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{
"id": "jvasp-35208",
"created_at": "2022-09-04T14:38:05.206272Z",
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"structure_string": "Zn8 Si4 O16\n1.0\n-5.801410 0.000000 0.000000\n-2.900706 -5.816734 -4.241363\n-2.900706 -5.816734 4.241363\nZn Si O\n8 4 16\ndirect\n0.500001 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.750001 0.218796 0.281204 Zn\n0.250002 0.781203 0.718796 Zn\n0.875821 0.624180 0.124180 Zn\n0.624181 0.375820 0.875819 Zn\n0.375821 0.624180 0.124180 Zn\n0.124181 0.375820 0.875819 Zn\n0.879345 0.737884 0.503428 Si\n0.120658 0.262115 0.496571 Si\n0.379343 0.003429 0.237885 Si\n0.620659 0.996571 0.762115 Si\n0.359509 0.368528 0.385600 O\n0.113637 0.631471 0.614400 O\n0.140492 0.114400 0.131472 O\n0.386366 0.885599 0.868528 O\n0.640493 0.631471 0.614400 O\n0.886365 0.368528 0.385600 O\n0.512035 0.230942 0.744991 O\n0.250002 0.535995 0.964004 O\n0.012035 0.244991 0.730942 O\n0.987967 0.755008 0.269058 O\n0.250001 0.035250 0.464749 O\n0.750002 0.964749 0.535250 O\n0.613636 0.114400 0.131472 O\n0.750001 0.464004 0.035996 O\n0.487967 0.769057 0.255009 O\n0.859510 0.885599 0.868528 O\n",
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{
"id": "jvasp-47603",
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"structure_string": "Li4 V2 Co6 O16\n1.0\n2.837255 -4.914270 0.000000\n2.837255 4.914270 0.000000\n0.000000 -0.000000 9.091467\nLi V Co O\n4 2 6 16\ndirect\n0.333332 0.666666 0.894163 Li\n0.000000 0.000000 0.998949 Li\n0.000000 0.000000 0.498949 Li\n0.666666 0.333332 0.394163 Li\n0.333332 0.666666 0.498997 V\n0.666666 0.333332 -0.001003 V\n0.829896 0.659793 0.714408 Co\n0.340205 0.170102 0.714408 Co\n0.829896 0.170102 0.714408 Co\n0.659793 0.829896 0.214408 Co\n0.170102 0.340205 0.214408 Co\n0.170102 0.829896 0.214408 Co\n0.829808 0.170191 0.096374 O\n0.340381 0.170191 0.096374 O\n0.666666 0.333332 0.607733 O\n0.957731 0.478865 0.837745 O\n0.521133 0.042267 0.837745 O\n0.170191 0.829808 0.596374 O\n0.478865 0.957731 0.337745 O\n0.478865 0.521133 0.337745 O\n0.659617 0.829807 0.596374 O\n0.000000 0.000000 0.808494 O\n0.000000 0.000000 0.308494 O\n0.333332 0.666666 0.107732 O\n0.521133 0.478865 0.837745 O\n0.170191 0.340381 0.596374 O\n0.042267 0.521133 0.337745 O\n0.829807 0.659617 0.096374 O\n",
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{
"id": "jvasp-30187",
"created_at": "2022-09-04T14:38:04.239800Z",
"updated_at": "2022-09-04T14:38:04.239822Z",
"structure_string": "Tm4 H12 O12\n1.0\n5.805954 0.000000 0.480603\n0.000000 10.316920 0.000000\n0.415809 0.000000 4.935470\nTm H O\n4 12 12\ndirect\n0.098923 0.341108 0.943606 Tm\n0.401077 0.841108 0.056393 Tm\n0.598923 0.158892 0.943606 Tm\n0.901076 0.658892 0.056393 Tm\n0.872056 0.195948 0.365858 H\n0.840716 0.927726 0.800479 H\n0.695560 0.863590 0.449289 H\n0.659284 0.427726 0.199521 H\n0.627943 0.695948 0.634141 H\n0.804439 0.363590 0.550710 H\n0.340716 0.572274 0.800479 H\n0.304439 0.136410 0.550710 H\n0.195561 0.636410 0.449290 H\n0.159284 0.072274 0.199521 H\n0.127943 0.804052 0.634141 H\n0.372057 0.304052 0.365859 H\n0.663428 0.794004 0.323149 O\n0.836571 0.294004 0.676850 O\n0.600517 0.673012 0.831598 O\n0.681983 0.960906 0.789362 O\n0.318016 0.039094 0.210637 O\n0.336571 0.205996 0.676850 O\n0.163429 0.705996 0.323150 O\n0.100518 0.826988 0.831598 O\n0.181984 0.539094 0.789362 O\n0.899482 0.173012 0.168401 O\n0.399482 0.326988 0.168402 O\n0.818016 0.460906 0.210637 O\n",
