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{
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{
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{
"id": "jvasp-119118",
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"updated_at": "2022-09-04T14:38:51.878123Z",
"structure_string": "Yb2 Cu2 Pb2 S6\n1.0\n6.861929 0.017465 0.000000\n-5.796163 3.672991 0.000000\n0.000000 0.000000 10.322352\nYb Cu Pb S\n2 2 2 6\ndirect\n-0.000060 0.000060 0.494599 Yb\n0.000060 -0.000060 0.994599 Yb\n0.473714 0.526285 0.244659 Cu\n0.526285 0.473714 0.744659 Cu\n0.755757 0.244242 0.244475 Pb\n0.244243 0.755757 0.744475 Pb\n0.073786 0.926214 0.244618 S\n0.926214 0.073784 0.744618 S\n0.359761 0.640238 0.417327 S\n0.640144 0.359854 0.571821 S\n0.359855 0.640144 0.071821 S\n0.640239 0.359760 0.917327 S\n",
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{
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"created_at": "2022-09-04T14:38:49.592597Z",
"updated_at": "2022-09-04T14:38:49.592621Z",
"structure_string": "K2 Mg1 Cu1 F6\n1.0\n5.697388 -0.000000 0.000000\n0.000000 5.697388 0.000000\n-0.000000 -0.000000 4.015025\nK Mg Cu F\n2 1 1 6\ndirect\n-0.000000 0.500000 0.500001 K\n0.500000 0.000000 0.500001 K\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.253003 0.253003 -0.000000 F\n0.746997 0.746997 -0.000000 F\n0.746997 0.253003 -0.000000 F\n0.253003 0.746997 -0.000000 F\n0.000000 0.000000 0.500001 F\n0.500000 0.500000 0.500001 F\n",
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{
"id": "jvasp-119749",
"created_at": "2022-09-04T14:38:52.683667Z",
"updated_at": "2022-09-04T14:38:52.683685Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n4.968608 -0.002472 -1.159946\n-0.194930 5.430150 -0.822464\n-0.019969 0.124452 11.293974\nLi V O F\n3 6 3 15\ndirect\n0.737425 0.352601 0.517939 Li\n0.932074 0.322454 0.812978 Li\n0.052201 0.475987 0.142722 Li\n-0.003115 0.993756 0.003649 V\n0.337772 0.342202 0.670951 V\n0.188357 0.167838 0.350510 V\n0.671480 0.665776 0.315237 V\n0.834114 0.837531 0.663779 V\n0.492165 0.503877 0.994637 V\n0.686397 0.584010 0.159299 O\n0.304083 0.420597 0.832463 O\n0.359818 0.252995 0.507210 O\n0.006657 0.866541 0.373684 F\n0.552778 0.048122 0.714378 F\n0.658057 0.800501 0.954500 F\n0.969554 0.111619 0.173330 F\n0.126662 0.633494 0.622009 F\n0.973357 0.155572 0.623442 F\n0.186900 0.690714 0.047109 F\n0.039740 0.947899 0.832814 F\n0.634813 0.714353 0.494477 F\n0.323419 0.215518 0.046332 F\n0.469031 0.968322 0.295894 F\n0.811850 0.310101 0.959766 F\n0.321382 0.466642 0.289637 F\n0.865246 0.367075 0.375605 F\n0.697585 0.526185 0.711542 F\n",
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{
"id": "jvasp-119722",
"created_at": "2022-09-04T14:38:52.514283Z",
"updated_at": "2022-09-04T14:38:52.514309Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.755915 -0.019910 -0.000069\n0.019749 6.058969 -0.000005\n0.000104 0.000006 8.648422\nLi Mn O F\n4 8 12 4\ndirect\n0.969146 -0.000031 0.024198 Li\n0.469146 -0.000031 0.225802 Li\n0.530855 0.500032 0.524198 Li\n0.030854 0.500032 0.725802 Li\n0.500000 0.750001 0.875001 Mn\n0.500000 0.250000 0.875000 Mn\n0.251430 0.000021 0.615482 Mn\n0.748570 0.499980 0.134518 Mn\n0.000000 0.250000 0.375000 Mn\n0.248569 0.499980 0.115483 Mn\n0.751431 0.000021 