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{
"id": "jvasp-103940",
"created_at": "2022-09-04T14:36:51.748268Z",
"updated_at": "2022-09-04T14:36:51.748278Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.430871 0.003373 -1.560805\n-0.597716 5.623625 -1.682741\n-0.032265 -0.019033 6.977235\nMg H C O\n2 4 6 8\ndirect\n0.522574 0.482781 0.185362 Mg\n0.030327 0.982790 0.185360 Mg\n0.847332 0.511885 0.715282 H\n0.937631 0.812336 0.694732 H\n0.124640 0.312323 0.694720 H\n0.235547 0.011894 0.715283 H\n0.171621 0.826060 0.698703 C\n0.894630 0.326050 0.698702 C\n0.400785 0.789520 0.896471 C\n0.183348 0.699819 0.479697 C\n0.663879 0.199817 0.479698 C\n0.863226 0.289518 0.896478 C\n0.406677 0.110598 0.454532 O\n0.743969 0.213605 0.321745 O\n0.415356 0.610591 0.454527 O\n0.610955 0.319531 0.920292 O\n0.676872 0.819533 0.920272 O\n0.097308 0.243844 0.038475 O\n0.308700 0.743837 0.038478 O\n0.945315 0.713605 0.321745 O\n",
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{
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"structure_string": "Sr1 Pr1 Sc1 O4\n1.0\n3.854074 0.013215 -5.746025\n-0.345984 3.838536 -5.746025\n-0.012036 -0.013215 6.918855\nSr Pr Sc O\n1 1 1 4\ndirect\n0.645891 0.645892 0.000001 Sr\n0.360964 0.360965 0.000000 Pr\n0.005661 0.005661 0.000000 Sc\n0.490451 0.990452 0.500000 O\n0.990450 0.490452 0.499999 O\n0.831239 0.831240 0.000001 O\n0.175344 0.175344 0.000000 O\n",
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"density_atomic": 0.06875842531216386,
"volume": 101.80570552946695,
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"formula_full": "Sr1 Pr1 Sc1 O4",
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{
"id": "jvasp-103643",
"created_at": "2022-09-04T14:36:51.645541Z",
"updated_at": "2022-09-04T14:36:51.645565Z",
"structure_string": "Sm2 Mn4 Si2 C2\n1.0\n5.633934 0.010103 0.000000\n-4.359719 3.568496 0.000000\n0.000000 0.000000 7.001528\nSm Mn Si C\n2 4 2 2\ndirect\n0.546126 0.453874 0.250000 Sm\n0.453874 0.546126 0.750000 Sm\n0.831780 0.168218 0.063267 Mn\n0.168219 0.831782 0.936734 Mn\n0.168219 0.831782 0.563267 Mn\n0.831780 0.168218 0.436734 Mn\n0.266835 0.733166 0.250000 Si\n0.733164 0.266834 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"density": 7.0703496217699655,
"density_atomic": 0.07088588552936777,
"volume": 141.07180753010465,
"volume_molar": 8.495542822139182,
"formula_full": "Sm2 Mn4 Si2 C2",
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"formula_anonymous": "ABCD2",
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{
"id": "jvasp-104011",
"created_at": "2022-09-04T14:36:51.634367Z",
"updated_at": "2022-09-04T14:36:51.634387Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.421855 -0.064144 0.274256\n1.428171 4.195667 0.329308\n-0.011557 -0.140125 19.251801\nSn H C F\n2 24 12 4\ndirect\n0.314439 0.714661 0.536515 Sn\n0.212519 0.443385 0.059705 Sn\n0.830859 -0.012115 0.902186 H\n0.490517 0.962416 0.955348 H\n0.384142 0.598007 0.876695 H\n0.750371 0.557058 0.829965 H\n0.077571 0.740294 0.367266 H\n0.695086 0.394127 0.442199 H\n0.573967 0.798295 0.411847 H\n0.286716 0.256684 0.292383 H\n0.650113 0.159636 0.334181 H\n0.355534 0.770504 0.245674 H\n0.717484 0.682558 0.287713 H\n0.150606 0.364179 0.410857 H\n0.543756 0.128699 0.784995 H\n0.177244 0.163069 0.830430 H\n0.721678 0.506765 0.725382 H\n0.669398 0.844334 0.669180 H\n0.649986 0.300395 0.621558 H\n0.590048 0.274589 0.177458 H\n0.254732 0.409964 0.657184 H\n0.947144 0.201011 