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{
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{
"id": "jvasp-102175",
"created_at": "2022-09-04T14:37:00.719763Z",
"updated_at": "2022-09-04T14:37:00.719786Z",
"structure_string": "Ti3 Te2 Se2\n1.0\n6.401131 -0.029283 3.150186\n5.328661 3.546930 3.150186\n-0.014406 -0.004320 6.784467\nTi Te Se\n3 2 2\ndirect\n0.252722 0.252723 0.809797 Ti\n0.747277 0.747278 0.190205 Ti\n0.000000 0.000000 0.000000 Ti\n0.367545 0.367546 0.315911 Te\n0.632453 0.632455 0.684091 Te\n0.114028 0.114029 0.215730 Se\n0.885970 0.885972 0.784272 Se\n",
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{
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"updated_at": "2022-09-04T14:37:00.856593Z",
"structure_string": "Li2 Cr1 S4\n1.0\n-3.392933 0.000227 -0.000338\n-0.000340 -5.903618 -0.032604\n1.696131 2.889576 5.910932\nLi Cr S\n2 1 4\ndirect\n0.407768 0.912604 0.315705 Li\n0.994909 0.433540 0.490036 Li\n0.701290 0.173018 0.902862 Cr\n0.337620 0.238292 0.175481 S\n0.765795 0.622644 0.031868 S\n0.636863 0.723407 0.773900 S\n0.064972 0.107784 0.630254 S\n",
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{
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"created_at": "2022-09-04T14:37:01.069017Z",
"updated_at": "2022-09-04T14:37:01.069028Z",
"structure_string": "Ta2 I4 O2\n1.0\n3.778284 0.000000 -0.953594\n-0.487071 7.229698 -1.929850\n0.010415 0.010903 8.003133\nTa I O\n2 4 2\ndirect\n0.000457 0.293829 0.000912 Ta\n0.999544 0.706170 0.999088 Ta\n0.873319 0.931841 0.746638 I\n0.126682 0.068159 0.253362 I\n0.845150 0.413327 0.690299 I\n0.154851 0.586672 0.309701 I\n0.500741 0.287022 0.001483 O\n0.499259 0.712978 0.998517 O\n",
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"density": 6.842826136089276,
"density_atomic": 0.03656829157186322,
"volume": 218.76876540099153,
"volume_molar": 16.46820373920236,
"formula_full": "Ta2 I4 O2",
"formula_reduced": "TaI2O",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-57967",
"created_at": "2022-09-04T14:37:01.269812Z",
"updated_at": "2022-09-04T14:37:01.269828Z",
"structure_string": "Zn4 Co2 N4\n1.0\n3.508601 0.002374 0.002650\n1.748830 6.477453 -0.040183\n1.747528 1.622695 5.382661\nZn Co N\n4 2 4\ndirect\n0.653157 0.497270 0.200968 Zn\n0.349868 0.503237 0.801464 Zn\n0.116214 0.174140 0.598584 Zn\n0.886837 0.826364 0.403869 Zn\n0.383252 0.106182 0.131939 Co\n0.619788 0.894323 0.870517 Co\n0.202469 0.353089 0.246422 N\n0.800559 0.647418 0.756031 N\n0.484930 0.812515 0.221181 N\n0.518114 0.187992 0.781279 N\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.903085832293173,
"density_atomic": 0.08162303383779235,
"volume": 122.51443654830057,
"volume_molar": 7.377991820259546,
"formula_full": "Zn4 Co2 N4",
"formula_reduced": "Zn2CoN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
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{
"id": "jvasp-11654",
"created_at": "2022-09-04T14:37:01.052007Z",
"updated_at": "2022-09-04T14:37:01.052019Z",
