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{
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"structure_string": "Na4 Al3 Si3 Cl1 O12\n1.0\n6.300551 -0.019019 4.411558\n0.002271 6.300580 4.411558\n-0.013340 -0.013295 8.834682\nNa Al Si Cl O\n4 3 3 1 12\ndirect\n0.644945 -0.001002 0.347825 Na\n0.348140 -0.003875 0.003985 Na\n0.003875 0.651860 -0.003984 Na\n0.001002 0.355055 0.652175 Na\n0.748674 0.251326 0.500000 Al\n0.249000 0.252149 0.258594 Al\n0.747851 0.751000 0.741406 Al\n0.491086 0.488272 0.758695 Si\n0.253626 0.746374 0.500000 Si\n0.511728 0.508914 0.241305 Si\n0.999646 0.000353 0.000000 Cl\n0.997689 0.290755 0.435137 O\n0.710271 0.448358 0.280211 O\n0.289403 0.423055 0.997061 O\n0.012004 0.698174 0.698380 O\n0.551642 0.289729 0.719789 O\n0.709245 0.002311 0.564863 O\n0.301826 0.987996 0.301621 O\n0.414976 0.696342 0.588044 O\n0.436058 0.303296 0.284260 O\n0.696704 0.563942 0.715740 O\n0.576945 0.710597 0.002939 O\n0.303658 0.585024 0.411957 O\n",
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{
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{
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"updated_at": "2022-09-04T14:38:31.045819Z",
"structure_string": "Sr4 Cr2 Cu2 S2 O6\n1.0\n3.908997 0.000000 0.000000\n0.000000 3.908997 0.000000\n0.000000 -0.000000 15.523643\nSr Cr Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184591 Sr\n0.000000 0.500000 0.815409 Sr\n0.500000 0.000000 0.411715 Sr\n0.000000 0.500000 0.588285 Sr\n0.000000 0.500000 0.307983 Cr\n0.500000 0.000000 0.692017 Cr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092914 S\n0.500000 0.000000 0.907086 S\n0.500000 0.500000 0.288847 O\n0.000000 0.000000 0.288847 O\n0.000000 0.000000 0.711153 O\n0.500000 0.500000 0.711153 O\n0.000000 0.500000 0.429640 O\n0.500000 0.000000 0.570359 O\n",
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{
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"structure_string": "Li2 Fe2 P4 H3 O16\n1.0\n4.798979 -0.018903 -1.143089\n0.262958 7.983408 -0.070326\n0.050736 -0.023833 7.237605\nLi Fe P H O\n2 2 4 3 16\ndirect\n0.360981 0.850538 0.828084 Li\n0.628958 0.149550 0.173478 Li\n0.498308 0.501767 0.001640 Fe\n-0.001690 0.997479 0.496558 Fe\n0.120774 0.341036 0.265086 P\n0.371383 0.849193 0.236623 P\n0.626663 0.152799 0.754314 P\n0.875078 0.659289 0.735654 P\n0.963893 0.014926 0.985112 H\n0.330303 0.396523 0.571029 H\n0.661046 0.604368 0.430182 H\n0.652973 0.682575 0.854460 O\n0.845583 0.165085 0.629941 O\n0.761645 0.554274 0.554543 O\n0.610998 0.962703 0.332625 O\n0.481427 0.668076 0.216783 O\n0.770214 0.079430 0.955175 O\n0.345220 0.319306 0.148177 O\n0.158488 0.834574 0.369487 O\n0.516345 0.330117 0.784627 O\n0.392564 0.034856 0.668349 O\n0.229224 0.446170 0.446934 O\n0.861819 0.429231 0.147968 O\n0.134531 0.569895 0.851242 O\n0.958565 0.836395 0.680983 O\n0.232137 0.924802 0.044771 O\n0.038751 0.163085 0.318165 O\n",