0.634517 Mn\n0.000000 0.750000 0.375000 Mn\n0.998516 0.214104 0.599649 O\n0.998450 0.785933 0.599647 O\n0.498450 0.785933 0.650353 O\n0.498515 0.214105 0.650351 O\n0.001485 0.285896 0.150352 O\n0.501551 0.714068 0.099647 O\n0.200525 0.000037 0.364506 O\n0.501485 0.285896 0.099649 O\n0.700525 0.000038 0.885493 O\n0.299474 0.499964 0.864506 O\n0.799474 0.499963 0.385494 O\n0.001550 0.714068 0.150354 O\n0.214754 -0.000055 0.881667 F\n0.714754 -0.000056 0.368332 F\n0.285246 0.500056 0.381668 F\n0.785246 0.500057 0.868332 F\n",
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{
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"created_at": "2022-09-04T14:38:51.868931Z",
"updated_at": "2022-09-04T14:38:51.868966Z",
"structure_string": "Mg4 Co4 Si4 O16\n1.0\n4.788804 -0.000000 0.000000\n0.000000 6.022726 0.000000\n-0.000000 -0.000000 10.174634\nMg Co Si O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.489262 0.750000 0.776644 Co\n0.010738 0.750000 0.276644 Co\n0.510737 0.250000 0.223355 Co\n0.989262 0.250000 0.723355 Co\n0.429936 0.250000 0.904389 Si\n0.070064 0.250000 0.404389 Si\n0.570063 0.750000 0.095610 Si\n0.929936 0.750000 0.595610 Si\n0.280119 0.469114 0.835322 O\n0.219881 0.030886 0.335322 O\n0.280119 0.030886 0.835322 O\n0.219881 0.469114 0.335322 O\n0.719881 0.530887 0.164678 O\n0.780118 0.969114 0.664678 O\n0.224739 0.250000 0.551987 O\n0.231204 0.750000 0.088112 O\n0.775261 0.750000 0.448013 O\n0.724738 0.750000 0.948012 O\n0.768795 0.250000 0.911888 O\n0.731204 0.250000 0.411888 O\n0.780118 0.530887 0.664678 O\n0.268795 0.750000 0.588112 O\n0.275261 0.250000 0.051987 O\n0.719881 0.969114 0.164678 O\n",
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{
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"created_at": "2022-09-04T14:38:52.265074Z",
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"structure_string": "Er2 Mo2 Cl2 O8\n1.0\n6.039721 0.016186 1.521731\n1.752282 5.779965 1.521731\n0.006226 0.004631 6.805161\nEr Mo Cl O\n2 2 2 8\ndirect\n0.778350 0.778350 0.108869 Er\n0.221650 0.221649 0.891130 Er\n0.362579 0.362579 0.269733 Mo\n0.637421 0.637421 0.730267 Mo\n0.990983 0.990983 0.762185 Cl\n0.009017 0.009017 0.237815 Cl\n0.490864 0.107802 0.154176 O\n0.509136 0.892197 0.845823 O\n0.892198 0.509136 0.845823 O\n0.456353 0.456352 0.800219 O\n0.705212 0.705212 0.462170 O\n0.107802 0.490864 0.154177 O\n0.294788 0.294788 0.537830 O\n0.543648 0.543647 0.199781 O\n",
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"structure_string": "Ca1 Hf8 N8 O4\n1.0\n5.287219 0.002168 1.297711\n3.125957 4.475428 -1.227816\n0.015187 -0.026477 11.505823\nCa Hf N O\n1 8 8 4\ndirect\n0.744571 0.377389 0.141993 Ca\n0.256243 0.214266 0.295702 Hf\n0.113365 0.020943 0.774592 Hf\n0.266028 0.553907 0.967801 Hf\n0.658245 0.181695 0.557019 Hf\n0.473346 0.710933 0.466910 Hf\n0.954477 0.817714 0.267046 Hf\n0.557220 0.937279 0.001103 Hf\n0.863359 0.609629 0.706804 Hf\n0.697512 0.110441 0.875569 N\n0.986238 0.182676 0.627672 N\n0.792412 0.921370 0.123158 N\n0.400852 0.777916 0.867324 N\n0.203354 0.361827 0.122792 N\n0.266576 0.602019 0.632826 N\n0.504140 0.024204 0.401841 N\n0.868341 0.237796 0.393745 N\n0.026878 0.467960 0.863377 O\n0.355108 0.783084 0.125507 O\n0.304633 0.582470 0.341590 O\n0.609454 0.864864 0.620892 O\n",
