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{
"id": "jvasp-33425",
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"structure_string": "P4 H24 N12 O4\n1.0\n8.240381 0.000000 -0.696598\n0.000000 8.621192 0.000000\n-0.029144 0.000000 5.376747\nP H N O\n4 24 12 4\ndirect\n0.250374 0.470820 0.670122 P\n0.749626 0.970820 0.829879 P\n0.749626 0.529180 0.329879 P\n0.250374 0.029180 0.170121 P\n0.230470 0.946864 0.580049 H\n0.769531 0.446864 0.919951 H\n0.769530 0.053136 0.419951 H\n0.230470 0.553136 0.080049 H\n0.251540 0.793412 0.383490 H\n0.748460 0.293412 0.116510 H\n0.251540 0.706588 0.883490 H\n0.519799 0.102490 0.177873 H\n0.480201 0.602490 0.322127 H\n0.480201 0.897510 0.822128 H\n0.519799 0.397510 0.677873 H\n0.748460 0.206588 0.616511 H\n0.585556 0.714363 0.127902 H\n0.414444 0.214363 0.372098 H\n0.095577 0.259892 0.548879 H\n0.904424 0.759891 0.951122 H\n0.904423 0.740108 0.451122 H\n0.985010 0.394501 0.686772 H\n0.095577 0.240108 0.048878 H\n0.014990 0.605498 0.313228 H\n0.985010 0.105499 0.186772 H\n0.414444 0.285637 0.872098 H\n0.585557 0.785637 0.627902 H\n0.014990 0.894501 0.813228 H\n0.221398 0.908407 0.398136 N\n0.408531 0.148503 0.211123 N\n0.778602 0.408407 0.101864 N\n0.778603 0.091593 0.601864 N\n0.221398 0.591592 0.898136 N\n0.591469 0.648503 0.288877 N\n0.901597 0.846662 0.818804 N\n0.408531 0.351497 0.711123 N\n0.098403 0.153338 0.181196 N\n0.901597 0.653337 0.318804 N\n0.098403 0.346662 0.681196 N\n0.591469 0.851497 0.788877 N\n0.735377 0.437092 0.567271 O\n0.264623 0.562908 0.432729 O\n0.735377 0.062908 0.067271 O\n0.264623 0.937092 0.932729 O\n",
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{
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"updated_at": "2022-09-04T14:38:03.578361Z",
"structure_string": "Tl4 Pt2 C8 N8\n1.0\n6.123351 0.000000 -1.643969\n0.000000 7.305080 0.000000\n-0.027969 0.000000 9.568122\nTl Pt C N\n4 2 8 8\ndirect\n0.731841 0.649716 0.417716 Tl\n0.768159 0.149716 0.082284 Tl\n0.268159 0.350284 0.582284 Tl\n0.231841 0.850284 0.917715 Tl\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.195716 0.500013 0.200852 C\n0.708740 0.162252 0.435689 C\n0.208740 0.337748 0.935689 C\n0.304284 0.000013 0.299147 C\n0.804284 0.499987 0.799147 C\n0.695716 -0.000013 0.700852 C\n0.791259 0.662252 0.064311 C\n0.291259 0.837748 0.564311 C\n0.328787 0.241354 0.895516 N\n0.810128 0.000393 0.818821 N\n0.671212 0.758646 0.104484 N\n0.310128 0.499607 0.318821 N\n0.828787 0.258646 0.395516 N\n0.189872 0.999607 0.181178 N\n0.171212 0.741354 0.604484 N\n0.689872 0.500393 0.681178 N\n",
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{
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"updated_at": "2022-09-04T14:38:04.293997Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n0.000000 4.867408 -0.037985\n5.679691 0.000000 0.000000\n0.000000 -0.368057 -8.090020\nLi V C O\n4 2 4 12\ndirect\n0.231965 0.263952 0.547509 Li\n0.768035 0.763952 0.452492 Li\n0.731965 0.236051 0.047508 Li\n0.268035 0.736050 0.952492 Li\n0.250001 -0.000002 0.249997 V\n0.749999 0.499998 0.750003 V\n0.254073 0.209469 0.883844 C\n0.745926 0.709469 0.116156 C\n0.754073 0.290535 0.383845 C\n0.245927 0.790534 0.616155 C\n0.005522 0.751536 0.116986 O\n-0.005523 0.251536 0.883014 O\n0.899640 0.225995 0.261155 O\n0.874069 0.402690 0.508306 O\n0.625933 0.597312 0.991695 O\n0.374067 0.097312 0.008305 O\n0.505521 0.748466 0.616987 O\n0.494479 0.248467 0.383014 O\n0.399639 0.274007 0.761156 O\n0.100360 0.725995 0.738846 O\n0.600361 0.774006 0.238845 O\n0.125931 0.902690 0.491695 O\n",
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{
