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{
"id": "mp-568360",
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"structure_string": "Ce26 Zn116\n1.0\n14.560283 0.000000 0.000000\n-7.280142 12.609575 0.000000\n0.000000 0.000000 14.007479\nCe Zn\n26 116\ndirect\n0.794891 0.589781 0.948650 Ce\n0.410219 0.205109 0.551350 Ce\n0.082588 0.541294 0.750000 Ce\n0.205109 0.794891 0.448650 Ce\n0.205109 0.410219 0.448650 Ce\n0.872570 0.127430 0.250000 Ce\n0.205109 0.794891 0.051350 Ce\n0.541294 0.458706 0.250000 Ce\n0.127430 0.872570 0.750000 Ce\n0.127430 0.254860 0.750000 Ce\n0.410219 0.205109 0.948650 Ce\n0.794891 0.589781 0.551350 Ce\n0.872570 0.745140 0.250000 Ce\n0.794891 0.205109 0.551350 Ce\n0.589781 0.794891 0.051350 Ce\n0.917412 0.458706 0.250000 Ce\n0.254860 0.127430 0.250000 Ce\n0.000000 0.000000 0.500000 Ce\n0.458706 0.917412 0.750000 Ce\n0.205109 0.410219 0.051350 Ce\n0.745140 0.872570 0.750000 Ce\n0.541294 0.082588 0.250000 Ce\n0.458706 0.541294 0.750000 Ce\n0.000000 0.000000 0.000000 Ce\n0.589781 0.794891 0.448650 Ce\n0.794891 0.205109 0.948650 Ce\n0.474061 0.237030 0.157854 Zn\n0.964997 0.634420 0.397387 Zn\n0.201482 0.000000 0.000000 Zn\n0.730858 0.461716 0.750000 Zn\n0.333333 0.666667 0.097344 Zn\n0.905328 0.094672 0.843739 Zn\n0.718855 0.634469 0.750000 Zn\n0.035002 0.365580 0.897387 Zn\n0.762970 0.237030 0.342146 Zn\n0.365531 0.281145 0.750000 Zn\n0.128727 0.564363 0.142834 Zn\n0.905328 0.810655 0.843739 Zn\n0.669422 0.634420 0.397387 Zn\n0.964997 0.330578 0.397387 Zn\n0.035002 0.669422 0.602613 Zn\n0.666667 0.333333 0.597344 Zn\n0.000000 0.500000 0.500000 Zn\n0.634420 0.669422 0.602613 Zn\n0.000000 0.798518 0.500000 Zn\n0.398321 0.796642 0.948934 Zn\n0.564363 0.435637 0.857166 Zn\n0.915615 0.634469 0.750000 Zn\n0.094672 0.189345 0.343739 Zn\n0.201482 0.201482 0.000000 Zn\n0.634469 0.718855 0.250000 Zn\n0.269142 0.730858 0.250000 Zn\n0.000000 0.798518 0.000000 Zn\n1.000000 0.201482 0.000000 Zn\n1.000000 0.201482 0.500000 Zn\n0.634420 0.964997 0.602613 Zn\n0.798518 0.798518 0.000000 Zn\n0.669422 0.035002 0.102613 Zn\n0.500000 0.000000 0.500000 Zn\n0.237030 0.474061 0.657854 Zn\n0.333333 0.666667 0.750000 Zn\n0.094672 0.189345 0.156261 Zn\n0.128727 0.564363 0.357166 Zn\n0.237030 0.474061 0.842146 Zn\n0.398321 0.796642 0.551066 Zn\n0.798518 0.798518 0.500000 Zn\n0.461716 0.730858 0.250000 Zn\n0.365580 0.035002 0.397387 Zn\n0.435637 0.871273 0.357166 Zn\n0.718855 0.084385 0.750000 Zn\n0.094672 0.905328 0.156261 Zn\n0.094672 0.905328 0.343739 Zn\n0.634420 0.669422 0.897387 Zn\n0.201482 0.201482 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.435637 0.564363 0.357166 Zn\n0.666667 0.333333 0.902656 Zn\n0.601679 0.398321 0.051066 Zn\n0.905328 0.810655 0.656261 Zn\n0.035002 0.365580 0.602613 Zn\n0.730858 0.269142 0.750000 Zn\n0.905328 0.094672 0.656261 Zn\n0.964997 0.634420 0.102613 Zn\n0.084385 0.365531 0.250000 Zn\n0.601679 0.203358 0.448934 Zn\n0.203358 0.601679 0.948934 Zn\n0.762970 0.525939 0.157854 Zn\n0.564363 0.435637 0.642834 Zn\n0.798518 0.000000 0.500000 Zn\n0.964997 