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{
"id": "jvasp-22917",
"created_at": "2022-09-04T14:37:30.254010Z",
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"structure_string": "Na16 Al16 As24\n1.0\n0.000000 13.182493 -0.014771\n6.765634 0.000000 0.000000\n0.000000 -0.067750 -14.458792\nNa Al As\n16 16 24\ndirect\n0.862885 0.055808 0.988306 Na\n0.567141 0.394400 0.418516 Na\n0.432859 0.894400 0.081484 Na\n0.432859 0.605599 0.581484 Na\n0.567141 0.105600 0.918515 Na\n0.914021 0.551733 0.894279 Na\n0.914021 0.948266 0.394279 Na\n0.085978 0.448266 0.105721 Na\n0.085978 0.051733 0.605721 Na\n0.651166 0.587816 0.979292 Na\n0.651166 0.912183 0.479292 Na\n0.348834 0.412183 0.020708 Na\n0.862885 0.444192 0.488306 Na\n0.137115 0.944192 0.011694 Na\n0.137115 0.555807 0.511693 Na\n0.348834 0.087817 0.520708 Na\n0.811488 0.739257 0.670878 Al\n0.411902 0.261881 0.259259 Al\n0.588097 0.761881 0.240741 Al\n0.588097 0.738119 0.740740 Al\n0.411902 0.238119 0.759259 Al\n0.811488 0.760742 0.170878 Al\n0.188511 0.239257 0.829122 Al\n0.188511 0.260743 0.329122 Al\n0.093222 0.792162 0.269888 Al\n0.093222 0.707837 0.769888 Al\n0.906778 0.207837 0.730112 Al\n0.316397 0.783762 0.336458 Al\n0.683603 0.283762 0.163542 Al\n0.683603 0.216237 0.663542 Al\n0.316397 0.716237 0.836458 Al\n0.906778 0.292163 0.230112 Al\n0.747028 0.661569 0.329550 As\n0.747028 0.838430 0.829549 As\n0.252972 0.338430 0.670450 As\n0.479812 0.531841 0.844475 As\n0.479812 0.968158 0.344475 As\n0.520188 0.468158 0.155524 As\n0.252972 0.161569 0.170450 As\n0.251093 0.783212 0.174730 As\n0.748906 0.283213 0.325270 As\n0.520188 0.031842 0.655524 As\n0.340061 0.446664 0.397158 As\n0.160756 0.950048 0.414869 As\n0.659939 0.553335 0.602842 As\n0.340061 0.053335 0.897158 As\n0.839244 0.450049 0.085131 As\n0.839244 0.049951 0.585131 As\n0.160756 0.549951 0.914869 As\n0.032679 0.467259 0.328571 As\n0.967321 0.967258 0.171429 As\n0.967321 0.532741 0.671429 As\n0.032679 0.032741 0.828571 As\n0.748906 0.216787 0.825270 As\n0.659939 0.946664 0.102842 As\n0.251093 0.716787 0.674730 As\n",
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{
"id": "jvasp-10664",
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"updated_at": "2022-09-04T14:37:18.842369Z",
"structure_string": "Li4 Dy4 O8\n1.0\n0.000000 6.224066 -0.009130\n6.103615 0.000000 0.000000\n0.000000 -3.136366 -5.506598\nLi Dy O\n4 4 8\ndirect\n0.300036 0.339928 0.076953 Li\n0.699965 0.839928 0.423047 Li\n0.699964 0.660071 0.923047 Li\n0.300036 0.160071 0.576953 Li\n0.229823 0.867490 0.972926 Dy\n0.229824 0.632509 0.472925 Dy\n0.770177 0.132510 0.027075 Dy\n0.770177 0.367490 0.527075 Dy\n0.450793 0.605667 0.261746 O\n0.980966 0.819697 0.141530 O\n0.549207 0.105667 0.238254 O\n0.549207 0.394332 0.738254 O\n0.019034 0.180302 0.858471 O\n0.019035 0.319698 0.358470 O\n0.980966 0.680301 0.641530 O\n0.450793 0.894332 0.761746 O\n",
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{
"id": "jvasp-10532",
"created_at": "2022-09-04T14:37:19.234127Z",
"updated_at": "2022-09-04T14:37:19.234151Z",
