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{
"id": "jvasp-12853",
"created_at": "2022-09-04T14:38:07.578166Z",
"updated_at": "2022-09-04T14:38:07.578191Z",
"structure_string": "Rb4 Ga12 S20\n1.0\n7.185208 0.027608 0.000000\n-2.152187 9.884328 0.000000\n0.000000 0.000000 12.743839\nRb Ga S\n4 12 20\ndirect\n0.161608 0.408120 0.608301 Rb\n0.838392 0.091880 0.108301 Rb\n0.838392 0.591880 0.391699 Rb\n0.161608 0.908120 0.891699 Rb\n0.714633 0.376228 0.833218 Ga\n0.285367 0.623773 0.166783 Ga\n0.557575 0.701559 0.899228 Ga\n0.796765 0.600364 0.084046 Ga\n0.557576 0.201559 0.600772 Ga\n0.714633 0.876228 0.666783 Ga\n0.442425 0.298442 0.100772 Ga\n0.442424 0.798442 0.399228 Ga\n0.796765 0.100364 0.415954 Ga\n0.203235 0.899636 0.584046 Ga\n0.203235 0.399636 0.915954 Ga\n0.285367 0.123773 0.333218 Ga\n0.058066 0.247248 0.358678 S\n0.345163 0.585353 0.338939 S\n0.654837 0.914647 0.838939 S\n0.058066 0.747248 0.141322 S\n0.941934 0.252752 0.858678 S\n0.435988 0.262728 0.916854 S\n0.564012 0.737272 0.083146 S\n0.719453 0.403817 0.170771 S\n0.941934 0.752752 0.641322 S\n0.185779 0.406677 0.099980 S\n0.814221 0.093323 0.599980 S\n0.435988 0.762728 0.583146 S\n0.654837 0.414647 0.661061 S\n0.719453 0.903818 0.329229 S\n0.185779 0.906677 0.400020 S\n0.280547 0.096183 0.670771 S\n0.564012 0.237272 0.416854 S\n0.280547 0.596183 0.829229 S\n0.814221 0.593323 0.900020 S\n0.345163 0.085353 0.161061 S\n",
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{
"id": "jvasp-55269",
"created_at": "2022-09-04T14:38:18.860462Z",
"updated_at": "2022-09-04T14:38:18.860490Z",
"structure_string": "K12 As4 Se12\n1.0\n9.674337 -0.000000 -0.000000\n-0.000000 9.674337 0.000000\n-0.000000 -0.000000 9.674337\nK As Se\n12 4 12\ndirect\n0.819806 0.180195 0.680195 K\n0.680195 0.819806 0.180195 K\n0.180195 0.680195 0.819806 K\n0.319806 0.319806 0.319806 K\n0.186439 0.313560 0.686441 K\n0.313561 0.686441 0.186440 K\n0.686441 0.186440 0.313560 K\n0.813560 0.813560 0.813560 K\n0.425058 0.074942 0.925058 K\n0.074942 0.925058 0.425058 K\n0.925058 0.425058 0.074942 K\n0.574942 0.574942 0.574942 K\n0.525444 0.474556 0.974556 As\n0.974556 0.525444 0.474556 As\n0.474556 0.974556 0.525444 As\n0.025444 0.025444 0.025444 As\n0.285831 0.396025 0.996559 Se\n0.785831 0.103975 0.003441 Se\n0.714170 0.896025 0.503441 Se\n0.103975 0.003441 0.785831 Se\n0.503441 0.714170 0.896025 Se\n0.003441 0.785831 0.103975 Se\n0.396025 0.996559 0.285831 Se\n0.996559 0.285831 0.396025 Se\n0.896025 0.503441 0.714170 Se\n0.603975 0.496559 0.214169 Se\n0.496559 0.214169 0.603975 Se\n0.214169 0.603975 0.496559 Se\n",
"nsites": 28,
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"elements": [
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"volume": 905.4482530450737,
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"formula_full": "K12 As4 Se12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 198
},
{
"id": "jvasp-33876",
"created_at": "2022-09-04T14:38:39.559070Z",
"updated_at": "2022-09-04T14:38:39.559087Z",
