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{
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{
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"structure_string": "Rb1 La1 Si1 C4 N8\n1.0\n5.935384 0.000037 3.361248\n2.967867 5.977004 1.680417\n0.022499 -0.000249 6.881829\nRb La Si C N\n1 1 1 4 8\ndirect\n0.000011 -0.000001 0.000000 Rb\n0.750002 0.500001 0.500000 La\n0.249997 0.500002 0.499996 Si\n0.558462 0.082515 0.544098 C\n0.897439 0.544090 0.917496 C\n0.359024 0.455908 0.082507 C\n0.185076 0.917486 0.455904 C\n0.517059 0.389767 0.898106 N\n0.994564 0.469745 0.722513 N\n0.282906 0.722516 0.530278 N\n0.535702 0.277482 0.469717 N\n0.093197 0.101866 0.389735 N\n0.584799 0.898135 0.610268 N\n0.186820 0.530261 0.277494 N\n0.804944 0.610226 0.101893 N\n",
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"structure_string": "K1 Co1 Au3 C6 N6\n1.0\n6.718413 0.000000 -0.000000\n-3.359206 5.818316 0.000000\n0.000000 0.000000 7.596066\nK Co Au C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.500000 Co\n0.503688 0.007377 0.000000 Au\n0.992622 0.496312 0.000000 Au\n0.503688 0.496312 0.000000 Au\n0.667498 0.659997 0.782630 C\n0.992498 0.332502 0.782630 C\n0.340003 0.332502 0.217370 C\n0.340003 0.007502 0.782630 C\n0.667498 0.007502 0.217370 C\n0.992498 0.659997 0.217370 C\n0.235635 0.003369 0.657997 N\n0.996631 0.764365 0.342003 N\n0.767733 0.003369 0.342003 N\n0.235635 0.232267 0.342003 N\n0.767733 0.764365 0.657997 N\n0.996631 0.232267 0.657997 N\n",
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{
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"structure_string": "K2 Ba1 Co1 N6 O12\n1.0\n6.421903 -0.000000 3.707688\n2.140635 6.054629 3.707688\n-0.000000 -0.000000 7.415375\nK Ba Co N O\n2 1 1 6 12\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 Ba\n0.000000 0.000000 0.000000 Co\n0.185259 0.814740 0.185261 N\n0.814739 0.185260 0.814741 N\n0.814739 0.185260 0.185261 N\n0.814739 0.814740 0.185261 N\n0.185259 0.814740 0.814741 N\n0.185260 0.185260 0.814741 N\n0.350902 0.143132 0.649099 O\n0.143131 0.856868 0.649099 O\n0.350901 0.649098 0.856869 O\n0.649097 0.856868 0.350903 O\n0.856867 0.649098 0.143133 O\n0.856867 0.350902 0.649099 O\n0.350901 0.856868 0.143133 O\n0.649097 0.350902 0.143132 O\n0.856868 0.143132 0.350903 O\n0.143132 0.350902 0.856869 O\n0.649098 0.143132 0.856869 O\n0.143131 0.649098 0.350903 O\n",
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"structure_string": "Li3 Mn2 Fe1 B3 O9\n1.0\n0.000000 8.173918 -0.004450\n3.093304 0.000000 0.000000\n0.000000 -4.073335 -7.089547\nLi Mn Fe B O\n3 2 1 3 9\ndirect\n0.984887 0.499999 0.700305 Li\n0.300348 0.499999 0.285357 Li\n0.712761 0.499999 0.012547 Li\n0.360530 0.000000 0.990506 Mn\n0.009314 0.000000 0.369555 Mn\n0.632830 0.000000 0.640193 Fe\n0.667455 0.499999 0.336415 B\n0.334903 0.499999 0.665053 B\n0.997741 0.000000 -0.000973 B\n0.530134 0.499999 0.745400 O\n0.916743 0.000000 0.803723 O\n0.576549 0.499999 0.441713 O\n0.193037 0.000000 0.112711 O\n0.862253 0.499999 0.426351 O\n0.562835 0.499999 0.141233 O\n0.253524 0.499999 0.779358 O\n0.883486 0.000000 0.080126 O\n0.220683 0.499999 0.470435 O\n",
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{
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"structure_string": "Sr2 Ti2 Bi2 O1 F2\n1.0\n4.122653 -0.000000 0.000000\n-0.000000 4.122653 0.000000\n-2.061327 -2.061327 10.847176\nSr Ti Bi O F\n2 2 2 1 2\ndirect\n0.314797 0.314797 0.629596 Sr\n0.685202 0.685202 0.370405 Sr\n-0.000000 0.500000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.901766 0.901766 0.803535 Bi\n0.098233 0.098233 0.196465 Bi\n0.500000 0.500000 -0.000000 O\n0.749999 0.250000 0.500000 F\n0.250000 0.749999 0.500000 F\n",
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"updated_at": "2022-09-04T14:35:48.176368Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.352227 0.000000 0.000000\n-1.676114 2.903123 -0.000022\n0.000000 -0.000285 37.902076\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333355 0.666711 0.707793 Te\n0.333353 0.666705 0.607177 Te\n0.333314 0.666626 0.469600 Mo\n0.666692 0.333381 0.281758 Mo\n0.333309 0.666616 0.093940 W\n0.666687 0.333373 0.657585 W\n0.333357 0.666714 0.325820 Se\n0.666645 0.333289 0.425619 Se\n0.666647 0.333291 0.513612 Se\n0.333354 0.666707 0.237789 Se\n0.666644 0.333285 0.053848 S\n0.666646 0.333289 0.134206 S\n",
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"structure_string": "Sr2 Cu2 Ni1 S2 O2\n1.0\n3.797524 0.000000 -0.768029\n-0.155330 3.794347 -0.768029\n-0.004687 -0.004883 9.749273\nSr Cu Ni S O\n2 2 1 2 2\ndirect\n0.591103 0.591103 0.182205 Sr\n0.408895 0.408897 0.817794 Sr\n0.250000 0.750002 0.500000 Cu\n0.750000 0.250001 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n0.827426 0.827428 0.654852 S\n0.172574 0.172575 0.345149 S\n0.499999 -0.000000 -0.000000 O\n0.999998 0.500001 -0.000000 O\n",
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"created_at": "2022-09-04T14:35:49.000096Z",
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"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n4.959122 -0.636696 -1.747931\n-2.079829 7.314735 -0.143363\n-1.671764 1.759039 6.807201\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.540793 0.749055 0.437851 K\n0.459206 0.250944 0.562149 K\n0.000000 0.000000 0.000000 Mg\n0.354945 0.704043 0.887016 Mo\n0.645055 0.295956 0.112984 Mo\n0.168828 0.379839 0.080216 H\n0.831172 0.620160 0.919785 H\n0.888308 0.678169 0.272831 H\n0.111692 0.321830 0.727169 H\n0.829956 0.192238 0.040666 O\n0.170044 0.807760 0.959334 O\n0.184480 0.210503 0.825030 O\n0.815520 0.789495 0.174970 O\n0.530155 0.893736 0.746546 O\n0.616675 0.533354 0.872224 O\n0.469845 0.106263 0.253454 O\n0.020859 0.566204 0.677300 O\n0.383325 0.466644 0.127777 O\n-0.020858 0.433795 0.322700 O\n",
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"density": 3.397729892250386,
"density_atomic": 0.08480896684786834,
"volume": 224.03291427995458,
"volume_molar": 7.10083023508895,
"formula_full": "K2 Mg1 Mo2 H4 O10",
"formula_reduced": "K2MgMo2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy_above_hull": 2.795099571052632,
"spacegroup": 2
}
]
}