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{
"id": "jvasp-34410",
"created_at": "2022-09-04T14:38:08.547384Z",
"updated_at": "2022-09-04T14:38:08.547411Z",
"structure_string": "Na8 Zn8 O12\n1.0\n6.232672 -0.000000 0.000000\n0.000000 6.232672 0.000000\n0.000000 -0.000000 9.415318\nNa Zn O\n8 8 12\ndirect\n0.746394 0.529728 0.644850 Na\n0.970272 0.246394 0.394850 Na\n0.470272 0.253606 0.855150 Na\n0.253606 0.470272 0.144850 Na\n0.029728 0.753605 0.894850 Na\n0.753605 0.029728 0.105150 Na\n0.529728 0.746394 0.355150 Na\n0.246394 0.970272 0.605150 Na\n0.745027 0.541514 0.114840 Zn\n0.958486 0.245027 0.864840 Zn\n0.245027 0.958486 0.135160 Zn\n0.541514 0.745027 0.885160 Zn\n0.458486 0.254973 0.385160 Zn\n0.041514 0.754973 0.364840 Zn\n0.254973 0.458486 0.614840 Zn\n0.754973 0.041514 0.635160 Zn\n0.742624 0.986933 0.844675 O\n0.317921 0.682078 0.750000 O\n0.242624 0.513067 0.405325 O\n0.486933 0.757376 0.094675 O\n0.757376 0.486933 0.905325 O\n0.682078 0.317921 0.250000 O\n0.986933 0.742624 0.155325 O\n0.817921 0.817921 0.500000 O\n0.513067 0.242624 0.594675 O\n0.013067 0.257376 0.655325 O\n0.257376 0.013067 0.344675 O\n0.182079 0.182079 0.000000 O\n",
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"formula_full": "Na8 Zn8 O12",
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{
"id": "jvasp-47242",
"created_at": "2022-09-04T14:38:09.350294Z",
"updated_at": "2022-09-04T14:38:09.350322Z",
"structure_string": "Li8 V4 O4 F12\n1.0\n5.891732 0.000000 -0.000000\n-0.000000 5.891732 0.000000\n0.000000 0.000000 8.407655\nLi V O F\n8 4 4 12\ndirect\n0.243244 0.257937 0.371625 Li\n0.257937 0.756755 0.121625 Li\n0.264289 0.504663 0.748783 Li\n0.495337 0.264289 -0.001217 Li\n0.504663 0.735711 0.498783 Li\n0.735711 0.495337 0.248783 Li\n0.742062 0.243244 0.621625 Li\n0.756755 0.742062 0.871624 Li\n0.010203 0.245506 0.013739 V\n0.989797 0.754494 0.513739 V\n0.245506 0.989797 0.763738 V\n0.754494 0.010203 0.263739 V\n0.979055 0.233620 0.234259 O\n0.766379 0.979055 0.484259 O\n0.233620 0.020945 0.984258 O\n0.020945 0.766379 0.734258 O\n0.013068 0.256396 0.759320 F\n0.256396 0.986932 0.509320 F\n0.248326 0.489572 0.995799 F\n0.246957 0.520934 0.501472 F\n0.479066 0.246957 0.751472 F\n0.489572 0.751674 0.745800 F\n0.510427 0.248326 0.245800 F\n0.520934 0.753043 0.251472 F\n0.751674 0.510427 0.495800 F\n0.753043 0.479066 0.001472 F\n0.743604 0.013068 0.009321 F\n0.986932 0.743604 0.259321 F\n",
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{
"id": "jvasp-30721",
"created_at": "2022-09-04T14:38:14.116863Z",
"updated_at": "2022-09-04T14:38:14.116878Z",
