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{
"id": "jvasp-116824",
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"updated_at": "2022-09-04T14:38:45.914685Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.172449 -0.000290 -0.002530\n-0.000380 8.960217 0.006643\n-0.002614 0.000660 9.565736\nLi Mn P O\n4 4 4 16\ndirect\n0.499898 0.499943 0.239346 Li\n0.999883 -0.000057 0.239410 Li\n-0.000112 0.999895 0.739397 Li\n0.499878 0.499897 0.739346 Li\n0.499817 0.833366 0.122621 Mn\n0.499873 0.166679 0.622620 Mn\n0.999869 0.333363 0.122628 Mn\n-0.000170 0.666679 0.622626 Mn\n0.000050 0.666647 0.259223 P\n0.500117 0.166650 0.259219 P\n0.500018 0.833338 0.759222 P\n0.000083 0.333340 0.759227 P\n0.148674 0.527781 0.203165 O\n0.648676 0.027776 0.203127 O\n0.782614 0.838242 0.702999 O\n0.282603 0.338254 0.702898 O\n0.717007 0.661746 0.203454 O\n0.217003 0.161754 0.203557 O\n0.350962 0.972185 0.703097 O\n0.500785 0.833601 0.918475 O\n0.365760 0.689415 0.703611 O\n0.865753 0.189413 0.703679 O\n0.000784 0.666558 0.418478 O\n0.501105 0.166578 0.418473 O\n0.633802 0.310555 0.203020 O\n0.001107 0.333606 0.918480 O\n0.850964 0.472182 0.703148 O\n0.133806 0.810560 0.203093 O\n",
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{
"id": "jvasp-116894",
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"structure_string": "Li4 Nb3 Co3 Sn2 O16\n1.0\n5.858245 -0.060429 0.030493\n2.838717 5.124877 0.030493\n-0.029987 -0.017462 10.043654\nLi Nb Co Sn O\n4 3 3 2 16\ndirect\n0.337037 0.337038 0.093874 Li\n0.987732 0.987733 0.006308 Li\n0.978635 0.978636 0.512573 Li\n0.668940 0.668941 0.614684 Li\n0.178977 0.178978 0.785637 Nb\n0.839991 0.354283 0.286943 Nb\n0.354283 0.839992 0.286943 Nb\n0.166997 0.655162 0.785195 Co\n0.810074 0.810075 0.283713 Co\n0.655160 0.166997 0.785195 Co\n0.351500 0.351501 0.514940 Sn\n0.667385 0.667386 0.997201 Sn\n0.839677 0.839679 0.888791 O\n0.839226 0.313189 0.896091 O\n0.659413 0.659414 0.419642 O\n0.507772 0.973891 0.146014 O\n0.973890 0.507773 0.146014 O\n0.172669 0.172670 0.406448 O\n0.032659 0.487430 0.658176 O\n0.484834 0.484835 0.676629 O\n0.166957 0.680617 0.400228 O\n-0.000899 -0.000899 0.190690 O\n-0.004793 -0.004793 0.693634 O\n0.338713 0.338714 0.901364 O\n0.515288 0.515288 0.160750 O\n0.680616 0.166958 0.400228 O\n0.487428 0.032660 0.658176 O\n0.313188 0.839228 0.896091 O\n",
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{
"id": "jvasp-116569",
"created_at": "2022-09-04T14:38:32.369133Z",
"updated_at": "2022-09-04T14:38:32.369156Z",
"structure_string": "Sr4 Er8 S16\n1.0\n3.950269 -0.000000 0.000000\n0.000000 11.944143 0.000000\n-0.000000 -0.000000 14.226682\nSr Er S\n4 8 16\ndirect\n0.250000 0.758300 0.337184 Sr\n0.250000 0.258300 0.162816 Sr\n0.750000 0.241700 0.662816 Sr\n0.750000 0.741700 0.837184 Sr\n0.750000 0.081258 0.399826 Er\n0.750000 0.581258 0.100174 Er\n0.250000 0.418742 0.899826 Er\n0.250000 0.918742 0.600174 Er\n0.750000 0.566417 0.610014 Er\n0.250000 0.933582 