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{
"id": "jvasp-48192",
"created_at": "2022-09-04T14:38:03.649945Z",
"updated_at": "2022-09-04T14:38:03.649971Z",
"structure_string": "Li3 Co3 Si3 O12\n1.0\n2.667442 -4.620146 -0.000000\n2.667442 4.620146 0.000000\n0.000000 0.000000 12.062891\nLi Co Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.666667 Li\n-0.000000 0.500000 0.833333 Co\n0.500000 0.500000 0.166667 Co\n0.500000 -0.000000 0.500000 Co\n-0.000000 0.500000 0.333333 Si\n0.500000 0.500000 0.666667 Si\n0.500000 -0.000000 0.000000 Si\n0.814060 0.608901 0.259130 O\n0.794840 0.608901 0.740870 O\n0.391098 0.185939 0.074204 O\n0.391098 0.205159 0.592463 O\n0.608901 0.794840 0.592463 O\n0.205159 0.814061 0.925796 O\n0.205159 0.391098 0.740870 O\n0.185939 0.391098 0.259130 O\n0.794841 0.185939 0.925796 O\n0.185939 0.794841 0.407537 O\n0.608901 0.814060 0.074204 O\n0.814061 0.205159 0.407537 O\n",
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{
"id": "jvasp-45885",
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"updated_at": "2022-09-04T14:38:02.501871Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.251485 -0.000000 0.000000\n-0.000000 4.760196 0.000000\n0.000000 0.000000 14.071309\nLi Ni P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.249588 Li\n0.000000 0.750001 0.750412 Li\n0.499999 0.750001 0.250412 Li\n0.499999 0.250000 0.749588 Li\n0.000000 0.750001 0.063033 Ni\n0.000000 0.250000 0.936967 Ni\n0.499999 0.250000 0.436967 Ni\n0.499999 0.750001 0.563033 Ni\n0.499999 0.250000 0.110501 P\n0.499999 0.750001 0.889499 P\n0.000000 0.250000 0.610501 P\n0.000000 0.750001 0.389499 P\n0.257921 0.587901 0.951516 O\n0.257921 0.087901 0.048484 O\n0.242079 0.587901 0.451516 O\n0.242079 0.087901 0.548484 O\n0.313931 0.966409 0.828672 O\n0.313931 0.466408 0.171328 O\n0.686068 0.533593 0.828672 O\n0.813930 0.033592 0.671328 O\n0.757920 0.412100 0.548484 O\n0.757920 0.912100 0.451516 O\n0.742078 0.912100 0.951516 O\n0.742078 0.412100 0.048484 O\n0.186069 0.966409 0.328672 O\n0.813930 0.533593 0.328672 O\n0.686068 0.033592 0.171328 O\n0.186069 0.466408 0.671328 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09832366197080662,
"volume": 284.7737710207896,
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"formula_full": "Li4 Ni4 P4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 60
},
{
"id": "jvasp-40166",
"created_at": "2022-09-04T14:37:57.934130Z",
"updated_at": "2022-09-04T14:37:57.934161Z",
"structure_string": "K4 P4 Pd4 S16\n1.0\n8.634936 -0.000000 0.000000\n0.000000 8.634936 0.000000\n0.000000 0.000000 10.397816\nK P Pd S\n4 4 4 16\ndirect\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.749234 0.749234 0.000000 P\n0.250766 0.250766 0.000000 P\n0.249234 0.750767 0.500000 P\n0.750767 0.249234 0.500000 P\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.228838 0.512581 0.500000 S\n0.771162 0.487419 0.500000 S\n0.012581 0.271162 0.000000 S\n0.987419 0.728838 0.000000 S\n0.487419 0.771162 0.500000 S\n0.512581 0.228838 0.500000 S\n0.857219 0.142781 0.653096 S\n0.642781 0.642781 0.153096 S\n0.357219 0.357219 0.846905 S\n0.642781 0.642781 0.846905 S\n0.857219 0.142781 0.346905 S\n0.142781 0.857219 0.346905 S\n0.271162 0.012581 0.000000 S\n0.357219 0.357219 0.153096 S\n0.142781 0.857219 0.653096 S\n0.728838 0.987419 0.000000 S\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.03611583476493544,
"volume": 775.2832014611209,
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"formula_full": "K4 P4 Pd4 S16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 136
},
{
"id": "jvasp-40661",
"created_at": "2022-09-04T14:38:01.022850Z",
