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{
"id": "jvasp-112774",
"created_at": "2022-09-04T14:38:43.765819Z",
"updated_at": "2022-09-04T14:38:43.765836Z",
"structure_string": "Li4 Cr2 P2 O8 F2\n1.0\n4.984482 0.006265 -1.538137\n-0.896914 5.183784 -1.659201\n-0.002414 0.002832 7.466817\nLi Cr P O F\n4 2 2 8 2\ndirect\n0.114745 0.534973 0.094609 Li\n0.525276 0.217902 0.854814 Li\n0.501439 0.884130 0.468266 Li\n0.754075 0.445285 0.644720 Li\n-0.001394 0.004056 0.022133 Cr\n0.008228 0.995427 0.510246 Cr\n0.641330 0.329353 0.253129 P\n0.365354 0.682554 0.794940 P\n0.349357 0.262256 0.094720 O\n0.685774 0.596142 0.412046 O\n0.641313 0.784746 0.963286 O\n0.837316 0.320641 0.128664 O\n0.690907 0.132122 0.364812 O\n0.373404 0.406173 0.669504 O\n0.323436 0.871892 0.672662 O\n0.121167 0.676240 0.877013 O\n0.838085 0.134749 0.724002 F\n0.158079 0.852984 0.291847 F\n",
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{
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"structure_string": "Rb2 Li14 Si4 O16\n1.0\n5.889986 -0.000000 -2.394278\n-0.025738 7.768024 -0.063317\n-0.002244 0.003471 8.436375\nRb Li Si O\n2 14 4 16\ndirect\n0.755497 0.531989 0.510993 Rb\n0.244504 0.468011 0.489006 Rb\n0.000000 0.000000 0.000000 Li\n0.643820 0.865673 0.287638 Li\n0.072335 0.865632 0.631640 Li\n0.559307 0.865632 0.631640 Li\n0.356181 0.134327 0.712361 Li\n0.440695 0.134368 0.368359 Li\n0.500000 0.000000 -0.000000 Li\n0.933007 0.709164 0.866012 Li\n0.676486 0.367242 0.860710 Li\n0.927666 0.134368 0.368359 Li\n0.066994 0.290836 0.133987 Li\n0.815775 0.632757 0.139290 Li\n0.184226 0.367242 0.860710 Li\n0.323515 0.632757 0.139290 Li\n0.852651 0.139236 0.705299 Si\n0.147350 0.860763 0.294700 Si\n0.429605 0.705670 0.859207 Si\n0.570396 0.294329 0.140792 Si\n0.978307 0.804949 0.394382 O\n0.182457 0.604646 0.802033 O\n0.380423 0.395353 0.197966 O\n0.616223 0.102142 0.232446 O\n0.817544 0.395353 0.197966 O\n0.416077 0.804949 0.394382 O\n0.583924 0.195050 0.605617 O\n0.871960 0.929529 0.743918 O\n0.383778 0.897857 0.767554 O\n0.021694 0.195050 0.605617 O\n0.533576 0.748626 0.067150 O\n0.052145 0.763539 0.104289 O\n0.619579 0.604646 0.802033 O\n0.128041 0.070471 0.256081 O\n0.947857 0.236461 0.895710 O\n0.466425 0.251373 0.932849 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Li-O-Rb-Si",
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"density_atomic": 0.09327538858637299,
"volume": 385.95390001151276,
"volume_molar": 6.456301979834155,
"formula_full": "Rb2 Li14 Si4 O16",
"formula_reduced": "RbLi7(SiO4)2",
"formula_anonymous": "AB2C7D8",
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{
"id": "jvasp-9663",
"created_at": "2022-09-04T14:37:28.589641Z",
"updated_at": "2022-09-04T14:37:28.589659Z",
"structure_string": "Y2 Co4 O8\n1.0\n5.002899 0.104473 -2.478788\n-1.345943 4.800947 -2.514521\n-0.032436 0.003638 6.225131\nY Co O\n2 4 8\ndirect\n0.874999 0.124999 0.749997 Y\n0.125001 0.875002 0.250002 Y\n0.500000 -0.000000 -0.000000 Co\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500001 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.713865 0.526507 0.850315 O\n0.136450 0.823810 0.850316 O\n0.286135 0.473493 0.149684 O\n0.863550 0.176190 0.149684 O\n0.526494 0.136432 0.350311 O\n0.823818 0.713879 0.350312 O\n0.176182 0.286121 0.649688 O\n0.473506 0.863569 0.649688 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.991988327274911,
"density_atomic": 0.09328667478666595,
"volume": 150.07502445570188,
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"formula_full": "Y2 Co4 O8",
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{
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"created_at": "2022-09-04T14:35:49.497614Z",