0.110014 Er\n0.250000 0.433582 0.389986 Er\n0.750000 0.066417 0.889986 Er\n0.250000 0.023745 0.283937 S\n0.250000 0.913082 0.921948 S\n0.250000 0.413082 0.578052 S\n0.750000 0.476255 0.783937 S\n0.750000 0.976254 0.716062 S\n0.250000 0.523745 0.216063 S\n0.750000 0.370518 0.027386 S\n0.250000 0.706859 0.672199 S\n0.250000 0.629482 0.972614 S\n0.250000 0.129482 0.527386 S\n0.750000 0.293141 0.327801 S\n0.750000 0.793141 0.172199 S\n0.750000 0.586918 0.421948 S\n0.250000 0.206859 0.827801 S\n0.750000 0.870518 0.472614 S\n0.750000 0.086918 0.078052 S\n",
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{
"id": "jvasp-112503",
"created_at": "2022-09-04T14:38:41.381347Z",
"updated_at": "2022-09-04T14:38:41.381368Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.959000 -0.004377 0.086217\n1.432840 6.194973 0.619449\n0.023258 0.013211 13.559733\nLi Mn O\n8 6 14\ndirect\n0.678818 0.660649 0.429619 Li\n0.565595 0.214764 0.140671 Li\n0.434407 0.785235 0.859329 Li\n0.067385 0.935396 0.296538 Li\n0.000000 0.500000 0.000000 Li\n0.932617 0.064602 0.703462 Li\n0.321184 0.339350 0.570382 Li\n0.000000 -0.000000 0.500000 Li\n0.800528 0.576128 0.220779 Mn\n0.199473 0.423871 0.779221 Mn\n0.733127 0.143412 0.926897 Mn\n0.382465 0.278572 0.365638 Mn\n0.617536 0.721427 0.634362 Mn\n0.266874 0.856587 0.073104 Mn\n0.575403 0.451243 0.889708 O\n0.657490 0.882717 0.178479 O\n0.094047 0.728960 0.735662 O\n0.108557 0.165956 0.037581 O\n0.209035 0.598970 0.322555 O\n0.790967 0.401029 0.677445 O\n0.342511 0.117282 0.821521 O\n0.522633 0.990385 0.390178 O\n0.891444 0.834043 0.962420 O\n0.905954 0.271039 0.264338 O\n0.153827 0.678713 0.547074 O\n0.477368 0.009613 0.609822 O\n0.424598 0.548756 0.110292 O\n0.846174 0.321286 0.452927 O\n",
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{
"id": "jvasp-27011",
"created_at": "2022-09-04T14:38:35.416984Z",
"updated_at": "2022-09-04T14:38:35.417010Z",
"structure_string": "Ta12 Al8 Co4 C4\n1.0\n7.109739 0.000000 4.104810\n2.369913 6.703126 4.104810\n0.000000 0.000000 8.209619\nTa Al Co C\n12 8 4 4\ndirect\n0.313787 0.936213 0.936213 Ta\n0.063788 0.063788 0.686213 Ta\n0.686212 0.686213 0.063788 Ta\n0.063787 0.686213 0.686213 Ta\n0.063787 0.686213 0.063788 Ta\n0.686212 0.063788 0.686212 Ta\n0.936212 0.313788 0.936213 Ta\n0.936212 0.936213 0.313788 Ta\n0.313787 0.313788 0.936213 Ta\n0.313787 0.936213 0.313788 Ta\n0.686212 0.063788 0.063788 Ta\n0.936212 0.313788 0.313788 Ta\n0.706933 0.706934 0.706934 Al\n0.293066 0.293067 0.620801 Al\n0.293066 0.620802 0.293067 Al\n0.620801 0.293067 0.293067 Al\n0.706933 0.706934 0.379199 Al\n0.379198 0.706934 0.706934 Al\n0.293066 0.293067 0.293067 Al\n0.706933 0.379199 0.706933 Al\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n0.500000 -0.000000 -0.000000 C\n0.000000 0.000000 0.000000 C\n-0.000000 -0.000000 0.500000 C\n-0.000000 0.500000 0.000000 C\n",
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{
"id": "jvasp-112553",
"created_at": "2022-09-04T14:38:41.346546Z",