"structure_string": "Hf3 Tl12 Te12\n1.0\n7.359948 4.249268 4.823033\n-7.359946 4.249268 4.823033\n-0.000001 -8.498535 4.823033\nHf Tl Te\n3 12 12\ndirect\n0.246360 0.246360 0.246360 Hf\n0.753640 0.753640 0.753639 Hf\n0.500001 0.500001 0.500000 Hf\n0.471276 0.129663 0.639593 Tl\n0.639594 0.471275 0.129662 Tl\n0.528724 0.870337 0.360406 Tl\n0.870338 0.360405 0.528723 Tl\n0.360405 0.528725 0.870336 Tl\n0.129662 0.639595 0.471275 Tl\n0.990558 0.669729 0.123974 Tl\n0.669729 0.123974 0.990558 Tl\n0.876026 0.009441 0.330270 Tl\n0.009441 0.330271 0.876025 Tl\n0.330271 0.876026 0.009441 Tl\n0.123974 0.990559 0.669728 Tl\n0.449908 0.760815 0.657196 Te\n0.239185 0.342803 0.550091 Te\n0.342804 0.550092 0.239184 Te\n0.550092 0.239185 0.342802 Te\n0.804826 0.033982 0.700569 Te\n0.195174 0.966017 0.299429 Te\n0.700570 0.804826 0.033982 Te\n0.966017 0.299431 0.195174 Te\n0.299430 0.195175 0.966017 Te\n0.657196 0.449908 0.760814 Te\n0.033982 0.700569 0.804825 Te\n0.760815 0.657197 0.449908 Te\n",
"nsites": 27,
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"elements": [
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"Te"
],
"chemical_system": "Hf-Te-Tl",
"density": 8.291957896198275,
"density_atomic": 0.02983345176822852,
"volume": 905.0243401185633,
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"formula_full": "Hf3 Tl12 Te12",
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"formula_anonymous": "AB4C4",
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},
{
"id": "jvasp-98002",
"created_at": "2022-09-04T14:36:03.672632Z",
"updated_at": "2022-09-04T14:36:03.672658Z",
"structure_string": "K2 Mn12 P14 O48\n1.0\n5.380311 0.005261 0.000000\n-1.948399 6.283785 0.000000\n0.000000 0.000000 26.737467\nK Mn P O\n2 12 14 48\ndirect\n0.780765 0.376445 0.750000 K\n0.219235 0.623555 0.250000 K\n0.622870 0.278037 0.316655 Mn\n0.687627 0.684858 0.044670 Mn\n0.312373 0.315143 0.544670 Mn\n0.312373 0.315143 0.955331 Mn\n0.687627 0.684858 0.455331 Mn\n0.377130 0.721964 0.816655 Mn\n0.708679 0.086189 0.598061 Mn\n0.708679 0.086189 0.901939 Mn\n0.291321 0.913812 0.401939 Mn\n0.622870 0.278037 0.183345 Mn\n0.377130 0.721964 0.683346 Mn\n0.291321 0.913812 0.098061 Mn\n0.752067 0.806059 0.167840 P\n0.247933 0.193942 0.667840 P\n0.247933 0.193942 0.832160 P\n0.752067 0.806059 0.332160 P\n0.044816 0.092470 0.250000 P\n0.789977 0.204589 0.024437 P\n0.955184 0.907531 0.750000 P\n0.210022 0.795411 0.975563 P\n0.789977 0.204589 0.475563 P\n0.185769 0.383507 0.110068 P\n0.814231 0.616493 0.610068 P\n0.814231 0.616493 0.889932 P\n0.185769 0.383507 0.389932 P\n0.210022 0.795411 0.524437 P\n0.361272 0.606107 0.095925 O\n0.046280 0.292343 0.441928 O\n0.953720 0.707657 0.941928 O\n0.953720 0.707657 0.558072 O\n0.638728 0.393894 0.595926 O\n0.627562 0.995074 0.451958 O\n0.372438 0.004927 0.548042 O\n0.330108 0.217789 0.250000 O\n0.046280 0.292343 0.058072 O\n0.372438 0.004927 0.951958 O\n0.891503 0.794523 0.118562 O\n0.349423 0.232582 0.122524 O\n0.003082 0.937188 0.296865 O\n-0.003082 0.062812 0.796865 O\n-0.003082 0.062812 0.703136 O\n0.003082 0.937188 0.203136 O\n0.635873 0.596341 0.305440 O\n0.364127 0.403660 0.805440 O\n0.364127 0.403660 0.694560 O\n0.635873 0.596341 0.194560 O\n0.565143 0.943169 0.333760 O\n0.434857 0.056832 0.833760 O\n0.434857 0.056832 0.666241 O\n0.565143 0.943169 0.166241 O\n0.891503 0.794523 0.381438 O\n0.108497 0.205477 0.881438 O\n0.108497 0.205477 0.618562 O\n0.151536 0.782674 0.750000 O\n0.361272 0.606107 0.404075 O\n0.848464 0.217327 0.250000 O\n0.669892 0.782212 0.750000 