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{
"id": "jvasp-95403",
"created_at": "2022-09-04T14:35:54.620317Z",
"updated_at": "2022-09-04T14:35:54.620337Z",
"structure_string": "As4 Pb6 O16\n1.0\n6.235729 0.000000 0.000000\n0.000000 6.955679 -2.871833\n0.000000 -0.020066 9.362112\nAs Pb O\n4 6 16\ndirect\n0.018233 0.196947 0.402264 As\n0.518233 0.303052 0.097736 As\n0.481767 0.696947 0.902264 As\n0.981767 0.803052 0.597736 As\n0.416626 0.092600 0.710765 Pb\n0.000000 0.000000 0.000000 Pb\n0.583374 0.907399 0.289235 Pb\n0.083374 0.592601 0.210765 Pb\n0.500000 0.500000 0.500000 Pb\n0.916626 0.407399 0.789235 Pb\n0.971262 0.958205 0.281938 O\n0.466928 0.815105 0.778745 O\n0.966928 0.684894 0.721255 O\n0.528738 0.458205 0.781938 O\n0.028738 0.041795 0.718062 O\n0.471262 0.541795 0.218062 O\n0.204382 0.736596 0.475977 O\n0.242326 0.234544 0.516676 O\n0.795618 0.263404 0.524023 O\n0.295618 0.236595 0.975977 O\n0.742326 0.265455 0.983324 O\n0.033072 0.315105 0.278745 O\n0.257674 0.734544 0.016676 O\n0.757674 0.765455 0.483324 O\n0.704382 0.763404 0.024023 O\n0.533073 0.184895 0.221255 O\n",
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{
"id": "jvasp-86443",
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"structure_string": "Cu3 P2 O8\n1.0\n4.861739 0.010026 0.271945\n1.859099 4.804860 1.632725\n0.009538 0.012101 6.240045\nCu P O\n3 2 8\ndirect\n0.727231 0.778555 0.681266 Cu\n0.272770 0.221445 0.318735 Cu\n0.000000 0.000000 0.000000 Cu\n0.640034 0.654068 0.220741 P\n0.359967 0.345933 0.779260 P\n0.623414 0.855680 0.361127 O\n0.376587 0.144321 0.638873 O\n0.772269 0.777021 0.993239 O\n0.227732 0.222979 0.006762 O\n0.668784 0.342106 0.832030 O\n0.841661 0.357686 0.343362 O\n0.158340 0.642315 0.656638 O\n0.331217 0.657895 0.167971 O\n",
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{
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"updated_at": "2022-09-04T14:35:55.352445Z",
"structure_string": "H32 C12 O8\n1.0\n5.736637 0.000000 -1.882610\n0.000000 7.829595 0.000000\n-0.079570 0.000000 9.032991\nH C O\n32 12 8\ndirect\n0.100124 0.797845 0.017828 H\n0.127450 0.980672 0.441499 H\n0.335734 0.738131 0.652453 H\n0.122399 0.425100 0.115230 H\n0.261444 0.969641 0.970430 H\n0.600124 0.702154 0.517828 H\n0.761445 0.530358 0.470430 H\n0.382690 0.941003 0.755883 H\n0.238556 0.469642 0.529570 H\n0.377602 0.925100 0.384770 H\n0.882690 0.558996 0.255883 H\n0.164266 0.238132 0.847547 H\n0.106776 0.976908 0.238921 H\n0.893224 0.023091 0.761079 H\n0.372550 0.480672 0.058501 H\n0.835734 0.761868 0.152453 H\n0.872550 0.019328 0.558501 H\n0.738556 0.030358 0.029570 H\n0.117310 0.441003 0.744117 H\n0.664266 0.261868 0.347547 H\n0.586666 0.207659 0.915504 H\n0.622399 0.074899 0.615230 H\n0.617310 0.058997 0.244117 H\n0.606777 0.523091 0.738921 H\n0.413334 0.792341 0.084496 H\n0.393224 0.476909 0.261079 H\n0.627450 0.519327 0.941499 H\n0.399876 0.297845 0.482172 H\n0.877602 0.574899 0.884770 