"updated_at": "2022-09-04T14:38:01.022877Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.068959 0.000000 0.000000\n0.000000 6.808511 0.000000\n0.000000 0.000000 10.228955\nLi Mn P O\n4 4 4 16\ndirect\n0.753626 0.504170 0.155313 Li\n0.253626 0.004170 0.344688 Li\n0.753626 0.995830 0.655313 Li\n0.253626 0.495830 0.844688 Li\n0.756196 0.004424 0.155944 Mn\n0.256196 0.504424 0.344056 Mn\n0.756196 0.495576 0.655944 Mn\n0.256196 0.995576 0.844056 Mn\n0.749806 0.742792 0.905964 P\n0.249805 0.242792 0.594036 P\n0.749806 0.757208 0.405964 P\n0.249805 0.257208 0.094036 P\n0.878114 0.559037 0.843346 O\n0.860225 0.932681 0.840392 O\n0.360225 0.432681 0.659609 O\n0.378114 0.059037 0.656654 O\n0.947549 0.237482 0.620144 O\n0.808635 0.752821 0.554590 O\n0.308635 0.247179 0.445410 O\n0.947549 0.262518 0.120144 O\n0.878114 0.940963 0.343346 O\n0.860225 0.567319 0.340392 O\n0.360225 0.067319 0.159609 O\n0.378114 0.440963 0.156654 O\n0.447549 0.737482 0.879857 O\n0.808635 0.747179 0.054590 O\n0.447549 0.762518 0.379857 O\n0.308635 0.252821 0.945410 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-47126",
"created_at": "2022-09-04T14:38:03.503004Z",
"updated_at": "2022-09-04T14:38:03.503027Z",
"structure_string": "Li2 Cr2 Si2 O8\n1.0\n-4.059549 4.022002 0.117923\n4.059549 0.117923 4.022002\n-0.000000 3.904079 -3.904079\nLi Cr Si O\n2 2 2 8\ndirect\n0.995937 0.004061 0.004062 Li\n0.254061 0.745937 0.245938 Li\n0.624999 0.874999 0.625000 Cr\n0.125000 0.375000 0.625000 Cr\n0.624999 0.374999 0.625000 Si\n0.624999 0.374999 0.125000 Si\n0.844390 0.155610 0.893175 O\n0.844390 0.155610 0.418045 O\n0.420388 0.161781 0.870698 O\n0.838217 0.579611 0.870698 O\n0.411781 0.170388 0.379303 O\n0.829611 0.588217 0.379303 O\n0.405609 0.594390 0.356825 O\n0.405609 0.594390 0.831955 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 131.2256866830718,
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"formula_full": "Li2 Cr2 Si2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-44428",
"created_at": "2022-09-04T14:38:02.084944Z",
"updated_at": "2022-09-04T14:38:02.084969Z",
"structure_string": "Li2 Ti2 V2 O8\n1.0\n5.823155 -0.000000 -0.000000\n2.911578 5.143058 -0.011102\n2.911578 1.703886 4.852621\nLi Ti V O\n2 2 2 8\ndirect\n0.127665 0.122335 0.122334 Li\n0.872334 0.877667 0.877666 Li\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.500001 0.500000 V\n0.500000 0.500001 0.500000 V\n0.263270 0.259248 0.259248 O\n0.262808 0.258467 0.715915 O\n0.262808 0.715916 0.258467 O\n0.718232 0.259248 0.259248 O\n0.281767 0.740753 0.740752 O\n0.737191 0.741534 0.284084 O\n0.737191 0.284084 0.741534 O\n0.736729 0.740753 0.740752 O\n",
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],
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"volume": 145.44044577951058,
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"formula_full": "Li2 Ti2 V2 O8",
"formula_reduced": "LiTiVO4",
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"spacegroup": 74
},
{
"id": "jvasp-47069",
"created_at": "2022-09-04T14:38:03.484491Z",
"updated_at": "2022-09-04T14:38:03.484519Z",
"structure_string": "Li2 Mn2 Fe2 O8\n1.0\n5.760646 -0.000000 -0.000000\n2.880323 4.954497 0.042614\n2.880323 1.691675 4.656940\nLi Mn Fe O\n2 2 2 8\ndirect\n0.122223 0.127777 0.127777 Li\n0.877778 0.872222 0.872222 Li\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 -0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.259070 0.265124 0.265124 O\n0.262632 0.259891 0.714844 O\n0.262632 0.714844 0.259891 O\n0.710680 0.265124 0.265124 O\n0.289320 0.734875 0.734875 O\n0.737368 0.740109 0.285156 O\n0.737368 0.285156 0.740108 O\n0.740930 0.734875 0.734875 O\n",
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"volume": 132.4989262876234,
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"formula_full": "Li2 Mn2 Fe2 O8",
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"spacegroup": 74
},
{
"id": "jvasp-47091",
"created_at": "2022-09-04T14:38:02.483151Z",
"updated_at": "2022-09-04T14:38:02.483170Z",
"structure_string": "Li1 Mn1 P1 O4\n1.0\n-0.000000 4.293503 0.000000\n2.146751 -2.146752 4.640871\n4.293503 0.000000 0.000000\nLi Mn P O\n1 1 1 4\ndirect\n0.500000 -0.000000 0.500000 Li\n0.750000 0.500000 0.749999 Mn\n0.000000 0.000000 0.000000 P\n0.318963 0.193890 0.098077 O\n0.708034 0.806109 0.318962 O\n0.874926 0.193890 0.708033 O\n0.098077 0.806109 0.874926 O\n",