O\n0.650576 0.767419 0.622524 O\n0.650576 0.767419 0.877477 O\n0.349423 0.232582 0.377476 O\n0.989719 0.386079 0.150150 O\n0.010281 0.613921 0.650150 O\n0.010281 0.613921 0.849850 O\n0.989719 0.386079 0.349850 O\n0.640373 0.369786 0.478157 O\n0.359627 0.630214 0.978157 O\n0.359627 0.630214 0.521843 O\n0.640373 0.369786 0.021843 O\n0.910816 0.173879 0.526083 O\n0.089184 0.826122 0.026083 O\n0.089184 0.826122 0.473917 O\n0.910816 0.173879 0.973918 O\n0.627562 0.995074 0.048042 O\n0.638728 0.393894 0.904075 O\n",
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"density_atomic": 0.08404908286984228,
"volume": 904.2335431273292,
"volume_molar": 7.16502852187672,
"formula_full": "K2 Mn12 P14 O48",
"formula_reduced": "KMn6P7O24",
"formula_anonymous": "AB6C7D24",
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"spacegroup": 11
},
{
"id": "jvasp-29982",
"created_at": "2022-09-04T14:38:05.377025Z",
"updated_at": "2022-09-04T14:38:05.377042Z",
"structure_string": "Re12 Se12 Cl12\n1.0\n9.031575 0.044655 -0.000000\n-1.806067 8.849263 -0.000000\n-0.000000 -0.000000 11.299794\nRe Se Cl\n12 12 12\ndirect\n0.130284 0.869715 0.000000 Re\n0.863124 0.136875 0.000000 Re\n0.929777 0.936056 0.150474 Re\n0.848797 0.855849 0.930694 Re\n0.651202 0.644149 0.430694 Re\n0.570222 0.563943 0.650474 Re\n0.636875 0.363124 0.500000 Re\n0.355850 0.348797 0.569305 Re\n0.369715 0.630284 0.500000 Re\n0.144150 0.151202 0.069305 Re\n0.063943 0.070222 0.849526 Re\n0.436056 0.429777 0.349526 Re\n0.551001 0.294258 0.711906 Se\n0.948998 0.205741 0.211906 Se\n0.794258 0.051001 0.788093 Se\n0.839931 0.576646 0.579825 Se\n0.705741 0.448998 0.288093 Se\n0.660067 0.923353 0.079825 Se\n0.423353 0.160068 0.420174 Se\n0.453578 0.703664 0.288341 Se\n0.296335 0.546421 0.711659 Se\n0.076646 0.339932 0.920174 Se\n0.203664 0.953578 0.211659 Se\n0.046421 0.796335 0.788341 Se\n0.856088 0.846678 0.355434 Cl\n0.692221 0.307778 0.000000 Cl\n0.643911 0.653321 0.855434 Cl\n0.573906 0.830206 0.576815 Cl\n0.330206 0.073906 0.923184 Cl\n0.299092 0.700907 0.000000 Cl\n0.807778 0.192221 0.500000 Cl\n0.153321 0.143911 0.644565 Cl\n0.169793 0.426093 0.423185 Cl\n0.200907 0.799092 0.500000 Cl\n0.346678 0.356088 0.144566 Cl\n0.926092 0.669793 0.076815 Cl\n",
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"elements": [
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{
"id": "jvasp-80766",
"created_at": "2022-09-04T14:37:06.213669Z",
"updated_at": "2022-09-04T14:37:06.213697Z",
"structure_string": "Li2 Tl1 In1\n1.0\n-10.052838 0.004542 -5.796563\n-9.548998 -0.128890 4.923559\n-6.475425 8.564518 -0.400003\nLi Tl In\n2 1 1\ndirect\n0.751313 0.000036 0.000035 Li\n0.248686 0.999965 0.999965 Li\n0.500000 0.000000 -0.000000 Tl\n-0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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{
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"created_at": "2022-09-04T14:37:39.111111Z",
"updated_at": "2022-09-04T14:37:39.111130Z",
