-09-04T14:36:06.219776Z",
"structure_string": "Np8 S12\n1.0\n3.876281 0.000000 0.000000\n-0.000000 10.383823 0.000000\n0.000000 0.000000 10.563936\nNp S\n8 12\ndirect\n0.250000 0.316643 0.991871 Np\n0.750000 0.683357 0.008129 Np\n0.750000 0.816642 0.508129 Np\n0.250000 0.183357 0.491871 Np\n0.250000 0.508095 0.312794 Np\n0.750000 0.491904 0.687207 Np\n0.750000 0.008096 0.187206 Np\n0.250000 0.991904 0.812794 Np\n0.750000 0.796817 0.771772 S\n0.250000 0.203183 0.228228 S\n0.250000 0.944445 0.374986 S\n0.750000 0.055555 0.625015 S\n0.750000 0.444445 0.125014 S\n0.750000 0.130527 0.949432 S\n0.250000 0.630527 0.550568 S\n0.750000 0.369473 0.449432 S\n0.750000 0.703183 0.271772 S\n0.250000 0.869473 0.050568 S\n0.250000 0.555555 0.874986 S\n0.250000 0.296817 0.728228 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Np",
"S"
],
"chemical_system": "Np-S",
"density": 8.907056412994159,
"density_atomic": 0.04703614333241102,
"volume": 425.20492929569497,
"volume_molar": 12.803219680322613,
"formula_full": "Np8 S12",
"formula_reduced": "Np2S3",
"formula_anonymous": "A2B3",
"energy_above_hull": 3.889638000000001,
"spacegroup": 62
}
]
}