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{
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{
"id": "mp-3958",
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{
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"formula_full": "K3 Cu8 Se6",
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{
"id": "mp-569282",
"created_at": "2022-09-04T14:48:23.103000Z",
"structure_string": "Li4 Ca40 Mg4 Sb36\n1.0\n11.964099 0.000000 0.000000\n0.000000 11.964099 0.000000\n0.000000 0.000000 17.184808\nLi Ca Mg Sb\n4 40 4 36\ndirect\n0.777772 0.222228 0.500000 Li\n0.222228 0.777772 0.500000 Li\n0.722228 0.722228 0.000000 Li\n0.277772 0.277772 0.000000 Li\n0.485103 0.838168 0.102995 Ca\n0.514897 0.161832 0.897005 Ca\n0.248420 0.511735 0.689898 Ca\n0.000000 0.000000 0.643645 Ca\n0.751580 0.488265 0.310102 Ca\n0.488265 0.751580 0.689898 Ca\n0.014897 0.338168 0.397005 Ca\n0.161832 0.514897 0.897005 Ca\n0.011735 0.251580 0.189898 Ca\n0.338168 0.014897 0.602995 Ca\n0.511735 0.248420 0.689898 Ca\n0.748420 0.988265 0.810102 Ca\n0.838168 0.485103 0.102995 Ca\n0.988265 0.748420 0.810102 Ca\n0.661832 0.985103 0.397005 Ca\n0.338168 0.014897 0.397005 Ca\n0.500000 0.500000 0.856355 Ca\n0.751580 0.488265 0.689898 Ca\n0.985103 0.661832 0.397005 Ca\n0.014897 0.338168 0.602995 Ca\n0.248420 0.511735 0.310102 Ca\n0.818334 0.181666 0.000000 Ca\n0.511735 0.248420 0.310102 Ca\n0.838168 0.485103 0.897005 Ca\n0.500000 0.500000 0.143645 Ca\n0.985103 0.661832 0.602995 Ca\n0.748420 0.988265 0.189898 Ca\n0.488265 0.751580 0.310102 Ca\n0.988265 0.748420 0.189898 Ca\n0.681666 0.681666 0.500000 Ca\n0.251580 0.011735 0.189898 Ca\n0.661832 0.985103 0.602995 Ca\n0.011735 0.251580 0.810102 Ca\n0.318334 0.318334 0.500000 Ca\n0.514897 0.161832 0.102995 Ca\n0.000000 0.000000 0.356355 Ca\n0.251580 0.011735 0.810102 Ca\n0.485103 0.838168 0.897005 Ca\n0.161832 0.514897 0.102995 Ca\n0.181666 0.818334 0.000000 Ca\n0.102412 0.102412 0.000000 Mg\n0.397588 0.602412 0.500000 Mg\n0.602412 0.397588 0.500000 Mg\n0.897588 0.897588 0.000000 Mg\n0.223539 0.223539 0.319373 Sb\n0.370837 0.629163 0.000000 Sb\n0.186125 0.813875 0.670987 Sb\n0.629163 0.370837 0.000000 Sb\n0.313875 0.313875 0.829013 Sb\n0.333720 0.031406 0.000000 Sb\n0.500000 0.000000 0.750000 Sb\n0.833720 0.468594 0.500000 Sb\n0.313875 0.313875 0.170987 Sb\n0.686125 0.686125 0.170987 Sb\n0.500000 0.000000 0.250000 Sb\n0.723539 0.276461 0.819373 Sb\n0.813875 0.186125 0.329013 Sb\n0.186125 0.813875 0.329013 Sb\n0.870837 0.870837 0.500000 Sb\n0.166280 0.531406 0.500000 Sb\n0.776461 0.776461 0.680627 Sb\n0.813875 0.186125 0.670987 Sb\n0.000000 0.000000 0.865468 Sb\n0.776461 0.776461 0.319373 Sb\n0.500000 0.500000 0.365468 Sb\n0.968594 0.666280 0.000000 Sb\n0.686125 0.686125 0.829013 Sb\n0.500000 0.500000 0.634532 Sb\n0.276461 0.723539 0.180627 Sb\n0.031406 0.333720 0.000000 Sb\n0.531406 0.166280 0.500000 Sb\n0.276461 0.723539 0.819373 Sb\n0.666280 0.968594 0.000000 Sb\n0.468594 0.833720 0.500000 Sb\n0.223539 0.223539 0.680627 Sb\n0.129163 0.129163 0.500000 Sb\n0.723539 0.276461 0.180627 Sb\n0.000000 0.000000 0.134532 Sb\n0.000000 0.500000 0.750000 Sb\n0.000000 0.500000 0.250000 Sb\n",
"nsites": 84,
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"elements": [
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"Sb"
],
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"density": 4.125624286067264,
"density_atomic": 0.03414873384349855,
"volume": 2459.8276581780924,
"volume_molar": 17.635033812963854,
"formula_full": "Li4 Ca40 Mg4 Sb36",