"structure_string": "Te16 I8\n1.0\n4.177832 0.000000 0.000000\n0.000000 13.963518 0.000000\n0.000000 0.000000 15.461642\nTe I\n16 8\ndirect\n0.250000 0.232458 0.927224 Te\n0.250000 0.298720 0.185079 Te\n0.750000 0.701280 0.814921 Te\n0.750000 0.798720 0.314921 Te\n0.250000 0.201280 0.685079 Te\n0.250000 0.562723 0.781677 Te\n0.250000 0.937277 0.281677 Te\n0.750000 0.062723 0.718323 Te\n0.750000 0.437277 0.218323 Te\n0.250000 0.587533 0.585869 Te\n0.250000 0.912467 0.085869 Te\n0.750000 0.087533 0.914131 Te\n0.250000 0.267542 0.427224 Te\n0.750000 0.732458 0.572776 Te\n0.750000 0.767542 0.072776 Te\n0.750000 0.412467 0.414131 Te\n0.250000 0.873625 0.839043 I\n0.750000 0.397640 0.945327 I\n0.250000 0.602361 0.054673 I\n0.250000 0.897640 0.554673 I\n0.750000 0.102361 0.445327 I\n0.750000 0.373625 0.660957 I\n0.250000 0.626375 0.339043 I\n0.750000 0.126375 0.160957 I\n",
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{
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"created_at": "2022-09-04T14:38:36.838031Z",
"updated_at": "2022-09-04T14:38:36.838053Z",
"structure_string": "Tl16 Sn4 S12\n1.0\n8.125856 0.000000 0.000000\n0.000000 8.125856 0.000000\n0.000000 0.000000 13.656656\nTl Sn S\n16 4 12\ndirect\n0.145966 0.155633 0.602367 Tl\n0.854034 0.155633 0.102367 Tl\n0.145966 0.844367 0.102367 Tl\n0.155633 0.854034 0.397633 Tl\n0.844367 0.145966 0.397633 Tl\n0.344367 0.354034 0.102367 Tl\n0.645966 0.655634 0.397633 Tl\n0.354034 0.344367 0.397633 Tl\n0.655634 0.645966 0.102367 Tl\n0.645966 0.344367 0.897634 Tl\n0.354034 0.655634 0.897634 Tl\n0.344367 0.645966 0.602367 Tl\n0.655634 0.354034 0.602367 Tl\n0.155633 0.145966 0.897634 Tl\n0.854034 0.844367 0.602367 Tl\n0.844367 0.854034 0.897634 Tl\n0.500000 0.000000 0.743406 Sn\n0.000000 0.500000 0.756594 Sn\n0.000000 0.500000 0.256594 Sn\n0.500000 0.000000 0.243406 Sn\n0.000000 0.500000 0.570054 S\n0.666631 0.333370 0.250000 S\n0.500000 0.000000 0.429946 S\n0.166631 0.166631 0.250000 S\n0.833370 0.833370 0.250000 S\n0.166631 0.833370 0.750000 S\n0.833370 0.166631 0.750000 S\n0.333370 0.333370 0.750000 S\n0.666631 0.666631 0.750000 S\n0.000000 0.500000 0.070054 S\n0.333370 0.666631 0.250000 S\n0.500000 0.000000 0.929946 S\n",
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{
"id": "jvasp-119626",
"created_at": "2022-09-04T14:38:52.614918Z",
"updated_at": "2022-09-04T14:38:52.614943Z",
"structure_string": "La12 Ir4 Br12\n1.0\n9.937873 -0.000000 -3.513569\n-4.968937 8.606451 -3.513569\n-0.000000 -0.000000 10.540706\nLa Ir Br\n12 4 12\ndirect\n0.263831 0.750000 0.236168 La\n0.486168 0.750000 0.013831 La\n0.236168 0.472336 0.486168 La\n0.013832 0.027663 0.263832 La\n0.236168 0.263832 0.750000 La\n0.013832 0.486168 0.750000 La\n0.486168 0.236168 0.472337 La\n0.263832 0.013832 0.027663 La\n0.750000 0.236168 0.263832 La\n0.750000 0.013832 0.486168 La\n0.472336 0.486168 0.236168 La\n0.027663 0.263832 0.013832 La\n0.250000 0.250000 0.250000 Ir\n-0.000000 0.250000 0.500000 Ir\n0.250000 0.500000 -0.000000 Ir\n0.500000 0.000000 0.250000 Ir\n0.250000 0.990738 0.509262 Br\n0.518523 0.509262 0.759262 Br\n0.250000 0.759262 0.740738 Br\n0.981476 0.740738 0.990738 Br\n0.990738 0.509262 0.250000 Br\n0.740738 0.990738 0.981477 Br\n0.759261 0.740738 0.250000 Br\n0.509261 0.759262 0.518523 Br\n0.509261 0.250000 0.990738 Br\n0.759261 0.518523 0.509262 Br\n0.740738 0.250000 0.759262 Br\n0.990738 0.981477 0.740738 Br\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "La12 Ir4 Br12",
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{
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