"structure_string": "Ag4 Hg2 S4\n1.0\n0.000000 4.178237 -0.018728\n7.942840 0.000000 0.000000\n0.000000 -2.320955 -6.312035\nAg Hg S\n4 2 4\ndirect\n0.387333 0.149493 0.599234 Ag\n0.612667 0.649493 0.900768 Ag\n0.387333 0.350507 0.099233 Ag\n0.612667 0.850507 0.400768 Ag\n-0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.189036 0.873883 0.730817 S\n0.810964 0.373883 0.769185 S\n0.810964 0.126117 0.269184 S\n0.189036 0.626117 0.230816 S\n",
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{
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"updated_at": "2022-09-04T14:37:19.153512Z",
"structure_string": "Ba4 Sn4 S8\n1.0\n0.000000 6.153470 0.069692\n12.301871 0.000000 0.000000\n0.000000 -0.591641 -6.279920\nBa Sn S\n4 4 8\ndirect\n0.055632 0.878478 0.761114 Ba\n0.944369 0.378478 0.738886 Ba\n0.944369 0.121522 0.238886 Ba\n0.055631 0.621522 0.261114 Ba\n0.537717 0.869744 0.295268 Sn\n0.462283 0.130256 0.704732 Sn\n0.462283 0.369744 0.204732 Sn\n0.537717 0.630256 0.795268 Sn\n0.566169 0.839811 0.882790 S\n0.433832 0.339811 0.617210 S\n0.433831 0.160189 0.117210 S\n0.566169 0.660189 0.382790 S\n0.116565 0.623320 0.767060 S\n0.116565 0.876679 0.267060 S\n0.883435 0.376679 0.232941 S\n0.883435 0.123321 0.732941 S\n",
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{
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"created_at": "2022-09-04T14:37:19.440679Z",
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"structure_string": "Ho4 Se4 O12 F4\n1.0\n0.000000 6.602497 0.030501\n6.866468 0.000000 0.000000\n0.000000 -1.104126 -7.070181\nHo Se O F\n4 4 12 4\ndirect\n0.137752 0.140663 0.823854 Ho\n0.862248 0.859337 0.176146 Ho\n0.862247 0.640664 0.676146 Ho\n0.137753 0.359337 0.323854 Ho\n0.643750 0.383298 0.208626 Se\n0.356250 0.616703 0.791374 Se\n0.356251 0.883298 0.291374 Se\n0.643749 0.116702 0.708626 Se\n0.824868 0.535200 0.352383 O\n0.824868 0.964800 0.852383 O\n0.175132 0.035200 0.147617 O\n0.823049 0.304348 0.716695 O\n0.514535 0.811921 0.136886 O\n0.514534 0.688080 0.636886 O\n0.485465 0.311921 0.363114 O\n0.823049 0.195652 0.216695 O\n0.175132 0.464800 0.647617 O\n0.485465 0.188079 0.863114 O\n0.176951 0.695652 0.283305 O\n0.176951 0.804348 0.783305 O\n0.169203 0.110583 0.523331 F\n0.830797 0.610583 0.976669 F\n0.169203 0.389417 0.023331 F\n0.830797 0.889417 0.476669 F\n",
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{
"id": "jvasp-49195",
"created_at": "2022-09-04T14:37:19.730616Z",
"updated_at": "2022-09-04T14:37:19.730646Z",
"structure_string": "Sr4 Y2 Ru2 O12\n1.0\n0.000000 5.789497 0.001351\n5.838050 0.000000 0.000000\n0.000000 -5.734679 -8.205827\nSr Y Ru O\n4 2 2 12\ndirect\n0.741320 0.535607 0.249263 Sr\n0.258680 0.035607 0.250737 Sr\n0.741320 0.964393 0.749264 Sr\n0.258680 0.464393 0.750737 Sr\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.268387 0.699079 0.538402 O\n0.731614 0.199079 0.961598 O\n0.655823 0.728421 0.959785 O\n0.344178 0.228421 0.540216 O\n0.344178 0.271579 0.040216 O\n0.192150 0.018193 0.766270 O\n0.807851 0.981807 0.233730 O\n0.192150 0.481807 0.266270 O\n0.268387 0.800921 0.038402 O\n0.807851 0.518193 0.733730 O\n0.655823 0.771579 0.459785 O\n0.731614 0.300921 0.461598 O\n",
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{
