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{
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{
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"structure_string": "Li4 Cu4 P4 O16\n1.0\n9.714329 0.000000 0.000000\n0.000000 5.018134 0.000000\n0.000000 5.022325 6.905683\nLi Cu P O\n4 4 4 16\ndirect\n0.330210 0.218045 0.484402 Li\n0.669790 0.781955 0.515598 Li\n0.169790 0.218045 0.984402 Li\n0.830210 0.781955 0.015598 Li\n0.130251 0.743210 0.488936 Cu\n0.369749 0.743210 0.988936 Cu\n0.869749 0.256790 0.511064 Cu\n0.630251 0.256790 0.011064 Cu\n0.905472 0.054592 0.246755 P\n0.094528 0.945408 0.753245 P\n0.405472 0.945408 0.253245 P\n0.594528 0.054592 0.746755 P\n0.326431 0.896009 0.425899 O\n0.622218 0.355815 0.752370 O\n0.377782 0.644185 0.247630 O\n0.438189 0.020051 0.720833 O\n0.173569 0.896009 0.925899 O\n0.938189 0.979949 0.779167 O\n0.561811 0.979949 0.279167 O\n0.636539 0.735841 0.947212 O\n0.863461 0.735841 0.447212 O\n0.363461 0.264159 0.052788 O\n0.122218 0.644185 0.747630 O\n0.826431 0.103991 0.074101 O\n0.061811 0.020051 0.220833 O\n0.136539 0.264159 0.552788 O\n0.877782 0.355815 0.252370 O\n0.673569 0.103991 0.574101 O\n",
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},
{
"id": "mp-1204588",
"created_at": "2022-09-04T14:46:58.803543Z",
"structure_string": "Cs4 Na4 Mo4 O24\n1.0\n7.014525 0.000000 0.000000\n0.000000 7.860986 0.000000\n0.000000 0.000000 12.978410\nCs Na Mo O\n4 4 4 24\ndirect\n0.044283 0.843689 0.351748 Cs\n0.455717 0.156311 0.851748 Cs\n0.544283 0.656311 0.648252 Cs\n0.955717 0.343689 0.148252 Cs\n0.628419 0.719370 0.012067 Na\n0.871581 0.280630 0.512067 Na\n0.128419 0.780630 0.987933 Na\n0.371581 0.219370 0.487933 Na\n0.550555 0.586356 0.352732 Mo\n0.949445 0.413644 0.852732 Mo\n0.050555 0.913644 0.647268 Mo\n0.449445 0.086356 0.147268 Mo\n0.603677 0.423592 0.446767 O\n0.896323 0.576408 0.946767 O\n0.103677 0.076408 0.553233 O\n0.396323 0.923592 0.053233 O\n0.748032 0.603582 0.265527 O\n0.751968 0.396418 0.765527 O\n0.248032 0.896418 0.734473 O\n0.251968 0.103582 0.234473 O\n0.526014 0.780940 0.422436 O\n0.973986 0.219060 0.922436 O\n0.026014 0.719060 0.577564 O\n0.473986 0.280940 0.077564 O\n0.326469 0.543565 0.285946 O\n0.173531 0.456435 0.785946 O\n0.826469 0.956435 0.714054 O\n0.673531 0.043565 0.214054 O\n0.861404 0.936989 0.906267 O\n0.638596 0.063011 0.406267 O\n0.361404 0.563011 0.093733 O\n0.138596 0.436989 0.593733 O\n0.836699 0.815720 0.144893 O\n0.663301 0.184280 0.644893 O\n0.336699 0.684280 0.855107 O\n0.163301 0.315720 0.355107 O\n",
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{
"id": "mp-771986",
"created_at": "2022-09-04T14:46:58.812282Z",
"structure_string": "Li4 Fe3 O8\n1.0\n10.320860 0.013304 0.008078\n8.672919 5.594750 0.008085\n13.833333 4.084397 2.495091\nLi Fe O\n4 3 8\ndirect\n0.000000 0.999989 0.000007 Li\n0.999999 0.500006 0.499995 Li\n0.499998 0.999988 0.500010 Li\n0.500017 0.500007 0.499985 Li\n0.999985 0.499997 0.000015 Fe\n0.499991 0.999993 0.000013 Fe\n0.499993 0.500007 0.999997 Fe\n0.000029 0.000031 0.248083 O\n0.000021 0.474238 0.281878 O\n0.474234 0.000015 0.281886 O\n0.999974 0.999973 0.751912 O\n0.525773 0.525772 0.230357 O\n0.999994 0.525766 0.718112 O\n0.525766 0.999991 0.718110 O\n0.474229 0.474229 0.769640 O\n",
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"elements": [
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"density": 3.7513411946586963,
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"volume": 143.1068573206753,
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"formula_full": "Li4 Fe3 O8",
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"energy": -98.13032922,
