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{
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{
"id": "jvasp-113159",
"created_at": "2022-09-04T14:38:46.615223Z",
"updated_at": "2022-09-04T14:38:46.615253Z",
"structure_string": "Li2 Mn2 P4 H2 O14\n1.0\n5.789994 -0.033915 2.256884\n-1.298524 6.987952 1.097152\n-0.015153 -0.185491 6.420327\nLi Mn P H O\n2 2 4 2 14\ndirect\n0.399158 0.109120 0.172741 Li\n0.600842 0.890879 0.827258 Li\n0.273827 0.311631 0.714173 Mn\n0.726173 0.688367 0.285827 Mn\n0.245384 0.674855 0.313488 P\n0.754616 0.325143 0.686511 P\n0.880445 0.138127 0.285105 P\n0.119556 0.861873 0.714895 P\n0.205306 0.685085 0.959113 H\n0.794694 0.314913 0.040887 H\n0.923094 0.258024 0.464828 O\n0.076905 0.741975 0.535171 O\n0.298147 0.762008 0.794634 O\n0.701855 0.237991 0.205365 O\n0.635504 0.483644 0.616066 O\n0.364496 0.516354 0.383935 O\n0.926637 0.385069 0.799036 O\n0.436206 0.843165 0.170654 O\n0.881989 0.833120 0.907550 O\n0.118009 0.166878 0.092451 O\n0.234689 0.062348 0.587318 O\n0.073362 0.614930 0.200964 O\n0.563796 0.156836 0.829345 O\n0.765312 0.937651 0.412681 O\n",
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{
"id": "jvasp-34180",
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],
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"density_atomic": 0.09179864916207778,
"volume": 130.72087780739616,
"volume_molar": 6.560162720224166,
"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-52120",
"created_at": "2022-09-04T14:37:09.030071Z",
"updated_at": "2022-09-04T14:37:09.030104Z",
"structure_string": "Mn2 P2 O8\n1.0\n4.676605 0.002362 -0.000000\n1.684086 4.362854 -0.000000\n0.000000 -0.000000 6.408085\nMn P O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.349056 0.349055 0.250001 P\n0.650943 0.650944 0.750002 P\n0.708165 0.224238 0.250001 O\n0.760480 0.760481 0.549934 O\n0.239519 0.239519 0.049934 O\n0.239519 0.239519 0.450066 O\n0.775760 0.291834 0.750002 O\n0.291836 0.775759 0.750002 O\n0.760480 0.760481 0.950067 O\n0.224240 0.708163 0.250001 O\n",
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"elements": [
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],
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"volume": 130.72087780739616,
"volume_molar": 6.560162720224166,
"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-119372",
"created_at": "2022-09-04T14:38:49.368343Z",
"updated_at": "2022-09-04T14:38:49.368368Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.822957 -0.000000 0.000000\n0.000000 6.535723 0.000000\n-0.000000 -0.000000 9.676352\nLi Co Si O\n4 4 4 16\ndirect\n0.427180 0.782096 0.630868 Li\n0.572821 0.282097 0.869132 Li\n0.072821 0.217903 0.130868 Li\n0.927180 0.717903 0.369132 Li\n0.013986 0.058568 0.513401 Co\n0.986015 0.558568 0.986599 Co\n0.486014 0.941431 0.013401 Co\n0.513986 0.441432 0.486599 Co\n0.442542 0.016927 0.345701 Si\n0.557459 0.516927 0.154299 Si\n0.057459 0.983073 0.845701 Si\n0.942542 0.483073 0.654299 Si\n0.776486 0.001176 0.362898 O\n0.655271 0.514512 0.315527 O\n0.344729 0.014512 0.184473 O\n0.223515 0.501175 0.137102 O\n0.701031 0.728052 0.083268 O\n0.736201 0.349252 0.062520 O\n0.236200 0.150748 0.937480 O\n0.798970 0.271947 0.583268 O\n0.723515 -0.001176 0.862898 O\n0.844730 0.485488 0.815527 O\n0.155271 0.985487 0.684472 O\n0.276486 0.498824 0.637102 O\n0.298970 0.228053 0.416732 O\n0.763800 0.650748 0.562519 O\n0.201031 0.771947 0.916732 O\n0.263800 0.849251 0.437480 O\n",