"id": "jvasp-9434",
"created_at": "2022-09-04T14:37:19.750160Z",
"updated_at": "2022-09-04T14:37:19.750189Z",
"structure_string": "Nd4 Cu4 Se8\n1.0\n0.000000 6.717777 0.007594\n7.510783 0.000000 0.000000\n0.000000 -0.826075 -7.177131\nNd Cu Se\n4 4 8\ndirect\n0.307459 0.545557 0.700597 Nd\n0.692542 0.045557 0.799404 Nd\n0.692542 0.454443 0.299404 Nd\n0.307459 0.954443 0.200597 Nd\n0.933410 0.838395 0.455403 Cu\n0.066592 0.161604 0.544597 Cu\n0.933410 0.661604 0.955403 Cu\n0.066591 0.338395 0.044597 Cu\n0.581458 0.723914 0.999027 Se\n0.581457 0.776086 0.499027 Se\n0.418544 0.223914 0.500974 Se\n0.418544 0.276086 0.000974 Se\n0.100682 0.610262 0.280927 Se\n0.899319 0.110262 0.219074 Se\n0.899319 0.389738 0.719074 Se\n0.100683 0.889738 0.780927 Se\n",
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"volume": 362.0805204415254,
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"formula_full": "Nd4 Cu4 Se8",
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{
"id": "jvasp-43948",
"created_at": "2022-09-04T14:37:20.047811Z",
"updated_at": "2022-09-04T14:37:20.047837Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 5.745849 0.038219\n5.377519 0.000000 0.000000\n0.000000 -2.774867 -5.425313\nLi Mn F\n4 2 8\ndirect\n0.445124 0.720058 0.542612 Li\n0.054875 0.220058 0.457387 Li\n0.945124 0.779942 0.542612 Li\n0.554875 0.279942 0.457387 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.138014 0.892487 0.385055 F\n0.644782 0.804515 0.871822 F\n0.361985 0.392487 0.614944 F\n0.855217 0.304515 0.128177 F\n0.144782 0.695485 0.871822 F\n0.638014 0.607513 0.385055 F\n0.355217 0.195485 0.128178 F\n0.861985 0.107513 0.614944 F\n",
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{
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"created_at": "2022-09-04T14:37:19.857970Z",
"updated_at": "2022-09-04T14:37:19.857995Z",
"structure_string": "Pr4 Cu4 S8\n1.0\n0.000000 6.532276 0.008872\n7.267592 0.000000 0.000000\n0.000000 -0.922092 -6.871804\nPr Cu S\n4 4 8\ndirect\n0.809968 0.949519 0.199640 Pr\n0.190033 0.449519 0.300360 Pr\n0.190033 0.050481 0.800360 Pr\n0.809968 0.550481 0.699639 Pr\n0.427689 0.664097 0.951910 Cu\n0.572311 0.335903 0.048090 Cu\n0.572312 0.164097 0.548089 Cu\n0.427689 0.835903 0.451910 Cu\n0.086509 0.725665 0.999922 S\n0.913492 0.225666 0.500077 S\n0.913492 0.274334 0.000077 S\n0.086509 0.774334 0.499923 S\n0.407845 0.113648 0.221081 S\n0.407845 0.386352 0.721081 S\n0.592156 0.886352 0.778919 S\n0.592156 0.613648 0.278919 S\n",
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"volume": 326.17199663946764,
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"formula_full": "Pr4 Cu4 S8",
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},
{
"id": "jvasp-10180",
"created_at": "2022-09-04T14:37:20.021729Z",
"updated_at": "2022-09-04T14:37:20.021759Z",
