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"updated_at": "2022-09-04T14:38:04.905061Z",
"structure_string": "Li2 Fe2 C3 O9\n1.0\n4.922533 0.000000 0.000000\n0.000000 4.871080 3.445980\n0.000000 -4.871080 3.445980\nLi Fe C O\n2 2 3 9\ndirect\n0.000000 0.910176 0.910176 Li\n0.500000 0.643756 0.643756 Li\n0.500000 0.258062 0.814019 Fe\n0.500000 0.814019 0.258062 Fe\n0.000000 0.444718 0.855410 C\n0.000000 0.855410 0.444718 C\n0.500000 0.242871 0.242871 C\n0.000000 0.242218 0.886416 O\n0.000000 0.886416 0.242218 O\n0.228375 0.546493 0.839112 O\n0.228375 0.839112 0.546493 O\n0.500000 0.212122 0.444925 O\n0.500000 0.050587 0.050587 O\n0.500000 0.444925 0.212122 O\n0.771625 0.546493 0.839112 O\n0.771625 0.839112 0.546493 O\n",
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{
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"updated_at": "2022-09-04T14:36:16.443960Z",
"structure_string": "Na2 Si4 Cu2 O11\n1.0\n5.183654 -0.010741 -0.685371\n-1.266495 6.179721 -0.752270\n-0.024380 -0.055703 8.354892\nNa Si Cu O\n2 4 2 11\ndirect\n0.872841 0.352955 0.193250 Na\n0.127158 0.647046 0.806749 Na\n0.408477 0.654653 0.187043 Si\n0.009663 0.134143 0.679848 Si\n0.591522 0.345348 0.812957 Si\n0.299727 0.110590 0.070608 Si\n0.990335 0.865857 0.320152 Cu\n0.700272 0.889411 0.929391 Cu\n0.768562 0.269311 0.672556 O\n0.726989 0.588697 0.896945 O\n0.231437 0.730689 0.327443 O\n0.001178 0.024870 0.183786 O\n0.715511 0.674847 0.279836 O\n0.402324 0.824879 0.053044 O\n0.597674 0.175121 0.946956 O\n0.000000 0.000000 0.500000 O\n0.284487 0.325153 0.720163 O\n-0.001179 0.975130 0.816214 O\n0.273009 0.411303 0.103055 O\n",
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"structure_string": "Ba4 Na2 W2 O11\n1.0\n5.931651 0.027486 0.000000\n-0.090023 5.931032 0.000000\n-0.000000 -0.000000 8.592218\nBa Na W O\n4 2 2 11\ndirect\n0.013078 0.478369 0.276738 Ba\n0.013078 0.478369 0.723263 Ba\n0.521631 0.986922 0.276738 Ba\n0.521631 0.986922 0.723263 Ba\n0.513248 0.486752 0.500000 Na\n0.985074 0.014927 -0.000000 Na\n0.505435 0.494565 -0.000000 W\n0.019439 0.980561 0.500000 W\n0.721793 0.278207 -0.000000 O\n0.492542 0.507459 0.223534 O\n0.492542 0.507459 0.776466 O\n0.022016 0.977984 0.730334 O\n0.785875 0.214126 0.500000 O\n0.242584 0.219510 0.500000 O\n0.780490 0.757417 0.500000 O\n0.609703 0.794214 -0.000000 O\n0.245780 0.754220 0.500000 O\n0.022016 0.977984 0.269666 O\n0.205786 0.390297 -0.000000 O\n",
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"structure_string": "Sr2 Sc2 B4 O11\n1.0\n5.114013 0.007506 0.055097\n1.594798 5.973182 1.327391\n-0.011479 0.034242 7.290310\nSr Sc B O\n2 2 4 11\ndirect\n0.774906 0.805763 0.836242 Sr\n0.225093 0.194236 0.163758 Sr\n0.813594 0.718208 0.352222 Sc\n0.186406 0.281792 0.647779 Sc\n0.277944 0.779573 0.608064 B\n0.647968 0.343096 0.898870 B\n0.352032 0.656904 0.101130 B\n0.722056 0.220427 0.391936 B\n0.910690 0.341899 0.867206 O\n0.175485 0.946857 0.706095 O\n0.889806 0.355758 0.420497 O\n0.489705 0.796203 0.151186 O\n0.089310 0.658100 0.132794 O\n0.538393 0.743540 0.555553 O\n0.461607 0.256460 0.444447 O\n0.824515 0.053143 0.293906 O\n0.110193 0.644242 0.579504 O\n0.500000 0.500000 0.000000 O\n0.510294 0.203797 0.848814 O\n",