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],
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"formula_full": "Li4 Co4 Si4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 19
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{
"id": "jvasp-15677",
"created_at": "2022-09-04T14:35:42.934217Z",
"updated_at": "2022-09-04T14:35:42.934238Z",
"structure_string": "Dy1 Ni2 B2 C1\n1.0\n3.384275 -0.000000 -1.080728\n-0.345117 3.366632 -1.080728\n-0.026760 -0.029643 5.755460\nDy Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.250000 0.750000 0.500000 Ni\n0.750001 0.250000 0.500000 Ni\n0.356614 0.356615 0.713228 B\n0.643386 0.643386 0.286771 B\n0.500000 0.500000 -0.000000 C\n",
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"elements": [
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],
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"formula_full": "Dy1 Ni2 B2 C1",
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"spacegroup": 139
},
{
"id": "jvasp-1240",
"created_at": "2022-09-04T14:37:01.943094Z",
"updated_at": "2022-09-04T14:37:01.943109Z",
"structure_string": "Li2 Nb2 O6\n1.0\n4.593678 0.012360 3.134673\n1.662398 4.282344 3.134673\n0.018004 0.012360 5.561272\nLi Nb O\n2 2 6\ndirect\n0.281433 0.281433 0.281433 Li\n0.781433 0.781432 0.781432 Li\n0.000245 0.000245 0.000245 Nb\n0.500245 0.500244 0.500244 Nb\n0.103766 0.368651 0.719504 O\n0.719504 0.103766 0.368651 O\n0.368652 0.719504 0.103766 O\n0.868652 0.603766 0.219504 O\n0.219505 0.868650 0.603766 O\n0.603766 0.219504 0.868651 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.507506209410453,
"density_atomic": 0.09180131350231932,
"volume": 108.93090325714516,
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"formula_full": "Li2 Nb2 O6",
"formula_reduced": "LiNbO3",
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},
{
"id": "jvasp-50751",
"created_at": "2022-09-04T14:37:29.583740Z",
"updated_at": "2022-09-04T14:37:29.583761Z",
"structure_string": "Li1 Cu2 P1 O4\n1.0\n-4.670818 0.086231 0.000000\n2.290514 2.141243 4.272122\n-0.089789 4.368717 0.000000\nLi Cu P O\n1 2 1 4\ndirect\n0.251770 0.503538 0.248231 Li\n0.736336 0.472670 0.763665 Cu\n0.546770 0.093539 0.453231 Cu\n-0.010502 -0.021003 0.010502 P\n0.924126 0.201997 0.119598 O\n0.277871 0.201997 0.678405 O\n0.679690 0.773631 0.930840 O\n0.093944 0.773631 0.295529 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.363823398867513,
"density_atomic": 0.0918045701464619,
"volume": 87.14163126342262,
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"formula_full": "Li1 Cu2 P1 O4",
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},
{
"id": "jvasp-100159",
"created_at": "2022-09-04T14:36:39.485371Z",
"updated_at": "2022-09-04T14:36:39.485401Z",
"structure_string": "Co1 Ni3\n1.0\n3.518811 0.000000 0.000000\n0.000000 3.518811 -0.000000\n-0.000000 -0.000000 3.518811\nCo Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
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},
{
"id": "jvasp-30280",
"created_at": "2022-09-04T14:37:06.093291Z",
"updated_at": "2022-09-04T14:37:06.093304Z",
"structure_string": "Co3 Te1 O8\n1.0\n1.671766 -2.545792 -4.978247\n1.671766 -5.591421 -0.000000\n-3.067445 -3.962758 -2.424366\nCo Te O\n3 1 8\ndirect\n0.500001 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.500001 0.500000 -0.000001 Co\n0.000000 0.000000 0.000000 Te\n0.245550 0.245549 0.779371 O\n0.729531 0.245549 0.779371 O\n0.245550 0.729530 0.779371 O\n0.732880 0.732879 0.801364 O\n0.267121 0.267121 0.198636 O\n0.754451 0.270470 0.220629 O\n0.270471 0.754450 0.220629 O\n0.754451 0.754450 0.220628 O\n",
