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{
"id": "jvasp-10083",
"created_at": "2022-09-04T14:38:09.046361Z",
"updated_at": "2022-09-04T14:38:09.046370Z",
"structure_string": "Li4 Al4 Se8\n1.0\n6.573855 0.000000 0.000000\n0.000000 6.871569 0.000000\n0.000000 0.000000 8.242735\nLi Al Se\n4 4 8\ndirect\n0.002291 0.586778 0.877690 Li\n0.502292 0.413222 0.122309 Li\n0.502292 0.913222 0.377690 Li\n0.002291 0.086778 0.622309 Li\n0.999595 0.574798 0.374075 Al\n0.499595 0.425202 0.625924 Al\n0.499595 0.925202 0.874075 Al\n0.999595 0.074798 0.125925 Al\n0.115871 0.907987 0.365985 Se\n0.615872 0.092013 0.634015 Se\n0.615872 0.592013 0.865984 Se\n0.115871 0.407987 0.134015 Se\n0.632043 0.567233 0.381529 Se\n0.132043 0.432767 0.618470 Se\n0.132043 0.932767 0.881529 Se\n0.632043 0.067233 0.118470 Se\n",
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"formula_full": "Li4 Al4 Se8",
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{
"id": "jvasp-28624",
"created_at": "2022-09-04T14:38:09.037639Z",
"updated_at": "2022-09-04T14:38:09.037665Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.408458 -0.000004 -0.000012\n-1.704233 2.951807 -0.000012\n-0.000120 -0.000211 36.382649\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666674 0.331082 Te\n0.333358 0.666704 0.709715 Te\n0.333334 0.666659 0.227443 Te\n0.333336 0.666660 0.606740 Te\n0.333324 0.666651 0.096601 Mo\n0.333336 0.666671 0.468789 Mo\n0.666680 0.333350 0.658270 Mo\n0.666666 0.333335 0.279295 W\n0.666661 0.333323 0.423503 Se\n0.666675 0.333354 0.514066 Se\n0.666654 0.333310 0.055380 S\n0.666659 0.333325 0.137868 S\n",
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"elements": [
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],
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"density": 5.462297288142487,
"density_atomic": 0.03278244328527598,
"volume": 366.04959232522253,
"volume_molar": 18.370018084359216,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 156
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{
"id": "jvasp-50004",
"created_at": "2022-09-04T14:38:09.037378Z",
"updated_at": "2022-09-04T14:38:09.037401Z",
"structure_string": "Li5 Ta1 O5\n1.0\n4.871638 2.005706 0.014662\n-4.871638 2.005706 -0.014662\n-1.876968 0.000000 5.505152\nLi Ta O\n5 1 5\ndirect\n0.285502 0.714500 0.652658 Li\n0.307957 0.692044 0.140099 Li\n-0.000000 0.000000 0.500000 Li\n0.692044 0.307958 0.859901 Li\n0.714500 0.285502 0.347342 Li\n0.000000 0.000000 0.000000 Ta\n0.146563 0.853439 0.825581 O\n0.157613 0.842389 0.318973 O\n0.500001 0.500001 0.000000 O\n0.842388 0.157613 0.681027 O\n0.853439 0.146563 0.174419 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Li-O-Ta",
"density": 4.558687200671205,
"density_atomic": 0.10214230972802528,
"volume": 107.69288485143662,
"volume_molar": 5.895833740234755,
"formula_full": "Li5 Ta1 O5",
"formula_reduced": "Li5TaO5",
"formula_anonymous": "AB5C5",
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"spacegroup": 12
},
{
"id": "jvasp-52095",
"created_at": "2022-09-04T14:38:09.036798Z",
"updated_at": "2022-09-04T14:38:09.036824Z",
"structure_string": "Ce4 B2 N5\n1.0\n3.419839 0.000000 0.875760\n1.622762 6.056894 0.778229\n0.001725 -0.007660 7.108373\nCe B N\n4 2 5\ndirect\n0.074630 0.196726 0.654015 Ce\n0.925371 0.803274 0.345984 Ce\n0.687620 0.738127 0.886637 Ce\n0.312382 0.261873 0.113363 Ce\n0.411621 0.567659 0.609099 B\n0.588380 0.432340 0.390901 B\n0.291686 0.812591 0.604038 N\n0.708316 0.187408 0.395961 N\n0.000000 0.000000 0.000000 N\n0.379593 0.439789 0.801025 N\n0.620408 0.560211 0.198975 N\n",
"nsites": 11,
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"elements": [
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"B",
"N"
],
"chemical_system": "B-Ce-N",
"density": 7.354436597587979,
"density_atomic": 0.07470777619458298,
"volume": 147.24036185134906,
"volume_molar": 8.06092895111053,
"formula_full": "Ce4 B2 N5",
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"formula_anonymous": "A2B4C5",
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"spacegroup": 12
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{
"id": "jvasp-46798",
"created_at": "2022-09-04T14:38:09.036206Z",
