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{
"id": "jvasp-119690",
"created_at": "2022-09-04T14:38:52.216749Z",
"updated_at": "2022-09-04T14:38:52.216778Z",
"structure_string": "Li8 Cr4 O8\n1.0\n3.481875 0.123466 -0.697767\n1.414856 9.776639 1.572172\n-0.003302 0.015627 5.787218\nLi Cr O\n8 4 8\ndirect\n0.807113 0.740342 0.894422 Li\n0.307127 0.990336 0.644448 Li\n0.807137 0.240341 0.394422 Li\n0.307145 0.490338 0.144446 Li\n0.192856 0.759663 0.605552 Li\n0.692868 0.009660 0.355576 Li\n0.192877 0.259665 0.105554 Li\n0.692890 0.509660 0.855580 Li\n0.500021 0.250002 0.749995 Cr\n-0.000024 0.000001 0.000002 Cr\n0.500008 0.750000 0.249990 Cr\n0.000000 0.499998 0.500012 Cr\n0.732507 0.666012 0.597517 O\n0.232521 0.916009 0.347527 O\n0.732524 0.166013 0.097522 O\n0.232540 0.416014 0.847527 O\n0.267462 0.833988 0.902476 O\n0.767483 0.083987 0.652480 O\n0.267483 0.333992 0.402472 O\n0.767492 0.583991 0.152481 O\n",
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{
"id": "jvasp-118057",
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"updated_at": "2022-09-04T14:38:52.217435Z",
"structure_string": "Sn1 H1 Cl3\n1.0\n3.245718 1.873916 3.066015\n-3.245718 1.873916 3.066015\n0.000000 -3.747833 3.066015\nSn H Cl\n1 1 3\ndirect\n0.466945 0.466945 0.466945 Sn\n0.974746 0.974746 0.974746 H\n0.839209 0.839209 0.319657 Cl\n0.839210 0.319656 0.839209 Cl\n0.319656 0.839210 0.839209 Cl\n",
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"formula_full": "Sn1 H1 Cl3",
"formula_reduced": "SnHCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 160
},
{
"id": "jvasp-118678",
"created_at": "2022-09-04T14:38:52.223176Z",
"updated_at": "2022-09-04T14:38:52.223202Z",
"structure_string": "Ca1 Mg1\n1.0\n3.350609 -0.000000 0.000000\n0.000000 3.350609 0.000000\n0.000000 -0.000000 6.683909\nCa Mg\n1 1\ndirect\n0.000000 0.000000 0.250004 Ca\n0.000000 0.000000 0.749997 Mg\n",
"nsites": 2,
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"density": 1.4247618471081889,
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"volume": 75.03744358532755,
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"formula_full": "Ca1 Mg1",
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"spacegroup": 123
},
{
"id": "jvasp-119201",
"created_at": "2022-09-04T14:38:52.223533Z",
"updated_at": "2022-09-04T14:38:52.223552Z",
"structure_string": "Co4 P2 S6\n1.0\n5.469588 0.000000 0.000000\n0.000000 5.462325 0.018896\n0.000000 -0.013508 5.482661\nCo P S\n4 2 6\ndirect\n0.501227 0.495902 0.752092 Co\n0.001226 0.504097 0.247909 Co\n0.497696 0.998884 0.245709 Co\n0.997696 0.001115 0.754292 Co\n0.115806 0.887098 0.132496 P\n0.615806 0.112901 0.867504 P\n0.883225 0.619908 0.633080 S\n0.383224 0.380090 0.366921 S\n0.885096 0.114024 0.364109 S\n0.385096 0.885975 0.635892 S\n0.116953 0.380983 0.867130 S\n0.616953 0.619016 0.132871 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.967984576057791,
"density_atomic": 0.07325782160643123,
"volume": 163.80503455956617,
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"formula_full": "Co4 P2 S6",
"formula_reduced": "Co2PS3",
"formula_anonymous": "AB2C3",
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"spacegroup": 4
},
{
"id": "jvasp-111937",
"created_at": "2022-09-04T14:38:52.223710Z",
"updated_at": "2022-09-04T14:38:52.223737Z",
