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{
"id": "jvasp-111494",
"created_at": "2022-09-04T14:38:40.315329Z",
"updated_at": "2022-09-04T14:38:40.315359Z",
"structure_string": "Sm4 V2 Fe2 O12\n1.0\n5.557677 0.000000 0.000000\n0.000000 4.369053 3.013619\n0.000000 0.026074 9.229863\nSm V Fe O\n4 2 2 12\ndirect\n0.560291 0.734634 0.750295 Sm\n0.060290 0.265364 0.749705 Sm\n0.439710 0.265364 0.249705 Sm\n0.939710 0.734635 0.250295 Sm\n0.000000 -0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.478921 0.164757 0.749348 O\n0.978921 0.835241 0.750652 O\n0.295125 0.344617 0.955189 O\n0.795125 0.655381 0.544811 O\n0.704325 0.245900 0.455316 O\n0.295675 0.754099 0.544684 O\n0.704876 0.655381 0.044811 O\n0.204875 0.344618 0.455189 O\n0.021079 0.164757 0.249348 O\n0.795676 0.245899 0.955316 O\n0.204325 0.754099 0.044684 O\n0.521079 0.835242 0.250652 O\n",
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{
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"updated_at": "2022-09-04T14:38:40.783086Z",
"structure_string": "Sb4 Te4 Ru4\n1.0\n6.616986 0.000000 0.000000\n0.000000 6.114214 2.763224\n0.000000 -0.006256 6.767498\nSb Te Ru\n4 4 4\ndirect\n0.641241 0.859754 0.381849 Sb\n0.141241 0.140245 0.118151 Sb\n0.358760 0.140245 0.618151 Sb\n0.858760 0.859754 0.881849 Sb\n0.364773 0.653803 0.179899 Te\n0.864773 0.346196 0.320101 Te\n0.635228 0.346195 0.820101 Te\n0.135227 0.653803 0.679900 Te\n0.999135 0.723472 0.293515 Ru\n0.499134 0.276527 0.206485 Ru\n0.000866 0.276527 0.706485 Ru\n0.500866 0.723472 0.793515 Ru\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.497672321654528,
"density_atomic": 0.0438097584719153,
"volume": 273.91157629167765,
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"formula_full": "Sb4 Te4 Ru4",
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{
"id": "jvasp-116513",
"created_at": "2022-09-04T14:38:41.135125Z",
"updated_at": "2022-09-04T14:38:41.135151Z",
"structure_string": "Li4 Tm4 O8\n1.0\n6.142442 0.000000 0.000000\n-0.000000 5.280271 2.853001\n0.000000 -0.036521 6.062204\nLi Tm O\n4 4 8\ndirect\n0.148346 0.720641 0.545791 Li\n0.648346 0.279359 0.954207 Li\n0.351654 0.720641 0.045792 Li\n0.851654 0.279359 0.454208 Li\n0.871181 0.761226 0.985392 Tm\n0.628819 0.761226 0.485392 Tm\n0.371181 0.238774 0.514607 Tm\n0.128819 0.238774 0.014607 Tm\n0.161096 0.995538 0.825300 O\n0.338904 0.995538 0.325300 O\n0.888952 0.540850 0.762829 O\n0.388952 0.459150 0.737170 O\n0.611048 0.540850 0.262829 O\n0.111048 0.459150 0.237171 O\n0.661096 0.004462 0.674699 O\n0.838904 0.004462 0.174699 O\n",
"nsites": 16,
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"elements": [
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],
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"formula_anonymous": "ABC2",
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"spacegroup": 14
},
{
"id": "jvasp-111717",
"created_at": "2022-09-04T14:38:41.765708Z",
"updated_at": "2022-09-04T14:38:41.765735Z",
