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{
"id": "jvasp-51024",
"created_at": "2022-09-04T14:38:00.922263Z",
"updated_at": "2022-09-04T14:38:00.922285Z",
"structure_string": "Sr2 H8 O6\n1.0\n3.709673 0.135899 0.044098\n-0.229646 6.084997 0.535025\n-0.055491 -0.652318 6.644966\nSr H O\n2 8 6\ndirect\n0.994788 0.624308 0.745936 Sr\n-0.005115 0.356677 0.251569 Sr\n0.204510 0.096842 0.815200 H\n0.784835 0.096848 0.815197 H\n0.784115 0.857419 0.322442 H\n0.205724 0.857421 0.322380 H\n0.494553 0.951204 0.579756 H\n0.494917 0.275259 0.592297 H\n0.495007 0.981179 0.105372 H\n0.494862 0.380038 0.949342 H\n-0.005309 0.189029 0.867734 O\n-0.005073 0.765657 0.369971 O\n0.494682 0.929384 0.724902 O\n0.494910 0.042457 0.241347 O\n0.494835 0.421750 0.534818 O\n0.494833 0.522928 0.016516 O\n",
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{
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"structure_string": "K2 Zn2 P2\n1.0\n2.053906 -3.557468 0.000000\n2.053906 3.557468 0.000000\n0.000000 0.000000 10.059236\nK Zn P\n2 2 2\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.333334 0.666668 0.250000 Zn\n0.666668 0.333334 0.750000 Zn\n0.666668 0.333334 0.250000 P\n0.333334 0.666668 0.750000 P\n",
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{
"id": "jvasp-98790",
"created_at": "2022-09-04T14:36:04.727132Z",
"updated_at": "2022-09-04T14:36:04.727169Z",
"structure_string": "Ca4 Zr2 Si8 O24\n1.0\n5.336590 -0.007771 0.000000\n-2.418004 7.032274 0.000000\n0.000000 0.000000 13.760820\nCa Zr Si O\n4 2 8 24\ndirect\n0.000000 0.500000 0.000000 Ca\n0.837842 0.187209 0.250000 Ca\n0.162158 0.812790 0.750000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.435731 0.384198 0.359967 Si\n0.565953 0.179707 0.638403 Si\n0.435731 0.384198 0.140033 Si\n0.434047 0.820292 0.361597 Si\n0.564270 0.615802 0.859967 Si\n0.565953 0.179707 0.861597 Si\n0.564270 0.615802 0.640033 Si\n0.434047 0.820292 0.138403 Si\n0.737779 0.956136 0.120742 O\n0.220000 0.258173 0.437634 O\n0.733045 0.381827 0.133385 O\n0.401464 0.594395 0.372837 O\n0.266956 0.618173 0.633385 O\n0.262221 0.043864 0.620742 O\n0.780001 0.741827 0.562366 O\n0.789715 0.156933 0.934727 O\n0.220000 0.258173 0.062366 O\n0.210286 0.843067 0.434727 O\n0.598537 0.405604 0.627163 O\n0.780001 0.741827 0.937634 O\n0.635568 0.129571 0.750000 O\n0.733045 0.381827 0.366615 O\n0.307834 0.304647 0.250000 O\n0.598537 0.405604 0.872837 O\n0.692167 0.695353 0.750000 O\n0.737779 0.956136 0.379258 O\n0.401464 0.594395 0.127163 O\n0.262221 0.043864 0.879258 O\n0.266956 0.618173 0.866615 O\n0.210286 0.843067 0.065273 O\n0.364433 0.870428 0.250000 O\n0.789715 0.156933 0.565273 O\n",
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"elements": [
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"volume": 516.162479530579,
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"formula_full": "Ca4 Zr2 Si8 O24",
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{
"id": "jvasp-9373",
"created_at": "2022-09-04T14:38:31.375282Z",
"updated_at": "2022-09-04T14:38:31.375313Z",
"structure_string": "Na8 Ge2 O8\n1.0\n5.707978 -0.000650 0.007868\n2.127569 5.311143 0.015008\n2.766079 0.278844 8.186115\nNa Ge O\n8 2 8\ndirect\n0.979382 0.234216 0.065529 Na\n0.448136 0.739991 0.103608 Na\n0.891082 0.772008 0.319515 Na\n0.258395 0.743208 0.512346 Na\n0.741605 0.256791 0.487655 Na\n0.551865 0.260007 0.896393 Na\n0.020619 0.765783 0.934472 Na\n0.108918 0.227990 0.680486 Na\n0.657127 0.779173 0.744345 Ge\n0.342874 0.220826 0.255656 Ge\n0.335855 0.971668 0.862529 O\n0.797065 0.524444 0.875918 O\n0.202936 0.475554 0.124083 O\n0.861780 0.970793 0.695200 O\n0.138221 0.029206 0.304801 O\n0.647090 0.654824 0.570973 O\n0.664146 0.028331 0.137472 O\n0.352911 0.345175 0.429028 O\n",
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"volume": 248.04582572398178,
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{
"id": "jvasp-44725",
"created_at": "2022-09-04T14:38:07.477471Z",
"updated_at": "2022-09-04T14:38:07.477500Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.945104 0.037206 -0.052205\n2.391213 4.328783 -0.061798\n2.298611 1.386172 7.994706\nLi Fe P O\n2 2 2 8\ndirect\n0.440663 0.571101 0.494529 Li\n0.073098 0.938616 0.994568 Li\n0.810915 0.684060 0.750714 Fe\n0.186031 0.308916 0.250687 Fe\n0.433484 0.317171 0.873802 P\n0.819134 0.931474 0.373803 P\n0.765401 0.036105 0.849274 O\n0.467102 0.594666 0.904799 O\n0.278831 0.414554 0.716443 O\n0.734161 0.710336 0.524243 O\n0.538085 0.263409 0.349256 O\n0.096701 0.965054 0.404741 O\n0.916401 0.776797 0.216467 O\n0.212281 0.232211 0.024205 O\n",
