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{
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{
"id": "jvasp-22883",
"created_at": "2022-09-04T14:37:48.104213Z",
"updated_at": "2022-09-04T14:37:48.104231Z",
"structure_string": "K4 Hg6 Ge4 Se16\n1.0\n6.679215 -0.078821 0.000000\n-1.073002 6.592935 -0.000000\n0.000000 0.000000 20.144776\nK Hg Ge Se\n4 6 4 16\ndirect\n0.104125 0.527434 0.620671 K\n0.527435 0.104125 0.379330 K\n0.604125 0.027435 0.879330 K\n0.027435 0.604124 0.120671 K\n0.584556 0.673537 0.259278 Hg\n0.673538 0.584555 0.740723 Hg\n0.084556 0.173538 0.240722 Hg\n0.173538 0.084555 0.759278 Hg\n0.466688 0.466688 0.000000 Hg\n0.966689 0.966688 0.500000 Hg\n0.097763 0.530518 0.869051 Ge\n0.530519 0.097763 0.130949 Ge\n0.030518 0.597763 0.369051 Ge\n0.597764 0.030518 0.630949 Ge\n0.173439 0.758338 0.272369 Se\n0.730220 0.208872 0.531120 Se\n0.208873 0.730219 0.468880 Se\n0.136468 0.180888 0.883032 Se\n0.180888 0.136468 0.116968 Se\n0.636468 0.680887 0.616968 Se\n0.680888 0.636467 0.383032 Se\n0.248300 0.074324 0.632352 Se\n0.074324 0.248299 0.367648 Se\n0.748300 0.574323 0.867648 Se\n0.708873 0.230219 0.031120 Se\n0.258339 0.673438 0.772369 Se\n0.673439 0.258339 0.227631 Se\n0.758340 0.173439 0.727632 Se\n0.230219 0.708872 0.968880 Se\n0.574324 0.748299 0.132352 Se\n",
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"elements": [
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],
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"volume_molar": 17.77302685587503,
"formula_full": "K4 Hg6 Ge4 Se16",
"formula_reduced": "K2Hg3(GeSe4)2",
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{
"id": "jvasp-42234",
"created_at": "2022-09-04T14:36:08.433207Z",
"updated_at": "2022-09-04T14:36:08.433235Z",
"structure_string": "Li3 Cr2 Ni2 O8\n1.0\n5.744299 0.057441 0.009437\n2.839463 5.001996 0.026795\n2.848220 1.694276 4.764575\nLi Cr Ni O\n3 2 2 8\ndirect\n0.000000 0.000001 0.500000 Li\n-0.000001 0.500000 0.000000 Li\n0.499999 0.500001 0.500000 Li\n0.499999 0.500000 0.000001 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.711994 0.766464 0.764674 O\n0.732167 0.235591 0.779993 O\n0.255842 0.218594 0.773863 O\n0.752151 0.248264 0.233079 O\n0.247848 0.751737 0.766921 O\n0.744157 0.781407 0.226137 O\n0.267832 0.764411 0.220007 O\n0.288005 0.233537 0.235327 O\n",
"nsites": 15,
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"density_atomic": 0.1104746198695821,
"volume": 135.77779238080072,
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"formula_full": "Li3 Cr2 Ni2 O8",
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{
"id": "jvasp-119335",
"created_at": "2022-09-04T14:38:30.653283Z",
"updated_at": "2022-09-04T14:38:30.653310Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n7.252536 -0.012218 -0.524852\n3.483960 6.283891 3.504176\n-0.020361 -0.030693 7.259904\nLi Mn Si O\n6 4 4 16\ndirect\n0.783432 0.253823 0.451001 Li\n0.283443 0.253819 0.951009 Li\n0.534188 0.751528 0.205658 Li\n0.034191 0.751532 0.705655 Li\n0.961478 0.749425 0.289132 Li\n0.461473 0.749440 0.789128 Li\n0.582623 0.009429 0.389082 Mn\n0.907669 0.489499 0.099100 Mn\n0.082620 0.009430 0.889080 Mn\n0.407687 0.489501 0.599123 Mn\n0.825366 0.506033 0.666975 Si\n0.325356 0.506032 0.166976 Si\n0.675029 0.994426 0.836850 Si\n0.175026 0.994429 0.336848 Si\n0.118939 0.518048 0.250258 O\n0.246672 0.723387 0.928455 O\n0.746672 0.723383 0.428450 O\n-0.002579 0.501349 0.833768 O\n0.497402 0.501349 0.333779 O\n0.618960 0.518050 0.750283 O\n0.436801 0.292242 0.149014 O\n0.859436 0.978994 0.998981 O\n0.451082 0.204883 0.767493 O\n0.951072 0.204881 0.267488 O\n0.758989 0.000222 0.628128 O\n0.258987 0.000226 0.128124 O\n0.359429 0.979001 0.498979 O\n0.653560 0.776773 0.967569 O\n0.936792 0.292240 0.649017 O\n0.153567 0.776768 0.467572 O\n",