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"formula_full": "Li1 Mn1 P1 O4",
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"spacegroup": 82
},
{
"id": "jvasp-45762",
"created_at": "2022-09-04T14:38:03.817760Z",
"updated_at": "2022-09-04T14:38:03.817787Z",
"structure_string": "Li4 V4 C4 O16\n1.0\n0.000000 3.100940 -0.011199\n9.305762 0.000000 0.000000\n0.000000 -0.209092 -9.197586\nLi V C O\n4 4 4 16\ndirect\n0.737760 0.186283 0.402436 Li\n0.737760 0.313717 0.902436 Li\n0.262240 0.686283 0.097565 Li\n0.262241 0.813717 0.597565 Li\n0.775437 0.562293 0.386893 V\n0.775438 0.937706 0.886893 V\n0.224563 0.062293 0.113107 V\n0.224563 0.437707 0.613108 V\n0.250900 0.129967 0.664785 C\n0.250900 0.370033 0.164785 C\n0.749101 0.629967 0.835216 C\n0.749101 0.870033 0.335215 C\n0.263953 0.006833 0.740722 O\n0.271989 0.616867 0.503645 O\n0.247266 0.126383 0.528955 O\n0.239679 0.249882 0.238411 O\n0.263953 0.493167 0.240722 O\n0.247265 0.373617 0.028955 O\n0.752735 0.626383 0.971046 O\n0.760321 0.749882 0.261589 O\n0.760322 0.750118 0.761590 O\n0.752735 0.873616 0.471046 O\n0.728012 0.383133 0.496356 O\n0.736048 0.993167 0.259279 O\n0.239679 0.250118 0.738411 O\n0.728012 0.116867 -0.003644 O\n0.736048 0.506833 0.759279 O\n0.271989 0.883133 0.003644 O\n",
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"formula_full": "Li4 V4 C4 O16",
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"spacegroup": 14
},
{
"id": "jvasp-46735",
"created_at": "2022-09-04T14:38:02.060024Z",
"updated_at": "2022-09-04T14:38:02.060049Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n5.132556 0.054058 0.000000\n-0.170281 5.130015 -0.000000\n0.000000 -0.000000 6.577377\nLi Fe Si O\n2 2 2 8\ndirect\n0.308599 0.691401 0.500000 Li\n0.691402 0.308599 0.000000 Li\n0.319087 0.680913 0.000000 Fe\n0.680914 0.319087 0.500000 Fe\n0.175278 0.175278 0.250000 Si\n0.824722 0.824721 0.750000 Si\n0.139170 0.768292 0.760179 O\n0.231708 0.860830 0.239821 O\n0.317279 0.302398 0.452839 O\n0.302398 0.317278 0.047161 O\n0.697603 0.682721 0.547162 O\n0.682722 0.697602 0.952839 O\n0.768293 0.139170 0.739822 O\n0.860831 0.231708 0.260179 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.9688413972157544,
"density_atomic": 0.08081112730705356,
"volume": 173.24346864764027,
"volume_molar": 7.452118242476691,
"formula_full": "Li2 Fe2 Si2 O8",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 20
},
{
"id": "jvasp-109357",
"created_at": "2022-09-04T14:38:03.042188Z",
"updated_at": "2022-09-04T14:38:03.042217Z",
"structure_string": "Sr1 Pr1 Mn1 O4\n1.0\n3.672986 -0.029491 -5.794793\n-0.334218 3.657868 -5.794793\n0.027137 0.029491 6.860737\nSr Pr Mn O\n1 1 1 4\ndirect\n0.642604 0.642604 0.000001 Sr\n0.359777 0.359777 0.000001 Pr\n0.003127 0.003127 0.000000 Mn\n0.834899 0.834899 0.000002 O\n0.172131 0.172131 0.000000 O\n0.993732 0.493731 0.500002 O\n0.493731 0.993732 0.500002 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.1792581974396015,
"density_atomic": 0.07496807358934839,
"volume": 93.3730808976606,
"volume_molar": 8.032940519436847,
"formula_full": "Sr1 Pr1 Mn1 O4",
"formula_reduced": "SrPrMnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.033845343054187,
"spacegroup": 107
},
{
"id": "jvasp-110243",
"created_at": "2022-09-04T14:37:52.882432Z",
"updated_at": "2022-09-04T14:37:52.882447Z",
"structure_string": "In1 Cu1 Sn1 Se4\n1.0\n5.286043 0.060963 -4.639820\n-1.044669 5.182146 -4.639820\n-0.049316 -0.060963 7.033331\nIn Cu Sn Se\n1 1 1 4\ndirect\n0.749999 0.250000 0.499999 In\n0.249999 0.750001 0.500000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.640343 0.670883 0.547884 Se\n0.122998 0.092459 0.452115 Se\n0.907540 0.359656 0.030538 Se\n0.329116 0.877003 0.969461 Se\n",
"nsites": 7,
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"elements": [
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],
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"formula_full": "In1 Cu1 Sn1 Se4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
}
]
}