"formula_reduced": "LiCa10MgSb9",
"formula_anonymous": "ABC9D10",
"energy": -330.68420632,
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"updated_at": "2021-11-28T01:39:08.538000Z",
"spacegroup": 136
},
{
"id": "mp-1084",
"created_at": "2022-09-04T14:48:24.539561Z",
"structure_string": "Zr1 B12\n1.0\n0.000000 3.704406 3.704406\n3.704406 0.000000 3.704406\n3.704406 3.704406 0.000000\nZr B\n1 12\ndirect\n0.000000 0.000000 0.000000 Zr\n0.839084 0.160916 0.500000 B\n0.160916 0.839084 0.500000 B\n0.500000 0.839084 0.160916 B\n0.160916 0.500000 0.500000 B\n0.500000 0.500000 0.839084 B\n0.500000 0.500000 0.160916 B\n0.500000 0.839084 0.500000 B\n0.160916 0.500000 0.839084 B\n0.839084 0.500000 0.500000 B\n0.500000 0.160916 0.500000 B\n0.839084 0.500000 0.160916 B\n0.500000 0.160916 0.839084 B\n",
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"elements": [
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"density": 3.608852766615364,
"density_atomic": 0.12786674792826944,
"volume": 101.66833997602511,
"volume_molar": 4.709700416701217,
"formula_full": "Zr1 B12",
"formula_reduced": "ZrB12",
"formula_anonymous": "AB12",
"energy": -91.45613101,
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"updated_at": "2021-11-28T01:39:19.366000Z",
"spacegroup": 225
},
{
"id": "mp-15671",
"created_at": "2022-09-04T14:48:16.522912Z",
"structure_string": "Re6 B2\n1.0\n1.455842 -4.705123 0.000000\n1.455842 4.705123 0.000000\n0.000000 0.000000 7.368135\nRe B\n6 2\ndirect\n0.133089 0.866911 0.434569 Re\n0.866911 0.133089 0.565431 Re\n0.576551 0.423449 0.750000 Re\n0.423449 0.576551 0.250000 Re\n0.133089 0.866911 0.065431 Re\n0.866911 0.133089 0.934569 Re\n0.744825 0.255175 0.250000 B\n0.255175 0.744825 0.750000 B\n",
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"volume": 100.9422069165818,
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"formula_full": "Re6 B2",
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"updated_at": "2021-11-28T01:38:52.359000Z",
"spacegroup": 63
},
{
"id": "mp-24356",
"created_at": "2022-09-04T14:48:22.444580Z",
"structure_string": "Cd4 H16 N4 Cl12\n1.0\n4.087392 0.000000 0.000000\n0.000000 9.324459 0.000000\n0.000000 0.000000 14.921204\nCd H N Cl\n4 16 4 12\ndirect\n0.750000 0.837163 0.059533 Cd\n0.250000 0.162837 0.940467 Cd\n0.750000 0.337163 0.440467 Cd\n0.250000 0.662837 0.559533 Cd\n0.047832 0.383099 0.194147 H\n0.547832 0.616901 0.805853 H\n0.452168 0.883099 0.305853 H\n0.952168 0.116901 0.694147 H\n0.952168 0.616901 0.805853 H\n0.452168 0.383099 0.194147 H\n0.547832 0.116901 0.694147 H\n0.047832 0.883099 0.305853 H\n0.750000 0.465202 0.779408 H\n0.250000 0.534798 0.220592 H\n0.750000 0.965202 0.720592 H\n0.250000 0.034798 0.279408 H\n0.750000 0.518938 0.886687 H\n0.250000 0.481062 0.113313 H\n0.750000 0.018938 0.613313 H\n0.250000 0.981062 0.386687 H\n0.250000 0.946270 0.320835 N\n0.750000 0.053730 0.679165 N\n0.250000 0.446270 0.179165 N\n0.750000 0.553730 0.820835 N\n0.750000 0.734726 0.220199 Cl\n0.250000 0.265274 0.779801 Cl\n0.750000 0.234726 0.279801 Cl\n0.250000 0.765274 0.720199 Cl\n0.250000 0.672003 0.004519 Cl\n0.750000 0.327997 0.995481 Cl\n0.250000 0.172003 0.495481 Cl\n0.750000 0.827997 0.504519 Cl\n0.750000 0.974057 0.901532 Cl\n0.250000 0.025943 0.098468 Cl\n0.750000 0.474057 0.598468 Cl\n0.250000 0.525943 0.401532 Cl\n",
"nsites": 36,
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],
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"density": 2.765874689154506,
