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{
"id": "jvasp-50155",
"created_at": "2022-09-04T14:37:13.565651Z",
"updated_at": "2022-09-04T14:37:13.565679Z",
"structure_string": "Cd2 Ag4 O8\n1.0\n-6.892728 0.000000 0.000000\n-3.446364 0.000000 6.303271\n3.446364 4.839070 0.000000\nCd Ag O\n2 4 8\ndirect\n0.875000 0.250000 0.250000 Cd\n0.125000 0.750000 0.750000 Cd\n0.496125 0.007752 0.250000 Ag\n0.746125 0.507752 0.750000 Ag\n0.253875 0.492248 0.250000 Ag\n0.503876 0.992248 0.750000 Ag\n0.917768 0.505573 0.163845 O\n0.740505 0.005573 0.663845 O\n0.746076 0.994427 0.163845 O\n0.576660 0.505573 0.336155 O\n0.253925 0.005573 0.836155 O\n0.423340 0.494427 0.663845 O\n0.259496 0.994427 0.336155 O\n0.082232 0.494427 0.836155 O\n",
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{
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"updated_at": "2022-09-04T14:37:13.577705Z",
"structure_string": "Ba3 Ti3 O8\n1.0\n5.768993 -0.054785 -0.069278\n-2.931942 4.968701 0.069278\n-0.084131 0.048572 7.011080\nBa Ti O\n3 3 8\ndirect\n0.001570 0.998430 0.001331 Ba\n0.331764 0.668235 0.665340 Ba\n0.666666 0.333333 0.333336 Ba\n0.984564 0.015433 0.517750 Ti\n0.348767 0.651232 0.148922 Ti\n0.666666 0.333333 0.833336 Ti\n0.001837 0.505809 0.006333 O\n0.166667 0.333333 0.333335 O\n0.494190 0.998162 0.006333 O\n0.666667 0.833332 0.333335 O\n0.331495 0.160857 0.660339 O\n0.500211 0.499788 0.993274 O\n0.839142 0.668503 0.660339 O\n0.833121 0.166877 0.673396 O\n",
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"volume": 199.80405874752043,
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"formula_full": "Ba3 Ti3 O8",
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"spacegroup": 12
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{
"id": "jvasp-58076",
"created_at": "2022-09-04T14:37:32.304945Z",
"updated_at": "2022-09-04T14:37:32.304959Z",
"structure_string": "Sr3 Co2 Cu2 S2 O5\n1.0\n3.846203 -0.000000 -0.000000\n-0.000000 3.846203 -0.000000\n-1.923101 -1.923101 13.397702\nSr Co Cu S O\n3 2 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.638621 0.638621 0.277243 Sr\n0.361378 0.361378 0.722757 Sr\n0.069528 0.069528 0.139055 Co\n0.930472 0.930472 0.860945 Co\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.195635 0.195635 0.391270 S\n0.804364 0.804364 0.608729 S\n0.078524 0.578524 0.157048 O\n0.578524 0.078524 0.157048 O\n0.921475 0.421476 0.842951 O\n0.421476 0.921475 0.842951 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Cu-O-S-Sr",
"density": 5.46217484569786,
"density_atomic": 0.07063717423179841,
"volume": 198.19592377886607,
"volume_molar": 8.525455364675448,
"formula_full": "Sr3 Co2 Cu2 S2 O5",
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"formula_anonymous": "A2B2C2D3E5",
"energy_above_hull": 1.633342795,
"spacegroup": 139
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{
"id": "jvasp-9955",
"created_at": "2022-09-04T14:37:17.655159Z",
"updated_at": "2022-09-04T14:37:17.655181Z",
"structure_string": "Zn2 Mo4 O8\n1.0\n2.799445 -0.000000 0.000000\n-1.399723 4.856604 -0.000000\n0.000000 -0.000000 10.521826\nZn Mo O\n2 4 8\ndirect\n0.420490 0.840978 0.750000 Zn\n0.579512 0.159021 0.250000 Zn\n0.842664 0.685324 0.061418 Mo\n0.157338 0.314676 0.938582 Mo\n0.842664 0.685324 0.438582 Mo\n0.157338 0.314676 0.561418 Mo\n0.199130 0.398260 0.369832 O\n0.800872 0.601739 0.630168 O\n0.800872 0.601739 0.869832 O\n0.199130 0.398260 0.130168 O\n0.928880 0.857755 0.250000 O\n0.071122 0.142244 0.750000 O\n0.500001 0.000000 0.000000 O\n0.500001 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"density": 7.458920144116958,
"density_atomic": 0.09786610125880232,
"volume": 143.0525975789886,
"volume_molar": 6.153449133602177,
"formula_full": "Zn2 Mo4 O8",
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"spacegroup": 63
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{
"id": "jvasp-10948",
"created_at": "2022-09-04T14:37:14.090678Z",
"updated_at": "2022-09-04T14:37:14.090700Z",