0.330578 0.102613 Zn\n0.500000 0.000000 0.000000 Zn\n0.365580 0.330578 0.397387 Zn\n0.669422 0.634420 0.102613 Zn\n0.333333 0.666667 0.402656 Zn\n0.000000 0.000000 0.250000 Zn\n0.762970 0.525939 0.342146 Zn\n0.810655 0.905328 0.156261 Zn\n0.915615 0.281145 0.750000 Zn\n0.564363 0.128727 0.642834 Zn\n0.330578 0.964997 0.897387 Zn\n0.435637 0.564363 0.142834 Zn\n0.035002 0.669422 0.897387 Zn\n0.669422 0.035002 0.397387 Zn\n0.601679 0.398321 0.448934 Zn\n0.796642 0.398321 0.448934 Zn\n0.871273 0.435637 0.857166 Zn\n0.365531 0.084385 0.750000 Zn\n0.330578 0.365580 0.897387 Zn\n0.237030 0.762970 0.657854 Zn\n0.084385 0.718855 0.250000 Zn\n0.525939 0.762970 0.842146 Zn\n0.189345 0.094672 0.843739 Zn\n0.810655 0.905328 0.343739 Zn\n0.666667 0.333333 0.250000 Zn\n0.398321 0.601679 0.948934 Zn\n0.000000 0.000000 0.750000 Zn\n0.203358 0.601679 0.551066 Zn\n0.398321 0.601679 0.551066 Zn\n0.189345 0.094672 0.656261 Zn\n0.525939 0.762970 0.657854 Zn\n0.762970 0.237030 0.157854 Zn\n0.500000 0.500000 0.500000 Zn\n0.796642 0.398321 0.051066 Zn\n0.237030 0.762970 0.842146 Zn\n0.634469 0.915615 0.250000 Zn\n0.330578 0.365580 0.602613 Zn\n0.601679 0.203358 0.051066 Zn\n0.871273 0.435637 0.642834 Zn\n0.201482 0.000000 0.500000 Zn\n0.365580 0.035002 0.102613 Zn\n0.330578 0.964997 0.602613 Zn\n0.564363 0.128727 0.857166 Zn\n0.281145 0.915615 0.250000 Zn\n0.281145 0.365531 0.250000 Zn\n0.000000 0.500000 0.000000 Zn\n0.474061 0.237030 0.342146 Zn\n0.634420 0.964997 0.897387 Zn\n0.798518 0.000000 0.000000 Zn\n0.365580 0.330578 0.102613 Zn\n0.269142 0.538284 0.250000 Zn\n0.435637 0.871273 0.142834 Zn\n0.538284 0.269142 0.750000 Zn\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Ce",
"Zn"
],
"chemical_system": "Ce-Zn",
"density": 7.251308755100779,
"density_atomic": 0.05521513000018693,
"volume": 2571.758863911382,
"volume_molar": 10.906685830459175,
"formula_full": "Ce26 Zn116",
"formula_reduced": "Ce13Zn58",
"formula_anonymous": "A13B58",
"energy": -339.68832368999995,
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"total_magnetization": 1.9683696,
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"updated_at": "2021-11-28T01:34:50.869000Z",
"spacegroup": 194
},
{
"id": "mp-604773",
"created_at": "2022-09-04T14:43:59.160337Z",
"structure_string": "Mo8 P9 H56 N12 Cl1 O56\n1.0\n9.821786 0.000000 0.000000\n0.000000 9.821786 0.000000\n0.000000 0.000000 14.841888\nMo P H N Cl O\n8 9 56 12 1 56\ndirect\n0.143910 0.370486 0.837553 Mo\n0.648174 0.123750 0.806592 Mo\n0.629514 0.143910 0.162447 Mo\n0.351826 0.876250 0.806592 Mo\n0.856090 0.629514 0.837553 Mo\n0.370486 0.856090 0.162447 Mo\n0.123750 0.351826 0.193408 Mo\n0.876250 0.648174 0.193408 Mo\n0.648238 0.822441 0.691404 P\n0.649568 0.858837 0.300086 P\n0.350432 0.141163 0.300086 P\n0.822441 0.351762 0.308596 P\n0.141163 0.649568 0.699914 P\n0.351762 0.177559 0.691404 P\n0.500000 0.500000 0.500000 P\n0.858837 0.350432 0.699914 P\n0.177559 0.648238 0.308596 P\n0.585532 0.512392 0.201868 H\n0.086564 0.998715 0.703415 H\n0.689407 0.046538 0.588348 H\n0.326738 0.665177 