"structure_string": "Li3 V4 Fe1 O8\n1.0\n5.040969 0.022145 2.941358\n1.700584 4.745512 2.941358\n0.026464 0.018715 5.888509\nLi V Fe O\n3 4 1 8\ndirect\n-0.000000 0.500000 0.000000 Li\n0.500000 -0.000001 0.000000 Li\n-0.000001 0.000000 0.500000 Li\n0.499999 0.500000 0.500001 V\n0.000000 0.000000 0.000000 V\n0.500000 -0.000000 0.500000 V\n-0.000001 0.500000 0.500000 V\n0.500000 0.499999 0.000001 Fe\n0.745384 0.745385 0.742850 O\n0.254212 0.746404 0.243255 O\n0.746404 0.254211 0.243255 O\n0.254615 0.254615 0.257151 O\n0.247870 0.247872 0.751764 O\n0.745787 0.253595 0.756746 O\n0.253594 0.745788 0.756746 O\n0.752128 0.752128 0.248237 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "Li3 V4 Fe1 O8",
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{
"id": "jvasp-119944",
"created_at": "2022-09-04T14:38:52.225754Z",
"updated_at": "2022-09-04T14:38:52.225782Z",
"structure_string": "Ba1 Cd1 Cl1\n1.0\n0.000000 3.883762 3.883762\n3.883762 -0.000000 3.883762\n3.883762 3.883762 0.000000\nBa Cd Cl\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"spacegroup": 216
},
{
"id": "jvasp-117971",
"created_at": "2022-09-04T14:38:52.226270Z",
"updated_at": "2022-09-04T14:38:52.226284Z",
"structure_string": "Ca1 C3\n1.0\n4.731413 -0.541143 -0.035440\n-2.389266 -2.967442 0.128146\n-0.020834 3.120038 -3.609384\nCa C\n1 3\ndirect\n0.992215 0.967511 -0.065326 Ca\n0.285304 0.054409 0.521664 C\n0.402765 0.877619 0.639001 C\n0.285278 0.465883 0.639155 C\n",
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"elements": [
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"volume": 53.71925912310623,
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"formula_full": "Ca1 C3",
"formula_reduced": "CaC3",
"formula_anonymous": "AB3",
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"spacegroup": 155
},
{
"id": "jvasp-117668",
"created_at": "2022-09-04T14:38:52.229325Z",
"updated_at": "2022-09-04T14:38:52.229341Z",
"structure_string": "Be1 Tl1 Cl1\n1.0\n3.260792 -0.000000 -0.000000\n0.000000 3.260792 0.000000\n0.000000 -0.000000 7.998790\nBe Tl Cl\n1 1 1\ndirect\n0.000000 0.000000 0.465486 Be\n0.000000 0.000000 0.132280 Tl\n0.000000 0.000000 0.691794 Cl\n",
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"spacegroup": 99
},
{
"id": "jvasp-122046",
"created_at": "2022-09-04T14:38:52.232976Z",
"updated_at": "2022-09-04T14:38:52.233004Z",
"structure_string": "Ho8 Sn4 Au8\n1.0\n7.890231 0.000000 0.000000\n0.000000 7.890231 0.000000\n-0.000000 -0.000000 7.453818\nHo Sn Au\n8 4 8\ndirect\n0.839950 0.160050 0.500000 Ho\n0.160050 0.839950 0.500000 Ho\n0.339950 0.339950 -0.000000 Ho\n0.660050 0.660050 -0.000000 Ho\n0.679131 0.679131 0.500000 Ho\n0.320869 0.320869 0.500000 Ho\n0.179131 0.820869 -0.000000 Ho\n0.820869 0.179131 -0.000000 Ho\n-0.000000 0.500000 0.250000 Sn\n0.500000 -0.000000 0.750000 Sn\n-0.000000 0.500000 0.750000 Sn\n0.500000 -0.000000 0.250000 Sn\n0.628249 0.371751 0.269641 Au\n0.371751 0.628249 0.269641 Au\n0.128249 0.128249 0.769642 Au\n0.871751 0.871751 0.769642 Au\n0.371751 0.628249 0.730359 Au\n0.628249 0.371751 0.730359 Au\n0.871751 0.871751 0.230359 Au\n0.128249 0.128249 0.230359 Au\n",
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{
"id": "jvasp-119583",
"created_at": "2022-09-04T14:38:52.233346Z",
"updated_at": "2022-09-04T14:38:52.233367Z",