"structure_string": "Mg4 Sn8 O16\n1.0\n6.970145 -0.000105 -0.000001\n-0.000094 6.141812 -0.000002\n0.000028 0.000029 11.169373\nMg Sn O\n4 8 16\ndirect\n0.935038 0.249996 0.749999 Mg\n0.064962 0.750002 0.249998 Mg\n0.234505 0.250007 0.249994 Mg\n0.765495 0.749991 0.749995 Mg\n0.999889 0.499999 0.000014 Sn\n0.000109 -0.000001 0.500014 Sn\n0.000109 0.500001 0.500015 Sn\n0.999890 0.000001 0.000014 Sn\n0.597980 0.249987 0.549749 Sn\n0.402022 0.750010 0.049746 Sn\n0.402212 0.750010 0.450191 Sn\n0.597788 0.249988 0.950193 Sn\n0.782041 0.495276 0.632291 O\n0.217962 0.995289 0.132290 O\n0.218126 0.504712 0.367707 O\n0.217961 0.504724 0.132290 O\n0.218127 0.995300 0.367707 O\n0.781873 0.004700 0.867708 O\n0.834863 0.249993 0.079020 O\n0.885457 0.749996 0.102477 O\n0.164886 0.750006 0.920975 O\n0.165140 0.750005 0.579018 O\n0.114375 0.250005 0.897569 O\n0.114543 0.250004 0.602476 O\n0.782040 0.004708 0.632291 O\n0.885626 0.749994 0.397571 O\n0.835113 0.249993 0.420978 O\n0.781872 0.495285 0.867709 O\n",
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"spacegroup": 59
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{
"id": "jvasp-117344",
"created_at": "2022-09-04T14:38:26.216981Z",
"updated_at": "2022-09-04T14:38:26.216998Z",
"structure_string": "K12 Sb4 S12\n1.0\n9.408350 -0.000000 0.000000\n0.000000 9.408350 0.000000\n-0.000000 -0.000000 9.408350\nK Sb S\n12 4 12\ndirect\n0.439132 0.939132 0.560868 K\n0.939132 0.560868 0.439132 K\n0.560868 0.439132 0.939132 K\n0.060868 0.060868 0.060868 K\n0.931594 0.431594 0.068406 K\n0.431594 0.068406 0.931594 K\n0.068406 0.931594 0.431594 K\n0.568406 0.568406 0.568406 K\n0.677956 0.177956 0.322044 K\n0.177956 0.322044 0.677956 K\n0.322044 0.677956 0.177956 K\n0.822044 0.822044 0.822044 K\n0.281612 0.281612 0.281612 Sb\n0.781612 0.218388 0.718388 Sb\n0.718388 0.781612 0.218388 Sb\n0.218388 0.718388 0.781612 Sb\n0.146494 0.969685 0.752368 S\n0.247632 0.646494 0.530315 S\n0.469685 0.747632 0.853506 S\n0.646494 0.530315 0.247632 S\n0.747632 0.853506 0.469685 S\n0.969685 0.752368 0.146494 S\n0.853506 0.469685 0.747632 S\n0.752368 0.146494 0.969685 S\n0.530315 0.247632 0.646494 S\n0.353506 0.030315 0.252368 S\n0.252368 0.353506 0.030315 S\n0.030315 0.252368 0.353506 S\n",
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{
"id": "jvasp-46841",
"created_at": "2022-09-04T14:38:14.818998Z",
"updated_at": "2022-09-04T14:38:14.819018Z",
"structure_string": "Li4 Fe2 P4 H2 O16\n1.0\n0.000000 4.782875 -0.023690\n7.845485 0.000000 0.000000\n0.000000 -1.802014 -7.130143\nLi Fe P H O\n4 2 4 2 16\ndirect\n0.371513 0.632389 0.909631 Li\n0.628489 0.132389 0.090368 Li\n0.862086 0.866267 0.408608 Li\n0.137916 0.366267 0.591392 Li\n0.250601 -0.000631 0.747139 Fe\n0.749401 0.499369 0.252860 Fe\n0.880348 0.842654 0.006161 P\n0.119654 0.342654 0.993839 P\n0.379565 0.653787 0.511843 P\n0.620437 0.153787 0.488157 P\n0.774021 0.491261 0.761114 H\n0.225981 0.991261 0.238886 H\n0.891763 0.320565 0.109705 O\n0.108238 0.820565 0.890295 O\n-0.009243 0.439548 0.805144 O\n0.872304 0.041827 0.596247 O\n0.733014 0.330737 0.446336 O\n0.009244 0.939548 0.194855 O\n0.604700 0.676629 0.391585 O\n0.266988 0.830737 0.553663 O\n0.770791 0.669504 0.057817 O\n0.629828 0.956290 0.903885 O\n0.504851 0.559268 0.697019 O\n0.395301 0.176629 0.608415 O\n0.229210 0.169504 0.942182 O\n0.370174 0.456290 0.096115 O\n0.495150 0.059268 0.302980 O\n0.127698 0.541827 0.403753 O\n",