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"created_at": "2022-09-04T14:38:03.653625Z",
"updated_at": "2022-09-04T14:38:03.653645Z",
"structure_string": "Sb8 Br4 O10\n1.0\n5.181829 0.000000 0.000000\n0.000000 6.577290 -0.879948\n0.000000 0.095104 13.656607\nSb Br O\n8 4 10\ndirect\n0.778228 0.820878 0.948397 Sb\n0.278227 0.179121 0.551604 Sb\n0.221773 0.179122 0.051603 Sb\n0.721773 0.820878 0.448397 Sb\n0.876046 0.195568 0.797892 Sb\n0.376046 0.804431 0.702108 Sb\n0.123955 0.804432 0.202108 Sb\n0.623955 0.195568 0.297892 Sb\n0.791400 0.503281 0.617932 Br\n0.291400 0.496718 0.882068 Br\n0.208601 0.496718 0.382068 Br\n0.708601 0.503282 0.117932 Br\n0.162569 0.075036 0.709865 O\n0.337431 0.075036 0.209865 O\n0.837431 0.924964 0.290135 O\n0.993457 0.931997 0.082539 O\n0.493457 0.068003 0.417461 O\n0.006543 0.068003 0.917461 O\n0.506544 0.931996 0.582539 O\n0.500000 0.000000 0.000000 O\n0.000000 -0.000000 0.500000 O\n0.662569 0.924963 0.790135 O\n",
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{
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"updated_at": "2022-09-04T14:38:03.817787Z",
"structure_string": "Li4 V4 C4 O16\n1.0\n0.000000 3.100940 -0.011199\n9.305762 0.000000 0.000000\n0.000000 -0.209092 -9.197586\nLi V C O\n4 4 4 16\ndirect\n0.737760 0.186283 0.402436 Li\n0.737760 0.313717 0.902436 Li\n0.262240 0.686283 0.097565 Li\n0.262241 0.813717 0.597565 Li\n0.775437 0.562293 0.386893 V\n0.775438 0.937706 0.886893 V\n0.224563 0.062293 0.113107 V\n0.224563 0.437707 0.613108 V\n0.250900 0.129967 0.664785 C\n0.250900 0.370033 0.164785 C\n0.749101 0.629967 0.835216 C\n0.749101 0.870033 0.335215 C\n0.263953 0.006833 0.740722 O\n0.271989 0.616867 0.503645 O\n0.247266 0.126383 0.528955 O\n0.239679 0.249882 0.238411 O\n0.263953 0.493167 0.240722 O\n0.247265 0.373617 0.028955 O\n0.752735 0.626383 0.971046 O\n0.760321 0.749882 0.261589 O\n0.760322 0.750118 0.761590 O\n0.752735 0.873616 0.471046 O\n0.728012 0.383133 0.496356 O\n0.736048 0.993167 0.259279 O\n0.239679 0.250118 0.738411 O\n0.728012 0.116867 -0.003644 O\n0.736048 0.506833 0.759279 O\n0.271989 0.883133 0.003644 O\n",
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{
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"structure_string": "Ag2 Hg2 O4\n1.0\n3.839508 0.011837 0.076330\n-0.031790 5.543077 0.087928\n-0.386320 -0.134887 5.865534\nAg Hg O\n2 2 4\ndirect\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n-0.000000 -0.000000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.666790 0.704773 0.795039 O\n0.658549 0.795984 0.295682 O\n0.333211 0.295228 0.204961 O\n0.341451 0.204017 0.704317 O\n",
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{
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"structure_string": "Mn4 O4 F4\n1.0\n0.000000 5.086092 -0.118582\n4.585275 0.000000 0.000000\n0.000000 -0.130892 -5.667085\nMn O F\n4 4 4\ndirect\n0.224553 0.518569 0.655540 Mn\n0.224553 0.981433 0.155540 Mn\n0.775447 0.018568 0.844459 Mn\n0.775447 0.481432 0.344459 Mn\n0.082228 0.781404 0.885595 O\n0.082228 0.718598 0.385596 O\n0.917772 0.281403 0.614403 O\n0.917772 0.218597 0.114404 O\n0.427853 0.241911 0.879547 F\n0.427853 0.258089 0.379548 F\n0.572147 0.741912 0.620451 F\n0.572147 0.758090 0.120451 F\n",
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{
