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{
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{
"id": "jvasp-48218",
"created_at": "2022-09-04T14:38:09.992783Z",
"updated_at": "2022-09-04T14:38:09.992803Z",
"structure_string": "Li3 Ti2 V2 O8\n1.0\n5.909084 0.000214 0.001220\n-2.954375 -5.098756 0.023043\n-2.953572 1.686607 -4.769126\nLi Ti V O\n3 2 2 8\ndirect\n0.500000 0.500001 0.500001 Li\n0.000000 0.500000 0.500001 Li\n0.500000 0.500001 0.000000 Li\n0.500000 0.000000 -0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 V\n-0.000000 0.500000 0.000000 V\n0.478637 0.752960 0.237077 O\n0.984891 0.243657 0.226127 O\n0.011391 0.752955 0.237074 O\n0.511191 0.763635 0.758751 O\n0.488809 0.236366 0.241250 O\n0.988609 0.247046 0.762927 O\n0.015109 0.756344 0.773874 O\n0.521363 0.247042 0.762925 O\n",
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{
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"updated_at": "2022-09-04T14:35:42.140123Z",
"structure_string": "Cu6 H4 C4 O16\n1.0\n4.930183 0.000000 -0.135691\n0.000000 5.872879 0.000000\n0.163218 0.000000 10.505212\nCu H C O\n6 4 4 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.752005 0.001940 0.415292 Cu\n0.247995 0.501940 0.084708 Cu\n0.247995 -0.001940 0.584708 Cu\n0.752005 0.498060 0.915292 Cu\n0.000000 0.500000 0.500000 Cu\n0.198799 0.700621 0.871233 H\n0.801201 0.200621 0.628767 H\n0.801201 0.299380 0.128767 H\n0.198798 0.799380 0.371233 H\n0.666565 0.806048 0.184251 C\n0.333435 0.193952 0.815749 C\n0.666565 0.693952 0.684251 C\n0.333434 0.306048 0.315749 C\n0.560975 0.797077 0.296018 O\n0.439025 0.297077 0.203982 O\n0.454283 0.280617 0.914476 O\n0.545717 0.780617 0.585524 O\n0.545716 0.719383 0.085524 O\n0.454283 0.219383 0.414476 O\n0.899732 0.593884 0.671056 O\n0.899732 0.906117 0.171056 O\n0.076953 0.689125 0.945319 O\n0.923047 0.189125 0.554681 O\n0.923047 0.310875 0.054681 O\n0.076953 0.810875 0.445319 O\n0.439025 0.202923 0.703982 O\n0.560975 0.702923 0.796018 O\n0.100268 0.093883 0.828944 O\n0.100267 0.406117 0.328944 O\n",
"nsites": 30,
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],
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"formula_full": "Cu6 H4 C4 O16",
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{
"id": "jvasp-98627",
"created_at": "2022-09-04T14:36:11.695811Z",
"updated_at": "2022-09-04T14:36:11.695823Z",
"structure_string": "Na8 Si12 H8 O32\n1.0\n6.387509 0.000000 -3.568703\n0.000000 12.762272 0.000000\n-0.049916 0.000000 9.064179\nNa Si H O\n8 12 8 32\ndirect\n0.143069 0.668779 0.495063 Na\n0.856931 0.168779 0.004937 Na\n0.856931 0.331221 0.504937 Na\n0.143068 0.831221 0.995063 Na\n0.291801 0.076436 0.963583 Na\n0.708198 0.576436 0.536417 Na\n0.708199 0.923564 0.036417 Na\n0.291801 0.423564 0.463583 Na\n0.225043 0.370086 0.066516 Si\n0.774957 0.870086 0.433485 Si\n0.774956 0.629914 0.933485 Si\n0.225043 0.129914 0.566516 Si\n0.361798 0.304830 0.814404 Si\n0.638201 0.804830 0.685596 Si\n0.253658 0.604610 0.183250 Si\n0.361798 0.195170 0.314404 Si\n0.746342 0.104610 0.316751 Si\n0.746342 0.395390 0.816751 Si\n0.253658 0.895390 0.683250 Si\n0.638202 0.695170 0.185596 Si\n0.793706 0.099749 0.672416 H\n0.206294 0.900251 0.327584 H\n0.793706 0.400251 0.172416 H\n0.206293 0.599749 0.827584 H\n0.840670 0.002599 0.793545 H\n0.840671 0.497400 0.293545 H\n0.159329 0.502599 0.706456 H\n0.159329 0.997400 0.206456 H\n0.628342 0.685254 0.000154 O\n0.628341 0.814745 0.500154 O\n0.371658 0.314745 -0.000154 O\n0.390302 0.810209 0.638329 O\n0.609697 0.310209 0.861671 O\n0.609697 0.189791 0.361671 O\n0.288667 0.318807 0.251955 O\n0.711333 0.818807 0.248045 O\n0.711333 0.681192 0.748045 O\n0.288666 0.181192 0.751955 O\n0.118123 0.578465 0.709812 O\n0.881877 0.078465 0.790189 O\n0.371658 0.185255 0.499846 O\n0.390302 0.689791 0.138329 O\n0.018412 0.658402 0.067904 O\n0.675475 0.411094 0.623021 O\n0.981588 0.341597 0.932096 O\n0.018412 0.841597 0.567904 O\n0.209295 0.385241 0.673531 O\n0.790705 0.885241 0.826469 O\n0.790705 0.614759 0.326469 O\n0.209295 0.114759 0.173531 O\n0.259131 0.495769 0.085035 O\n0.740869 0.995769 0.414965 O\n0.740869 0.504231 0.914965 O\n0.259131 0.004231 0.585035 O\n0.324524 0.588905 0.376979 O\n0.675476 0.088905 0.123021 O\n0.881877 0.421535 0.290189 O\n0.324524 0.911094 0.876979 O\n0.981588 0.158403 0.432096 O\n0.118123 0.921535 0.209812 O\n",
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"formula_full": "Na8 Si12 H8 O32",
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{
"id": "jvasp-42241",
"created_at": "2022-09-04T14:35:51.209902Z",
"updated_at": "2022-09-04T14:35:51.209928Z",