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],
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"density": 3.1502178064016846,
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"volume": 331.94283499943504,
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"formula_full": "Li6 Mn4 Si4 O16",
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{
"id": "jvasp-88927",
"created_at": "2022-09-04T14:35:56.042545Z",
"updated_at": "2022-09-04T14:35:56.042571Z",
"structure_string": "K2 Hg3 Ge2 S8\n1.0\n6.412299 0.101927 0.351317\n0.957603 6.341212 0.351317\n-0.060631 -0.053006 9.743263\nK Hg Ge S\n2 3 2 8\ndirect\n0.614408 0.933878 0.237751 K\n0.066122 0.385592 0.762249 K\n0.481000 0.519000 0.000000 Hg\n0.162940 0.837060 0.500000 Hg\n0.650718 0.349281 0.500000 Hg\n0.572493 0.897208 0.733818 Ge\n0.102791 0.427507 0.266182 Ge\n0.246449 0.277193 0.069098 S\n0.722807 0.753551 0.930902 S\n0.229900 0.853477 0.746563 S\n0.146523 0.770099 0.253438 S\n0.760079 0.389701 0.256327 S\n0.236519 0.267040 0.453995 S\n0.732959 0.763481 0.546006 S\n0.610299 0.239921 0.743674 S\n",
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"density": 4.542326721405761,
"density_atomic": 0.03793035979803953,
"volume": 395.4615795860521,
"volume_molar": 15.876835316260989,
"formula_full": "K2 Hg3 Ge2 S8",
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"formula_anonymous": "A2B2C3D8",
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},
{
"id": "jvasp-45891",
"created_at": "2022-09-04T14:38:07.882152Z",
"updated_at": "2022-09-04T14:38:07.882177Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n5.003691 0.012395 0.013947\n-0.047986 5.313935 -0.003771\n0.007367 -0.064235 6.377099\nLi Fe Si O\n3 2 2 8\ndirect\n0.501893 0.176681 0.002317 Li\n0.005479 0.821332 0.501477 Li\n0.998777 0.342552 0.754176 Li\n0.005985 0.829645 0.017207 Fe\n0.501497 0.167351 0.500351 Fe\n0.009980 0.325715 0.252745 Si\n0.503419 0.678181 0.754769 Si\n0.894396 0.185685 0.035140 O\n0.333787 0.279253 0.253255 O\n0.934405 0.624263 0.254129 O\n0.891549 0.188932 0.469407 O\n0.394199 0.827575 0.547872 O\n0.836149 0.684905 0.761863 O\n0.400654 0.379838 0.746472 O\n0.385758 0.827647 0.961501 O\n",
"nsites": 15,
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"elements": [
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"density_atomic": 0.08846185835401979,
"volume": 169.56460421587317,
"volume_molar": 6.807612763344519,
"formula_full": "Li3 Fe2 Si2 O8",
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},
{
"id": "jvasp-116657",
"created_at": "2022-09-04T14:38:49.949206Z",
"updated_at": "2022-09-04T14:38:49.949234Z",
"structure_string": "Sm4 Ta6 S4 O16\n1.0\n3.791112 -0.000000 0.000000\n0.000000 9.894455 0.000000\n-0.000000 -0.000000 11.574226\nSm Ta S O\n4 6 4 16\ndirect\n0.500009 0.216542 0.344042 Sm\n0.500009 0.783459 0.655958 Sm\n0.499991 0.716542 0.155958 Sm\n0.499991 0.283458 0.844042 Sm\n-0.000003 0.864776 0.415622 Ta\n-0.000003 0.135225 0.584379 Ta\n0.000003 0.364775 0.084378 Ta\n0.000003 0.635225 0.915622 Ta\n0.000068 0.500000 0.500000 Ta\n0.999931 0.000000 -0.000000 Ta\n0.499953 0.983706 0.851301 S\n0.499953 0.016294 0.148699 S\n0.500046 0.516294 0.351301 S\n0.500046 0.483706 0.648700 S\n0.000011 0.282108 0.228440 O\n0.499996 0.859198 0.452651 O\n0.499996 0.140802 0.547350 O\n-0.000011 0.217892 0.728440 O\n-0.000011 0.782108 0.271560 O\n0.000011 0.717893 0.771561 O\n0.000004 0.441331 0.892462 O\n0.000010 0.302494 0.474100 O\n-0.000004 0.941332 0.607539 O\n-0.000004 0.058669 0.392462 O\n0.999990 0.197506 0.974100 O\n0.999990 0.802494 0.025900 O\n0.000010 0.697507 0.525900 O\n0.500003 0.640803 0.952651 O\n0.000004 0.558669 0.107539 O\n0.500003 0.359198 0.047350 O\n",