H\n0.086666 0.292341 0.415504 H\n0.899876 0.202155 0.982172 H\n0.913334 0.707658 0.584496 H\n0.257145 0.830265 0.987609 C\n0.813174 0.085243 0.646794 C\n0.742856 0.169734 0.012391 C\n0.242856 0.330266 0.512391 C\n0.605828 0.199304 0.231760 C\n0.105828 0.300696 0.731760 C\n0.394172 0.800696 0.768240 C\n0.313174 0.414757 0.146794 C\n0.186826 0.914757 0.353206 C\n0.686827 0.585242 0.853206 C\n0.757145 0.669734 0.487608 C\n0.894172 0.699303 0.268240 C\n0.759536 0.259790 0.153913 O\n0.259536 0.240210 0.653913 O\n0.240464 0.740210 0.846087 O\n0.132190 0.735988 0.346566 O\n0.740465 0.759789 0.346087 O\n0.632190 0.764011 0.846566 O\n0.367811 0.235988 0.153434 O\n0.867811 0.264012 0.653434 O\n",
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{
"id": "jvasp-116784",
"created_at": "2022-09-04T14:38:45.247164Z",
"updated_at": "2022-09-04T14:38:45.247203Z",
"structure_string": "V2 Pb3 O8\n1.0\n5.321087 0.020834 5.309327\n2.216027 4.837729 5.309327\n0.032319 0.020834 7.516773\nV Pb O\n2 3 8\ndirect\n0.595065 0.595063 0.595064 V\n0.404937 0.404936 0.404936 V\n0.798976 0.798973 0.798974 Pb\n0.201026 0.201025 0.201026 Pb\n0.000000 0.000000 0.000000 Pb\n0.679401 0.679398 0.679399 O\n0.320601 0.320600 0.320601 O\n0.731892 0.731890 0.235728 O\n0.235729 0.731890 0.731891 O\n0.731892 0.235727 0.731891 O\n0.764273 0.268108 0.268109 O\n0.268110 0.268108 0.764272 O\n0.268110 0.764272 0.268109 O\n",
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{
"id": "jvasp-116519",
"created_at": "2022-09-04T14:38:31.980672Z",
"updated_at": "2022-09-04T14:38:31.980708Z",
"structure_string": "Li4 Fe6 F16\n1.0\n5.222541 0.035805 0.446676\n0.070879 5.532184 1.308975\n0.003615 -0.620812 9.901336\nLi Fe F\n4 6 16\ndirect\n0.303113 0.212869 0.801077 Li\n0.803753 0.900297 0.806443 Li\n0.196246 0.099703 0.193557 Li\n0.696887 0.787132 0.198923 Li\n0.752336 0.340134 -0.000547 Fe\n0.739956 0.176901 0.485226 Fe\n0.247664 0.659866 0.000547 Fe\n0.707357 0.603115 0.511611 Fe\n0.260044 0.823100 0.514774 Fe\n0.292642 0.396886 0.488390 Fe\n0.112302 0.151899 0.385485 F\n0.873644 0.077469 0.132182 F\n0.373683 0.841397 0.131522 F\n0.588260 0.920341 0.382857 F\n0.060565 0.665157 0.385034 F\n0.601240 0.456959 0.340044 F\n0.887697 0.848101 0.614516 F\n0.126356 0.922532 0.867819 F\n0.939434 0.334843 0.614967 F\n0.411739 0.079660 0.617144 F\n0.626316 0.158604 0.868478 F\n0.400493 0.352256 0.105383 F\n0.599506 0.647744 0.894617 F\n0.092920 0.419615 0.893344 F\n0.398759 0.543041 0.659956 F\n0.907079 0.580385 0.106656 F\n",
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{
"id": "jvasp-9472",
"created_at": "2022-09-04T14:38:31.158004Z",
"updated_at": "2022-09-04T14:38:31.158023Z",