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"formula_full": "Co3 Te1 O8",
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"spacegroup": 166
},
{
"id": "jvasp-92338",
"created_at": "2022-09-04T14:36:20.374819Z",
"updated_at": "2022-09-04T14:36:20.374835Z",
"structure_string": "Ca1 Cu1 O3\n1.0\n3.790435 -0.000000 -0.000000\n0.000000 3.790435 0.000000\n0.000000 0.000000 3.790435\nCa Cu O\n1 1 3\ndirect\n0.500001 0.500001 0.500001 Ca\n0.000000 0.000000 0.000000 Cu\n0.500001 0.000000 0.000000 O\n0.000000 0.500001 0.000000 O\n0.000000 0.000000 0.500001 O\n",
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},
{
"id": "jvasp-88512",
"created_at": "2022-09-04T14:35:46.315073Z",
"updated_at": "2022-09-04T14:35:46.315102Z",
"structure_string": "Nb8 Fe4 O24\n1.0\n5.066962 -0.000000 0.000000\n-0.000000 5.627102 0.000000\n0.000000 0.000000 13.751896\nNb Fe O\n8 4 24\ndirect\n0.721965 0.183988 0.844457 Nb\n0.278034 0.816012 0.155543 Nb\n0.778034 0.683988 0.344457 Nb\n0.221965 0.816012 0.844457 Nb\n0.221965 0.316012 0.655543 Nb\n0.278034 0.316012 0.344457 Nb\n0.778034 0.183988 0.155543 Nb\n0.721965 0.683988 0.655543 Nb\n0.750000 0.136921 0.500000 Fe\n0.250000 0.863078 0.500000 Fe\n0.750000 0.636921 0.000000 Fe\n0.250000 0.363079 0.000000 Fe\n0.391566 0.118011 0.913037 O\n0.075993 0.615514 0.072103 O\n0.575993 0.884485 0.427897 O\n0.424006 0.615514 0.927897 O\n0.924006 0.884485 0.572103 O\n0.891565 0.381988 0.586963 O\n0.946014 0.387502 0.256956 O\n0.108434 0.618011 0.413037 O\n0.446015 0.112498 0.243044 O\n0.553985 0.387502 0.743045 O\n0.053985 0.112498 0.756956 O\n0.053985 0.612498 0.743045 O\n0.553985 0.887502 0.756956 O\n0.446015 0.612498 0.256956 O\n0.108434 0.118011 0.086963 O\n0.946014 0.887502 0.243044 O\n0.424006 0.115514 0.572103 O\n0.575993 0.384486 0.072103 O\n0.075993 0.115514 0.427897 O\n0.891565 0.881988 0.913037 O\n0.391566 0.618011 0.586963 O\n0.608434 0.881988 0.086963 O\n0.924006 0.384486 0.927897 O\n0.608434 0.381988 0.413037 O\n",
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"volume": 392.0983494002648,
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"spacegroup": 60
},
{
"id": "jvasp-89265",
"created_at": "2022-09-04T14:35:41.013521Z",
"updated_at": "2022-09-04T14:35:41.013548Z",
"structure_string": "Fe8 Si4 O16\n1.0\n4.927782 -0.000000 0.000000\n-0.000000 6.007871 0.000000\n0.000000 0.000000 10.300966\nFe Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.015799 0.750000 0.725996 Fe\n0.515799 0.250000 0.774004 Fe\n0.984201 0.250000 0.274004 Fe\n0.484201 0.750000 0.225996 Fe\n0.500000 0.000000 0.500000 Fe\n0.569551 0.750000 0.904404 Si\n0.069551 0.250000 0.595596 Si\n0.430448 0.250000 0.095596 Si\n0.930448 0.750000 0.404404 Si\n0.262119 0.750000 0.405947 O\n0.762118 0.250000 0.094053 O\n0.215698 0.466901 0.666205 O\n0.703180 0.750000 0.053085 O\n0.203180 0.250000 0.446915 O\n0.296820 0.250000 0.946915 O\n0.796820 0.750000 0.553085 O\n0.715698 0.966901 0.833796 O\n0.215698 0.033099 0.666205 O\n0.284302 0.466901 0.166205 O\n0.784302 0.533099 0.333795 O\n0.284302 0.033099 0.166205 O\n0.784302 0.966901 0.333795 O\n0.715698 0.533099 0.833796 O\n0.237881 0.750000 0.905948 O\n0.737881 0.250000 0.594053 O\n",
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"formula_full": "Fe8 Si4 O16",
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"spacegroup": 62
}
]
}