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],
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"formula_full": "Sm4 Ta6 S4 O16",
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{
"id": "jvasp-42641",
"created_at": "2022-09-04T14:35:50.685772Z",
"updated_at": "2022-09-04T14:35:50.685801Z",
"structure_string": "Li3 V2 Cr2 O8\n1.0\n5.828861 -0.001456 -0.035418\n-2.876616 5.100297 0.046160\n-2.940012 -1.682580 4.744516\nLi V Cr O\n3 2 2 8\ndirect\n0.500000 -0.000000 -0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n-0.000000 0.500000 -0.000000 V\n0.500000 0.500000 0.500000 V\n0.499999 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.515675 0.736024 0.759920 O\n0.483982 0.722905 0.238988 O\n0.976206 0.736115 0.220335 O\n0.989070 0.746384 0.757398 O\n0.010929 0.253616 0.242602 O\n0.023794 0.263885 0.779666 O\n0.516018 0.277095 0.761012 O\n0.484325 0.263976 0.240081 O\n",
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],
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"volume": 140.77987007773248,
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"formula_full": "Li3 V2 Cr2 O8",
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"formula_anonymous": "A2B2C3D8",
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{
"id": "jvasp-112993",
"created_at": "2022-09-04T14:38:45.721010Z",
"updated_at": "2022-09-04T14:38:45.721041Z",
"structure_string": "Zr3 Tl2 Cu2 Se8\n1.0\n6.924392 -0.028976 2.990662\n5.870316 3.672523 2.990662\n-0.151325 -0.043093 14.447705\nZr Tl Cu Se\n3 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.843146 0.843143 0.380182 Zr\n0.156856 0.156855 0.619817 Zr\n0.834305 0.834302 0.799844 Tl\n0.165697 0.165697 0.200155 Tl\n0.457177 0.457175 0.197613 Cu\n0.542825 0.542823 0.802386 Cu\n0.853070 0.853067 0.189526 Se\n0.146932 0.146932 0.810473 Se\n0.801261 0.801259 0.580787 Se\n0.198741 0.198740 0.419213 Se\n0.482091 0.482089 0.355064 Se\n0.517911 0.517910 0.644935 Se\n0.609941 0.609939 0.042507 Se\n0.390061 0.390060 0.957492 Se\n",
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],
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"volume": 371.67351047410585,
"volume_molar": 14.921801312256,
"formula_full": "Zr3 Tl2 Cu2 Se8",
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{
"id": "jvasp-48671",
"created_at": "2022-09-04T14:35:57.225240Z",
"updated_at": "2022-09-04T14:35:57.225253Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.198678 0.017671 -0.002931\n0.149140 5.197417 0.012974\n0.052951 0.032016 6.316043\nLi Co Si O\n3 2 2 8\ndirect\n0.187530 0.187189 0.248861 Li\n0.685535 0.314402 0.499981 Li\n0.812912 0.812352 0.751164 Li\n0.182351 0.174237 0.758231 Co\n0.825869 0.817548 0.241722 Co\n0.673335 0.326572 0.999995 Si\n0.318946 0.681156 0.500012 Si\n0.799193 0.194407 0.218393 O\n0.805409 0.200651 0.781582 O\n0.364758 0.271022 0.997369 O\n0.287759 0.363172 0.507945 O\n0.729210 0.635032 0.002629 O\n0.637017 0.712082 0.492053 O\n0.186496 0.812044 0.289474 O\n0.188169 0.813657 0.710574 O\n",
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],
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"density_atomic": 0.08790458133178038,