"structure_string": "Y2 Cr3 O9\n1.0\n3.719888 0.000000 0.000000\n0.000000 3.719888 -0.000000\n0.000000 0.000000 11.290796\nY Cr O\n2 3 9\ndirect\n0.000000 0.000000 0.187046 Y\n0.000000 0.000000 0.812954 Y\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.652082 Cr\n0.500000 0.500000 0.347919 Cr\n0.500000 0.500000 0.167869 O\n0.500000 0.500000 0.832132 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.677837 O\n0.000000 0.500000 0.322163 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.677837 O\n0.500000 0.000000 0.322163 O\n",
"nsites": 14,
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"elements": [
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"density": 5.078156085675106,
"density_atomic": 0.08960737325967295,
"volume": 156.2371431135409,
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"formula_full": "Y2 Cr3 O9",
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"formula_anonymous": "A2B3C9",
"energy_above_hull": 3.512643185714285,
"spacegroup": 123
},
{
"id": "jvasp-35126",
"created_at": "2022-09-04T14:37:31.710365Z",
"updated_at": "2022-09-04T14:37:31.710380Z",
"structure_string": "Ca4 Ge2 O8\n1.0\n2.882366 -4.992403 0.000000\n2.882366 4.992403 -0.000000\n0.000000 0.000000 6.859932\nCa Ge O\n4 2 8\ndirect\n0.666668 0.333334 0.631809 Ca\n0.333334 0.666668 0.368191 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.186267 Ge\n0.333334 0.666668 0.813733 Ge\n0.666668 0.333334 0.935554 O\n0.333334 0.666668 0.064446 O\n0.344407 0.172204 0.296219 O\n0.827797 0.172204 0.296219 O\n0.827798 0.655595 0.296219 O\n0.655595 0.827798 0.703781 O\n0.172204 0.827797 0.703781 O\n0.172204 0.344407 0.703781 O\n",
"nsites": 14,
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"elements": [
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"density": 3.6468422881361326,
"density_atomic": 0.07091195642946128,
"volume": 197.42791913979008,
"volume_molar": 8.492419421526527,
"formula_full": "Ca4 Ge2 O8",
"formula_reduced": "Ca2GeO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.1875486842857144,
"spacegroup": 164
},
{
"id": "jvasp-9960",
"created_at": "2022-09-04T14:37:18.597217Z",
"updated_at": "2022-09-04T14:37:18.597236Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n3.077340 0.000000 0.000000\n-1.538670 4.933619 0.000000\n0.000000 -0.000000 9.797948\nCa Mn O\n2 4 8\ndirect\n0.391406 0.782812 0.750000 Ca\n0.608594 0.217188 0.250000 Ca\n0.865338 0.730677 0.068276 Mn\n0.134662 0.269323 0.931724 Mn\n0.865338 0.730677 0.431724 Mn\n0.134662 0.269323 0.568277 Mn\n0.228054 0.456108 0.393658 O\n0.771946 0.543892 0.606343 O\n0.771946 0.543892 0.893658 O\n0.228054 0.456108 0.106342 O\n0.936225 0.872449 0.250000 O\n0.063775 0.127551 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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],
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"density": 4.776596920813748,
"density_atomic": 0.09411347633946969,
"volume": 148.75659198372023,
"volume_molar": 6.3988081135989345,
"formula_full": "Ca2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-10139",
"created_at": "2022-09-04T14:37:08.862386Z",
"updated_at": "2022-09-04T14:37:08.862407Z",
"structure_string": "K4 Cd4 O6\n1.0\n0.000000 6.477876 0.014232\n6.604627 0.000000 0.000000\n0.000000 -3.225012 -6.059620\nK Cd O\n4 4 6\ndirect\n0.847217 0.344140 0.094514 K\n0.847217 0.155861 0.594513 K\n0.152784 0.655861 0.905487 K\n0.152784 0.844140 0.405487 K\n0.341268 0.128913 0.081365 Cd\n0.341268 0.371087 0.581365 Cd\n0.658734 0.871087 0.918636 Cd\n0.658733 0.628914 0.418636 Cd\n0.000000 0.500000 0.500000 O\n0.641451 0.590968 0.740170 O\n0.358550 0.090968 0.759830 O\n0.358550 0.409032 0.259830 O\n0.000000 0.000000 0.000000 O\n0.641451 0.909033 0.240170 O\n",
"nsites": 14,
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"density": 4.501826872636947,
"density_atomic": 0.054064205985233184,
"volume": 258.95136615571283,
"volume_molar": 11.138868407028593,