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"structure_string": "Pb2 Se4 O12\n1.0\n0.000000 4.865816 -0.161544\n8.849172 0.000000 0.000000\n0.000000 -2.246455 -6.682873\nPb Se O\n2 4 12\ndirect\n0.500001 0.500000 0.499999 Pb\n0.500000 0.000000 -0.000000 Pb\n0.113455 0.655361 0.818510 Se\n0.886546 0.344639 0.181488 Se\n0.113455 0.844638 0.318511 Se\n0.886547 0.155361 0.681488 Se\n0.854526 0.662797 0.587255 O\n0.769977 0.163121 0.210608 O\n0.769978 0.336879 0.710608 O\n0.382069 0.546281 0.773824 O\n0.617933 0.046281 0.726175 O\n0.230024 0.836878 0.789391 O\n0.230024 0.663121 0.289391 O\n0.145476 0.337203 0.412744 O\n0.145476 0.162797 0.912744 O\n0.382069 0.953719 0.273824 O\n0.617932 0.453719 0.226175 O\n0.854525 0.837203 0.087255 O\n",
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{
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"structure_string": "V4 O4 F4\n1.0\n0.000000 5.099089 -0.105507\n4.580633 0.000000 0.000000\n0.000000 -0.117030 -5.630498\nV O F\n4 4 4\ndirect\n0.221089 0.482174 0.354983 V\n0.221089 0.017825 0.854983 V\n0.778912 0.982174 0.145018 V\n0.778912 0.517825 0.645018 V\n0.084588 0.227320 0.123613 O\n0.084588 0.272680 0.623614 O\n0.915413 0.727319 0.376387 O\n0.915413 0.772680 0.876387 O\n0.418391 0.760734 0.117495 F\n0.418391 0.739265 0.617495 F\n0.581609 0.260734 0.382506 F\n0.581609 0.239266 0.882506 F\n",
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{
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"structure_string": "Mg2 H8 N4 O16\n1.0\n5.645984 0.000000 0.034188\n0.000000 5.966101 0.000000\n-0.082272 0.000000 8.546176\nMg H N O\n2 8 4 16\ndirect\n0.000000 0.500001 0.000000 Mg\n0.999998 0.000000 0.500001 Mg\n0.581158 0.276114 -0.011469 H\n0.218087 0.834556 0.110804 H\n0.781911 0.334554 0.389198 H\n0.418843 0.776115 0.511471 H\n0.581157 0.223885 0.488530 H\n0.218088 0.665445 0.610804 H\n0.781912 0.165445 0.889197 H\n0.418844 0.723886 0.011470 H\n0.252673 0.149201 0.800548 N\n0.747328 0.649203 0.699453 N\n0.747327 0.850798 0.199452 N\n0.252672 0.350796 0.300547 N\n0.246192 0.749099 0.513373 O\n0.948416 0.614803 0.764678 O\n0.561622 0.574586 0.754970 O\n0.438380 0.074587 0.745032 O\n0.051583 0.114803 0.735323 O\n0.743171 0.765729 0.572693 O\n0.753808 0.250900 0.486627 O\n0.246191 0.750901 0.013374 O\n0.948417 0.885197 0.264679 O\n0.561620 0.925412 0.254969 O\n0.438378 0.425415 0.245030 O\n0.051584 0.385197 0.235323 O\n0.743172 0.734271 0.072692 O\n0.256828 0.265728 0.927308 O\n0.256829 0.234272 0.427308 O\n0.753809 0.249098 0.986628 O\n",
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"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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{
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"created_at": "2022-09-04T14:38:04.427917Z",
"updated_at": "2022-09-04T14:38:04.427948Z",
"structure_string": "Na6 Er2 Cl12\n1.0\n0.000000 6.729676 -0.017067\n7.240021 0.000000 0.000000\n0.000000 -6.572679 -10.033679\nNa Er Cl\n6 2 12\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.710430 0.913272 0.243139 Na\n0.289571 0.413272 0.256861 Na\n0.289571 0.086728 0.756862 Na\n0.710430 0.586728 0.743139 Na\n0.000000 0.000000 0.000000 Er\n-0.000000 0.500000 0.500000 Er\n0.245398 0.806492 0.578280 Cl\n0.754603 0.306492 0.921721 Cl\n0.385196 0.320872 0.568114 Cl\n0.614804 0.820872 0.931886 Cl\n0.614804 0.679128 0.431886 Cl\n0.905054 0.561055 0.259573 Cl\n0.094946 0.438945 0.740427 Cl\n0.905054 0.938945 0.759573 Cl\n0.245398 0.693508 0.078280 Cl\n0.094946 0.061055 0.240427 Cl\n0.385196 0.179128 0.068114 Cl\n0.754603 0.193508 0.421721 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Er",
"Cl"
],
"chemical_system": "Cl-Er-Na",
"density": 3.044797559794393,
"density_atomic": 0.040842744838115,
"volume": 489.68305336167634,
"volume_molar": 14.74470137565303,
"formula_full": "Na6 Er2 Cl12",
"formula_reduced": "Na3ErCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 14
}
]
}