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{
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{
"id": "jvasp-43334",
"created_at": "2022-09-04T14:36:08.693925Z",
"updated_at": "2022-09-04T14:36:08.693954Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.898679 0.000001 -0.000000\n0.000001 -2.828255 7.678975\n2.449341 -4.242380 -0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.437571 0.312713 0.124857 Li\n0.137938 0.413813 0.724124 Li\n0.013619 0.040856 0.972763 Ni\n0.561885 0.685657 0.876228 Ni\n0.865940 0.597818 0.268121 P\n0.709564 0.128690 0.580874 P\n0.158852 0.531767 0.027395 O\n0.016343 0.194741 0.567002 O\n0.559163 0.531767 0.281985 O\n0.416654 0.194741 0.821602 O\n0.761744 0.194741 0.221912 O\n0.932550 0.797648 0.134901 O\n0.642954 0.928862 0.714091 O\n0.813753 0.531767 0.627084 O\n",
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{
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"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",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-96750",
"created_at": "2022-09-04T14:36:15.811286Z",
"updated_at": "2022-09-04T14:36:15.811306Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.017930 0.000000 0.000000\n0.000000 6.795420 0.000000\n0.000000 0.000000 8.912388\nNa Co P O\n4 4 4 16\ndirect\n0.029728 0.750000 0.647195 Na\n0.970272 0.250000 0.352805 Na\n0.529728 0.250000 0.852805 Na\n0.470272 0.750000 0.147195 Na\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.536007 0.750000 0.823315 P\n0.963993 0.750000 0.323315 P\n0.463993 0.250000 0.176685 P\n0.036007 0.250000 0.676685 P\n0.255709 0.750000 0.382728 O\n0.755709 0.250000 0.117273 O\n0.182215 0.435897 0.620668 O\n0.550873 0.750000 0.647093 O\n0.050873 0.250000 0.852908 O\n0.449127 0.250000 0.352907 O\n0.949127 0.750000 0.147093 O\n0.682215 0.935897 0.879333 O\n0.182215 0.064103 0.620668 O\n0.317785 0.435897 0.120668 O\n0.817785 0.564103 0.379332 O\n0.317785 0.064103 0.120668 O\n0.817785 0.935897 0.379332 O\n0.682215 0.564103 0.879333 O\n0.244291 0.750000 0.882728 O\n0.744291 0.250000 0.617273 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 303.9030004293569,
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"formula_full": "Na4 Co4 P4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-48293",
"created_at": "2022-09-04T14:36:15.770647Z",
"updated_at": "2022-09-04T14:36:15.770673Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n5.189895 0.000043 -0.000355\n-2.594975 -4.494699 0.000272\n-0.005392 0.003632 -9.308958\nLi Fe Si O\n2 2 2 8\ndirect\n0.999895 0.999902 0.210551 Li\n0.000124 0.999940 0.710542 Li\n0.333196 0.666619 0.132441 Fe\n0.666718 0.333324 0.632440 Fe\n0.333447 0.666709 0.762493 Si\n0.666602 0.333370 0.262493 Si\n0.627681 0.655984 0.702630 O\n0.028637 0.372342 0.702403 O\n0.333390 0.667210 0.936701 O\n0.655953 0.028390 0.202626 O\n0.344000 0.971354 0.702196 O\n0.666716 0.333944 0.436701 O\n0.971344 0.627446 0.202354 O\n0.372317 0.343773 0.202249 O\n",
"nsites": 14,
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],
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"formula_full": "Li2 Fe2 Si2 O8",
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{
"id": "jvasp-60812",
"created_at": "2022-09-04T14:36:19.171332Z",
"updated_at": "2022-09-04T14:36:19.171357Z",
"structure_string": "Li6 Al6 Ge6 O24\n1.0\n5.053547 -6.929536 0.002499\n5.053547 6.929537 0.002500\n-4.452012 -0.000001 7.330512\nLi Al Ge O\n6 6 6 24\ndirect\n0.237752 0.073147 0.468745 Li\n0.762249 0.926853 0.531255 Li\n0.926853 0.531255 0.762248 Li\n0.531255 0.762249 0.926853 Li\n0.073147 0.468746 0.237752 Li\n0.468746 0.237752 0.073147 Li\n0.791457 0.564032 0.385413 Al\n0.385413 0.791457 0.564032 Al\n0.564032 0.385413 0.791456 Al\n0.208544 0.435969 0.614587 Al\n0.614587 0.208544 0.435968 Al\n0.435969 0.614587 0.208544 Al\n0.134510 0.893585 0.720368 Ge\n0.720369 0.134510 0.893584 Ge\n0.279632 0.865491 0.106416 Ge\n0.865491 0.106416 0.279631 Ge\n0.893585 0.720369 0.134510 Ge\n0.106416 0.279632 0.865490 Ge\n0.653271 0.335213 0.314327 O\n0.044887 0.326790 0.377399 O\n0.673211 0.622602 0.955113 O\n0.622602 0.955113 0.673210 O\n0.955113 0.673211 0.622601 O\n0.664788 0.685673 0.346729 O\n0.685673 0.346729 0.664787 O\n0.346729 0.664788 0.685673 O\n0.335213 0.314327 0.653271 O\n0.314327 0.653271 0.335212 O\n0.022955 0.042576 0.717498 O\n0.260097 0.923535 0.595391 O\n0.717499 0.022955 0.042576 O\n0.977046 0.957425 0.282502 O\n0.957425 0.282502 0.977045 O\n0.282502 0.977046 0.957424 O\n0.739904 0.076466 0.404609 O\n0.076466 0.404610 0.739904 O\n0.404610 0.739904 0.076466 O\n0.377399 0.044887 0.326790 O\n0.923535 0.595391 0.260096 O\n0.595391 0.260097 0.923534 O\n0.042576 0.717499 0.022955 O\n0.326790 0.377399 0.044887 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 3.308892450526412,