"structure_string": "Nb9 Ir1 S20\n1.0\n6.731963 0.012384 1.011833\n3.137644 8.328547 1.756494\n0.020927 0.411473 10.713028\nNb Ir S\n9 1 20\ndirect\n0.500000 -0.000000 -0.000000 Nb\n0.708190 0.398049 0.394454 Nb\n0.571477 0.210516 0.220032 Nb\n0.291810 0.601951 0.605546 Nb\n0.193620 0.409523 0.412504 Nb\n0.900975 0.817926 0.819709 Nb\n0.099025 0.182074 0.180290 Nb\n0.806380 0.590476 0.587495 Nb\n0.428523 0.789484 0.779967 Nb\n0.000000 0.000000 0.000000 Ir\n0.148796 0.888940 0.629557 S\n0.045904 0.523173 0.769887 S\n0.335601 0.113129 0.371572 S\n0.546151 0.688010 0.426674 S\n0.453849 0.311989 0.573326 S\n0.664398 0.886870 0.628427 S\n0.954096 0.476827 0.230112 S\n0.750631 0.923916 0.167509 S\n0.851204 0.111060 0.370443 S\n0.250142 0.900305 0.167961 S\n0.164187 0.720320 0.971204 S\n0.045884 0.695619 0.426102 S\n0.441583 0.494909 0.230847 S\n0.954115 0.304380 0.573897 S\n0.749858 0.099694 0.832038 S\n0.656014 0.711404 0.968446 S\n0.835813 0.279680 0.028795 S\n0.249369 0.076084 0.832490 S\n0.343986 0.288596 0.031553 S\n0.558417 0.505091 0.769153 S\n",
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{
"id": "jvasp-119709",
"created_at": "2022-09-04T14:38:52.236571Z",
"updated_at": "2022-09-04T14:38:52.236607Z",
"structure_string": "Li8 Mo6 O16\n1.0\n5.552464 -0.005075 9.683496\n2.575369 4.919081 9.683496\n-0.008395 -0.005075 11.162432\nLi Mo O\n8 6 16\ndirect\n0.245519 0.245518 0.245519 Li\n0.174145 0.174145 0.174145 Li\n0.825856 0.825853 0.825856 Li\n0.684629 0.684627 0.684629 Li\n0.754482 0.754480 0.754482 Li\n0.000000 0.000000 0.000000 Li\n0.500001 0.499999 0.500001 Li\n0.315372 0.315371 0.315372 Li\n0.267974 0.267972 0.714594 Mo\n0.732028 0.285405 0.732028 Mo\n0.285408 0.732026 0.732027 Mo\n0.267973 0.714593 0.267974 Mo\n0.732027 0.732026 0.285408 Mo\n0.714594 0.267972 0.267974 Mo\n0.113006 0.622162 0.113006 O\n0.377839 0.886993 0.886995 O\n0.871588 0.379643 0.379645 O\n0.886995 0.886993 0.377839 O\n0.116061 0.116061 0.116061 O\n0.627895 0.627893 0.627895 O\n0.379645 0.871587 0.379645 O\n0.622162 0.113005 0.113006 O\n0.379645 0.379643 0.871588 O\n0.883940 0.883937 0.883940 O\n0.113006 0.113005 0.622162 O\n0.886995 0.377836 0.886995 O\n0.620356 0.620355 0.128413 O\n0.372106 0.372105 0.372106 O\n0.128413 0.620355 0.620356 O\n0.620356 0.128411 0.620356 O\n",
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"formula_full": "Li8 Mo6 O16",
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},
{
"id": "jvasp-119207",
"created_at": "2022-09-04T14:38:52.241732Z",
"updated_at": "2022-09-04T14:38:52.241757Z",
"structure_string": "Ca2 La2 Ti3 Cu1 O12\n1.0\n3.874420 -0.000000 0.000000\n0.000000 3.874420 0.000000\n-0.000000 -0.000000 15.849741\nCa La Ti Cu O\n2 2 3 1 12\ndirect\n0.500000 0.500000 0.621433 Ca\n0.500000 0.500000 0.378567 Ca\n0.500000 0.500000 0.883818 La\n0.500000 0.500000 0.116182 La\n0.000000 0.000000 0.745180 Ti\n0.000000 0.000000 0.254820 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.377851 O\n0.000000 0.000000 0.622149 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500000 0.254134 O\n0.000000 0.000000 0.134116 O\n-0.000000 0.500000 0.745866 O\n0.500000 0.000000 0.745866 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.865884 O\n0.500000 0.000000 0.254134 O\n-0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ca2 La2 Ti3 Cu1 O12",
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}
]
}