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"structure_string": "Sr2 Li2 Nb4 O13\n1.0\n0.000000 3.999658 -0.000000\n1.999828 -1.999828 17.151040\n3.999658 0.000000 0.000000\nSr Li Nb O\n2 2 4 13\ndirect\n0.617475 0.234948 0.382526 Sr\n0.382526 0.765052 0.617475 Sr\n0.250000 0.500000 0.250000 Li\n0.750000 0.500000 0.750001 Li\n0.943373 0.886747 0.056627 Nb\n0.820469 0.640939 0.179532 Nb\n0.056627 0.113253 0.943374 Nb\n0.179532 0.359061 0.820469 Nb\n0.563294 0.126586 0.936707 O\n0.673700 0.347400 0.826301 O\n0.235006 0.470014 0.764995 O\n0.117634 0.235268 0.882366 O\n0.882366 0.764732 0.117635 O\n0.173700 0.347400 0.326301 O\n0.436706 0.873414 0.063294 O\n0.326300 0.652600 0.173700 O\n0.936707 0.873414 0.563294 O\n0.063293 0.126586 0.436707 O\n0.000000 0.000000 0.000000 O\n0.764994 0.529986 0.235006 O\n0.826300 0.652600 0.673700 O\n",
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"structure_string": "Li2 Al2 Si4 O13\n1.0\n4.937515 0.009214 0.025863\n0.082666 6.881855 3.144209\n-0.031246 -0.000508 8.644365\nLi Al Si O\n2 2 4 13\ndirect\n0.105102 0.125983 0.696599 Li\n0.624877 0.838219 0.301130 Li\n0.101691 0.074723 0.365415 Al\n0.631130 0.094318 0.888700 Al\n0.132856 0.905651 0.095759 Si\n0.170143 0.503021 0.084146 Si\n0.676715 0.514238 0.866882 Si\n0.595293 0.937847 0.606874 Si\n0.805296 0.944096 0.078525 O\n0.777279 0.974138 0.436738 O\n0.054082 0.318248 0.240320 O\n0.725386 0.335076 0.814860 O\n0.220890 0.681025 0.141686 O\n0.279732 0.049281 0.917233 O\n0.957608 0.583226 0.923602 O\n0.460401 0.448298 0.023559 O\n0.744115 0.030329 0.723612 O\n0.298789 0.043052 0.545969 O\n0.552468 0.703980 0.706240 O\n0.250915 0.944875 0.256192 O\n0.920642 0.668461 0.460768 O\n",
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"formula_full": "Li2 Al2 Si4 O13",
"formula_reduced": "Li2Al2Si4O13",
"formula_anonymous": "A2B2C4D13",
"energy_above_hull": 2.807798357142857,
"spacegroup": 1
},
{
"id": "jvasp-119124",
"created_at": "2022-09-04T14:38:51.186375Z",
"updated_at": "2022-09-04T14:38:51.186409Z",
"structure_string": "Y4 Ti2 Nb2 O15\n1.0\n6.325908 0.016264 -3.570057\n-2.084961 5.890121 -3.704334\n0.009822 -0.016264 7.263768\nY Ti Nb O\n4 2 2 15\ndirect\n0.255205 0.503487 0.248283 Y\n0.255205 0.006923 0.751718 Y\n0.257003 0.500368 0.756635 Y\n0.743734 0.500368 0.243365 Y\n0.761910 0.997945 0.236038 Ti\n0.761910 0.525872 0.763963 Ti\n0.760576 0.998090 0.762486 Nb\n0.235603 0.998090 0.237515 Nb\n0.420741 0.914987 0.097712 O\n0.817275 0.914987 0.494246 O\n0.420741 0.323029 0.505755 O\n0.818979 0.318979 0.500000 O\n0.421128 0.921128 0.500000 O\n0.637044 0.635948 0.538402 O\n0.653189 0.653189 -0.000000 O\n0.637044 0.098640 0.001095 O\n0.097546 0.635948 0.998905 O\n0.817275 0.323029 0.902288 O\n0.115453 0.115453 -0.000000 O\n0.380424 0.380424 -0.000000 O\n0.123290 0.623290 0.500000 O\n0.097546 0.098641 0.461598 O\n0.886182 0.886181 -0.000000 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Y",
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti-Y",
"density": 5.382692226868615,
"density_atomic": 0.08499607941951536,
"volume": 270.600716610455,
"volume_molar": 7.085198283413173,
"formula_full": "Y4 Ti2 Nb2 O15",
"formula_reduced": "Y4Ti2Nb2O15",
"formula_anonymous": "A2B2C4D15",
"energy_above_hull": 3.528844772463768,
"spacegroup": 44
}
]
}