"structure_string": "Li3 Mn2 Cr2 O8\n1.0\n5.737443 0.028040 -0.021579\n-0.013921 5.797703 -0.087115\n-2.844653 -2.913687 4.128112\nLi Mn Cr O\n3 2 2 8\ndirect\n0.500000 -0.000000 0.500000 Li\n0.499999 0.499999 -0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.499999 0.499999 Mn\n-0.000000 0.499999 -0.000001 Cr\n0.500000 0.499999 0.499999 Cr\n0.780081 0.260761 0.019326 O\n0.765664 0.277959 0.518465 O\n0.234352 0.252802 0.012313 O\n0.758082 0.744343 0.513741 O\n0.241917 0.255655 0.486257 O\n0.765647 0.747196 0.987685 O\n0.234335 0.722039 0.481533 O\n0.219918 0.739237 0.980672 O\n",
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],
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"formula_full": "Li3 Mn2 Cr2 O8",
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{
"id": "jvasp-46764",
"created_at": "2022-09-04T14:38:01.885698Z",
"updated_at": "2022-09-04T14:38:01.885728Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n0.063540 -5.158264 -0.248357\n5.158166 -0.069312 -0.248358\n0.033647 -0.033685 6.617543\nLi Co Si O\n3 2 2 8\ndirect\n0.573884 0.093552 0.554541 Li\n0.906444 0.426109 0.445460 Li\n0.137381 0.862618 0.499997 Li\n0.812362 0.187637 -0.000001 Co\n0.198534 0.801467 -0.000002 Co\n0.333714 0.326595 0.251660 Si\n0.673407 0.666287 0.748336 Si\n0.190452 0.177540 0.047633 O\n0.651131 0.279755 0.245807 O\n0.230161 0.208682 0.454320 O\n0.720244 0.348867 0.754191 O\n0.242477 0.635231 0.244862 O\n0.791320 0.769838 0.545678 O\n0.364774 0.757528 0.755135 O\n0.822462 0.809548 0.952365 O\n",
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],
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"formula_full": "Li3 Co2 Si2 O8",
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{
"id": "jvasp-48339",
"created_at": "2022-09-04T14:35:53.455137Z",
"updated_at": "2022-09-04T14:35:53.455163Z",
"structure_string": "Li3 Co2 Ge2 O8\n1.0\n5.062238 -0.000327 -0.031762\n0.011711 5.436881 0.010284\n0.037128 0.038009 6.436293\nLi Co Ge O\n3 2 2 8\ndirect\n0.498967 0.168383 0.003070 Li\n0.001926 0.335750 0.253002 Li\n0.000084 0.830796 0.505664 Li\n0.993085 0.833776 0.991761 Co\n0.502722 0.161488 0.502401 Co\n0.994224 0.332096 0.754286 Ge\n0.497111 0.672645 0.253289 Ge\n0.646236 0.284634 0.750110 O\n0.615367 0.833735 0.474287 O\n0.606676 0.358021 0.260572 O\n0.622097 0.834155 0.033899 O\n0.141459 0.681720 0.244528 O\n0.110260 0.175886 0.986528 O\n0.080297 0.647528 0.756103 O\n0.119217 0.185559 0.523261 O\n",
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{
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"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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},
{
"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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"volume_molar": 6.850770083609737,
"formula_full": "Li3 Co2 Si2 O8",
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"spacegroup": 5
},
{
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"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",
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"elements": [
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],
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"density": 4.527448135420246,
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"formula_full": "Li3 Cr2 Ni2 O8",
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},
{
"id": "jvasp-48242",
"created_at": "2022-09-04T14:35:53.461146Z",
"updated_at": "2022-09-04T14:35:53.461167Z",
"structure_string": "Li3 Ti2 Ni2 O8\n1.0\n5.850250 0.008075 0.004547\n-0.008048 5.816963 -0.008610\n-2.896699 -2.906344 4.211739\nLi Ti Ni O\n3 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000001 0.000000 Ti\n0.500000 0.000001 0.500000 Ni\n0.500000 0.500001 0.500000 Ni\n0.750872 0.763014 0.525821 O\n0.709986 0.233639 0.467408 O\n0.249850 0.224592 0.993500 O\n0.249755 0.768842 0.993331 O\n0.750245 0.231159 0.006670 O\n0.750150 0.775410 0.006501 O\n0.290014 0.766362 0.532593 O\n0.249128 0.236987 0.474180 O\n",
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"formula_full": "Li3 Ti2 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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"volume": 786.2113892849146,
"volume_molar": 15.78225217796304,
"formula_full": "K4 Hg6 Ge4 S16",
"formula_reduced": "K2Hg3(GeS4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 0.7796854466666668,
"spacegroup": 41
},
{
"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",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.183710689887483,
"density_atomic": 0.10654932407394364,
"volume": 140.77987007773248,
"volume_molar": 5.651974625217447,
"formula_full": "Li3 V2 Cr2 O8",
"formula_reduced": "Li3V2Cr2O8",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 3.130412746666667,
"spacegroup": 12
}
]
}