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{
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"structure_string": "Li2 V2 P4 O16\n1.0\n0.000000 5.690392 -0.000547\n4.819161 0.000000 0.000000\n0.000000 -0.000942 -9.561412\nLi V P O\n2 2 4 16\ndirect\n0.745164 0.870130 0.290442 Li\n0.745164 0.129870 0.790442 Li\n0.245175 0.339805 0.233365 V\n0.245175 0.660195 0.733365 V\n0.245177 0.921584 0.415307 P\n0.245177 0.078416 0.915307 P\n0.745173 0.331298 0.082106 P\n0.745173 0.668702 0.582106 P\n0.745181 0.413559 0.931307 O\n0.745181 0.586441 0.431307 O\n0.745175 0.971739 0.614266 O\n0.972538 0.525941 0.657207 O\n0.517815 0.525940 0.657208 O\n0.517815 0.474060 0.157208 O\n0.449614 0.915682 0.843765 O\n0.245176 0.927564 0.574128 O\n0.245179 0.386118 0.865939 O\n0.245179 0.613882 0.365939 O\n0.972538 0.474059 0.157207 O\n0.245176 0.072436 0.074128 O\n0.040738 0.915697 0.843760 O\n0.449614 0.084318 0.343765 O\n0.040738 0.084303 0.343761 O\n0.745175 0.028261 0.114266 O\n",
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{
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"updated_at": "2022-09-04T14:38:12.189856Z",
"structure_string": "Ba2 Y1 Co3 O7\n1.0\n3.892817 0.000000 0.000000\n0.000000 3.879405 0.000000\n0.000000 0.000000 11.308145\nBa Y Co O\n2 1 3 7\ndirect\n0.500000 0.499999 0.820456 Ba\n0.500000 0.499999 0.179544 Ba\n0.500000 0.499999 0.500000 Y\n0.000000 0.000000 0.650294 Co\n0.000000 0.000000 0.349706 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.499999 0.000000 O\n0.500000 0.000000 0.625959 O\n0.500000 0.000000 0.374042 O\n0.000000 0.499999 0.625524 O\n0.000000 0.499999 0.374476 O\n0.000000 0.000000 0.835274 O\n0.000000 0.000000 0.164726 O\n",
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{
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"created_at": "2022-09-04T14:38:16.024267Z",
"updated_at": "2022-09-04T14:38:16.024296Z",
"structure_string": "Li2 Fe2 Co2 O8\n1.0\n-2.810225 1.638833 4.656959\n-2.810225 4.936901 -0.007213\n-2.810225 -1.638833 -4.656959\nLi Fe Co O\n2 2 2 8\ndirect\n0.749999 0.124959 0.625039 Li\n0.249999 0.875040 0.374958 Li\n0.500000 0.499999 -0.000001 Fe\n-0.000001 0.500000 0.499999 Fe\n0.500000 -0.000000 -0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n0.525080 0.734291 0.790789 O\n0.974918 0.734290 0.240625 O\n0.974603 0.288389 0.237005 O\n0.525395 0.737599 0.237005 O\n0.474603 0.262401 0.762993 O\n0.025395 0.711610 0.762993 O\n0.025080 0.265709 0.759373 O\n0.474918 0.265708 0.209208 O\n",
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{
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"structure_string": "Na2 Sr2 P6 O18\n1.0\n6.874642 0.000139 0.017779\n0.909408 7.108095 -0.007660\n1.307560 0.666686 7.583093\nNa Sr P O\n2 2 6 18\ndirect\n0.460077 0.371707 0.349058 Na\n0.539923 0.628293 0.650942 Na\n0.011629 0.729791 0.642420 Sr\n0.988371 0.270209 0.357580 Sr\n0.397779 0.881111 0.273610 P\n0.206133 0.662619 0.050791 P\n0.602221 0.118889 0.726390 P\n0.164011 0.209644 0.732633 P\n0.835989 0.790356 0.267366 P\n0.793867 0.337382 0.949208 P\n0.259028 0.652717 0.856093 O\n0.354155 0.733074 0.424453 O\n0.645845 0.266926 0.575547 O\n0.313175 0.831274 0.103309 O\n0.686825 0.168727 0.896691 O\n0.231128 0.489576 0.174653 O\n0.768872 0.510424 0.825347 O\n0.740972 0.347283 0.143907 O\n0.633020 0.854053 0.195171 O\n0.028700 0.255029 0.919119 O\n0.822675 0.616391 0.396633 O\n0.177325 0.383609 0.603366 O\n0.662182 0.914961 0.700874 O\n0.366980 0.145947 0.804828 O\n0.916231 0.946726 0.337913 O\n0.083769 0.053274 0.662087 O\n0.971300 0.744971 0.080881 O\n0.337818 0.085039 0.299126 O\n",