0.418608 H\n0.633298 0.893609 0.051994 H\n0.489956 0.585425 0.281696 H\n0.001285 0.086564 0.296585 H\n0.510044 0.414575 0.281696 H\n0.487608 0.585532 0.798132 H\n0.310593 0.953462 0.588348 H\n0.240456 0.123225 0.974954 H\n0.366702 0.106391 0.051994 H\n0.106391 0.633298 0.948006 H\n0.111859 0.220979 0.498846 H\n0.334823 0.326738 0.581392 H\n0.687373 0.735651 0.021641 H\n0.001897 0.085508 0.783483 H\n0.512392 0.414468 0.798132 H\n0.046538 0.310593 0.411652 H\n0.673262 0.334823 0.418608 H\n0.646083 0.011066 0.479578 H\n0.011066 0.353917 0.520422 H\n0.876775 0.240456 0.025046 H\n0.312627 0.264349 0.021641 H\n0.759544 0.876775 0.974954 H\n0.998103 0.914492 0.783483 H\n0.988934 0.646083 0.520422 H\n0.953462 0.689407 0.411652 H\n0.414468 0.487608 0.201868 H\n0.400729 0.168151 0.949540 H\n0.893609 0.366702 0.948006 H\n0.888141 0.779021 0.498846 H\n0.779021 0.111859 0.501154 H\n0.569207 0.750320 0.421092 H\n0.264349 0.687373 0.978359 H\n0.830444 0.619762 0.477079 H\n0.750320 0.430793 0.578908 H\n0.619762 0.169556 0.522921 H\n0.913436 0.001285 0.703415 H\n0.380238 0.830444 0.522921 H\n0.831849 0.400729 0.050460 H\n0.168151 0.599271 0.050460 H\n0.353917 0.988934 0.479578 H\n0.085508 0.998103 0.216517 H\n0.430793 0.249680 0.421092 H\n0.665177 0.673262 0.581392 H\n0.998715 0.913436 0.296585 H\n0.220979 0.888141 0.501154 H\n0.169556 0.380238 0.477079 H\n0.249680 0.569207 0.578908 H\n0.599271 0.831849 0.949540 H\n0.914492 0.001897 0.216517 H\n0.123225 0.759544 0.025046 H\n0.585425 0.510044 0.718304 H\n0.414575 0.489956 0.718304 H\n0.735651 0.312627 0.978359 H\n0.165478 0.670888 0.000060 N\n0.914350 0.682176 0.477186 N\n0.000000 0.000000 0.257114 N\n0.500000 0.500000 0.241987 N\n0.085650 0.317824 0.477186 N\n0.500000 0.500000 0.758013 N\n0.317824 0.914350 0.522814 N\n0.670888 0.834522 0.999940 N\n0.834522 0.329112 0.000060 N\n0.000000 0.000000 0.742886 N\n0.329112 0.165478 0.999940 N\n0.682176 0.085650 0.522814 N\n0.000000 0.000000 0.500000 Cl\n0.010195 0.331310 0.714860 O\n0.596735 0.269018 0.866458 O\n0.790712 0.467238 0.751055 O\n0.783962 0.781913 0.276284 O\n0.493099 0.812767 0.697155 O\n0.742493 0.580268 0.921462 O\n0.781913 0.216038 0.723716 O\n0.370322 0.472552 0.558276 O\n0.948355 0.765486 0.119794 O\n0.000000 0.500000 0.872271 O\n0.693219 0.773189 0.594699 O\n0.257507 0.419732 0.921462 O\n0.269826 0.714649 0.236317 O\n0.209288 0.532762 0.751055 O\n0.224285 0.929683 0.115869 O\n0.580268 0.257507 0.078538 O\n0.629678 0.527448 0.558276 O\n0.668690 0.010195 0.285140 O\n0.070317 0.224285 0.884131 O\n0.775715 0.070317 0.115869 O\n0.765486 0.051645 0.880206 O\n0.376030 0.162699 0.405261 O\n0.331310 0.989805 0.285140 O\n0.030696 0.702636 0.301680 O\n0.218087 0.783962 0.723716 O\n0.216038 0.218087 0.276284 O\n0.623970 0.837301 0.405261 O\n0.969304 0.297364 0.301680 O\n0.234514 0.948355 0.880206 O\n0.527448 0.370322 0.441724 O\n0.051645 0.234514 0.119794 O\n0.472552 0.629678 0.441724 O\n0.285351 0.269826 0.763683 O\n0.837301 0.376030 0.594739 O\n0.226811 0.693219 0.405301 O\n0.500000 0.000000 0.835242 O\n0.419732 