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{
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{
"id": "jvasp-99191",
"created_at": "2022-09-04T14:36:35.661021Z",
"updated_at": "2022-09-04T14:36:35.661048Z",
"structure_string": "K4 P4 Pb4 S16\n1.0\n6.613306 0.000000 0.000000\n0.000000 6.643420 0.000000\n0.000000 0.000000 16.562063\nK P Pb S\n4 4 4 16\ndirect\n0.976434 0.250000 0.788767 K\n0.523567 0.250000 0.288767 K\n0.023567 0.750000 0.211233 K\n0.476434 0.750000 0.711232 K\n0.721967 0.750000 0.402617 P\n0.778034 0.750000 0.902617 P\n0.221967 0.250000 0.097383 P\n0.278033 0.250000 0.597383 P\n0.718410 0.250000 0.023527 Pb\n0.281591 0.750000 0.976473 Pb\n0.781591 0.250000 0.523527 Pb\n0.218410 0.750000 0.476473 Pb\n0.398798 0.002528 0.121800 S\n0.527660 0.250000 0.670697 S\n0.972341 0.250000 0.170697 S\n0.852145 0.750000 0.024336 S\n0.601203 0.502528 0.878200 S\n0.647856 0.750000 0.524336 S\n0.898798 0.502528 0.378200 S\n0.472340 0.750000 0.329303 S\n0.601203 0.997472 0.878200 S\n0.398798 0.497472 0.121800 S\n0.101202 0.497472 0.621800 S\n0.352145 0.250000 0.475664 S\n0.898798 0.997472 0.378200 S\n0.147855 0.250000 0.975664 S\n0.101202 0.002528 0.621800 S\n0.027660 0.750000 0.829302 S\n",
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{
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"structure_string": "Li2 Cu2 P2 O8\n1.0\n2.797981 4.093515 -0.000000\n-2.797981 4.093515 -0.000000\n0.000000 -0.000000 6.140012\nLi Cu P O\n2 2 2 8\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Li\n0.198356 0.198356 0.250000 Cu\n0.801645 0.801645 0.750000 Cu\n0.139776 0.139776 0.750000 P\n0.860225 0.860225 0.250000 P\n0.197036 0.749379 0.250000 O\n0.250622 0.802965 0.750000 O\n0.253990 0.253990 0.549084 O\n0.253990 0.253990 0.950916 O\n0.746011 0.746011 0.049084 O\n0.746011 0.746011 0.450916 O\n0.749379 0.197036 0.250000 O\n0.802965 0.250622 0.750000 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09953771640175184,
"volume": 140.65020281853285,
"volume_molar": 6.050109423541097,
"formula_full": "Li2 Cu2 P2 O8",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-47552",
"created_at": "2022-09-04T14:36:35.036654Z",
"updated_at": "2022-09-04T14:36:35.036669Z",
"structure_string": "Li2 V2 Si2 O8\n1.0\n-0.000000 3.897442 3.897442\n4.197291 -0.091294 3.988737\n4.197291 3.988737 -0.091294\nLi V Si O\n2 2 2 8\ndirect\n0.006042 0.993960 0.993960 Li\n0.243960 0.256040 0.256040 Li\n0.625001 0.625000 0.125000 V\n0.625001 0.125000 0.625000 V\n0.625001 0.625000 0.625000 Si\n0.125001 0.625000 0.625000 Si\n0.831157 0.411425 0.411425 O\n0.345993 0.411425 0.411425 O\n0.380316 0.830594 0.408776 O\n0.869686 0.841224 0.419406 O\n0.869686 0.419406 0.841224 O\n0.380316 0.408776 0.830594 O\n0.418845 0.838574 0.838574 O\n0.904009 0.838574 0.838574 O\n",
"nsites": 14,
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],
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"density_atomic": 0.10487834757233605,
"volume": 133.48799179300576,
"volume_molar": 5.742024831051467,
"formula_full": "Li2 V2 Si2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-95318",
"created_at": "2022-09-04T14:36:32.756625Z",
"updated_at": "2022-09-04T14:36:32.756644Z",
"structure_string": "K4 As4 O4 F16\n1.0\n5.043691 0.000000 -0.152915\n0.000000 5.744298 0.000000\n0.100669 0.000000 13.611186\nK As O F\n4 4 4 16\ndirect\n-0.008861 0.868515 0.652381 K\n0.508861 0.368514 0.847619 K\n0.008861 0.131486 0.347619 K\n0.491139 0.631486 0.152381 K\n0.570899 0.377666 0.581548 As\n0.429101 0.622334 0.418452 As\n0.070899 0.122334 0.081548 As\n0.929101 0.877666 0.918452 As\n0.709081 0.608924 0.505294 O\n0.790920 0.108924 0.994706 O\n0.290919 0.391076 0.494706 O\n0.209081 0.891076 0.005294 O\n0.573362 0.412812 0.334727 F\n0.737949 0.147936 0.517685 F\n0.762051 0.647936 0.982315 F\n0.262051 0.852064 0.482315 F\n0.425530 0.155815 0.655684 F\n0.926638 0.912812 0.165273 F\n0.074470 0.655815 0.844316 F\n0.925530 0.344185 0.155684 F\n0.852658 0.383082 0.665045 F\n0.647342 0.883082 0.834955 F\n0.237949 0.352064 0.017685 F\n0.352658 0.116918 0.165045 F\n0.426638 0.587188 0.665273 F\n0.073362 0.087188 0.834727 F\n0.574470 0.844185 0.344316 F\n0.147342 0.616918 0.334955 F\n",