"structure_string": "Mg2 Co3 O8\n1.0\n4.582426 0.028027 -1.379225\n-0.829371 4.929253 -2.655389\n-0.023505 -0.145851 5.768946\nMg Co O\n2 3 8\ndirect\n0.654177 0.725032 0.450063 Mg\n0.345824 0.274969 0.549938 Mg\n0.500001 0.999999 -0.000001 Co\n1.000000 0.740869 -0.000001 Co\n1.000000 0.259132 -0.000000 Co\n0.071074 0.395061 0.790123 O\n0.928928 0.604938 0.209877 O\n0.087880 0.895797 0.791596 O\n0.912122 0.104202 0.208403 O\n0.399868 0.338894 0.224542 O\n0.399868 0.885648 0.224542 O\n0.600135 0.114352 0.775459 O\n0.600135 0.661106 0.775458 O\n",
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{
"id": "jvasp-13793",
"created_at": "2022-09-04T14:38:39.236960Z",
"updated_at": "2022-09-04T14:38:39.236986Z",
"structure_string": "Ta4 Zn6 O16\n1.0\n5.793257 -0.239160 2.103138\n-0.154042 5.796145 2.103138\n-0.215493 -0.212351 9.584484\nTa Zn O\n4 6 16\ndirect\n0.223970 0.939351 0.872340 Ta\n0.776032 0.060650 0.127659 Ta\n0.939351 0.223969 0.372340 Ta\n0.060650 0.776032 0.627659 Ta\n0.365902 0.318719 0.494430 Zn\n0.681282 0.634099 0.005570 Zn\n0.634099 0.681282 0.505569 Zn\n0.318719 0.365902 0.994430 Zn\n0.762331 0.237670 0.750000 Zn\n0.237671 0.762331 0.250000 Zn\n0.985359 0.715807 0.855537 O\n0.284194 0.014642 0.644463 O\n0.141427 0.938590 0.395858 O\n0.820279 0.573964 0.645463 O\n0.938591 0.141427 0.895858 O\n0.715807 0.985359 0.355537 O\n0.014642 0.284194 0.144463 O\n0.420484 0.691635 0.908044 O\n0.308367 0.579518 0.591955 O\n0.579518 0.308366 0.091955 O\n0.691635 0.420484 0.408045 O\n0.573965 0.820279 0.145463 O\n0.179722 0.426037 0.354537 O\n0.426037 0.179722 0.854536 O\n0.858574 0.061411 0.604141 O\n0.061411 0.858574 0.104142 O\n",
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{
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"structure_string": "Mg4 Mo6 O16\n1.0\n2.897245 -5.018176 -0.000000\n2.897245 5.018176 0.000000\n-0.000000 -0.000000 9.956849\nMg Mo O\n4 6 16\ndirect\n0.333334 0.666668 0.557164 Mg\n0.666668 0.333334 0.057164 Mg\n0.333334 0.666668 0.991836 Mg\n0.666668 0.333334 0.491836 Mg\n0.853927 0.707852 0.753667 Mo\n0.853927 0.146075 0.753667 Mo\n0.292150 0.146074 0.753667 Mo\n0.707852 0.853927 0.253667 Mo\n0.146075 0.853927 0.253667 Mo\n0.146074 0.292150 0.253667 Mo\n0.974859 0.487430 0.637452 O\n0.832724 0.167277 0.371244 O\n0.167277 0.334554 0.871244 O\n0.665447 0.832724 0.871244 O\n0.167277 0.832724 0.871244 O\n0.512572 0.025142 0.637452 O\n0.512572 0.487430 0.637452 O\n0.333334 0.666668 0.359513 O\n0.025142 0.512572 0.137452 O\n0.487430 0.512572 0.137452 O\n0.666668 0.333334 0.859513 O\n0.334554 0.167277 0.371244 O\n0.000000 0.000000 0.610891 O\n0.000000 0.000000 0.110890 O\n0.487430 0.974859 0.137452 O\n0.832724 0.665447 0.371244 O\n",
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"structure_string": "P2 Pd3 S8\n1.0\n3.458416 -5.990152 -0.000000\n3.458416 5.990152 -0.000000\n0.000000 -0.000000 7.335417\nP Pd S\n2 3 8\ndirect\n0.666667 0.333334 0.334145 P\n0.333334 0.666667 0.665855 P\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500001 0.500001 0.000000 Pd\n0.179170 0.358340 0.813098 S\n0.333334 0.666667 0.404176 S\n0.666667 0.333334 0.595825 S\n0.820831 0.641662 0.186903 S\n0.820831 0.179170 0.186903 S\n0.358340 0.179170 0.186903 S\n0.641662 0.820831 0.813098 S\n0.179170 0.820831 0.813098 S\n",