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"formula_full": "Li4 Fe2 P4 H2 O16",
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},
{
"id": "jvasp-40701",
"created_at": "2022-09-04T14:38:05.139484Z",
"updated_at": "2022-09-04T14:38:05.139509Z",
"structure_string": "Li12 Co4 O12\n1.0\n8.563466 -0.000000 0.000000\n-0.000000 8.563466 0.000000\n0.000000 0.000000 3.652422\nLi Co O\n12 4 12\ndirect\n0.365570 0.105257 0.500000 Li\n0.605257 0.134430 0.000000 Li\n0.161424 0.161424 0.000000 Li\n0.661424 0.338576 0.500000 Li\n0.105257 0.365570 0.500000 Li\n0.865570 0.394743 0.000000 Li\n0.134430 0.605257 0.000000 Li\n0.894744 0.634430 0.500000 Li\n0.338576 0.661424 0.500000 Li\n0.838576 0.838576 0.000000 Li\n0.394743 0.865570 0.000000 Li\n0.634430 0.894744 0.500000 Li\n0.118005 0.881996 0.500000 Co\n0.618005 0.618005 0.000000 Co\n0.381996 0.381996 0.000000 Co\n0.881996 0.118005 0.500000 Co\n0.100498 0.100498 0.500000 O\n0.671285 0.112935 0.500000 O\n0.387065 0.171285 0.000000 O\n0.887065 0.328715 0.500000 O\n0.171285 0.387065 0.000000 O\n0.600498 0.399502 0.000000 O\n0.399502 0.600498 0.000000 O\n0.828716 0.612935 0.000000 O\n0.112935 0.671285 0.500000 O\n0.612935 0.828716 0.000000 O\n0.328715 0.887065 0.500000 O\n0.899503 0.899503 0.500000 O\n",
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"volume": 267.8428796607575,
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"formula_full": "Li12 Co4 O12",
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{
"id": "jvasp-117404",
"created_at": "2022-09-04T14:38:26.505068Z",
"updated_at": "2022-09-04T14:38:26.505090Z",
"structure_string": "Li4 Mn6 Te2 O16\n1.0\n5.527278 0.061799 1.648279\n-3.035501 4.999880 0.020186\n-0.329229 -0.260882 11.413485\nLi Mn Te O\n4 6 2 16\ndirect\n0.884722 0.940325 0.165240 Li\n0.902634 0.433908 0.652927 Li\n0.097377 0.566096 0.347061 Li\n0.115276 0.059674 0.834767 Li\n0.000003 0.500000 0.000001 Mn\n-0.000001 0.000000 0.499999 Mn\n0.499999 0.000002 0.500000 Mn\n0.500001 0.500000 0.499999 Mn\n0.499998 0.500000 0.000001 Mn\n0.499998 -0.000003 0.000001 Mn\n0.513993 0.740913 0.750165 Te\n0.486009 0.259090 0.249836 Te\n0.289914 0.606256 0.630778 O\n0.209126 0.364068 0.424855 O\n0.285207 0.864318 0.850468 O\n0.710086 0.393744 0.369222 O\n0.721659 0.857323 0.914373 O\n0.278342 0.142677 0.085629 O\n0.714795 0.135682 0.149533 O\n0.731762 0.361009 0.911884 O\n0.744838 0.601520 0.105204 O\n0.736962 0.083246 0.610547 O\n0.279392 0.136747 0.588832 O\n0.268238 0.638991 0.088119 O\n0.255164 0.398482 0.894798 O\n0.720608 0.863254 0.411165 O\n0.790874 0.635936 0.575143 O\n0.263037 0.916753 0.389450 O\n",