"structure_string": "Li2 Cr4 O8\n1.0\n5.850659 0.026333 0.015162\n2.902991 5.055402 0.047056\n2.903558 1.699386 4.626399\nLi Cr O\n2 4 8\ndirect\n0.000009 0.999996 0.999986 Li\n-0.000004 0.499999 0.500002 Li\n0.000003 0.499992 0.000003 Cr\n0.500002 -0.000006 0.000004 Cr\n0.500003 0.499990 0.000007 Cr\n0.500004 0.499995 0.499995 Cr\n0.264770 0.712949 0.757286 O\n0.253684 0.263807 0.760481 O\n0.260786 0.265563 0.213076 O\n0.277959 0.736429 0.239263 O\n0.739218 0.734423 0.786932 O\n0.746324 0.736182 0.239519 O\n0.722036 0.263564 0.760741 O\n0.735241 0.287031 0.242718 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.275801692511893,
"density_atomic": 0.10303866308355034,
"volume": 135.87132811154493,
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"formula_full": "Li2 Cr4 O8",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
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{
"id": "jvasp-29371",
"created_at": "2022-09-04T14:37:01.219533Z",
"updated_at": "2022-09-04T14:37:01.219544Z",
"structure_string": "Hg1 Pb2 Cl2 O2\n1.0\n3.793555 -0.000033 1.099273\n1.483441 5.742755 1.975916\n-0.002546 -0.035937 7.104328\nHg Pb Cl O\n1 2 2 2\ndirect\n-0.000001 0.000001 0.000000 Hg\n0.819312 0.611087 0.750293 Pb\n0.180685 0.388912 0.249708 Pb\n0.430209 0.795525 0.344068 Cl\n0.569788 0.204475 0.655933 Cl\n0.193278 0.680279 0.933173 O\n0.806720 0.319719 0.066828 O\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.04516180774322018,
"volume": 154.99822415879402,
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"formula_full": "Hg1 Pb2 Cl2 O2",
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"formula_anonymous": "AB2C2D2",
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{
"id": "jvasp-52127",
"created_at": "2022-09-04T14:37:01.429477Z",
"updated_at": "2022-09-04T14:37:01.429505Z",
"structure_string": "Nb10 C7\n1.0\n6.356194 -0.004245 -0.003001\n7.935796 13.744925 0.056028\n3.174318 3.675878 2.599239\nNb C\n10 7\ndirect\n0.017384 0.207909 0.956354 Nb\n0.991042 0.804619 0.996406 Nb\n0.508957 0.395381 0.003595 Nb\n0.986692 0.600000 0.026567 Nb\n0.482616 0.207909 0.004102 Nb\n0.991042 0.395381 0.019500 Nb\n0.482617 0.992091 0.043648 Nb\n0.513308 0.600000 0.973435 Nb\n0.508958 0.804619 0.980501 Nb\n0.017385 0.992090 0.995899 Nb\n0.750000 0.801364 0.496590 C\n0.750000 0.600000 0.500001 C\n0.250001 0.802362 0.494095 C\n0.750000 0.398635 0.503412 C\n0.250000 0.397637 0.505906 C\n0.250000 0.200540 0.498651 C\n0.250001 0.999460 0.501350 C\n",
"nsites": 17,
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"elements": [
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"density": 7.4471948607220915,
"density_atomic": 0.07525296856951222,
"volume": 225.90470945072238,
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"formula_full": "Nb10 C7",
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"formula_anonymous": "A7B10",
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"spacegroup": 12
},
{
"id": "jvasp-29408",
"created_at": "2022-09-04T14:37:01.518937Z",
"updated_at": "2022-09-04T14:37:01.518959Z",
"structure_string": "Pb4 S2 O10\n1.0\n5.280860 0.000000 -2.181474\n-1.177806 6.383418 -2.851205\n-0.004608 0.054671 7.471468\nPb S O\n4 2 10\ndirect\n0.476157 0.726924 0.952317 Pb\n0.523842 0.273076 0.047683 Pb\n0.147881 0.109355 0.295760 Pb\n0.852118 0.890645 0.704240 Pb\n0.831314 0.343646 0.662630 S\n0.168685 0.656354 0.337370 S\n0.101232 0.427222 0.202464 O\n0.358041 0.752778 0.291449 O\n0.898767 0.572778 0.797536 O\n0.253047 -0.000000 0.000000 O\n0.715561 0.299562 0.431122 O\n0.066592 0.247222 0.708551 O\n0.284438 0.700438 0.568878 O\n0.641958 0.247222 0.708551 O\n0.933407 0.752778 0.291449 O\n0.746953 -0.000000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.0633006076545096,