"structure_string": "Mg2 Al4 P4 O20\n1.0\n7.431637 0.000000 0.000000\n0.000000 6.212560 3.404976\n0.000000 0.013617 7.145584\nMg Al P O\n2 4 4 20\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.232826 0.226308 0.266485 Al\n0.732826 0.273692 0.733514 Al\n0.767175 0.773692 0.733514 Al\n0.267175 0.726308 0.266486 Al\n0.616568 0.991270 0.250267 P\n0.116568 0.508731 0.749733 P\n0.383432 0.008731 0.749732 P\n0.883433 0.491270 0.250267 P\n0.753863 0.583428 0.052301 O\n0.828013 0.008190 0.770036 O\n0.328012 0.491811 0.229964 O\n0.261965 0.081854 0.555216 O\n0.761965 0.418147 0.444783 O\n0.738036 0.918147 0.444783 O\n0.238036 0.581854 0.555217 O\n0.253863 0.916573 0.947699 O\n0.746138 0.083428 0.052301 O\n0.494772 0.194638 0.738222 O\n0.005228 0.694638 0.738222 O\n0.505229 0.805362 0.261778 O\n0.994772 0.305362 0.261778 O\n0.671988 0.508190 0.770036 O\n0.992341 0.319253 0.781260 O\n0.492341 0.180748 0.218739 O\n0.007660 0.680748 0.218739 O\n0.507660 0.819253 0.781261 O\n0.246138 0.416573 0.947699 O\n0.171988 0.991811 0.229964 O\n",
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"density_atomic": 0.09102952504781235,
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"volume_molar": 6.6155906633995185,
"formula_full": "Mg2 Al4 P4 O20",
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"formula_anonymous": "AB2C2D10",
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"spacegroup": 14
},
{
"id": "jvasp-112608",
"created_at": "2022-09-04T14:38:41.773468Z",
"updated_at": "2022-09-04T14:38:41.773485Z",
"structure_string": "As4 Ru4 S4\n1.0\n5.964257 -0.000000 0.000000\n-0.000000 5.574551 2.175617\n0.000000 0.010441 6.028442\nAs Ru S\n4 4 4\ndirect\n0.871919 0.648932 0.627604 As\n0.128082 0.351068 0.372397 As\n0.371918 0.351068 0.872397 As\n0.628082 0.648932 0.127604 As\n0.494641 0.784264 0.703496 Ru\n0.505360 0.215735 0.296504 Ru\n0.994641 0.215735 0.796504 Ru\n0.005360 0.784264 0.203496 Ru\n0.127157 0.843125 0.815510 S\n0.872843 0.156874 0.184491 S\n0.627157 0.156874 0.684491 S\n0.372843 0.843125 0.315510 S\n",
"nsites": 12,
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"elements": [
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"S"
],
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"density": 6.899425257365666,
"density_atomic": 0.05991058694217894,
"volume": 200.29848833865492,
"volume_molar": 10.051880756588321,
"formula_full": "As4 Ru4 S4",
"formula_reduced": "AsRuS",
"formula_anonymous": "ABC",
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"spacegroup": 14
},
{
"id": "jvasp-112496",
"created_at": "2022-09-04T14:38:41.851664Z",
"updated_at": "2022-09-04T14:38:41.851698Z",
"structure_string": "Na4 Ti4 F16\n1.0\n5.374751 -0.000000 0.000000\n0.000000 7.519429 1.437541\n-0.000000 -0.054230 7.886615\nNa Ti F\n4 4 16\ndirect\n0.221830 0.378578 0.855002 Na\n0.721830 0.121422 0.144998 Na\n0.778170 0.621422 0.144997 Na\n0.278170 0.878579 0.855002 Na\n0.740015 0.195709 0.673231 Ti\n0.240015 0.304291 0.326768 Ti\n0.259985 0.804291 0.326768 Ti\n0.759985 0.695710 0.673231 Ti\n0.925698 0.207069 0.451367 F\n0.425698 0.292931 0.548632 F\n0.635690 0.944331 0.672809 F\n0.135690 0.555669 0.327190 F\n0.364310 0.055669 0.327190 F\n0.864310 0.444331 0.672809 F\n0.548943 0.186523 0.882642 F\n0.032597 0.115459 0.803443 F\n0.451057 0.813478 0.117357 F\n0.951057 0.686523 0.882642 F\n0.574301 0.707069 0.451367 F\n0.532597 0.384541 0.196556 F\n0.967403 0.884541 0.196556 F\n0.467403 0.615460 0.803443 F\n0.048943 0.313478 0.117357 F\n0.074302 0.792931 0.548632 F\n",
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"elements": [
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],
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"density": 3.0561859906440096,
"density_atomic": 0.07519809742435192,
"volume": 319.1570109090009,