"volume": 170.63957046089712,
"volume_molar": 6.850770083609737,
"formula_full": "Li3 Co2 Si2 O8",
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{
"id": "jvasp-45864",
"created_at": "2022-09-04T14:38:04.117107Z",
"updated_at": "2022-09-04T14:38:04.117132Z",
"structure_string": "Li3 Fe2 Ni2 O8\n1.0\n5.588299 0.007087 0.014548\n-0.007050 5.733389 -0.041048\n-2.774511 -2.840199 4.184370\nLi Fe Ni O\n3 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.709348 0.226040 0.452140 O\n0.255917 0.779120 0.006689 O\n0.243703 0.231296 0.462600 O\n0.744079 0.772421 0.993288 O\n0.255921 0.227580 0.006712 O\n0.756298 0.768704 0.537400 O\n0.744083 0.220880 -0.006689 O\n0.290653 0.773961 0.547860 O\n",
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"formula_full": "Li3 Fe2 Ni2 O8",
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{
"id": "jvasp-22977",
"created_at": "2022-09-04T14:37:33.415841Z",
"updated_at": "2022-09-04T14:37:33.415860Z",
"structure_string": "K4 Hg6 Ge4 S16\n1.0\n6.416210 -0.086616 -0.000000\n-0.990436 6.339896 0.000000\n-0.000000 -0.000000 19.368478\nK Hg Ge S\n4 6 4 16\ndirect\n0.049300 0.635212 0.618465 K\n0.635211 0.049300 0.381535 K\n0.549300 0.135211 0.881535 K\n0.135211 0.549301 0.118465 K\n0.486555 0.486556 0.500000 Hg\n0.117254 0.199701 0.743780 Hg\n0.199701 0.117254 0.256220 Hg\n0.617253 0.699701 0.756220 Hg\n0.699700 0.617254 0.243780 Hg\n0.986555 0.986556 0.000000 Hg\n0.554031 0.124109 0.632729 Ge\n0.124109 0.554032 0.367271 Ge\n0.054031 0.624109 0.867271 Ge\n0.624109 0.054031 0.132729 Ge\n0.276028 0.696170 0.272943 S\n0.780846 0.593889 0.367952 S\n0.776028 0.196169 0.227057 S\n0.722643 0.253994 0.534442 S\n0.253994 0.722644 0.465558 S\n0.222643 0.753995 0.965558 S\n0.753994 0.222643 0.034442 S\n0.212011 0.164957 0.621617 S\n0.164957 0.212011 0.378383 S\n0.712010 0.664957 0.878383 S\n0.664957 0.712011 0.121617 S\n0.093889 0.280846 0.867952 S\n0.280846 0.093889 0.132049 S\n0.593889 0.780846 0.632049 S\n0.196169 0.776029 0.772944 S\n0.696169 0.276028 0.727057 S\n",
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"elements": [
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],
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"density": 4.569548914514871,
"density_atomic": 0.038157676687037054,
"volume": 786.2113892849146,
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"formula_full": "K4 Hg6 Ge4 S16",
"formula_reduced": "K2Hg3(GeS4)2",
"formula_anonymous": "A2B2C3D8",
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},
{
"id": "jvasp-112823",
"created_at": "2022-09-04T14:38:42.842009Z",
"updated_at": "2022-09-04T14:38:42.842033Z",
"structure_string": "Li3 Fe2 Co2 O8\n1.0\n4.896932 -0.045092 2.823791\n-1.617481 4.639925 2.850647\n0.000304 0.035879 5.702982\nLi Fe Co O\n3 2 2 8\ndirect\n0.000000 0.500001 -0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500001 0.500000 Li\n-0.000000 0.500001 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.000000 0.000000 Co\n-0.000000 0.000000 0.500000 Co\n0.240140 0.216088 0.018898 O\n0.237585 0.762423 0.019888 O\n0.216084 0.240145 0.524853 O\n0.240717 0.759267 0.483275 O\n0.759282 0.240734 0.516724 O\n0.783915 0.759857 0.475146 O\n0.762415 0.237578 0.980112 O\n0.759859 0.783913 0.981101 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.889728610592768,
"density_atomic": 0.11673603920402663,
"volume": 128.49502263635648,
"volume_molar": 5.158767421836833,
"formula_full": "Li3 Fe2 Co2 O8",
"formula_reduced": "Li3Fe2(CoO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.7716640533333337,
"spacegroup": 12
}
]
}