0.219125 H\n0.961953 0.757604 0.171708 H\n0.641376 0.782212 0.120328 H\n0.132547 0.704744 0.761196 H\n0.104446 0.057887 0.711106 H\n0.444533 0.360831 0.317643 C\n0.548358 0.728165 0.856402 C\n0.487518 0.602141 0.431751 C\n0.267790 0.523665 0.382968 C\n0.674708 0.843291 0.917066 C\n0.560719 0.572901 0.263746 C\n0.740529 0.395561 0.200473 C\n0.545131 0.682480 0.693294 C\n0.269682 0.863671 0.741475 C\n0.846369 0.610903 0.145912 C\n0.448720 0.502063 0.638318 C\n0.381163 -0.005745 0.803825 C\n0.083602 0.990617 0.040777 F\n0.196029 0.200627 0.539089 F\n0.822958 0.824944 0.536970 F\n0.874119 0.558916 0.953705 F\n",
"nsites": 42,
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"elements": [
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],
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"density_atomic": 0.11695975035143108,
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"volume_molar": 5.1489001489017925,
"formula_full": "Sn2 H24 C12 F4",
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{
"id": "jvasp-101095",
"created_at": "2022-09-04T14:36:42.640242Z",
"updated_at": "2022-09-04T14:36:42.640261Z",
"structure_string": "U3 Al3 Co1 Rh2\n1.0\n6.747499 0.000000 0.000000\n-3.373749 5.843506 0.000000\n0.000000 -0.000000 4.099833\nU Al Co Rh\n3 3 1 2\ndirect\n0.683219 0.912004 0.500000 U\n0.228786 0.316782 0.500000 U\n0.087997 0.771215 0.500000 U\n0.667925 0.571011 -0.000000 Al\n0.903086 0.332076 -0.000000 Al\n0.428990 0.096914 -0.000000 Al\n0.000000 0.000000 0.000000 Co\n0.333334 0.666667 -0.000000 Rh\n0.666667 0.333334 0.500000 Rh\n",
"nsites": 9,
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"Rh"
],
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"density": 10.886305043316632,
"density_atomic": 0.05567497356118048,
"volume": 161.65252400362652,
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"formula_full": "U3 Al3 Co1 Rh2",
"formula_reduced": "U3Al3CoRh2",
"formula_anonymous": "AB2C3D3",
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"spacegroup": 174
},
{
"id": "jvasp-8576",
"created_at": "2022-09-04T14:37:03.723803Z",
"updated_at": "2022-09-04T14:37:03.723827Z",
"structure_string": "K2 Os1 Cl4 O2\n1.0\n5.863889 0.107106 -2.788500\n-3.551876 5.358915 -0.915758\n0.070990 -0.107106 6.492757\nK Os Cl O\n2 1 4 2\ndirect\n0.499999 0.750000 0.250000 K\n0.500000 0.250000 0.750000 K\n0.000000 0.000000 0.000000 Os\n0.510390 0.755195 0.755196 Cl\n0.489609 0.244804 0.244804 Cl\n-0.000001 0.244803 0.755196 Cl\n-0.000001 0.755195 0.244803 Cl\n-0.000001 0.790654 0.790655 O\n-0.000000 0.209344 0.209344 O\n",
"nsites": 9,
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"density_atomic": 0.043706962551961534,
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"formula_full": "K2 Os1 Cl4 O2",
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},
{
"id": "jvasp-47578",
"created_at": "2022-09-04T14:36:40.586565Z",
"updated_at": "2022-09-04T14:36:40.586588Z",
"structure_string": "Li2 Ti3 Co1 O8\n1.0\n5.882892 -0.040103 -0.028357\n2.906716 5.114786 -0.028357\n2.906716 1.678193 4.831718\nLi Ti Co O\n2 3 1 8\ndirect\n0.119334 0.119334 0.119334 Li\n0.500118 0.500117 0.500117 Li\n0.007416 0.498607 0.498607 Ti\n0.498607 0.498608 0.007415 Ti\n0.498607 0.007415 0.498607 Ti\n0.882922 0.882922 0.882920 Co\n0.258677 0.258677 0.258676 O\n0.251714 0.711903 0.251713 O\n0.251714 0.251713 0.711902 O\n0.711902 0.251714 0.251713 O\n0.282657 0.746582 0.746582 O\n0.746582 0.746583 0.282655 O\n0.746583 0.282656 0.746582 O\n0.743175 0.743175 0.743174 O\n",
