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{
"id": "jvasp-52783",
"created_at": "2022-09-04T14:35:44.945631Z",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 7.841846 0.118089\n4.942641 0.000000 0.000000\n0.000000 -1.480853 -8.247660\nLi Mn P O\n4 4 4 16\ndirect\n0.135280 -0.035796 0.541284 Li\n0.648005 0.037027 0.954710 Li\n0.351996 0.537027 0.045290 Li\n0.864721 0.464204 0.458716 Li\n0.486410 0.593731 0.727019 Mn\n0.025392 0.014954 0.178244 Mn\n0.974609 0.514954 0.821756 Mn\n0.513591 0.093731 0.272981 Mn\n0.742249 0.509033 0.099233 P\n0.257752 0.009033 0.900766 P\n0.768752 0.958416 0.620719 P\n0.231249 0.458416 0.379281 P\n0.422946 0.954810 0.034433 O\n0.068365 0.286378 0.395379 O\n0.894386 0.360238 0.038938 O\n0.293355 0.879881 0.742639 O\n0.706645 0.379881 0.257361 O\n0.783813 0.812795 0.126377 O\n0.374905 0.406950 0.528422 O\n0.625096 0.906950 0.471578 O\n0.817487 0.260642 0.645683 O\n0.577055 0.454810 0.965567 O\n0.216188 0.312795 0.873623 O\n0.931635 0.786378 0.604621 O\n0.297251 0.348555 0.226781 O\n0.105615 0.860238 0.961061 O\n0.702750 0.848555 0.773218 O\n0.182514 0.760642 0.354316 O\n",
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{
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{
"id": "jvasp-55273",
"created_at": "2022-09-04T14:38:19.570129Z",
"updated_at": "2022-09-04T14:38:19.570149Z",
"structure_string": "Na4 Tm4 Ge4 O16\n1.0\n5.280856 0.000000 0.000000\n-0.000000 6.376611 0.000000\n0.000000 0.000000 11.349010\nNa Tm Ge O\n4 4 4 16\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.995841 0.750000 0.776307 Tm\n0.495841 0.250000 0.723693 Tm\n0.004159 0.250000 0.223693 Tm\n0.504160 0.750000 0.276307 Tm\n0.553347 0.750000 0.597129 Ge\n0.053346 0.250000 0.902871 Ge\n0.446654 0.250000 0.402871 Ge\n0.946655 0.750000 0.097129 Ge\n0.723317 0.250000 0.889478 O\n0.223316 0.750000 0.610522 O\n0.711537 0.538817 0.675295 O\n0.211537 0.461182 0.824705 O\n0.288463 0.038817 0.324705 O\n0.788464 0.961182 0.175295 O\n0.288463 0.461182 0.324705 O\n0.325456 0.250000 0.548189 O\n0.711537 0.961182 0.675295 O\n0.211537 0.038817 0.824705 O\n0.674545 0.750000 0.451811 O\n0.174544 0.250000 0.048189 O\n0.776684 0.250000 0.389478 O\n0.825456 0.750000 0.951811 O\n0.788464 0.538817 0.175295 O\n0.276684 0.750000 0.110522 O\n",
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{
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"created_at": "2022-09-04T14:38:19.472626Z",
"updated_at": "2022-09-04T14:38:19.472650Z",
"structure_string": "Rb4 Ge4 Bi4 S16\n1.0\n0.000000 6.634649 -0.007339\n6.811080 0.000000 0.000000\n0.000000 -5.624196 -16.935074\nRb Ge Bi S\n4 4 4 16\ndirect\n0.275130 0.746760 0.533868 Rb\n0.724869 0.246760 0.966132 Rb\n0.724870 0.253240 0.466132 Rb\n0.275130 0.753240 0.033868 Rb\n0.206377 0.230677 0.658654 Ge\n0.793622 0.730677 0.841346 Ge\n0.793623 0.769323 0.341346 Ge\n0.206377 0.269323 0.158654 Ge\n0.761673 0.215330 0.220681 Bi\n0.761673 0.284670 0.720681 Bi\n0.238327 0.715330 0.279319 Bi\n0.238326 0.784670 0.779319 Bi\n0.582950 0.826382 0.216814 S\n-0.002401 0.501547 0.355798 S\n0.582950 0.673618 0.716814 S\n0.586901 0.757933 0.418176 S\n0.030246 0.012244 0.364189 S\n0.413098 0.242067 0.581824 S\n0.969753 0.987756 0.635811 S\n0.586901 0.742067 0.918176 S\n0.417050 0.326382 0.283186 S\n-0.002401 -0.001547 0.855798 S\n0.002400 0.498454 0.644202 S\n0.002400 0.001547 0.144202 S\n0.417049 0.173618 0.783186 S\n0.969754 0.512244 0.135811 S\n0.413099 0.257933 0.081824 S\n0.030246 0.487756 0.864189 S\n",