"updated_at": "2022-09-04T14:35:49.497635Z",
"structure_string": "Be2 Zn1 Cr1\n1.0\n-1.964233 1.964233 2.778306\n1.964233 -1.964233 2.778306\n1.964233 1.964233 -2.778306\nBe Zn Cr\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.500001 0.500001 0.000000 Be\n0.749999 0.250000 0.499999 Zn\n0.250000 0.749999 0.499999 Cr\n",
"nsites": 4,
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"elements": [
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],
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},
{
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"created_at": "2022-09-04T14:37:33.188031Z",
"updated_at": "2022-09-04T14:37:33.188046Z",
"structure_string": "Ni2 F6\n1.0\n4.249290 0.027713 2.917849\n1.550544 3.956394 2.917849\n0.040343 0.027713 5.154482\nNi F\n2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500001 Ni\n0.610785 0.244077 0.898817 F\n0.898815 0.610784 0.244080 F\n0.244078 0.898814 0.610787 F\n0.389214 0.755921 0.101185 F\n0.101184 0.389214 0.755922 F\n0.755922 0.101183 0.389215 F\n",
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"volume": 85.75427787543912,
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"formula_full": "Ni2 F6",
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"spacegroup": 167
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{
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"created_at": "2022-09-04T14:36:58.073732Z",
"updated_at": "2022-09-04T14:36:58.073754Z",
"structure_string": "Nb1 B4 Mo3\n1.0\n4.595902 -0.001881 0.000000\n-3.474844 3.007953 0.000000\n0.000000 0.000000 6.206082\nNb B Mo\n1 4 3\ndirect\n0.852711 0.147289 -0.000000 Nb\n0.559304 0.440696 -0.000000 B\n0.559234 0.440765 0.500000 B\n0.442401 0.557598 0.252644 B\n0.442401 0.557598 0.747355 B\n0.854846 0.145154 0.500000 Mo\n0.144550 0.855449 0.254036 Mo\n0.144550 0.855449 0.745963 Mo\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.209764209570778,
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"volume": 85.75390974694687,
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"formula_full": "Nb1 B4 Mo3",
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},
{
"id": "jvasp-42749",
"created_at": "2022-09-04T14:36:09.860944Z",
"updated_at": "2022-09-04T14:36:09.860974Z",
"structure_string": "Mn6 O6 F6\n1.0\n4.536184 0.000000 0.000000\n0.000000 4.547790 0.000000\n0.000000 0.000000 9.352842\nMn O F\n6 6 6\ndirect\n0.281632 0.021652 0.166313 Mn\n0.281632 0.021652 0.833687 Mn\n0.228478 0.943318 0.500000 Mn\n0.718367 0.521652 0.333687 Mn\n0.771521 0.443318 0.000000 Mn\n0.718367 0.521652 0.666313 Mn\n0.094024 0.191725 0.000000 O\n0.574937 0.308835 0.828759 O\n0.574937 0.308835 0.171241 O\n0.905976 0.691725 0.500000 O\n0.425062 0.808835 0.328759 O\n0.425062 0.808835 0.671241 O\n0.504055 0.775898 0.000000 F\n0.981238 0.714042 0.158950 F\n0.981238 0.714042 0.841050 F\n0.495944 0.275898 0.500000 F\n0.018761 0.214042 0.658950 F\n0.018761 0.214042 0.341050 F\n",
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"formula_full": "Mn6 O6 F6",
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"spacegroup": 31
},
{
"id": "jvasp-10911",
"created_at": "2022-09-04T14:37:11.935441Z",
"updated_at": "2022-09-04T14:37:11.935466Z",
"structure_string": "Ca1 Co2 Si4 O12\n1.0\n5.125269 0.050984 1.083489\n1.281083 6.244114 0.591293\n0.115254 -0.013010 6.400492\nCa Co Si O\n1 2 4 12\ndirect\n0.750000 0.301823 0.698177 Ca\n0.249999 0.083073 0.916927 Co\n0.749999 0.912100 0.087898 Co\n0.279404 0.195548 0.383934 Si\n0.220595 0.616064 0.804451 Si\n0.767187 0.393139 0.201348 Si\n0.732813 0.798651 0.606861 Si\n0.634637 0.970739 0.806560 O\n0.865364 0.193438 0.029259 O\n0.707474 0.624205 0.082907 O\n0.792525 0.917091 0.375794 O\n0.314104 0.372415 0.900209 O\n0.502412 0.654559 0.640160 O\n-0.002413 0.359840 0.345439 O\n0.372346 0.029200 0.185654 O\n0.994928 0.621783 0.661218 O\n0.505070 0.338782 0.378216 O\n0.185895 0.099790 0.627584 O\n0.127653 0.814345 0.970800 O\n",