"updated_at": "2022-09-04T14:38:41.346562Z",
"structure_string": "Ba4 Ho8 S16\n1.0\n4.024385 -0.000000 0.000000\n0.000000 12.242950 0.000000\n-0.000000 -0.000000 14.478717\nBa Ho S\n4 8 16\ndirect\n0.250000 0.757826 0.337702 Ba\n0.250000 0.257826 0.162298 Ba\n0.750001 0.242174 0.662298 Ba\n0.750001 0.742174 0.837702 Ba\n0.750001 0.078560 0.398545 Ho\n0.750001 0.578560 0.101455 Ho\n0.250000 0.421440 0.898545 Ho\n0.250000 0.921440 0.601455 Ho\n0.750001 0.567256 0.608256 Ho\n0.250000 0.932744 0.108256 Ho\n0.250000 0.432744 0.391744 Ho\n0.750001 0.067256 0.891744 Ho\n0.250000 0.022396 0.282854 S\n0.250000 0.918502 0.922931 S\n0.250000 0.418502 0.577070 S\n0.750001 0.477604 0.782854 S\n0.750001 0.977604 0.717147 S\n0.250000 0.522396 0.217146 S\n0.750001 0.375657 0.023142 S\n0.250000 0.707454 0.661923 S\n0.250000 0.624343 0.976858 S\n0.250000 0.124343 0.523142 S\n0.750001 0.292546 0.338077 S\n0.750001 0.792546 0.161923 S\n0.750001 0.581498 0.422930 S\n0.250000 0.207454 0.838077 S\n0.750001 0.875657 0.476858 S\n0.750001 0.081498 0.077070 S\n",
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{
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"created_at": "2022-09-04T14:38:36.413234Z",
"updated_at": "2022-09-04T14:38:36.413259Z",
"structure_string": "Rb8 Se20\n1.0\n6.804190 0.000000 0.000000\n0.000000 7.170978 0.000000\n0.000000 0.000000 18.156440\nRb Se\n8 20\ndirect\n0.587414 0.241909 0.160488 Rb\n0.615187 0.414584 0.509450 Rb\n0.912586 0.758091 0.660488 Rb\n0.884813 0.585416 0.009450 Rb\n0.115187 0.085416 0.490550 Rb\n0.384813 0.914585 0.990550 Rb\n0.412586 0.741909 0.339512 Rb\n0.087414 0.258091 0.839512 Rb\n0.079964 0.756426 0.836775 Se\n0.752818 0.135675 0.348050 Se\n0.923430 0.639093 0.374690 Se\n0.420036 0.243575 0.336775 Se\n0.468333 0.128732 0.704801 Se\n0.747182 0.864326 0.848050 Se\n0.601118 0.920237 0.515395 Se\n0.920036 0.256426 0.663225 Se\n0.101118 0.579764 0.484605 Se\n0.076570 0.139093 0.125310 Se\n0.531667 0.628732 0.795199 Se\n0.579964 0.743575 0.163225 Se\n0.247182 0.635675 0.151950 Se\n0.252818 0.364326 0.651950 Se\n0.968333 0.371269 0.295199 Se\n0.031667 0.871269 0.204801 Se\n0.423430 0.860907 0.625310 Se\n0.898882 0.079764 0.015395 Se\n0.576570 0.360907 0.874690 Se\n0.398882 0.420236 0.984605 Se\n",
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{
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"created_at": "2022-09-04T14:38:46.218958Z",
"updated_at": "2022-09-04T14:38:46.218989Z",
"structure_string": "K4 Sr4 V4 O16\n1.0\n5.850017 -0.000000 0.000000\n0.000000 7.462465 0.000000\n-0.000000 -0.000000 9.967952\nK Sr V O\n4 4 4 16\ndirect\n0.484735 0.093534 0.577954 K\n0.515265 0.593534 0.922045 K\n0.015265 0.906465 0.077955 K\n0.984736 0.406465 0.422045 K\n0.978445 0.248897 0.801900 Sr\n0.478445 0.251103 0.198100 Sr\n0.521556 0.751103 0.301900 Sr\n0.021556 0.748896 0.698100 Sr\n0.514874 0.024572 0.915747 V\n0.985127 0.975428 0.415747 V\n0.014874 0.475428 0.084253 V\n0.485127 