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{
"id": "jvasp-116900",
"created_at": "2022-09-04T14:38:47.219976Z",
"updated_at": "2022-09-04T14:38:47.219999Z",
"structure_string": "Li4 Fe4 B4 O16\n1.0\n4.301908 -0.000000 0.000000\n0.000000 5.715000 0.000000\n-0.000000 -0.000000 9.847243\nLi Fe B O\n4 4 4 16\ndirect\n0.478670 0.250000 0.725024 Li\n0.978670 0.750000 0.774975 Li\n0.021331 0.250000 0.225024 Li\n0.521331 0.750000 0.274976 Li\n-0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.586341 0.250000 0.415131 B\n0.086341 0.750000 0.084869 B\n0.913660 0.250000 0.915131 B\n0.413659 0.750000 0.584868 B\n0.720814 0.462095 0.357222 O\n0.720814 0.037905 0.357222 O\n0.220814 0.962095 0.142778 O\n0.220814 0.537905 0.142778 O\n0.746640 0.750000 0.079344 O\n0.752414 0.250000 0.059469 O\n0.247587 0.750000 0.940531 O\n0.753361 0.750000 0.579344 O\n0.779187 0.462095 0.857222 O\n0.779187 0.037905 0.857222 O\n0.279187 0.537905 0.642777 O\n0.279187 0.962095 0.642777 O\n0.246640 0.250000 0.420656 O\n0.747587 0.250000 0.559468 O\n0.253360 0.250000 0.920656 O\n0.252414 0.750000 0.440531 O\n",
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{
"id": "jvasp-42240",
"created_at": "2022-09-04T14:35:48.046443Z",
"updated_at": "2022-09-04T14:35:48.046458Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n0.000000 5.905026 -0.000000\n2.833599 -2.952513 3.877034\n5.667200 -0.000000 0.000000\nLi Mn Si O\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.382841 0.265680 0.367159 Si\n0.617159 0.734319 0.632841 Si\n0.255951 0.011902 0.254353 O\n0.744050 0.988097 0.266256 O\n0.270224 0.507349 0.246325 O\n0.737126 0.507349 0.246325 O\n0.255951 0.011902 0.733745 O\n0.744050 0.988097 0.745648 O\n0.262874 0.492650 0.753675 O\n0.729776 0.492650 0.753675 O\n",
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{
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"created_at": "2022-09-04T14:36:45.799458Z",
"updated_at": "2022-09-04T14:36:45.799477Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n4.897172 -0.071606 -0.000000\n1.803202 4.553666 -0.000000\n0.000000 0.000000 6.190348\nLi Cu P O\n2 2 2 8\ndirect\n0.327105 0.327106 0.750000 Li\n0.672894 0.672894 0.250000 Li\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.349257 0.349257 0.250000 P\n0.650742 0.650743 0.750000 P\n0.242236 0.242237 0.044014 O\n0.242236 0.242237 0.455986 O\n0.245181 0.691658 0.250000 O\n0.308342 0.754819 0.750000 O\n0.691657 0.245181 0.250000 O\n0.754818 0.308342 0.750000 O\n0.757763 0.757763 0.955987 O\n0.757763 0.757763 0.544014 O\n",
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{
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"created_at": "2022-09-04T14:38:19.302443Z",
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"structure_string": "Hf1 Cr1 Ag1 S4\n1.0\n3.595177 0.000000 0.000000\n0.000000 6.112719 0.113243\n-0.000000 -0.049668 6.447354\nHf Cr Ag S\n1 1 1 4\ndirect\n0.500000 -0.000000 -0.000000 Hf\n-0.000000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.499999 Ag\n-0.000000 0.825415 0.224355 S\n0.500000 0.343926 0.213940 S\n0.500000 0.656074 0.786059 S\n-0.000000 0.174584 0.775644 S\n",
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{
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"created_at": "2022-09-04T14:37:13.314985Z",