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{
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"created_at": "2022-09-04T14:38:36.837883Z",
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"structure_string": "Rb4 V6 O16\n1.0\n8.951453 0.000000 0.000000\n0.000000 8.951453 0.000000\n0.000000 0.000000 5.553489\nRb V O\n4 6 16\ndirect\n0.168654 0.668654 0.003141 Rb\n0.668654 0.831346 0.003141 Rb\n0.331346 0.168654 0.003141 Rb\n0.831346 0.331346 0.003141 Rb\n0.000000 0.000000 0.537012 V\n0.634151 0.134152 0.525797 V\n0.500000 0.500000 0.537012 V\n0.865848 0.634151 0.525797 V\n0.365848 0.865848 0.525797 V\n0.134152 0.365848 0.525797 V\n0.309082 0.415802 0.636717 O\n0.369614 0.869614 0.227189 O\n0.630385 0.130386 0.227189 O\n0.000000 0.500000 0.642587 O\n0.500000 0.000000 0.642587 O\n0.584198 0.309082 0.636717 O\n0.690917 0.584198 0.636717 O\n0.809082 0.084198 0.636717 O\n0.084198 0.190918 0.636717 O\n0.915801 0.809082 0.636717 O\n0.190918 0.915801 0.636717 O\n0.869614 0.630385 0.227189 O\n0.000000 0.000000 0.243584 O\n0.500000 0.500000 0.243584 O\n0.415802 0.690917 0.636717 O\n0.130386 0.369614 0.227189 O\n",
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{
"id": "jvasp-111659",
"created_at": "2022-09-04T14:38:50.682525Z",
"updated_at": "2022-09-04T14:38:50.682554Z",
"structure_string": "Li2 Mn3 F8\n1.0\n5.325446 -0.103213 0.013490\n-2.669401 4.886282 -1.792371\n-0.005468 -0.025685 5.960595\nLi Mn F\n2 3 8\ndirect\n0.459914 0.911966 0.257183 Li\n0.540087 0.088033 0.742818 Li\n0.000000 0.000000 0.000000 Mn\n0.227971 0.466795 0.653387 Mn\n0.772029 0.533204 0.346613 Mn\n0.219724 0.767329 0.953130 F\n0.223918 0.743561 0.465540 F\n0.312932 0.247637 0.323785 F\n0.290308 0.233133 0.817294 F\n0.709693 0.766866 0.182706 F\n0.687068 0.752362 0.676215 F\n0.776082 0.256438 0.534460 F\n0.780277 0.232670 0.046871 F\n",
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{
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"created_at": "2022-09-04T14:37:03.240702Z",
"updated_at": "2022-09-04T14:37:03.240728Z",
"structure_string": "Ti3 Zn2 O8\n1.0\n5.881013 0.071791 0.050764\n3.002680 5.200794 0.000000\n3.002680 1.733598 4.903356\nTi Zn O\n3 2 8\ndirect\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.971825 0.009392 0.009391 Zn\n0.278174 0.240608 0.240608 Zn\n0.415355 0.372985 0.372985 O\n0.415354 0.372985 0.838675 O\n0.415355 0.838674 0.372985 O\n0.854817 0.381728 0.381728 O\n0.395182 0.868272 0.868273 O\n0.834645 0.877014 0.411325 O\n0.834645 0.411325 0.877015 O\n0.834645 0.877014 0.877015 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.503217173954381,
"density_atomic": 0.08760801685155935,
"volume": 148.3882465006239,
"volume_molar": 6.873960827356419,
"formula_full": "Ti3 Zn2 O8",
"formula_reduced": "Ti3Zn2O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.404468753846154,
"spacegroup": 166
}
]
}