0.524572 0.584253 V\n0.431363 0.749365 0.563396 O\n0.239358 0.016977 0.330823 O\n0.492821 0.427698 0.425919 O\n0.007179 0.572302 0.925918 O\n0.756280 0.058628 0.325636 O\n0.992821 0.072302 0.574081 O\n0.260643 0.983022 0.830822 O\n0.243721 0.558628 0.174364 O\n0.568637 0.249365 0.936604 O\n0.743721 0.941371 0.825636 O\n0.068637 0.250635 0.063396 O\n0.256279 0.441371 0.674364 O\n0.739358 0.483022 0.669177 O\n0.507180 0.927697 0.074081 O\n0.760643 0.516977 0.169177 O\n0.931364 0.750634 0.436604 O\n",
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"structure_string": "Mg4 Mo4 F20\n1.0\n0.000000 5.059353 0.029718\n10.200054 0.000000 0.000000\n0.000000 -2.403694 -7.226537\nMg Mo F\n4 4 20\ndirect\n0.526197 0.008358 0.219892 Mg\n0.473803 0.508358 0.280108 Mg\n0.473803 0.991642 0.780108 Mg\n0.526198 0.491642 0.719892 Mg\n0.105745 0.759034 0.369514 Mo\n0.894255 0.259034 0.130486 Mo\n0.894256 0.240965 0.630486 Mo\n0.105745 0.740965 0.869514 Mo\n0.128172 0.085938 0.748415 F\n0.237520 0.140402 0.174058 F\n0.762480 0.640402 0.325942 F\n0.850421 0.164512 0.366677 F\n0.237521 0.359597 0.674058 F\n0.149578 0.664511 0.133323 F\n0.871828 0.585937 0.751585 F\n0.762480 0.859597 0.825942 F\n0.871828 0.914062 0.251585 F\n0.645451 0.101417 0.007621 F\n0.354549 0.898583 0.992379 F\n0.645452 0.398583 0.507621 F\n0.850422 0.335488 0.866677 F\n0.354548 0.601416 0.492379 F\n0.432437 0.614864 0.889403 F\n0.567564 0.114864 0.610597 F\n0.567564 0.385136 0.110597 F\n0.432436 0.885135 0.389403 F\n0.128172 0.414062 0.248415 F\n0.149579 0.835488 0.633323 F\n",
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{
"id": "jvasp-117093",
"created_at": "2022-09-04T14:38:46.578596Z",
"updated_at": "2022-09-04T14:38:46.578623Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.277124 0.000000 0.000000\n-0.000000 7.809347 2.140980\n-0.000000 0.124328 8.251017\nLi Co Si O\n4 4 4 16\ndirect\n0.841030 0.030438 0.076978 Li\n0.332485 0.496263 0.282960 Li\n0.158969 0.030439 0.576978 Li\n0.667514 0.496263 0.782960 Li\n0.332578 0.134137 0.200962 Co\n0.832795 0.626081 0.393292 Co\n0.667421 0.134137 0.700962 Co\n0.167204 0.626081 0.893292 Co\n0.169495 0.261870 0.821969 Si\n0.337138 0.752028 0.513965 Si\n0.830504 0.261870 0.321969 Si\n0.662862 0.752028 0.013964 Si\n0.312736 0.434249 0.843595 O\n0.214447 0.786372 0.685332 O\n0.871385 0.302028 0.764041 O\n0.320802 0.188331 0.681783 O\n0.624968 0.673394 0.556323 O\n0.316363 0.947419 0.387521 O\n0.177204 0.614814 0.438443 O\n0.375031 0.673394 0.056323 O\n0.687264 0.434249 0.343594 O\n0.785552 0.786372 0.185332 O\n0.128614 0.302028 0.264041 O\n0.679197 0.188331 0.181782 O\n0.822795 0.614814 0.938443 O\n0.175263 0.113783 0.006637 O\n0.824736 0.113783 0.506637 O\n0.683637 0.947419 0.887521 O\n",
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"volume_molar": 7.283071426269721,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4395762142857143,
"spacegroup": 7
},
{
"id": "jvasp-57615",
"created_at": "2022-09-04T14:38:35.823297Z",