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"formula_full": "Na4 Ti4 F16",
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},
{
"id": "jvasp-112715",
"created_at": "2022-09-04T14:38:41.866730Z",
"updated_at": "2022-09-04T14:38:41.866759Z",
"structure_string": "Yb4 Sb4 O16\n1.0\n5.252073 -0.000000 0.000000\n0.000000 7.470918 1.055930\n-0.000000 -0.031949 7.785323\nYb Sb O\n4 4 16\ndirect\n0.721764 0.608080 0.642444 Yb\n0.278235 0.391920 0.357555 Yb\n0.778235 0.108080 0.642444 Yb\n0.221765 0.891920 0.357555 Yb\n0.775427 0.193647 0.156606 Sb\n0.224572 0.806353 0.843394 Sb\n0.275428 0.306353 0.843394 Sb\n0.724572 0.693647 0.156606 Sb\n0.504081 0.122260 0.330503 O\n0.495918 0.877740 0.669496 O\n0.527774 0.668973 0.379870 O\n0.472226 0.331027 0.620129 O\n0.027774 0.831027 0.620129 O\n0.972225 0.168973 0.379870 O\n0.394144 0.810498 0.071675 O\n0.615816 0.438125 0.160086 O\n0.884183 0.938126 0.160086 O\n0.115817 0.061875 0.839914 O\n0.004082 0.377740 0.669496 O\n0.384183 0.561875 0.839914 O\n0.105855 0.310498 0.071675 O\n0.894144 0.689503 0.928324 O\n0.605855 0.189502 0.928324 O\n-0.004082 0.622260 0.330503 O\n",
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{
"id": "jvasp-116557",
"created_at": "2022-09-04T14:38:42.112305Z",
"updated_at": "2022-09-04T14:38:42.112326Z",
"structure_string": "Sr4 P4 O16\n1.0\n6.648433 -0.075416 -1.160737\n-0.021545 7.159019 -0.700311\n-0.429025 0.652276 6.918537\nSr P O\n4 4 16\ndirect\n0.405108 0.347105 0.228069 Sr\n0.594891 0.652896 0.771931 Sr\n0.904772 0.153210 0.727915 Sr\n0.095228 0.846791 0.272085 Sr\n0.604975 0.840897 0.301874 P\n0.395025 0.159103 0.698126 P\n0.895105 0.341116 0.198520 P\n0.104894 0.658884 0.801480 P\n0.943925 0.504432 0.742805 O\n0.056075 0.495569 0.257195 O\n0.288611 0.596699 0.966986 O\n0.711389 0.403301 0.033014 O\n0.001889 0.826210 0.878811 O\n-0.001889 0.173791 0.121189 O\n0.556162 0.004345 0.756801 O\n0.497837 0.325600 0.620990 O\n0.306614 0.210765 0.877100 O\n0.693386 0.789236 0.122900 O\n0.806418 0.290448 0.377080 O\n0.502163 0.674400 0.379010 O\n0.210966 0.096625 0.533180 O\n0.789034 0.903376 0.466820 O\n0.443837 0.995655 0.243199 O\n0.193581 0.709552 0.622920 O\n",
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"density_atomic": 0.07300362960594266,
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{
"id": "jvasp-111837",
"created_at": "2022-09-04T14:38:42.283593Z",
"updated_at": "2022-09-04T14:38:42.283619Z",
"structure_string": "Eu4 S8\n1.0\n3.957558 0.000000 0.000000\n0.000000 7.917352 0.004260\n0.000000 -0.000029 7.992918\nEu S\n4 8\ndirect\n0.286437 0.871035 0.275157 Eu\n0.786437 0.628965 0.724843 Eu\n0.713563 0.128965 0.724843 Eu\n0.213563 0.371035 0.275157 Eu\n0.836739 0.889380 0.002717 S\n0.336739 0.610619 0.997284 S\n0.163262 0.110620 0.997284 S\n0.663262 0.389380 0.002717 S\n0.260005 0.874696 0.631928 S\n0.760006 0.625304 0.368073 S\n0.739995 0.125304 0.368073 S\n0.239995 0.374696 0.631928 S\n",
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{
"id": "jvasp-112591",
"created_at": "2022-09-04T14:38:42.256036Z",
"updated_at": "2022-09-04T14:38:42.256070Z",