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],
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{
"id": "jvasp-86014",
"created_at": "2022-09-04T14:36:20.528861Z",
"updated_at": "2022-09-04T14:36:20.528894Z",
"structure_string": "K2 Eu2 Si2 S8\n1.0\n6.140417 0.000000 -1.971804\n0.000000 6.612869 0.000000\n-0.016940 0.000000 8.534699\nK Eu Si S\n2 2 2 8\ndirect\n0.772367 0.693698 0.065778 K\n0.227633 0.193698 0.934223 K\n0.270653 0.210641 0.448845 Eu\n0.729348 0.710641 0.551156 Eu\n0.282882 0.677881 0.681721 Si\n0.717118 0.177881 0.318279 Si\n0.914360 0.129333 0.567664 S\n0.087218 0.677740 0.839367 S\n0.477582 0.942533 0.272040 S\n0.518768 0.443743 0.288522 S\n0.085641 0.629333 0.432336 S\n0.481232 0.943743 0.711478 S\n0.912783 0.177740 0.160634 S\n0.522418 0.442533 0.727960 S\n",
"nsites": 14,
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"density": 3.331344593507054,
"density_atomic": 0.04042303669741491,
"volume": 346.33716671996865,
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"formula_full": "K2 Eu2 Si2 S8",
"formula_reduced": "KEuSiS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-47637",
"created_at": "2022-09-04T14:36:37.256357Z",
"updated_at": "2022-09-04T14:36:37.256376Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n5.017328 0.000001 0.000000\n-2.508664 1.448377 7.641306\n2.508664 -4.345133 -0.000000\nLi Co P O\n2 2 2 8\ndirect\n0.150011 0.450030 0.150010 Li\n0.425519 0.276557 0.425519 Li\n0.017735 0.053204 0.017734 Co\n0.557771 0.673311 0.557769 Co\n0.869377 0.608131 0.869376 P\n0.706123 0.118370 0.706123 P\n0.148596 0.540707 0.561592 O\n0.013923 0.185790 0.744956 O\n0.426910 0.185790 0.013923 O\n0.639656 0.918965 0.639654 O\n0.830518 0.540707 0.148595 O\n0.561593 0.540707 0.830517 O\n0.744957 0.185790 0.426909 O\n0.935847 0.807536 0.935845 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Li-O-P",
"density": 3.206601216505371,
"density_atomic": 0.08403976446523256,
"volume": 166.58780624964544,
"volume_molar": 7.165822986678375,
"formula_full": "Li2 Co2 P2 O8",
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},
{
"id": "jvasp-103051",
"created_at": "2022-09-04T14:36:37.448513Z",
"updated_at": "2022-09-04T14:36:37.448531Z",
"structure_string": "Sr1 La1 Cu1 O4\n1.0\n3.706135 0.012945 -5.773090\n-0.308100 3.693329 -5.773090\n-0.011869 -0.012945 6.860311\nSr La Cu O\n1 1 1 4\ndirect\n0.639532 0.639532 0.000002 Sr\n0.360305 0.360305 0.000001 La\n0.002932 0.002932 0.000000 Cu\n0.994671 0.494670 0.500002 O\n0.494670 0.994670 0.500001 O\n0.834985 0.834985 0.000002 O\n0.172910 0.172910 0.000000 O\n",
"nsites": 7,
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],
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"volume": 93.37895550973634,
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"formula_full": "Sr1 La1 Cu1 O4",
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},
{
"id": "jvasp-100542",
"created_at": "2022-09-04T14:36:35.323324Z",
"updated_at": "2022-09-04T14:36:35.323346Z",
"structure_string": "Sr1 Ce1 Al1 O4\n1.0\n3.605851 0.000781 -5.729004\n-0.299479 3.593393 -5.729004\n-0.000718 -0.000781 6.769317\nSr Ce Al O\n1 1 1 4\ndirect\n0.643904 0.643904 -0.000000 Sr\n0.356674 0.356674 1.000000 Ce\n0.003600 0.003600 -0.000000 Al\n0.995064 0.495065 0.500000 O\n0.495064 0.995064 0.500000 O\n0.839640 0.839639 -0.000000 O\n0.166050 0.166050 1.000000 O\n",
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],
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"density": 6.0359595598509825,
"density_atomic": 0.07983486063550382,
"volume": 87.6809947969896,
"volume_molar": 7.5432470377757,
"formula_full": "Sr1 Ce1 Al1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-99558",
"created_at": "2022-09-04T14:36:38.222650Z",
