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{
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"updated_at": "2022-09-04T14:36:54.246544Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n3.311614 -0.000000 0.000000\n-1.655808 2.867962 0.000332\n0.000000 0.003544 32.512787\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.333717 0.667437 0.738437 Te\n0.333873 0.667748 0.619856 Te\n0.666736 0.333473 0.274708 Mo\n0.332412 0.664825 0.078253 W\n0.333672 0.667347 0.470776 W\n0.667100 0.334201 0.679224 W\n0.333337 0.666677 0.326320 Se\n0.333442 0.666888 0.223076 Se\n0.665817 0.331633 0.031050 S\n0.667134 0.334270 0.423526 S\n0.665783 0.331568 0.125498 S\n0.666959 0.333920 0.518025 S\n",
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{
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"structure_string": "Ba6 Ca2 Ta1 Ru3 O18\n1.0\n5.962677 -0.000052 -0.000198\n2.981386 5.163806 -0.000000\n0.000445 -0.000257 14.797178\nBa Ca Ta Ru O\n6 2 1 3 18\ndirect\n0.333333 0.333334 0.607015 Ba\n0.666666 0.666668 0.410565 Ba\n0.666667 0.666667 0.100781 Ba\n0.333329 0.333336 0.908670 Ba\n0.999998 0.000001 0.752246 Ba\n-0.000000 0.000001 0.247737 Ba\n0.000001 0.000000 0.501611 Ca\n0.999998 0.000002 -0.000397 Ca\n0.333332 0.333334 0.344818 Ta\n0.333335 0.333333 0.155492 Ru\n0.666669 0.666667 0.658154 Ru\n0.666661 0.666670 0.842799 Ru\n0.177535 0.644939 0.086980 O\n0.484183 0.031633 0.246490 O\n0.515825 0.515832 0.749993 O\n0.968344 0.515829 0.749996 O\n0.515825 0.968345 0.749993 O\n0.177535 0.177528 0.086980 O\n0.644946 0.177527 0.086984 O\n0.823768 0.823785 0.908884 O\n0.172485 0.172489 0.407995 O\n0.823768 0.352449 0.908884 O\n0.822468 0.822462 0.589827 O\n0.355080 0.822462 0.589823 O\n0.822467 0.355072 0.589827 O\n0.031632 0.484185 0.246489 O\n0.655025 0.172489 0.407996 O\n0.172485 0.655028 0.407995 O\n0.352434 0.823784 0.908881 O\n0.484183 0.484185 0.246490 O\n",
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{
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"structure_string": "Ba4 Ca1 Cu2 C1 O9\n1.0\n5.802183 0.005524 0.000000\n-0.180280 5.799384 0.000000\n-0.000000 -0.000000 8.233765\nBa Ca Cu C O\n4 1 2 1 9\ndirect\n0.506918 0.987822 0.766246 Ba\n0.012177 0.493081 0.766246 Ba\n0.506918 0.987822 0.233754 Ba\n0.012177 0.493081 0.233754 Ba\n0.005551 -0.005551 0.000000 Ca\n0.508565 0.491434 -0.000000 Cu\n0.992702 0.007297 0.500000 Cu\n0.484494 0.515505 0.500000 C\n0.560196 0.439803 0.638147 O\n0.281748 0.264657 -0.000000 O\n0.735342 0.718251 -0.000000 O\n0.996865 0.003134 0.719383 O\n0.731984 0.268015 -0.000000 O\n0.996865 0.003134 0.280618 O\n0.560196 0.439803 0.361853 O\n0.283049 0.716950 -0.000000 O\n0.327349 0.672650 0.500000 O\n",
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"structure_string": "Li4 Fe2 Cu2 P4 O16\n1.0\n6.032463 -0.000000 0.000000\n0.000000 4.715338 0.093047\n-0.000000 -0.026260 10.107099\nLi Fe Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.478412 0.781860 Fe\n0.250000 0.521589 0.218141 Fe\n0.250000 0.950129 0.716737 Cu\n0.750000 0.049871 0.283263 Cu\n0.750000 0.576628 0.094460 P\n0.250000 0.084584 0.405783 P\n0.750000 0.915416 0.594217 P\n0.250000 0.423372 0.905540 P\n0.959761 0.703095 0.163172 O\n0.540238 0.703095 0.163172 O\n0.450756 0.229872 0.332573 O\n0.049244 0.229872 0.332573 O\n0.250000 0.759363 0.400176 O\n0.750000 0.800555 0.451530 O\n0.250000 0.199446 0.548471 O\n0.250000 0.749042 0.906384 O\n0.950755 0.770129 0.667427 O\n0.549244 0.770129 0.667427 O\n0.459761 0.296905 0.836829 O\n0.040239 0.296905 0.836829 O\n0.750000 0.250959 0.093617 O\n0.750000 0.711797 0.951776 O\n0.750000 0.240638 0.599825 O\n0.250000 0.288204 0.048224 O\n",