"volume": 252.76218653898098,
"volume_molar": 9.513559163394506,
"formula_full": "Pb4 S2 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 12
},
{
"id": "jvasp-29642",
"created_at": "2022-09-04T14:37:01.532532Z",
"updated_at": "2022-09-04T14:37:01.532558Z",
"structure_string": "Mg2 Cl4\n1.0\n6.064337 1.783456 3.136456\n3.021527 6.026511 2.187438\n2.667421 0.010145 6.566110\nMg Cl\n2 4\ndirect\n0.500108 0.867833 0.867843 Mg\n0.499893 0.132166 0.132158 Mg\n0.976998 0.762393 0.760642 Cl\n0.023002 0.237607 0.239359 Cl\n0.500000 -0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.03646629645150415,
"volume": 164.53549123035538,
"volume_molar": 16.514264803415763,
"formula_full": "Mg2 Cl4",
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},
{
"id": "jvasp-106591",
"created_at": "2022-09-04T14:37:01.582703Z",
"updated_at": "2022-09-04T14:37:01.582717Z",
"structure_string": "Rb4 Mg2\n1.0\n7.223345 -0.155194 2.692069\n5.747059 4.378598 2.692069\n-0.086018 -0.028009 10.656426\nRb Mg\n4 2\ndirect\n0.171063 0.171063 0.867774 Rb\n0.828936 0.828938 0.132226 Rb\n0.516912 0.516913 0.305226 Rb\n0.483088 0.483088 0.694774 Rb\n0.201010 0.201010 0.454602 Mg\n0.798990 0.798991 0.545398 Mg\n",
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"volume": 347.7085146651734,
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"formula_full": "Rb4 Mg2",
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"spacegroup": 12
},
{
"id": "jvasp-8502",
"created_at": "2022-09-04T14:37:01.720771Z",
"updated_at": "2022-09-04T14:37:01.720797Z",
"structure_string": "Y4 Ga1 Co4\n1.0\n4.049938 0.000000 0.000000\n-2.024970 4.741300 -1.729089\n0.000000 -0.069511 8.871619\nY Ga Co\n4 1 4\ndirect\n0.253271 0.506542 0.660655 Y\n0.746729 0.493458 0.339345 Y\n0.609077 0.218154 0.884799 Y\n0.390924 0.781847 0.115201 Y\n0.500000 0.000000 0.500000 Ga\n0.961155 0.922309 0.646024 Co\n0.038845 0.077691 0.353976 Co\n0.906864 0.813727 0.879989 Co\n0.093137 0.186273 0.120011 Co\n",
"nsites": 9,
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{
"id": "jvasp-10681",
"created_at": "2022-09-04T14:37:01.745040Z",
"updated_at": "2022-09-04T14:37:01.745053Z",
"structure_string": "Rb2 Ag6 Te4\n1.0\n4.604422 -0.000000 -0.000000\n-2.302211 8.087983 -3.427332\n-0.000000 0.028146 9.214623\nRb Ag Te\n2 6 4\ndirect\n0.135624 0.271249 0.048914 Rb\n0.864375 0.728751 0.951086 Rb\n0.938417 0.876835 0.587798 Ag\n0.587240 0.174480 0.627253 Ag\n0.061583 0.123165 0.412202 Ag\n0.308501 0.617002 0.546057 Ag\n0.412760 0.825520 0.372747 Ag\n0.691499 0.382998 0.453943 Ag\n0.202222 0.404442 0.706769 Te\n0.479449 0.958899 0.780637 Te\n0.520551 0.041101 0.219363 Te\n0.797778 0.595558 0.293231 Te\n",
"nsites": 12,
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],
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"formula_full": "Rb2 Ag6 Te4",
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"spacegroup": 12
}
]
}