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{
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"structure_string": "Cu2 Sn1 Hg1 Se4\n1.0\n5.390379 0.000000 -2.450882\n-1.114360 5.273934 -2.450882\n-0.002946 -0.003632 7.146662\nCu Sn Hg Se\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Hg\n0.399225 0.399225 0.285162 Se\n0.885937 0.885936 0.285162 Se\n0.114063 0.600775 0.714838 Se\n0.600774 0.114064 0.714838 Se\n",
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{
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"created_at": "2022-09-04T14:38:27.103793Z",
"updated_at": "2022-09-04T14:38:27.103826Z",
"structure_string": "Sm2 Ga2 Fe15 C2\n1.0\n6.398149 -0.012205 0.802546\n0.678717 6.362060 0.802546\n-0.004556 -0.004088 6.532044\nSm Ga Fe C\n2 2 15 2\ndirect\n0.343683 0.343682 0.323446 Sm\n0.653266 0.653265 0.671006 Sm\n0.336649 0.837685 0.337466 Ga\n0.837685 0.336648 0.337466 Ga\n0.343767 0.343767 0.854671 Fe\n0.152830 0.658537 0.667833 Fe\n0.658537 0.152830 0.667833 Fe\n0.663366 0.663365 0.131814 Fe\n0.995131 0.995130 0.510911 Fe\n0.496859 0.003079 0.999573 Fe\n0.003080 0.496859 0.999573 Fe\n0.276914 0.722636 0.993494 Fe\n0.005557 0.288671 0.710490 Fe\n0.722636 0.276913 0.993494 Fe\n0.990365 0.709150 0.285755 Fe\n0.288671 0.005557 0.710490 Fe\n0.902381 0.902380 0.906820 Fe\n0.092970 0.092970 0.091011 Fe\n0.709151 0.990364 0.285755 Fe\n0.512618 0.013884 0.510554 C\n0.013885 0.512618 0.510554 C\n",
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"updated_at": "2022-09-04T14:38:11.053203Z",
"structure_string": "Li6 Fe2 Si2 O10\n1.0\n4.843498 0.002352 -0.002947\n-1.596385 5.443208 0.018581\n-0.864133 -1.913433 5.985037\nLi Fe Si O\n6 2 2 10\ndirect\n0.686252 0.400091 0.392465 Li\n0.500000 -0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.313748 0.599910 0.607535 Li\n0.106761 0.200388 0.195170 Li\n0.893239 0.799612 0.804829 Li\n0.704615 0.901273 0.401647 Fe\n0.295386 0.098727 0.598353 Fe\n0.901833 0.306613 0.805617 Si\n0.098167 0.693387 0.194383 Si\n0.994617 0.248210 0.530181 O\n0.829746 0.840038 0.124673 O\n0.834691 0.369614 0.085626 O\n0.617029 0.984850 0.703347 O\n0.616664 0.420612 0.701755 O\n0.382972 0.015151 0.296653 O\n0.383336 0.579389 0.298245 O\n0.170254 0.159962 0.875327 O\n0.165310 0.630386 0.914374 O\n0.005383 0.751790 0.469819 O\n",
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{
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"created_at": "2022-09-04T14:38:26.789838Z",
"updated_at": "2022-09-04T14:38:26.789867Z",
"structure_string": "Ba2 H10 Cl2 O6\n1.0\n4.532074 -0.000000 -0.000000\n0.000000 4.532074 0.000000\n0.000000 -0.000000 11.476453\nBa H Cl O\n2 10 2 6\ndirect\n0.500000 0.000000 0.818969 Ba\n0.000000 0.500000 0.181031 Ba\n0.500000 0.000000 0.519949 H\n0.000000 0.500000 0.480051 H\n0.500000 0.317935 0.375407 H\n0.182064 0.000000 0.375407 H\n0.500000 0.682064 0.375407 H\n0.000000 0.817935 0.624593 H\n0.000000 0.182064 0.624593 H\n0.317935 0.500000 0.624593 H\n0.682064 0.500000 0.624593 H\n0.817935 0.000000 0.375407 H\n0.000000 0.500000 0.903453 Cl\n0.500000 0.000000 0.096546 Cl\n0.000000 0.500000 0.564895 O\n0.500000 0.500000 0.676930 O\n0.000000 0.000000 0.676930 O\n0.000000 0.000000 0.323070 O\n0.500000 0.500000 0.323070 O\n0.500000 0.000000 0.435105 O\n",
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"density_atomic": 0.04123559274125977,
"volume": 485.01788553140585,
"volume_molar": 14.604229888938466,
"formula_full": "K2 Bi2 P4 S12",
"formula_reduced": "KBi(PS3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.01332833,
"spacegroup": 4
}
]
}