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"elements": [
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],
"chemical_system": "Ca-Co-O-Si",
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"density_atomic": 0.09329251897574883,
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"formula_full": "Ca1 Co2 Si4 O12",
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{
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"created_at": "2022-09-04T14:36:33.457840Z",
"updated_at": "2022-09-04T14:36:33.457868Z",
"structure_string": "Ga1 Fe3 N1\n1.0\n3.770281 0.000000 -0.000000\n-0.000000 3.770281 0.000000\n0.000000 0.000000 3.770281\nGa Fe N\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"formula_full": "Ga1 Fe3 N1",
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"spacegroup": 221
},
{
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"created_at": "2022-09-04T14:37:52.759567Z",
"updated_at": "2022-09-04T14:37:52.759586Z",
"structure_string": "Re4 O8\n1.0\n4.634638 0.000000 0.000000\n-0.000000 4.870994 0.000000\n0.000000 0.000000 5.697624\nRe O\n4 8\ndirect\n0.250000 0.500000 0.607949 Re\n0.750000 0.000000 0.892050 Re\n0.750000 0.500000 0.392051 Re\n0.250000 0.000000 0.107949 Re\n0.590986 0.240777 0.639882 O\n0.090985 0.259223 0.860117 O\n0.409015 0.740776 0.860117 O\n0.909015 0.759222 0.639882 O\n0.090985 0.240777 0.360117 O\n0.590986 0.259223 0.139882 O\n0.909015 0.740776 0.139882 O\n0.409015 0.759222 0.360117 O\n",
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"formula_full": "Re4 O8",
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"spacegroup": 60
},
{
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"created_at": "2022-09-04T14:37:02.167922Z",
"updated_at": "2022-09-04T14:37:02.167943Z",
"structure_string": "Li4 Ti2 B4 O12\n1.0\n5.045857 -0.090064 -0.007278\n0.159476 5.902750 -0.061539\n0.351706 1.951663 7.892020\nLi Ti B O\n4 2 4 12\ndirect\n0.336014 0.676449 0.606739 Li\n0.170294 0.490607 0.203697 Li\n0.860242 0.488752 0.784776 Li\n0.694526 0.302919 0.381720 Li\n0.360895 -0.001470 0.245201 Ti\n0.669656 -0.019168 0.743251 Ti\n0.849244 0.831500 0.434682 B\n0.363786 0.307146 0.898592 B\n0.666763 0.672224 0.089860 B\n0.181303 0.147859 0.553771 B\n0.909924 0.170526 0.582691 O\n0.302656 0.248794 0.401452 O\n0.807373 0.538510 0.208403 O\n0.613572 0.214471 0.860799 O\n0.416979 0.764896 0.127650 O\n0.319360 -0.008189 0.677916 O\n0.727888 0.730566 0.586999 O\n0.120626 0.808840 0.405757 O\n0.747753 0.728556 0.917334 O\n0.282806 0.250811 0.071119 O\n0.223171 0.440856 0.780053 O\n0.711194 0.987549 0.310534 O\n",
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],
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"formula_full": "Li4 Ti2 B4 O12",
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},
{
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"created_at": "2022-09-04T14:37:00.886459Z",
"updated_at": "2022-09-04T14:37:00.886476Z",
"structure_string": "Mn1 O2\n1.0\n2.689531 -0.043351 3.936861\n1.184434 2.415071 3.936861\n-0.070809 -0.043351 4.767331\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.262342 0.262340 0.262341 O\n0.737660 0.737658 0.737660 O\n",
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"volume": 32.152739384307125,
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"formula_full": "Mn1 O2",
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}
]
}