"structure_string": "Li4 Sm4 O8\n1.0\n0.000000 5.687715 -0.009575\n6.016495 0.000000 0.000000\n0.000000 -1.252168 -5.561136\nLi Sm O\n4 4 8\ndirect\n0.675189 0.360689 0.661560 Li\n0.324810 0.639310 0.338442 Li\n0.175189 0.139311 0.661559 Li\n0.824810 0.860689 0.338442 Li\n0.195745 0.569722 0.798909 Sm\n0.304254 0.069722 0.201092 Sm\n0.804254 0.430278 0.201092 Sm\n0.695745 0.930277 0.798910 Sm\n0.293875 0.867500 0.571892 O\n0.793875 0.632499 0.571892 O\n0.206125 0.367501 0.428110 O\n0.706124 0.132499 0.428110 O\n0.516047 0.738409 0.086500 O\n0.983952 0.238410 0.913502 O\n0.483952 0.261590 0.913502 O\n0.016047 0.761590 0.086500 O\n",
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"volume": 190.3748141178311,
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"formula_full": "Li4 Sm4 O8",
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{
"id": "jvasp-34165",
"created_at": "2022-09-04T14:37:27.446352Z",
"updated_at": "2022-09-04T14:37:27.446376Z",
"structure_string": "Na6 Y2 Cl12\n1.0\n0.000000 6.753916 -0.026948\n7.261379 0.000000 0.000000\n0.000000 -6.596454 -10.071436\nNa Y Cl\n6 2 12\ndirect\n0.500001 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.289839 0.913732 0.257472 Na\n0.710162 0.413732 0.242529 Na\n0.710162 0.086268 0.742529 Na\n0.289840 0.586268 0.757472 Na\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.094919 0.563039 0.241706 Cl\n0.905083 0.063039 0.258294 Cl\n0.612094 0.179719 0.431183 Cl\n0.387908 0.679720 0.068818 Cl\n0.387908 0.820281 0.568818 Cl\n0.247529 0.308313 0.579282 Cl\n0.752473 0.691688 0.420719 Cl\n0.752473 0.808313 0.920719 Cl\n0.247528 0.191688 0.079282 Cl\n0.094919 0.936962 0.741706 Cl\n0.612094 0.320281 0.931183 Cl\n0.905083 0.436961 0.758295 Cl\n",
"nsites": 20,
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"density": 2.485288838894259,
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"volume": 495.22164730098206,
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"formula_full": "Na6 Y2 Cl12",
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{
"id": "jvasp-42983",
"created_at": "2022-09-04T14:37:27.202337Z",
"updated_at": "2022-09-04T14:37:27.202357Z",
"structure_string": "Na12 Co4 O12\n1.0\n0.000000 6.077555 -0.007087\n7.630060 0.000000 0.000000\n0.000000 -5.990251 -8.889366\nNa Co O\n12 4 12\ndirect\n0.609852 0.730962 0.727037 Na\n0.966759 0.842822 0.071681 Na\n0.201757 0.967047 0.456650 Na\n0.798244 0.467047 0.043350 Na\n0.390150 0.230962 0.772964 Na\n0.033242 0.342822 0.428320 Na\n0.966760 0.657178 0.571681 Na\n0.609852 0.769038 0.227036 Na\n0.201757 0.532953 0.956650 Na\n0.798245 0.032953 0.543351 Na\n0.033242 0.157178 0.928320 Na\n0.390149 0.269038 0.272964 Na\n0.711794 0.350701 0.644405 Co\n0.288208 0.850701 0.855596 Co\n0.711794 0.149299 0.144404 Co\n0.288207 0.649299 0.355596 Co\n0.750574 0.422188 0.814214 O\n0.437354 0.221977 0.509193 O\n0.981663 0.138077 0.123394 O\n0.018338 0.638077 0.376606 O\n0.562648 0.721977 0.990807 O\n0.249428 0.922188 0.685787 O\n0.750574 0.077812 0.314213 O\n0.437354 0.278023 0.009193 O\n0.981664 0.361923 0.623394 O\n0.018338 0.861923 0.876607 O\n0.562648 0.778023 0.490807 O\n0.249427 0.577812 0.185787 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 2.832095498765366,
"density_atomic": 0.06787178350568873,
"volume": 412.5425700306396,
"volume_molar": 8.872819379345248,
"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.1660097714285715,
"spacegroup": 14
}
]
}