"updated_at": "2022-09-04T14:38:09.036237Z",
"structure_string": "Cr5 Si4 O14\n1.0\n5.626462 -0.012913 0.017015\n-2.047842 7.056960 0.013845\n-0.101498 -3.079653 7.144890\nCr Si O\n5 4 14\ndirect\n0.000000 0.000000 0.000000 Cr\n0.077050 0.396232 0.807587 Cr\n0.650866 0.588368 0.699440 Cr\n0.349134 0.411633 0.300561 Cr\n0.922951 0.603769 0.192415 Cr\n0.499615 0.231530 0.863271 Si\n0.777703 0.211394 0.392453 Si\n0.222297 0.788607 0.607549 Si\n0.500385 0.768472 0.136730 Si\n0.459420 0.992256 0.726585 O\n0.589707 0.637417 0.244007 O\n0.997990 0.782323 0.745867 O\n0.329126 0.588710 0.566795 O\n0.677832 0.777350 0.969565 O\n0.322169 0.222651 0.030436 O\n0.540580 0.007746 0.273417 O\n0.002010 0.217679 0.254134 O\n0.410293 0.362585 0.755994 O\n0.208493 0.645783 0.045528 O\n0.791508 0.354219 0.954473 O\n0.876170 0.208740 0.585035 O\n0.670874 0.411291 0.433206 O\n0.123830 0.791262 0.414966 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 3.4883069082293057,
"density_atomic": 0.0810248709735403,
"volume": 283.8634572773456,
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"formula_full": "Cr5 Si4 O14",
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"formula_anonymous": "A4B5C14",
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"spacegroup": 2
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{
"id": "jvasp-46182",
"created_at": "2022-09-04T14:38:09.032701Z",
"updated_at": "2022-09-04T14:38:09.032725Z",
"structure_string": "Li4 Ti1 Cr1 O6\n1.0\n5.010408 0.020341 -0.014461\n2.493313 4.352642 0.010844\n0.854776 1.447916 4.766019\nLi Ti Cr O\n4 1 1 6\ndirect\n0.486737 0.006604 0.999548 Li\n0.502622 0.498711 0.499516 Li\n0.185962 0.656979 0.999496 Li\n0.825207 0.337389 0.999517 Li\n0.835936 0.832050 0.499521 Ti\n0.166987 0.166517 0.499544 Cr\n0.497251 0.778204 0.731638 O\n0.497261 0.224572 0.267422 O\n0.151558 0.416289 0.726928 O\n0.151566 0.932172 0.272142 O\n0.859834 0.569462 0.271229 O\n0.859838 0.070714 0.727842 O\n",
"nsites": 12,
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"elements": [
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"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.583587281000543,
"density_atomic": 0.11580643558153146,
"volume": 103.6211842609698,
"volume_molar": 5.200177977812139,
"formula_full": "Li4 Ti1 Cr1 O6",
"formula_reduced": "Li4TiCrO6",
"formula_anonymous": "ABC4D6",
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"spacegroup": 5
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{
"id": "jvasp-4438",
"created_at": "2022-09-04T14:38:09.030598Z",
"updated_at": "2022-09-04T14:38:09.030626Z",
"structure_string": "Cr2 Si2 Te6\n1.0\n6.167613 -0.023153 5.033341\n2.375568 5.691814 5.033333\n-0.034886 -0.023138 7.960701\nCr Si Te\n2 2 6\ndirect\n0.974692 0.974692 0.974693 Cr\n0.306287 0.306287 0.306287 Cr\n0.585022 0.585022 0.585022 Si\n0.695977 0.695977 0.695977 Si\n0.919185 0.559865 0.192860 Te\n0.192860 0.919185 0.559865 Te\n0.559864 0.192859 0.919186 Te\n0.721117 0.088137 0.361786 Te\n0.088137 0.361786 0.721118 Te\n0.361786 0.721117 0.088137 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
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"density": 5.464034627489926,
"density_atomic": 0.03554384712594952,
"volume": 281.34264601592025,
"volume_molar": 16.942850160987252,
"formula_full": "Cr2 Si2 Te6",
"formula_reduced": "CrSiTe3",
"formula_anonymous": "ABC3",
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{
"id": "jvasp-36902",
"created_at": "2022-09-04T14:38:09.022303Z",
"updated_at": "2022-09-04T14:38:09.022331Z",
"structure_string": "Mn1 In1 F3\n1.0\n4.258869 -0.002405 -0.016794\n0.002805 4.258982 -0.007373\n0.018488 0.007467 4.259501\nMn In F\n1 1 3\ndirect\n0.489281 0.499220 0.496370 Mn\n0.994399 0.996163 0.989840 In\n0.484189 0.000007 0.502926 F\n0.987972 0.502282 0.502840 F\n0.484158 0.502328 0.998031 F\n",
"nsites": 5,
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"elements": [
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"In",
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"density": 4.873388934488207,
"density_atomic": 0.0647146014773506,
"volume": 77.26231616754906,
"volume_molar": 9.305690868092084,