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"structure_string": "Li4 Nb4 Cu4 O16\n1.0\n5.804602 0.000000 -0.000000\n-0.000000 5.804602 0.000000\n0.000000 -0.000000 9.655446\nLi Nb Cu O\n4 4 4 16\ndirect\n0.000000 0.240753 0.000000 Li\n0.000000 0.759247 0.500000 Li\n0.240753 0.000000 0.250000 Li\n0.759247 0.000000 0.750000 Li\n0.256541 0.256541 0.625000 Nb\n0.256541 0.743459 0.875000 Nb\n0.743459 0.256541 0.375000 Nb\n0.743459 0.743459 0.125000 Nb\n0.759242 0.500000 0.750000 Cu\n0.500000 0.759242 0.500000 Cu\n0.500000 0.240757 0.000000 Cu\n0.240757 0.500000 0.250000 Cu\n0.743386 0.994223 0.492104 O\n0.743386 0.005777 0.007897 O\n0.742455 0.481037 0.009855 O\n0.742455 0.518963 0.490145 O\n0.518963 0.742455 0.759856 O\n0.518963 0.257544 0.740145 O\n0.481037 0.742455 0.240145 O\n0.005777 0.743386 0.242103 O\n0.257544 0.518963 0.509855 O\n0.257544 0.481037 0.990145 O\n0.256613 0.994223 0.507897 O\n0.256613 0.005777 0.992104 O\n0.994223 0.256613 0.742104 O\n0.005777 0.256613 0.257897 O\n0.481037 0.257544 0.259855 O\n0.994223 0.743386 0.757897 O\n",
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{
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"structure_string": "Hf2 Cr2 Cu2 S8\n1.0\n6.236140 0.011289 -3.524390\n-2.102886 5.866814 -3.531184\n-0.024748 -0.011289 7.163110\nHf Cr Cu S\n2 2 2 8\ndirect\n0.249951 0.750000 -0.000048 Hf\n0.250048 0.250000 0.500048 Hf\n0.249999 0.750006 0.500006 Cr\n0.749999 0.749993 -0.000006 Cr\n0.880855 0.130855 0.750000 Cu\n0.619145 0.369145 0.250000 Cu\n0.501309 0.979498 0.978200 S\n0.010639 0.507904 0.502684 S\n0.501297 0.523109 0.521799 S\n0.505219 0.507955 0.997315 S\n0.998702 0.520501 0.021811 S\n0.994779 0.992095 0.002736 S\n0.998689 0.976890 0.478188 S\n0.489360 -0.007956 0.497264 S\n",
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{
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"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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"created_at": "2022-09-04T14:37:06.538537Z",
"updated_at": "2022-09-04T14:37:06.538565Z",
"structure_string": "Li4 Fe4 As4 O16\n1.0\n4.915716 0.000000 0.000000\n-0.000000 6.058331 0.000000\n0.000000 0.000000 10.562130\nLi Fe As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.013686 0.750000 0.276473 Fe\n0.513686 0.250000 0.223527 Fe\n0.986315 0.250000 0.723527 Fe\n0.486315 0.750000 0.776473 Fe\n0.938460 0.750000 0.592553 As\n0.438460 0.250000 0.907447 As\n0.061541 0.250000 0.407447 As\n0.561541 0.750000 0.092553 As\n0.780389 0.971680 0.669281 O\n0.280389 0.028320 0.830719 O\n0.780389 0.528320 0.669281 O\n0.280389 0.471680 0.830719 O\n0.219612 0.028320 0.330719 O\n0.719612 0.971680 0.169281 O\n0.710302 0.750000 0.943340 O\n0.712425 0.250000 0.406685 O\n0.289699 0.250000 0.056660 O\n0.789699 0.750000 0.443340 O\n0.287574 0.750000 0.593315 O\n0.787576 0.250000 0.906685 O\n0.719612 0.528320 0.169281 O\n0.212426 0.750000 0.093315 O\n0.210301 0.250000 0.556660 O\n0.219612 0.471680 0.330719 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-Li-O",
"density": 4.259267271949581,
"density_atomic": 0.08901572660746448,
"volume": 314.5511592965196,
"volume_molar": 6.765254848231513,
"formula_full": "Li4 Fe4 As4 O16",
"formula_reduced": "LiFeAsO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.408117321428572,
"spacegroup": 62
}
]
}