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"density_atomic": 0.08178028758788695,
"volume": 171.1903982356946,
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"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 9
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{
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"created_at": "2022-09-04T14:38:12.713994Z",
"updated_at": "2022-09-04T14:38:12.714017Z",
"structure_string": "Ca1 Ti8 S16\n1.0\n3.422212 -5.927445 -0.000000\n3.422212 5.927445 -0.000000\n0.000000 -0.000000 12.519527\nCa Ti S\n1 8 16\ndirect\n0.000000 0.000000 0.500000 Ca\n0.502168 0.004335 0.772145 Ti\n0.497832 0.995665 0.227855 Ti\n0.502167 0.497832 0.772145 Ti\n0.497832 0.502167 0.227855 Ti\n0.995665 0.497832 0.772145 Ti\n0.004335 0.502168 0.227855 Ti\n0.000000 0.000000 0.777541 Ti\n0.000000 0.000000 0.222460 Ti\n0.167315 0.334630 0.114364 S\n0.167261 0.334521 0.656437 S\n0.666667 0.333333 0.118003 S\n0.666667 0.333333 0.655358 S\n0.665369 0.832685 0.114364 S\n0.665478 0.832739 0.656437 S\n0.334630 0.167315 0.885636 S\n0.832685 0.665369 0.885636 S\n0.333333 0.666667 0.881998 S\n0.333333 0.666667 0.344642 S\n0.167261 0.832739 0.656437 S\n0.832739 0.665478 0.343563 S\n0.832685 0.167315 0.885636 S\n0.832739 0.167261 0.343563 S\n0.334521 0.167261 0.343563 S\n0.167315 0.832685 0.114364 S\n",
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{
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"created_at": "2022-09-04T14:36:35.890806Z",
"updated_at": "2022-09-04T14:36:35.890819Z",
"structure_string": "Ba2\n1.0\n-0.000000 -0.000000 3.775551\n5.847239 3.375905 0.000000\n-5.847239 3.375905 -0.000000\nBa\n2\ndirect\n0.500000 0.333334 0.666668 Ba\n0.500000 0.666668 0.333334 Ba\n",
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{
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"updated_at": "2022-09-04T14:37:34.541376Z",
"structure_string": "K2 Na1 V1 O1 F5\n1.0\n5.080995 0.028838 2.909968\n1.700462 4.809633 2.945287\n-0.020392 0.028838 5.855254\nK Na V O F\n2 1 1 1 5\ndirect\n0.255170 0.244830 0.255170 K\n0.755171 0.744830 0.755170 K\n0.503600 0.496400 0.503600 Na\n0.018775 0.981224 0.018776 V\n0.220906 0.779094 0.220906 O\n0.226291 0.239271 0.760729 F\n0.760730 0.239271 0.226291 F\n0.226291 0.773709 0.760729 F\n0.760730 0.773709 0.226291 F\n0.772339 0.227662 0.772338 F\n",
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"formula_full": "K2 Na1 V1 O1 F5",
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{
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"structure_string": "Sr4 Be1 V1\n1.0\n-0.000000 4.811319 4.811319\n4.811319 -0.000000 4.811319\n4.811319 4.811319 -0.000000\nSr Be V\n4 1 1\ndirect\n0.125579 0.624807 0.624807 Sr\n0.624807 0.624807 0.624807 Sr\n0.624807 0.125579 0.624807 Sr\n0.624807 0.624807 0.125579 Sr\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 V\n",
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{
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"created_at": "2022-09-04T14:38:37.204880Z",
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"structure_string": "K3 In1 F6\n1.0\n5.567154 -0.000000 3.214198\n1.855718 5.248763 3.214198\n-0.000000 -0.000000 6.428395\nK In F\n3 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 In\n0.770491 0.229508 0.229509 F\n0.229508 0.229508 0.770493 F\n0.229509 0.770491 0.770493 F\n0.229509 0.770491 0.229509 F\n0.770491 0.229508 0.770493 F\n0.770492 0.770491 0.229509 F\n",
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{
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"created_at": "2022-09-04T14:36:18.781444Z",
"updated_at": "2022-09-04T14:36:18.781462Z",
"structure_string": "Be2 P1 Br1\n1.0\n-1.626729 1.626729 6.609508\n1.626729 -1.626729 6.609508\n1.626729 1.626729 -6.609508\nBe P Br\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.250000 0.500000 P\n0.500000 0.500000 0.000000 Br\n",
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{
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"created_at": "2022-09-04T14:37:49.602199Z",
"updated_at": "2022-09-04T14:37:49.602222Z",
"structure_string": "Ba2\n1.0\n0.000000 0.000000 -3.775583\n-0.000000 -6.752073 0.000000\n-5.847467 3.376036 -0.000000\nBa\n2\ndirect\n0.500000 0.333333 0.666667 Ba\n0.500000 0.666667 0.333333 Ba\n",
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"formula_full": "Ba2",
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}
]
}