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{
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"created_at": "2022-09-04T14:38:51.841113Z",
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"structure_string": "Li2 Al2 P2 O10\n1.0\n4.911403 0.075074 -1.462992\n-1.309603 4.799401 -1.452666\n0.009067 -0.077657 6.958211\nLi Al P O\n2 2 2 10\ndirect\n0.259282 0.128716 0.745061 Li\n0.740718 0.871283 0.254938 Li\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 -0.000000 Al\n0.325491 0.135457 0.243906 P\n0.674509 0.864541 0.756094 P\n0.143861 0.180502 0.387599 O\n0.856139 0.819496 0.612400 O\n0.072514 0.428155 0.749160 O\n0.927486 0.571843 0.250839 O\n0.642931 0.255055 0.378010 O\n0.357069 0.744943 0.621989 O\n0.242047 0.256890 0.065222 O\n0.757953 0.743109 0.934777 O\n0.308045 0.817287 0.148766 O\n0.691955 0.182711 0.851233 O\n",
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{
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"created_at": "2022-09-04T14:38:52.899538Z",
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"structure_string": "Li4 Ti3 Fe3 O12\n1.0\n5.547596 0.059972 -1.054120\n-0.414056 5.826395 -1.442928\n0.215964 -0.110993 6.405046\nLi Ti Fe O\n4 3 3 12\ndirect\n0.500000 -0.000000 0.000000 Li\n0.203789 0.649800 0.642318 Li\n0.000000 0.000000 0.000000 Li\n0.796210 0.350200 0.357682 Li\n0.809371 0.834871 0.360904 Ti\n0.500000 0.499999 -0.000000 Ti\n0.190628 0.165128 0.639096 Ti\n0.331421 0.834409 0.334014 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.668578 0.165590 0.665986 Fe\n0.746677 0.264483 0.989786 O\n0.072119 0.608487 0.315972 O\n0.240285 0.266684 0.977663 O\n0.569102 0.593538 0.321797 O\n0.759715 0.733316 0.022337 O\n0.416928 0.929616 0.655641 O\n0.253322 0.735516 0.010214 O\n0.583071 0.070383 0.344359 O\n0.924122 0.943975 0.668412 O\n0.430897 0.406461 0.678203 O\n0.075877 0.056024 0.331588 O\n0.927880 0.391512 0.684028 O\n",
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"created_at": "2022-09-04T14:38:52.889466Z",
"updated_at": "2022-09-04T14:38:52.889488Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n7.186862 0.000000 0.000000\n-0.000000 5.122457 1.783193\n-0.000000 0.565291 8.699438\nLi V O F\n4 4 4 12\ndirect\n0.440297 0.703292 0.862826 Li\n0.059703 0.703292 0.362826 Li\n0.940297 0.296708 0.637174 Li\n0.559703 0.296709 0.137174 Li\n0.647899 0.844112 0.539351 V\n0.852101 0.844112 0.039351 V\n0.147899 0.155888 0.960649 V\n0.352101 0.155888 0.460648 V\n0.479860 0.025919 0.642040 O\n0.020140 0.025919 0.142040 O\n0.979860 0.974081 0.857960 O\n0.520140 0.974081 0.357960 O\n0.827766 0.078219 0.538851 F\n0.327766 0.921781 0.961149 F\n0.172234 0.921781 0.461149 F\n0.555744 0.538061 0.699841 F\n0.831066 0.631540 0.490685 F\n0.331066 0.368460 0.009315 F\n0.055744 0.461939 0.800159 F\n0.944256 0.538062 0.199841 F\n0.668933 0.631540 -0.009315 F\n0.168933 0.368460 0.509315 F\n0.444256 0.461939 0.300159 F\n0.672234 0.078220 0.038851 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.7771587358350196,
"density_atomic": 0.07667241831802385,
"volume": 313.0199950189673,
"volume_molar": 7.854376961244667,
"formula_full": "Li4 V4 O4 F12",
"formula_reduced": "LiVOF3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 0.8209780912500002,
"spacegroup": 14
}
]
}