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{
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"structure_string": "Sr2 Y1 Tl1 Ni2 O7\n1.0\n3.754579 0.000000 0.000000\n0.000000 3.754579 -0.000000\n0.000000 0.000000 12.234038\nSr Y Tl Ni O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.206314 Sr\n0.500000 0.500000 0.793686 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.356909 Ni\n0.000000 0.000000 0.643091 Ni\n0.000000 0.500000 0.381465 O\n0.500000 0.000000 0.381465 O\n0.000000 0.500000 0.618535 O\n0.500000 0.000000 0.618535 O\n0.000000 0.000000 0.183142 O\n0.000000 0.000000 0.816858 O\n0.500000 0.500000 0.000000 O\n",
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"structure_string": "H5 Pb1 C1 I3 N2\n1.0\n6.485829 0.000000 -0.000000\n0.000001 6.309774 -0.000000\n0.000000 -0.000000 6.406172\nH Pb C I N\n5 1 1 3 2\ndirect\n0.500000 0.702377 0.500000 H\n0.809213 0.525516 0.500000 H\n0.697814 0.272378 0.500000 H\n0.302186 0.272378 0.500000 H\n0.190787 0.525516 0.500000 H\n-0.000000 0.945151 0.000000 Pb\n0.500001 0.529021 0.500000 C\n0.500000 0.958176 0.000000 I\n-0.000000 0.444192 0.000000 I\n-0.000000 0.926661 0.500000 I\n0.679605 0.433572 0.500000 N\n0.320393 0.433572 0.500000 N\n",
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"structure_string": "Y2 Ni6 Se4 Cl2 O16\n1.0\n0.000000 6.842299 -0.000185\n6.289698 0.000000 0.000000\n0.000000 -0.000511 -9.436107\nY Ni Se Cl O\n2 6 4 2 16\ndirect\n0.261962 0.750000 0.750000 Y\n0.738038 0.250000 0.250000 Y\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.208590 0.250000 0.250000 Ni\n0.791410 0.750000 0.750000 Ni\n0.000000 0.000000 0.500000 Ni\n0.592412 0.750000 0.437450 Se\n0.407588 0.250000 0.562550 Se\n0.407585 0.250000 0.937451 Se\n0.592415 0.750000 0.062549 Se\n0.173116 0.750000 0.250002 Cl\n0.826885 0.250000 0.749998 Cl\n0.250551 0.034687 0.588106 O\n0.250551 0.465313 0.588106 O\n0.749450 0.534687 0.088105 O\n0.015270 0.250000 0.389916 O\n0.984730 0.750000 0.610084 O\n0.749450 0.965314 0.088105 O\n0.250550 0.034687 0.911895 O\n0.984730 0.750000 0.889915 O\n0.749449 0.965313 0.411894 O\n0.749449 0.534687 0.411894 O\n0.250550 0.465314 0.911895 O\n0.425976 0.250000 0.378875 O\n0.574024 0.750000 0.878876 O\n0.425976 0.250000 0.121123 O\n0.015271 0.250000 0.110085 O\n0.574024 0.750000 0.621125 O\n",
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"structure_string": "Li2 Fe2 P4 H2 O16\n1.0\n0.000000 4.757690 0.011371\n7.998810 0.000000 0.000000\n0.000000 -1.858020 -7.194030\nLi Fe P H O\n2 2 4 2 16\ndirect\n0.856562 0.625515 0.396615 Li\n0.143438 0.125515 0.603385 Li\n0.252087 0.499274 0.764451 Fe\n0.747913 -0.000726 0.235549 Fe\n0.879446 0.648576 0.011504 P\n0.120554 0.148576 0.988496 P\n0.377080 0.847442 0.501151 P\n0.622920 0.347442 0.498849 P\n0.717134 0.985804 0.736695 H\n0.282866 0.485804 0.263305 