"density_atomic": 0.08178130826495658,
"volume": 513.5647850475518,
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"formula_full": "Li6 Al6 Ge6 O24",
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},
{
"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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],
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"formula_full": "Li2 Co2 P2 O8",
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},
{
"id": "jvasp-42158",
"created_at": "2022-09-04T14:36:36.697968Z",
"updated_at": "2022-09-04T14:36:36.697995Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n2.753108 4.035830 0.000000\n-2.753108 4.035830 0.000000\n0.000000 0.000000 6.226160\nLi Mn Si O\n2 2 2 8\ndirect\n0.327466 0.327466 0.750000 Li\n0.672535 0.672535 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.346907 0.346907 0.250000 Si\n0.653093 0.653093 0.750000 Si\n0.286548 0.763890 0.750000 O\n0.236110 0.713452 0.250000 O\n0.232134 0.232134 0.033665 O\n0.232134 0.232134 0.466335 O\n0.767866 0.767866 0.533665 O\n0.767866 0.767866 0.966335 O\n0.763890 0.286548 0.750000 O\n0.713452 0.236110 0.250000 O\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Li2 Mn2 Si2 O8",
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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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"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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"created_at": "2022-09-04T14:36:36.588403Z",
"updated_at": "2022-09-04T14:36:36.588432Z",
"structure_string": "In1 Ag1 Ge1 Se4\n1.0\n5.282550 0.019702 -4.439303\n-1.134054 5.159423 -4.439303\n-0.015782 -0.019702 6.900181\nIn Ag Ge Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250001 0.750000 0.500001 Ag\n0.750000 0.250000 0.500000 Ge\n0.082629 0.121254 0.436705 Se\n0.684549 0.645924 0.563296 Se\n0.354077 0.917371 0.038625 Se\n0.878746 0.315451 0.961376 Se\n",
"nsites": 7,
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],
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"volume": 187.29667278935736,
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"formula_full": "In1 Ag1 Ge1 Se4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-122514",
"created_at": "2022-09-04T14:38:54.266052Z",
"updated_at": "2022-09-04T14:38:54.266081Z",
"structure_string": "Tb4 Mo4 O16 F4\n1.0\n12.328053 0.000000 0.000000\n-0.000000 4.810471 2.045614\n-0.000000 -0.005842 6.699575\nTb Mo O F\n4 4 16 4\ndirect\n0.551286 0.638501 0.699983 Tb\n0.448713 0.361500 0.300015 Tb\n0.948713 0.638501 0.199984 Tb\n0.051286 0.361500 0.800015 Tb\n0.143964 0.075747 0.371464 Mo\n0.356036 0.075747 0.871464 Mo\n0.856036 0.924253 0.628534 Mo\n0.643964 0.924253 0.128535 Mo\n0.434209 0.306224 0.961694 O\n0.654838 0.238979 0.907319 O\n0.277016 0.189770 0.293349 O\n0.934209 0.693777 0.538305 O\n0.930450 0.995162 0.835771 O\n0.569550 0.995162 0.335771 O\n0.845162 0.238979 0.407319 O\n0.565791 0.693777 0.038305 O\n0.722984 0.810231 0.706649 O\n0.154838 0.761021 0.592679 O\n0.222984 0.189770 0.793349 O\n0.777016 0.810230 0.206650 O\n0.065791 0.306223 0.461694 O\n0.345162 0.761021 0.092680 O\n0.430450 0.004839 0.664227 O\n0.069550 0.004838 0.164227 O\n0.900076 0.449995 0.964751 F\n0.400076 0.550005 0.535247 F\n0.099924 0.550005 0.035248 F\n0.599923 0.449995 0.464751 F\n",
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{
"id": "jvasp-109801",
"created_at": "2022-09-04T14:38:49.858161Z",
"updated_at": "2022-09-04T14:38:49.858192Z",
"structure_string": "Zr1 Cr1 Cu1 S4\n1.0\n6.165402 0.022818 3.087566\n5.106916 3.454289 3.087566\n0.108728 0.033539 6.047609\nZr Cr Cu S\n1 1 1 4\ndirect\n0.755325 0.755326 0.232537 Zr\n0.244694 0.244695 0.771844 Cr\n0.497605 0.497606 0.477610 Cu\n0.382347 0.382348 0.935438 S\n0.623006 0.623007 0.039775 S\n0.865795 0.865796 0.487461 S\n0.131227 0.131228 0.555339 S\n",
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],
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"volume": 126.83011716282371,
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"formula_full": "Zr1 Cr1 Cu1 S4",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 8
}
]
}