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"structure_string": "Ba1 Sr1 Er1 Cu3 O7\n1.0\n3.754066 -0.000000 0.000000\n0.000000 3.897642 0.000000\n-0.000000 0.000000 11.545735\nBa Sr Er Cu O\n1 1 1 3 7\ndirect\n0.500000 0.500000 0.180308 Ba\n0.500000 0.500000 0.817979 Sr\n0.500000 0.500000 0.503892 Er\n0.000000 0.000000 0.356703 Cu\n0.000000 0.000000 0.651374 Cu\n0.000000 0.000000 0.995068 Cu\n0.000000 0.000000 0.157806 O\n0.000000 0.000000 0.833194 O\n0.500000 0.000000 0.384498 O\n0.500000 0.000000 0.622827 O\n-0.000000 0.500000 0.381510 O\n-0.000000 0.500000 0.628467 O\n-0.000000 0.500000 0.986370 O\n",
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"structure_string": "H6 Pb1 C1 Br3 N1\n1.0\n5.959283 0.000191 0.114473\n0.000187 5.902963 -0.000272\n0.114993 -0.000266 6.020397\nH Pb C Br N\n6 1 1 3 1\ndirect\n0.943208 0.999908 0.768066 H\n0.813533 0.152762 -0.002797 H\n0.813505 0.847178 -0.002771 H\n0.221456 0.142931 0.020897 H\n0.221445 0.856909 0.020903 H\n0.104300 0.999957 0.234232 H\n0.479531 0.499954 0.490891 Pb\n0.907636 -0.000054 0.948020 C\n0.435197 0.499934 0.986900 Br\n0.442577 -0.000051 0.526989 Br\n0.969635 0.499931 0.441803 Br\n0.125954 0.999935 0.062655 N\n",
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"created_at": "2022-09-04T14:38:27.536538Z",
"updated_at": "2022-09-04T14:38:27.536556Z",
"structure_string": "Na6 Ni2 B2 P2 O14\n1.0\n6.691042 -0.000000 0.000000\n0.000000 5.069685 0.165885\n0.000000 0.033398 8.741283\nNa Ni B P O\n6 2 2 2 14\ndirect\n0.750000 0.227251 0.920685 Na\n0.990877 0.745873 0.733299 Na\n0.509122 0.745873 0.733299 Na\n0.490877 0.254128 0.266700 Na\n0.009122 0.254128 0.266700 Na\n0.250000 0.772751 0.079314 Na\n0.250000 0.217604 0.661495 Ni\n0.750000 0.782397 0.338504 Ni\n0.750000 0.724363 0.071110 B\n0.250000 0.275639 0.928890 B\n0.750000 0.279505 0.580373 P\n0.250000 0.720496 0.419626 P\n0.750000 0.523802 0.184912 O\n0.066865 0.786450 0.316464 O\n0.433135 0.786450 0.316464 O\n0.250000 0.416979 0.463874 O\n0.750000 0.127107 0.431282 O\n0.250000 0.872894 0.568717 O\n0.750000 0.694803 0.919975 O\n0.566865 0.213551 0.683535 O\n0.933135 0.213551 0.683535 O\n0.250000 0.476200 0.815087 O\n0.250000 0.034468 0.856556 O\n0.750000 0.965533 0.143443 O\n0.750000 0.583022 0.536125 O\n0.250000 0.305198 0.080025 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Ni",
"B",
"P",
"O"
],
"chemical_system": "B-Na-Ni-O-P",
"density": 3.1526397450216237,
"density_atomic": 0.08769558577712157,
"volume": 296.48014514754516,
"volume_molar": 6.867096794706723,
"formula_full": "Na6 Ni2 B2 P2 O14",
"formula_reduced": "Na3NiBPO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.0371255371794867,
"spacegroup": 11
},
{
"id": "jvasp-108718",
"created_at": "2022-09-04T14:38:17.400584Z",
"updated_at": "2022-09-04T14:38:17.400605Z",
"structure_string": "Zn1 Cu2 Sn1 Se1 S3\n1.0\n5.048469 0.001295 -2.266345\n-1.004475 4.938192 -2.267540\n-0.007184 0.008771 6.782914\nZn Cu Sn Se S\n1 2 1 1 3\ndirect\n0.245914 0.763635 0.504803 Zn\n0.977505 0.980767 0.983893 Cu\n0.773393 0.246137 0.514141 Cu\n0.503694 0.506272 0.998536 Sn\n0.369721 0.358712 0.261288 Se\n0.888718 0.898307 0.257427 S\n0.106995 0.631243 0.740140 S\n0.634069 0.114921 0.739767 S\n",
"nsites": 8,
"nelements": 5,
"elements": [
"Zn",
"Cu",
"Sn",
"Se",
"S"
],
"chemical_system": "Cu-S-Se-Sn-Zn",
"density": 4.774665708561909,
"density_atomic": 0.04729559054513124,
"volume": 169.1489609875174,
"volume_molar": 12.73298565593223,
"formula_full": "Zn1 Cu2 Sn1 Se1 S3",
"formula_reduced": "ZnCu2SnSeS3",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 0.6759432958333333,
"spacegroup": 1
}
]
}