"structure_string": "Ho4 Mn2 Ni2 O12\n1.0\n5.595975 0.000000 0.000000\n-0.000000 4.277836 2.912684\n-0.000000 0.010608 8.999454\nHo Mn Ni O\n4 2 2 12\ndirect\n0.078050 0.726568 0.750837 Ho\n0.921950 0.273434 0.249162 Ho\n0.578051 0.273434 0.749161 Ho\n0.421950 0.726567 0.250837 Ho\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.500001 0.499999 Ni\n0.683500 0.355614 0.447563 O\n0.316501 0.644387 0.552436 O\n0.705910 0.765471 0.058191 O\n0.294091 0.234530 0.941808 O\n0.205910 0.234530 0.441809 O\n0.537494 0.130591 0.256984 O\n0.037494 0.869410 0.243015 O\n0.962507 0.130592 0.756984 O\n0.816502 0.355614 0.947562 O\n0.462507 0.869410 0.743015 O\n0.794091 0.765471 0.558190 O\n0.183499 0.644387 0.052436 O\n",
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"formula_full": "Ho4 Mn2 Ni2 O12",
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{
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"created_at": "2022-09-04T14:38:42.466542Z",
"updated_at": "2022-09-04T14:38:42.466574Z",
"structure_string": "Nd4 P8\n1.0\n6.594370 -0.000000 0.000000\n-0.000000 3.882130 1.083979\n0.000000 -0.010312 10.172504\nNd P\n4 8\ndirect\n0.315235 0.579911 0.641969 Nd\n0.684765 0.420090 0.358031 Nd\n0.815235 0.420090 0.858031 Nd\n0.184765 0.579911 0.141969 Nd\n0.158541 0.963922 0.836642 P\n0.841459 0.036079 0.163357 P\n0.658541 0.036079 0.663357 P\n0.341459 0.963922 0.336643 P\n0.878478 0.800542 0.546221 P\n0.121522 0.199459 0.453779 P\n0.378478 0.199459 0.953779 P\n0.621522 0.800541 0.046221 P\n",
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{
"id": "jvasp-112255",
"created_at": "2022-09-04T14:38:42.473249Z",
"updated_at": "2022-09-04T14:38:42.473266Z",
"structure_string": "H24 C24 O4\n1.0\n6.911908 0.000000 -0.489148\n0.000000 9.920359 0.000000\n-0.080727 0.000000 6.417969\nH C O\n24 24 4\ndirect\n0.482602 0.303152 0.971585 H\n0.252795 0.875674 0.348408 H\n0.747205 0.124326 0.651592 H\n0.747205 0.375674 0.151592 H\n0.252795 0.624326 0.848408 H\n0.181940 0.739464 0.510562 H\n0.818060 0.260536 0.489438 H\n0.181940 0.760536 0.010562 H\n0.008120 0.866092 0.418259 H\n0.991880 0.133908 0.581741 H\n0.991880 0.366092 0.081741 H\n0.008120 0.633908 0.918259 H\n0.818060 0.239464 0.989438 H\n0.891285 0.931640 0.060082 H\n0.891285 0.568360 0.560082 H\n0.108715 0.431640 0.439917 H\n0.161748 0.191759 0.276171 H\n0.838252 0.808241 0.723829 H\n0.838252 0.691759 0.223829 H\n0.161747 0.308241 0.776171 H\n0.482602 0.196848 0.471585 H\n0.517398 0.803152 0.528415 H\n0.517398 0.696848 0.028415 H\n0.108715 0.068360 0.939917 H\n0.593833 0.000163 0.055883 C\n0.406167 -0.000163 0.944117 C\n0.381911 0.573331 0.251448 C\n0.618088 0.426670 0.748552 C\n0.618089 0.073330 0.248552 C\n0.159586 0.846570 0.471267 C\n0.159586 0.653430 0.971267 C\n0.840414 0.346570 0.028733 C\n0.840414 0.153430 0.528733 C\n0.593833 0.499837 0.555883 C\n0.381911 0.926670 0.751448 C\n0.406167 0.500163 0.444117 C\n0.535245 0.641613 0.174930 C\n0.749377 0.930133 0.974189 C\n0.749377 0.569867 0.474189 C\n0.250623 0.430133 0.525811 C\n0.280897 0.138630 0.212217 C\n0.719103 0.861370 0.787783 C\n0.719103 0.638630 0.287783 C\n0.280896 0.361370 0.712217 C\n0.464755 0.141613 0.325070 C\n0.535245 0.858387 0.674930 C\n0.464754 0.358387 0.825070 C\n0.250623 0.069867 0.025811 C\n0.801906 0.070817 0.345289 O\n0.198094 0.570818 0.154711 O\n0.801906 0.429183 0.845289 O\n0.198094 0.929183 0.654711 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.4217210428692029,
"density_atomic": 0.11826797222034739,
"volume": 439.6794755482725,
"volume_molar": 5.091945559682067,
"formula_full": "H24 C24 O4",
"formula_reduced": "H6C6O",
"formula_anonymous": "AB6C6",
"energy_above_hull": 5.096421038461538,
"spacegroup": 14
}
]
}