0.742493 0.078538 O\n0.000000 0.500000 0.164758 O\n0.730982 0.596735 0.133542 O\n0.989805 0.668690 0.714860 O\n0.812767 0.506901 0.302845 O\n0.506901 0.187233 0.697155 O\n0.306781 0.226811 0.594699 O\n0.929683 0.775715 0.884131 O\n0.269018 0.403265 0.133542 O\n0.730174 0.285351 0.236317 O\n0.500000 0.000000 0.127729 O\n0.162699 0.623970 0.594739 O\n0.187233 0.493099 0.302845 O\n0.532762 0.790712 0.248945 O\n0.297364 0.030696 0.698320 O\n0.773189 0.306781 0.405301 O\n0.714649 0.730174 0.763683 O\n0.702636 0.969304 0.698320 O\n0.467238 0.209288 0.248945 O\n0.403265 0.730982 0.866458 O\n",
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"elements": [
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"N",
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"O"
],
"chemical_system": "Cl-H-Mo-N-O-P",
"density": 2.554120316544042,
"density_atomic": 0.09917866534797189,
"volume": 1431.7595372128465,
"volume_molar": 6.07201230110438,
"formula_full": "Mo8 P9 H56 N12 Cl1 O56",
"formula_reduced": "Mo8P9H56N12ClO56",
"formula_anonymous": "AB8C9D12E56F56",
"energy": -918.18840761,
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"updated_at": "2021-11-28T01:36:20.053000Z",
"spacegroup": 81
},
{
"id": "mp-1205088",
"created_at": "2022-09-04T14:42:23.308558Z",
"structure_string": "La26 Hg116\n1.0\n0.000000 0.000000 -15.833039\n-8.183874 -14.174713 0.000000\n-8.183874 14.174713 0.000000\nLa Hg\n26 116\ndirect\n0.500000 0.000000 -0.000000 La\n-0.000000 0.000000 -0.000000 La\n0.750000 0.456060 0.912120 La\n0.750000 0.456064 0.543936 La\n0.750000 0.087880 0.543940 La\n0.250000 0.543940 0.087880 La\n0.250000 0.543936 0.456064 La\n0.250000 0.912120 0.456060 La\n0.750000 0.125732 0.251460 La\n0.750000 0.125721 0.874279 La\n0.750000 0.748540 0.874268 La\n0.250000 0.874268 0.748540 La\n0.250000 0.874279 0.125721 La\n0.250000 0.251460 0.125732 La\n0.554182 0.794203 0.588412 La\n0.554201 0.794204 0.205796 La\n0.554182 0.411588 0.205797 La\n0.445818 0.205797 0.411588 La\n0.445799 0.205796 0.794204 La\n0.445818 0.588412 0.794203 La\n0.054182 0.205797 0.411588 La\n0.054201 0.205796 0.794204 La\n0.054182 0.588412 0.794203 La\n0.945818 0.794203 0.588412 La\n0.945799 0.794204 0.205796 La\n0.945818 0.411588 0.205797 La\n0.750000 0.999998 0.000002 Hg\n0.250000 0.000002 0.999998 Hg\n0.250000 0.666673 0.333327 Hg\n0.750000 0.333327 0.666673 Hg\n0.592256 0.666679 0.333321 Hg\n0.407744 0.333321 0.666679 Hg\n0.092256 0.333321 0.666679 Hg\n0.907744 0.666679 0.333321 Hg\n0.500000 0.500000 -0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n-0.000000 0.000000 0.500000 Hg\n0.750000 0.732958 0.465919 Hg\n0.750000 0.732967 0.267033 Hg\n0.750000 0.534081 0.267042 Hg\n0.250000 0.267042 0.534081 Hg\n0.250000 0.267033 0.732967 Hg\n0.250000 0.465919 0.732958 Hg\n0.499999 0.801521 0.000001 Hg\n0.500000 0.198481 0.198481 Hg\n0.500001 0.000001 0.801521 Hg\n0.500001 0.198479 0.999999 Hg\n0.499999 0.999999 0.198479 Hg\n0.500000 0.801519 0.801519 Hg\n0.999999 0.198479 0.999999 Hg\n-0.000000 0.801519 0.801519 Hg\n0.000001 0.999999 0.198479 