H\n0.607330 0.827859 0.385193 O\n0.499652 0.446619 0.316210 O\n0.378887 0.048154 0.113312 O\n0.209759 0.325514 0.948400 O\n0.500348 0.946619 0.683790 O\n0.392670 0.327859 0.614807 O\n0.106333 0.665080 0.890561 O\n0.893667 0.165080 0.109439 O\n0.263891 0.677961 0.542395 O\n0.124676 0.963327 0.396479 O\n0.000278 0.553620 0.190830 O\n0.736109 0.177961 0.457606 O\n0.790241 0.825514 0.051600 O\n0.875324 0.463327 0.603521 O\n0.999722 0.053620 0.809170 O\n0.621113 0.548154 0.886688 O\n",
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"structure_string": "H14 C22 S2 N2 O2\n1.0\n3.816128 -0.006858 0.305261\n0.562246 9.661233 3.580738\n0.009086 0.033981 11.075707\nH C S N O\n14 22 2 2 2\ndirect\n0.178533 0.227534 0.666049 H\n0.103380 0.832839 0.432324 H\n0.624469 0.082110 0.723569 H\n0.625694 0.582376 0.723478 H\n0.542484 0.186216 0.492372 H\n0.543803 0.686479 0.492279 H\n0.930090 0.644470 0.891256 H\n0.102098 0.332549 0.432397 H\n0.507321 0.370559 0.057361 H\n0.507096 0.870467 0.057354 H\n0.458518 0.274413 0.306746 H\n0.458068 0.774265 0.306733 H\n0.179644 0.727760 0.665980 H\n0.929822 0.144497 0.891260 H\n0.914094 0.899584 0.711494 C\n0.825103 0.519883 0.441816 C\n0.825132 0.019916 0.441822 C\n0.962118 0.358144 0.852213 C\n0.040177 0.828684 0.628344 C\n0.039611 0.328568 0.628377 C\n0.998068 0.388613 0.495745 C\n0.998700 0.888763 0.495711 C\n0.914167 0.399601 0.711487 C\n0.962021 0.858133 0.852220 C\n0.683446 0.085984 0.528402 C\n0.792441 0.593645 0.304189 C\n0.730308 0.028311 0.658759 C\n0.730985 0.528452 0.658708 C\n0.792533 0.093705 0.304196 C\n0.842637 0.189029 0.062627 C\n0.842656 0.688990 0.062624 C\n0.611186 0.220364 0.250321 C\n0.610975 0.720275 0.250311 C\n0.636455 0.273788 0.115201 C\n0.636317 0.773717 0.115192 C\n0.684112 0.586113 0.528352 C\n0.999054 0.539949 0.181802 S\n0.998980 0.039972 0.181805 S\n0.929389 0.221569 0.930042 N\n0.929487 0.721547 0.930042 N\n0.003414 0.450188 0.898188 O\n0.003092 0.950197 0.898195 O\n",
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"structure_string": "K2 Mn2 P2 H4 O10\n1.0\n4.861874 0.000000 0.000000\n0.000000 5.703418 0.000000\n0.000000 0.000000 8.317321\nK Mn P H O\n2 2 2 4 10\ndirect\n0.628104 0.500000 0.458423 K\n0.128105 0.000000 0.541577 K\n0.522970 0.500000 0.019992 Mn\n0.022970 0.000000 0.980008 Mn\n0.083397 0.500000 0.778574 P\n0.583397 0.000000 0.221426 P\n0.073178 0.361382 0.202152 H\n0.573177 0.138618 0.797848 H\n0.073178 0.638618 0.202152 H\n0.573177 0.861382 0.797848 H\n0.725027 0.781519 0.138394 O\n0.194448 0.500000 0.214205 O\n0.694448 0.000000 0.785795 O\n0.272435 0.000000 0.184868 O\n0.772435 0.500000 0.815132 O\n0.635233 0.000000 0.402433 O\n0.135233 0.500000 0.597567 O\n0.725027 0.218482 0.138394 O\n0.225027 0.281519 0.861606 O\n0.225027 0.718482 0.861606 O\n",
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{