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"volume": 568.6876569980673,
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"formula_full": "Cd4 H16 N4 Cl12",
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"energy": -150.04320062000002,
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"spacegroup": 62
},
{
"id": "mp-1193103",
"created_at": "2022-09-04T14:48:16.525403Z",
"structure_string": "Cu4 Se4 O20\n1.0\n6.224675 0.000000 0.000000\n0.000000 7.962212 0.000000\n-6.080101 0.000000 8.817968\nCu Se O\n4 4 20\ndirect\n0.175968 0.144528 0.030243 Cu\n0.175968 0.355472 0.530243 Cu\n0.824032 0.855472 0.969757 Cu\n0.824032 0.644528 0.469757 Cu\n0.219954 0.625046 0.335984 Se\n0.219954 0.874954 0.835984 Se\n0.780046 0.374954 0.664016 Se\n0.780046 0.125046 0.164016 Se\n0.067471 0.801562 0.245851 O\n0.067471 0.698438 0.745851 O\n0.932529 0.198438 0.754149 O\n0.932529 0.301562 0.254149 O\n0.867432 0.095634 0.025932 O\n0.867432 0.404366 0.525932 O\n0.132568 0.904366 0.974068 O\n0.132568 0.595634 0.474068 O\n0.538098 0.692454 0.479059 O\n0.538098 0.807546 0.979059 O\n0.461902 0.307546 0.520941 O\n0.461902 0.192454 0.020941 O\n0.615445 0.973356 0.381773 O\n0.615445 0.526644 0.881773 O\n0.384555 0.026644 0.618227 O\n0.384555 0.473356 0.118227 O\n0.232997 0.371811 0.121484 O\n0.232997 0.128189 0.621484 O\n0.767003 0.628189 0.878516 O\n0.767003 0.871811 0.378516 O\n",
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"elements": [
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"volume": 437.03773471951644,
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"formula_full": "Cu4 Se4 O20",
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"energy": -143.66270342,
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"spacegroup": 14
},
{
"id": "mp-707392",
"created_at": "2022-09-04T14:48:15.838481Z",
"structure_string": "Mg3 B2 P2 H18 O20\n1.0\n6.364843 0.000000 0.000000\n1.832356 6.098395 0.000000\n0.830462 0.820482 9.839264\nMg B P H O\n3 2 2 18 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.683094 0.657814 0.667926 Mg\n0.316906 0.342186 0.332074 Mg\n0.772807 0.121164 0.712086 B\n0.227193 0.878836 0.287914 B\n0.142999 0.756631 0.721521 P\n0.857001 0.243369 0.278479 P\n0.297382 0.694409 0.123233 H\n0.702618 0.305591 0.876767 H\n0.504402 0.910265 0.365926 H\n0.495598 0.089735 0.634074 H\n0.310234 0.682050 0.462084 H\n0.689766 0.317950 0.537916 H\n0.130747 0.349557 0.852301 H\n0.869253 0.650443 0.147699 H\n0.331817 0.138183 0.862408 H\n0.668183 0.861817 0.137592 H\n0.318608 0.344166 0.054819 H\n0.681392 0.655834 0.945181 H\n0.445113 0.661591 0.892721 H\n0.554887 0.338409 0.107279 H\n0.156959 0.159494 0.566692 H\n0.843041 0.840506 0.433308 H\n0.168924 0.389847 0.600140 H\n0.831076 0.610153 0.399860 H\n0.184418 0.772631 0.871386 O\n0.815582 0.227369 0.128614 O\n0.018148 0.582056 0.712406 O\n0.981852 0.417944 0.287594 O\n0.356038 0.708504 0.631440 O\n0.643962 0.291496 0.368560 O\n0.997513 0.988844 0.662791 O\n0.002487 0.011156 0.337209 O\n0.775991 0.151030 0.857666 O\n0.224009 0.848970 0.142334 O\n0.613048 0.997568 0.691410 O\n0.386952 0.002432 0.308590 O\n0.723230 0.333171 0.632360 O\n0.276770 0.666829 0.367640 O\n0.205750 0.223932 0.916159 O\n0.794250 0.776068 0.083841 O\n0.610049 0.597090 0.878817 O\n0.389951 0.402910 0.121183 O\n0.754149 0.734988 0.455848 O\n0.245851 0.265012 0.544152 O\n",
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{
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{
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