Hg\n0.000001 0.801521 0.000001 Hg\n0.999999 0.000001 0.801521 Hg\n-0.000000 0.198481 0.198481 Hg\n0.750000 0.921149 0.645676 Hg\n0.750000 0.724528 0.078843 Hg\n0.750000 0.354321 0.275473 Hg\n0.750000 0.724527 0.645679 Hg\n0.750000 0.354324 0.078851 Hg\n0.750000 0.921157 0.275472 Hg\n0.250000 0.078851 0.354324 Hg\n0.250000 0.275472 0.921157 Hg\n0.250000 0.645679 0.724527 Hg\n0.250000 0.275473 0.354321 Hg\n0.250000 0.645676 0.921149 Hg\n0.250000 0.078843 0.724528 Hg\n0.656716 0.906605 0.813209 Hg\n0.656718 0.906604 0.093396 Hg\n0.656716 0.186791 0.093395 Hg\n0.343284 0.093395 0.186791 Hg\n0.343282 0.093396 0.906604 Hg\n0.343284 0.813209 0.906605 Hg\n0.156716 0.093395 0.186791 Hg\n0.156718 0.093396 0.906604 Hg\n0.156716 0.813209 0.906605 Hg\n0.843284 0.906605 0.813209 Hg\n0.843282 0.906604 0.093396 Hg\n0.843284 0.186791 0.093395 Hg\n0.148122 0.440060 0.880122 Hg\n0.148115 0.440058 0.559942 Hg\n0.148122 0.119878 0.559940 Hg\n0.851878 0.559940 0.119878 Hg\n0.851885 0.559942 0.440058 Hg\n0.851878 0.880122 0.440060 Hg\n0.648122 0.559940 0.119878 Hg\n0.648115 0.559942 0.440058 Hg\n0.648122 0.880122 0.440060 Hg\n0.351878 0.440060 0.880122 Hg\n0.351885 0.440058 0.559942 Hg\n0.351878 0.119878 0.559940 Hg\n0.557254 0.399137 0.798279 Hg\n0.557242 0.399133 0.600867 Hg\n0.557254 0.201721 0.600863 Hg\n0.442746 0.600863 0.201721 Hg\n0.442758 0.600867 0.399133 Hg\n0.442746 0.798279 0.399137 Hg\n0.057254 0.600863 0.201721 Hg\n0.057242 0.600867 0.399133 Hg\n0.057254 0.798279 0.399137 Hg\n0.942746 0.399137 0.798279 Hg\n0.942758 0.399133 0.600867 Hg\n0.942746 0.201721 0.600863 Hg\n0.158392 0.767916 0.535836 Hg\n0.158391 0.767923 0.232077 Hg\n0.158392 0.464164 0.232084 Hg\n0.841608 0.232084 0.464164 Hg\n0.841609 0.232077 0.767923 Hg\n0.841608 0.535836 0.767916 Hg\n0.658392 0.232084 0.464164 Hg\n0.658391 0.232077 0.767923 Hg\n0.658392 0.535836 0.767916 Hg\n0.341608 0.767916 0.535836 Hg\n0.341609 0.767923 0.232077 Hg\n0.341608 0.464164 0.232084 Hg\n0.603001 0.636806 0.962936 Hg\n0.603000 0.326138 0.363198 Hg\n0.603000 0.037058 0.673862 Hg\n0.603000 0.326138 0.962942 Hg\n0.603001 0.037064 0.363194 Hg\n0.603000 0.636802 0.673862 Hg\n0.396999 0.363194 0.037064 Hg\n0.397000 0.673862 0.636802 Hg\n0.397000 0.962942 0.326138 Hg\n0.397000 0.673862 0.037058 Hg\n0.396999 0.962936 0.636806 Hg\n0.397000 0.363198 0.326138 Hg\n0.103001 0.363194 0.037064 Hg\n0.103000 0.673862 0.636802 Hg\n0.103000 0.962942 0.326138 Hg\n0.103000 0.673862 0.037058 Hg\n0.103001 0.962936 0.636806 Hg\n0.103000 0.363198 0.326138 Hg\n0.896999 0.636806 0.962936 Hg\n0.897000 0.326138 0.363198 Hg\n0.897000 0.037058 0.673862 Hg\n0.897000 0.326138 0.962942 Hg\n0.896999 0.037064 0.363194 Hg\n0.897000 0.636802 0.673862 Hg\n",
"nsites": 142,
"nelements": 2,
"elements": [
"La",
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{
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"updated_at": "2021-11-28T01:37:28.099000Z",
"spacegroup": 62
},
{
"id": "mp-640818",
"created_at": "2022-09-04T14:44:16.022995Z",
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}
]
}