"formula_full": "Mn1 In1 F3",
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},
{
"id": "jvasp-12538",
"created_at": "2022-09-04T14:38:09.017438Z",
"updated_at": "2022-09-04T14:38:09.017465Z",
"structure_string": "In2 Pb4 I10\n1.0\n7.969657 -0.000000 -4.041905\n-2.049899 7.701516 -4.041905\n-0.014835 -0.019301 9.848817\nIn Pb I\n2 4 10\ndirect\n0.250000 0.250000 0.500000 In\n0.750000 0.750000 0.500001 In\n0.160185 0.660185 0.000001 Pb\n0.839815 0.339815 0.000001 Pb\n0.660185 0.839815 0.000001 Pb\n0.339815 0.160185 0.000000 Pb\n0.797894 0.297894 0.284996 I\n0.202106 0.702107 0.715006 I\n0.487102 0.987102 0.284996 I\n0.512898 0.012899 0.715005 I\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.000001 I\n0.702106 0.512899 0.715006 I\n0.297893 0.487102 0.284996 I\n0.012898 0.202107 0.715005 I\n0.987102 0.797894 0.284996 I\n",
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"elements": [
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"volume": 603.2615827779272,
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"formula_full": "In2 Pb4 I10",
"formula_reduced": "InPb2I5",
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},
{
"id": "jvasp-44521",
"created_at": "2022-09-04T14:38:09.016542Z",
"updated_at": "2022-09-04T14:38:09.016570Z",
"structure_string": "Na6 Si2 Sb2 C2 O14\n1.0\n0.000000 5.101285 0.065533\n6.965473 0.000000 0.000000\n0.000000 -0.293989 -9.503617\nNa Si Sb C O\n6 2 2 2 14\ndirect\n0.783960 0.250000 0.096326 Na\n0.248068 0.001881 0.249975 Na\n0.248068 0.498119 0.249975 Na\n0.751931 0.501881 0.750026 Na\n0.751931 0.998119 0.750026 Na\n0.216039 0.750000 0.903675 Na\n0.720217 0.250000 0.407635 Si\n0.279782 0.750000 0.592366 Si\n0.246565 0.250000 0.635979 Sb\n0.753434 0.750000 0.364021 Sb\n0.723763 0.750000 0.049914 C\n0.276236 0.250000 0.950086 C\n0.507452 0.250000 0.899956 O\n0.188975 0.937570 0.682947 O\n0.188975 0.562429 0.682947 O\n0.603488 0.750000 0.582223 O\n0.854808 0.250000 0.572175 O\n0.145191 0.750000 0.427826 O\n0.247666 0.250000 0.084803 O\n0.811024 0.437570 0.317053 O\n0.811024 0.062429 0.317053 O\n0.492546 0.750000 0.100045 O\n0.933572 0.750000 0.134854 O\n0.066427 0.250000 0.865147 O\n0.396511 0.250000 0.417777 O\n0.752333 0.750000 0.915198 O\n",
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"formula_full": "Na6 Si2 Sb2 C2 O14",
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{
"id": "jvasp-44747",
"created_at": "2022-09-04T14:38:09.014954Z",
"updated_at": "2022-09-04T14:38:09.014989Z",
"structure_string": "Li4 Mg1 Co3 O8\n1.0\n-1.621484 2.498140 4.873401\n0.000000 2.978240 -4.873401\n-4.968775 1.507052 -2.425743\nLi Mg Co O\n4 1 3 8\ndirect\n0.500000 -0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 -0.000001 0.500000 Li\n0.000000 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.738532 0.477063 0.784405 O\n0.726815 0.975958 0.774898 O\n0.249144 0.498287 0.774898 O\n0.249144 0.975958 0.774898 O\n0.750856 0.024042 0.225102 O\n0.750856 0.501712 0.225102 O\n0.273185 0.024041 0.225102 O\n0.261468 0.522937 0.215595 O\n",
"nsites": 16,
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],
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"density": 4.475219642212464,
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"volume": 132.41501061929546,
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"formula_full": "Li4 Mg1 Co3 O8",
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"formula_anonymous": "AB3C4D8",
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"spacegroup": 166
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{
"id": "jvasp-20577",
"created_at": "2022-09-04T14:38:09.012154Z",
"updated_at": "2022-09-04T14:38:09.012185Z",
"structure_string": "Ce1 Pd3\n1.0\n4.156940 0.000000 -0.000000\n-0.000000 4.156940 -0.000000\n0.000000 0.000000 4.156940\nCe Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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],
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"volume": 71.83254742107538,
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"formula_full": "Ce1 Pd3",
"formula_reduced": "CePd3",
"formula_anonymous": "AB3",
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}
]
}