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"formula_full": "Li4 Mn6 Te2 O16",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.9021955350574715,
"spacegroup": 2
},
{
"id": "jvasp-12805",
"created_at": "2022-09-04T14:38:14.307683Z",
"updated_at": "2022-09-04T14:38:14.307721Z",
"structure_string": "Li12 B4 O12\n1.0\n3.236434 -0.005135 0.000000\n-1.592621 8.183737 0.000000\n0.000000 0.000000 9.171824\nLi B O\n12 4 12\ndirect\n0.506536 0.982890 0.768524 Li\n0.493464 0.517112 0.268525 Li\n0.493464 0.017111 0.231475 Li\n0.506536 0.482889 0.731475 Li\n0.723698 0.888174 0.523639 Li\n0.276301 0.611827 0.023639 Li\n0.276301 0.111827 0.476360 Li\n0.723698 0.388174 0.976360 Li\n0.091578 0.631987 0.572425 Li\n0.908422 0.868014 0.072425 Li\n0.908422 0.368015 0.427574 Li\n0.091578 0.131987 0.927574 Li\n0.801116 0.245101 0.686800 B\n0.198884 0.254900 0.186800 B\n0.198884 0.754900 0.313200 B\n0.801116 0.745101 0.813200 B\n0.969827 0.900776 0.862392 O\n0.030173 0.599225 0.362393 O\n0.030172 0.099225 0.137607 O\n0.969827 0.400776 0.637607 O\n0.772464 0.611062 0.905556 O\n0.227536 0.888939 0.405556 O\n0.227536 0.388939 0.094444 O\n0.772464 0.111062 0.594443 O\n0.636198 0.720606 0.672170 O\n0.363802 0.779395 0.172170 O\n0.363802 0.279395 0.327830 O\n0.636198 0.220606 0.827829 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.1779995675437354,
"density_atomic": 0.11529700275579642,
"volume": 242.85106577579558,
"volume_molar": 5.223154649349498,
"formula_full": "Li12 B4 O12",
"formula_reduced": "Li3BO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.8977304404761908,
"spacegroup": 14
},
{
"id": "jvasp-21255",
"created_at": "2022-09-04T14:38:08.067411Z",
"updated_at": "2022-09-04T14:38:08.067435Z",
"structure_string": "Ca4 Ga8 O16\n1.0\n3.021634 -0.000000 0.000000\n0.000000 9.193529 0.000000\n0.000000 0.000000 10.658604\nCa Ga O\n4 8 16\ndirect\n0.749999 0.757419 0.654541 Ca\n0.250000 0.242581 0.345459 Ca\n0.749999 0.257419 0.845459 Ca\n0.250000 0.742581 0.154541 Ca\n0.250000 0.082382 0.604362 Ga\n0.749999 0.917618 0.395638 Ga\n0.749999 0.417618 0.104362 Ga\n0.250000 0.582382 0.895638 Ga\n0.250000 0.564869 0.388360 Ga\n0.749999 0.935131 0.888359 Ga\n0.250000 0.064869 0.111640 Ga\n0.749999 0.435131 0.611640 Ga\n0.250000 0.381870 0.977191 O\n0.250000 0.795633 0.837657 O\n0.749999 0.204367 0.162343 O\n0.749999 0.118130 0.477191 O\n0.250000 0.881870 0.522808 O\n0.749999 0.618130 0.022808 O\n0.749999 0.527037 0.783417 O\n0.749999 0.917290 0.072173 O\n0.749999 0.027037 0.716582 O\n0.250000 0.972963 0.283417 O\n0.749999 0.417290 0.427827 O\n0.250000 0.582710 0.572172 O\n0.749999 0.704367 0.337657 O\n0.250000 0.082710 0.927827 O\n0.250000 0.472963 0.216583 O\n0.250000 0.295633 0.662343 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Ga",
"O"
],
"chemical_system": "Ca-Ga-O",
"density": 5.4628860442936995,
"density_atomic": 0.09456568989429123,
"volume": 296.0904745822651,
"volume_molar": 6.368208984391438,
"formula_full": "Ca4 Ga8 O16",
"formula_reduced": "Ca(GaO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0123041528571428,
"spacegroup": 62
}
]
}