"updated_at": "2022-09-04T14:36:38.222673Z",
"structure_string": "Ca1 Nd1 Cr1 O4\n1.0\n3.677351 0.025698 -5.491796\n-0.318344 3.663636 -5.491796\n-0.023397 -0.025698 6.609250\nCa Nd Cr O\n1 1 1 4\ndirect\n0.641828 0.641829 0.000000 Ca\n0.359681 0.359681 0.000000 Nd\n0.006911 0.006911 0.000000 Cr\n0.995719 0.495720 0.499999 O\n0.495720 0.995720 0.500000 O\n0.830597 0.830598 0.000001 O\n0.169544 0.169544 0.000000 O\n",
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"volume": 88.0656782986359,
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"formula_full": "Ca1 Nd1 Cr1 O4",
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"formula_anonymous": "ABCD4",
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},
{
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"created_at": "2022-09-04T14:36:18.426890Z",
"updated_at": "2022-09-04T14:36:18.426904Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n4.778685 0.000000 0.000000\n0.000000 6.201839 0.000000\n0.000000 0.000000 9.991484\nLi Mn Si O\n4 4 4 16\ndirect\n0.056126 0.006586 0.219081 Li\n0.443873 0.006586 0.719081 Li\n0.556126 0.506586 0.280919 Li\n0.943873 0.506586 0.780919 Li\n0.000002 0.256522 0.499996 Mn\n0.499997 0.256522 -0.000004 Mn\n0.500002 0.756522 0.000004 Mn\n-0.000002 0.756522 0.500004 Mn\n0.906305 0.006521 0.905884 Si\n0.593694 0.006521 0.405884 Si\n0.406305 0.506521 0.594115 Si\n0.093694 0.506521 0.094116 Si\n0.754978 0.229428 0.850288 O\n0.742905 0.506520 0.594594 O\n0.757094 0.506520 0.094594 O\n0.745021 0.229428 0.350288 O\n0.745004 0.783600 0.350304 O\n0.759655 0.006526 0.558870 O\n0.240344 0.506526 0.441129 O\n0.245004 0.283599 0.149696 O\n0.254978 0.729428 0.649711 O\n0.242905 0.006519 0.905406 O\n0.257094 0.006519 0.405406 O\n0.245021 0.729428 0.149712 O\n0.754995 0.783600 0.850304 O\n0.259655 0.506526 0.941129 O\n0.254995 0.283599 0.649696 O\n0.740344 0.006526 0.058871 O\n",
"nsites": 28,
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"density": 3.453537316811955,
"density_atomic": 0.0945581882758199,
"volume": 296.11396443347536,
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"formula_full": "Li4 Mn4 Si4 O16",
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{
"id": "jvasp-100343",
"created_at": "2022-09-04T14:36:38.470859Z",
"updated_at": "2022-09-04T14:36:38.470869Z",
"structure_string": "Sr1 Nd1 Al1 O4\n1.0\n3.612935 0.005783 -5.719809\n-0.297677 3.600655 -5.719809\n-0.005316 -0.005783 6.765314\nSr Nd Al O\n1 1 1 4\ndirect\n0.643772 0.643774 -0.000001 Sr\n0.359447 0.359448 -0.000001 Nd\n0.004276 0.004276 -0.000000 Al\n0.838927 0.838929 -0.000001 O\n0.165409 0.165409 -0.000000 O\n0.994080 0.494082 0.499998 O\n0.494080 0.994083 0.499999 O\n",
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],
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"density_atomic": 0.07974254743005617,
"volume": 87.78249787091194,
"volume_molar": 7.551979406329029,
"formula_full": "Sr1 Nd1 Al1 O4",
"formula_reduced": "SrNdAlO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5326949442857143,
"spacegroup": 107
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{
"id": "jvasp-100631",
"created_at": "2022-09-04T14:36:39.051869Z",
"updated_at": "2022-09-04T14:36:39.051881Z",
"structure_string": "Zn1 In1 Ga1 O4\n1.0\n3.290529 0.003233 8.283759\n1.587662 2.882173 8.283759\n0.005466 0.003233 8.913373\nZn In Ga O\n1 1 1 4\ndirect\n0.219054 0.219053 0.219054 Zn\n0.003131 0.003131 0.003131 In\n0.787006 0.787001 0.787004 Ga\n0.295275 0.295273 0.295274 O\n0.711239 0.711235 0.711238 O\n0.120831 0.120830 0.120831 O\n0.863473 0.863468 0.863471 O\n",
"nsites": 7,
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],
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"volume": 84.31159271284204,
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"formula_full": "Zn1 In1 Ga1 O4",
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"formula_anonymous": "ABCD4",
"energy_above_hull": 0.9064052421428574,
"spacegroup": 160
}
]
}