"updated_at": "2022-09-04T14:38:35.823362Z",
"structure_string": "Pr6 Si4 S16 Br2\n1.0\n7.777897 0.000000 0.000000\n-3.888949 7.814623 -1.051381\n0.000000 -0.031972 10.984527\nPr Si S Br\n6 4 16 2\ndirect\n0.925420 0.610144 0.316590 Pr\n0.315276 0.389855 0.183410 Pr\n0.612510 0.000000 0.250000 Pr\n0.684724 0.610145 0.816590 Pr\n0.074580 0.389856 0.683411 Pr\n0.387490 0.000000 0.750000 Pr\n0.306059 0.680701 0.971729 Si\n0.693940 0.319299 0.028271 Si\n0.625358 0.319299 0.528272 Si\n0.374642 0.680701 0.471729 Si\n0.408065 0.131225 0.044589 S\n0.287346 0.431784 0.915365 S\n0.855562 0.568216 0.584635 S\n0.448054 0.704377 0.661755 S\n0.894275 0.291304 0.143619 S\n0.712654 0.568216 0.084635 S\n0.551946 0.295623 0.338245 S\n0.105725 0.708696 0.856381 S\n0.256322 0.704377 0.161755 S\n0.743678 0.295623 0.838245 S\n0.723159 0.131225 0.544590 S\n0.602971 0.708696 0.356381 S\n0.397029 0.291304 0.643619 S\n0.144438 0.431784 0.415365 S\n0.591935 0.868775 0.955411 S\n0.276841 0.868775 0.455411 S\n0.008944 0.000000 0.250000 Br\n0.991057 0.000000 0.750000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pr",
"Si",
"S",
"Br"
],
"chemical_system": "Br-Pr-S-Si",
"density": 4.057183210215192,
"density_atomic": 0.041954307206477276,
"volume": 667.3927390148183,
"volume_molar": 14.354046487675642,
"formula_full": "Pr6 Si4 S16 Br2",
"formula_reduced": "Pr3Si2S8Br",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.216390775357143,
"spacegroup": 15
},
{
"id": "jvasp-116574",
"created_at": "2022-09-04T14:38:42.218952Z",
"updated_at": "2022-09-04T14:38:42.218983Z",
"structure_string": "V6 As4 O18\n1.0\n9.094988 0.000000 0.000000\n0.000000 9.094988 0.000000\n0.000000 0.000000 4.223124\nV As O\n6 4 18\ndirect\n0.884941 0.615060 0.372964 V\n0.115060 0.384941 0.372964 V\n0.384941 0.884941 0.372964 V\n0.615060 0.115060 0.372964 V\n0.500000 0.500000 0.432884 V\n0.000000 0.000000 0.432884 V\n0.799072 0.299071 0.746281 As\n0.200929 0.700929 0.746281 As\n0.700929 0.799072 0.746281 As\n0.299071 0.200929 0.746281 As\n0.404759 0.095241 0.453122 O\n0.120575 0.379425 -0.018704 O\n0.879425 0.620575 -0.018704 O\n0.000000 0.000000 0.045151 O\n0.500000 0.500000 0.045151 O\n0.904760 0.404759 0.453122 O\n0.095241 0.595241 0.453122 O\n0.595241 0.904760 0.453122 O\n0.821729 0.124126 0.521660 O\n0.124126 0.178271 0.521660 O\n0.624127 0.321729 0.521660 O\n0.375874 0.678272 0.521660 O\n0.379425 0.879425 -0.018704 O\n0.178271 0.875874 0.521660 O\n0.321729 0.375874 0.521660 O\n0.678272 0.624127 0.521660 O\n0.875874 0.821729 0.521660 O\n0.620575 0.120575 -0.018704 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"V",
"As",
"O"
],
"chemical_system": "As-O-V",
"density": 4.246394090811548,
"density_atomic": 0.08015302864063362,
"volume": 349.3317779112015,
"volume_molar": 7.513304066151123,
"formula_full": "V6 As4 O18",
"formula_reduced": "V3As2O9",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 3.3320398285714288,
"spacegroup": 100
}
]
}