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"formula_full": "Li2 Ti3 Co1 O8",
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{
"id": "jvasp-106195",
"created_at": "2022-09-04T14:36:51.575289Z",
"updated_at": "2022-09-04T14:36:51.575317Z",
"structure_string": "Rb2 Cu1 Mo1 Cl6\n1.0\n6.099796 0.000000 3.521719\n2.033265 5.750944 3.521719\n0.000000 0.000000 7.043438\nRb Cu Mo Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Mo\n0.752488 0.247512 0.247512 Cl\n0.247513 0.247512 0.752488 Cl\n0.247513 0.752487 0.752488 Cl\n0.247513 0.752487 0.247513 Cl\n0.752488 0.247512 0.752488 Cl\n0.752489 0.752487 0.247512 Cl\n",
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{
"id": "jvasp-107389",
"created_at": "2022-09-04T14:36:51.563224Z",
"updated_at": "2022-09-04T14:36:51.563242Z",
"structure_string": "K1 Rb2 Co1 F6\n1.0\n5.320036 -0.000000 3.071524\n1.773345 5.015778 3.071524\n-0.000000 -0.000000 6.143049\nK Rb Co F\n1 2 1 6\ndirect\n0.500001 0.500000 0.499999 K\n0.750001 0.750000 0.749998 Rb\n0.250000 0.250000 0.249999 Rb\n0.000000 0.000000 0.000000 Co\n0.785528 0.214473 0.214472 F\n0.785528 0.785527 0.214471 F\n0.214473 0.214473 0.785527 F\n0.214474 0.785527 0.785526 F\n0.785528 0.214473 0.785526 F\n0.214474 0.785527 0.214472 F\n",
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{
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"created_at": "2022-09-04T14:36:43.214589Z",
"updated_at": "2022-09-04T14:36:43.214619Z",
"structure_string": "Ni2 P2 Se3 S3\n1.0\n5.717840 0.011809 -1.688869\n-2.813853 5.228779 0.857671\n-0.080463 0.044901 6.652346\nNi P Se S\n2 2 3 3\ndirect\n0.331345 0.670968 0.995184 Ni\n0.665093 0.324312 0.993300 Ni\n0.954759 0.013563 0.829017 P\n0.046559 -0.001045 0.177525 P\n0.568148 0.651854 0.748865 Se\n0.075919 0.634861 0.246395 Se\n0.438531 0.355513 0.249405 Se\n0.270381 0.004816 0.767382 S\n0.722398 -0.001856 0.229689 S\n0.926870 0.347013 0.763240 S\n",
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{
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"created_at": "2022-09-04T14:36:43.507126Z",
"updated_at": "2022-09-04T14:36:43.507143Z",
"structure_string": "K1 Rb2 Tb1 Cl6\n1.0\n6.776136 -0.000000 3.912204\n2.258712 6.388602 3.912204\n-0.000000 -0.000000 7.824408\nTb K Rb Cl\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.762549 0.237452 0.237451 Cl\n0.237452 0.237452 0.762548 Cl\n0.237452 0.762548 0.762548 Cl\n0.237452 0.762548 0.237452 Cl\n0.762549 0.237452 0.762548 Cl\n0.762548 0.762548 0.237451 Cl\n",
"nsites": 10,
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],
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"formula_full": "K1 Rb2 Tb1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-10996",
"created_at": "2022-09-04T14:36:39.957647Z",
"updated_at": "2022-09-04T14:36:39.957668Z",
"structure_string": "Ba2 Nd1 Nb1 O6\n1.0\n5.326427 -0.000000 3.075214\n1.775476 5.021804 3.075214\n0.000000 -0.000000 6.150428\nBa Nd Nb O\n2 1 1 6\ndirect\n0.750001 0.749999 0.749999 Ba\n0.250000 0.250000 0.250000 Ba\n0.500001 0.500000 0.499999 Nd\n0.000000 0.000000 0.000000 Nb\n0.232478 0.767522 0.767522 O\n0.232478 0.767522 0.232477 O\n0.767523 0.232477 0.767522 O\n0.232478 0.232477 0.767522 O\n0.767523 0.232477 0.232477 O\n0.767524 0.767522 0.232476 O\n",
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"formula_full": "Ba2 Nd1 Nb1 O6",
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}
]
}