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"structure_string": "Y2 Cr6 Se4 Cl2 O16\n1.0\n6.496835 0.000000 0.000000\n0.000000 7.004044 0.000000\n0.000000 0.000000 9.619688\nY Cr Se Cl O\n2 6 4 2 16\ndirect\n0.000000 0.731547 0.500000 Y\n0.500000 0.268452 0.000000 Y\n0.250000 0.000000 0.250000 Cr\n0.250000 0.000000 0.750000 Cr\n0.749999 0.000000 0.250000 Cr\n0.500000 0.789738 0.000000 Cr\n0.000000 0.210261 0.500000 Cr\n0.749999 0.000000 0.750000 Cr\n0.000000 0.415986 0.816883 Se\n0.500000 0.584014 0.683117 Se\n0.500000 0.584014 0.316883 Se\n0.000000 0.415986 0.183117 Se\n0.000000 0.852002 0.000000 Cl\n0.500000 0.147998 0.500000 Cl\n0.708557 0.738312 0.659250 O\n0.291442 0.738312 0.659250 O\n0.208558 0.261687 0.159250 O\n0.500000 -0.001450 0.863874 O\n0.000000 0.001450 0.636126 O\n0.791442 0.261687 0.159250 O\n0.708557 0.738312 0.340750 O\n0.000000 0.001450 0.363874 O\n0.791442 0.261687 0.840751 O\n0.208558 0.261687 0.840751 O\n0.291442 0.738312 0.340750 O\n0.500000 0.567459 0.865318 O\n0.000000 0.432540 0.365318 O\n0.500000 0.567459 0.134682 O\n0.500000 -0.001450 0.136126 O\n0.000000 0.432540 0.634683 O\n",
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"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-O-Se-Y",
"density": 4.296205934333293,
"density_atomic": 0.06853454996463215,
"volume": 437.7354198062402,
"volume_molar": 8.787014379036235,
"formula_full": "Y2 Cr6 Se4 Cl2 O16",
"formula_reduced": "YCr3Se2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy_above_hull": 3.156442430055556,
"spacegroup": 59
},
{
"id": "jvasp-116892",
"created_at": "2022-09-04T14:38:34.729084Z",
"updated_at": "2022-09-04T14:38:34.729110Z",
"structure_string": "Na5 Ni2 P2 C2 O14\n1.0\n6.472785 -0.000000 0.000000\n0.000000 5.084320 0.121404\n-0.000000 -0.045407 8.855976\nNa Ni P C O\n5 2 2 2 14\ndirect\n0.262732 0.240202 0.257030 Na\n0.737268 0.240202 0.257030 Na\n0.753687 0.756425 0.741540 Na\n0.246312 0.756425 0.741540 Na\n-0.000000 0.228743 0.923297 Na\n-0.000000 0.777272 0.350869 Ni\n0.500000 0.221785 0.653381 Ni\n-0.000000 0.295063 0.580915 P\n0.500000 0.707113 0.420595 P\n-0.000000 0.720185 0.067962 C\n0.500000 0.280675 0.927216 C\n-0.000000 0.600059 0.553951 O\n0.500000 0.483215 0.834289 O\n0.187562 0.217727 0.683085 O\n0.812437 0.217727 0.683085 O\n0.500000 0.849295 0.572818 O\n0.500000 0.400926 0.454424 O\n-0.000000 0.944146 0.137491 O\n0.691896 0.778604 0.323836 O\n0.308104 0.778604 0.323836 O\n-0.000000 0.507925 0.150963 O\n0.500000 0.055132 0.855880 O\n0.500000 0.294241 0.068474 O\n-0.000000 0.157425 0.428537 O\n-0.000000 0.713931 0.922912 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 3.089384607989215,
"density_atomic": 0.0857682111409479,
"volume": 291.483285793568,
"volume_molar": 7.021413504944699,
"formula_full": "Na5 Ni2 P2 C2 O14",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy_above_hull": 2.4962419920000007,
"spacegroup": 6
}
]
}