"formula_full": "K4 Cd4 O6",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-9592",
"created_at": "2022-09-04T14:37:32.674309Z",
"updated_at": "2022-09-04T14:37:32.674337Z",
"structure_string": "Tm4 Cd2 S8\n1.0\n6.817070 -0.000000 3.935837\n2.272357 6.427195 3.935837\n-0.000000 -0.000000 7.871675\nTm Cd S\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.125000 0.125000 0.125000 Cd\n0.875000 0.875001 0.875000 Cd\n0.741945 0.741946 0.741945 S\n0.258055 0.258055 0.725834 S\n0.258055 0.725835 0.258055 S\n0.725835 0.258055 0.258055 S\n0.741945 0.274166 0.741945 S\n0.274166 0.741946 0.741945 S\n0.258055 0.258055 0.258055 S\n0.741945 0.741946 0.274165 S\n",
"nsites": 14,
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],
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"density": 5.570903864117706,
"density_atomic": 0.040592112235354555,
"volume": 344.8945922997918,
"volume_molar": 14.835741301372558,
"formula_full": "Tm4 Cd2 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-10362",
"created_at": "2022-09-04T14:37:17.590135Z",
"updated_at": "2022-09-04T14:37:17.590153Z",
"structure_string": "Mo4 O10\n1.0\n11.906628 0.000000 0.000000\n0.000000 5.022069 -1.909168\n0.000000 -0.000000 3.818337\nMo O\n4 10\ndirect\n0.149433 0.882207 0.941103 Mo\n0.350567 0.117793 0.558898 Mo\n0.649433 0.117793 0.558898 Mo\n0.850567 0.882207 0.941103 Mo\n0.000000 -0.000805 -0.000401 O\n0.134291 0.549821 0.774911 O\n0.186009 0.978041 0.489020 O\n0.313991 0.021957 0.010979 O\n0.365709 0.450179 0.725090 O\n0.500000 0.000805 0.500402 O\n0.634291 0.450179 0.725090 O\n0.865709 0.549821 0.774911 O\n0.686009 0.021957 0.010979 O\n0.813991 0.978041 0.489020 O\n",
"nsites": 14,
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"elements": [
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"formula_full": "Mo4 O10",
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"spacegroup": 63
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{
"id": "jvasp-11333",
"created_at": "2022-09-04T14:37:13.463053Z",
"updated_at": "2022-09-04T14:37:13.463074Z",
"structure_string": "Mn2 Zn2 F10\n1.0\n5.132387 -0.026581 -0.034404\n-1.847515 5.095459 -0.076398\n-2.164922 -2.305402 6.904179\nMn Zn F\n2 2 10\ndirect\n0.997014 -0.000607 -0.000814 Mn\n0.496996 -0.000619 0.499175 Mn\n0.791300 0.518250 0.259274 Zn\n0.202698 0.480515 0.739084 Zn\n0.885317 0.165092 0.768657 F\n0.108641 0.833665 0.229678 F\n0.338222 0.215685 0.615690 F\n0.001103 0.713256 0.824718 F\n0.595426 0.759211 0.953407 F\n0.260308 0.693648 0.549230 F\n0.398570 0.239585 0.044922 F\n0.733622 0.305113 0.449099 F\n0.992899 0.285520 0.173647 F\n0.655763 0.783082 0.382655 F\n",
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],
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"volume": 178.78370912903537,
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"formula_full": "Mn2 Zn2 F10",
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"formula_anonymous": "ABC5",
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"spacegroup": 2
},
{
"id": "jvasp-21838",
"created_at": "2022-09-04T14:37:32.970171Z",
"updated_at": "2022-09-04T14:37:32.970200Z",
"structure_string": "Ba6 Cr2 N6\n1.0\n4.124857 -7.144461 0.000000\n4.124857 7.144461 0.000000\n0.000000 -0.000000 5.533085\nBa Cr N\n6 2 6\ndirect\n0.638904 0.913990 0.250000 Ba\n0.913990 0.275088 0.749999 Ba\n0.724913 0.638903 0.749999 Ba\n0.275088 0.361097 0.250000 Ba\n0.086011 0.724912 0.250000 Ba\n0.361097 0.086010 0.749999 Ba\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.749999 Cr\n0.550072 0.868243 0.749999 N\n0.868242 0.318172 0.250000 N\n0.681829 0.550071 0.250000 N\n0.318171 0.449929 0.749999 N\n0.131758 0.681829 0.749999 N\n0.449929 0.131758 0.250000 N\n",
"nsites": 14,
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],
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"volume": 326.1187015952685,
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"formula_full": "Ba6 Cr2 N6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 176
}
]
}