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"spacegroup": 166
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{
"id": "mp-1031311",
"created_at": "2022-09-04T14:46:58.814246Z",
"structure_string": "Mg6 Ti1 C1 O8\n1.0\n8.580093 0.000000 0.000000\n0.000000 4.254432 0.000000\n0.000000 0.000000 4.254432\nMg Ti C O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247812 0.000000 0.500000 Mg\n0.752188 0.000000 0.500000 Mg\n0.247812 0.500000 0.000000 Mg\n0.752188 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 C\n0.248918 0.000000 0.000000 O\n0.751082 0.000000 0.000000 O\n0.256581 0.500000 0.500000 O\n0.743419 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 155.30132761153672,
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"formula_full": "Mg6 Ti1 C1 O8",
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{
"id": "mp-1207160",
"created_at": "2022-09-04T14:46:58.822230Z",
"structure_string": "Rb2 Sb1 Cl6\n1.0\n0.000000 5.242166 5.242166\n5.242166 0.000000 5.242166\n5.242166 5.242166 0.000000\nRb Sb Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Sb\n0.757871 0.242129 0.242129 Cl\n0.242129 0.757871 0.757871 Cl\n0.242129 0.757871 0.242129 Cl\n0.757871 0.242129 0.757871 Cl\n0.242129 0.242129 0.757871 Cl\n0.757871 0.757871 0.242129 Cl\n",
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{
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"structure_string": "Na4 Mg2 S4 O24\n1.0\n8.643994 0.000000 0.000000\n0.000000 5.177716 0.000000\n0.000000 1.399909 11.352305\nNa Mg S O\n4 2 4 24\ndirect\n0.433959 0.115477 0.139096 Na\n0.933959 0.884523 0.360904 Na\n0.566041 0.884523 0.860904 Na\n0.066041 0.115477 0.639096 Na\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.209399 0.368249 0.362639 S\n0.709399 0.631751 0.137361 S\n0.790601 0.631751 0.637361 S\n0.290601 0.368249 0.862639 S\n0.213575 0.322290 0.234377 O\n0.713575 0.677710 0.265623 O\n0.786425 0.677710 0.765623 O\n0.286425 0.322290 0.734377 O\n0.361678 0.298060 0.418204 O\n0.861678 0.701940 0.081796 O\n0.638322 0.701940 0.581796 O\n0.138322 0.298060 0.918204 O\n0.083514 0.222729 0.426584 O\n0.583514 0.777271 0.073416 O\n0.916486 0.777271 0.573416 O\n0.416486 0.222729 0.926584 O\n0.183150 0.653607 0.355068 O\n0.683150 0.346393 0.144932 O\n0.816850 0.346393 0.644932 O\n0.316850 0.653607 0.855068 O\n0.501938 0.908711 0.330283 O\n0.001938 0.091289 0.169717 O\n0.498062 0.091289 0.669717 O\n0.998062 0.908711 0.830283 O\n0.198091 0.892111 0.097712 O\n0.698091 0.107889 0.402288 O\n0.801909 0.107889 0.902288 O\n0.301909 0.892111 0.597712 O\n",
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"formula_full": "Na4 Mg2 S4 O24",
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{
"id": "mp-1202699",
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"structure_string": "Na8 Ti4 Si8 O32\n1.0\n4.385194 14.566866 0.000000\n-4.385194 14.566866 0.000000\n0.000000 0.254488 5.300582\nNa Ti Si O\n8 4 8 32\ndirect\n0.961011 0.359970 0.605967 Na\n0.359970 0.961011 0.105967 Na\n0.038989 0.640030 0.394033 Na\n0.640030 0.038989 0.894033 Na\n0.667472 0.332528 0.250000 Na\n0.332528 0.667472 0.750000 Na\n0.928306 0.071694 0.750000 Na\n0.071694 0.928306 0.250000 Na\n0.760722 0.570940 0.127653 Ti\n0.570940 0.760722 0.627653 Ti\n0.239278 0.429060 0.872347 Ti\n0.429060 0.239278 0.372347 Ti\n0.855069 0.672049 0.768842 Si\n0.672049 0.855069 0.268842 Si\n0.144931 0.327951 0.231158 Si\n0.327951 0.144931 0.731158 Si\n0.996002 0.195140 0.070959 Si\n0.195140 0.996002 0.570959 Si\n0.003998 0.804860 0.929041 Si\n0.804860 0.003998 0.429041 Si\n0.224993 0.207629 0.995748 O\n0.207629 0.224993 0.495748 O\n0.775007 0.792371 0.004252 O\n0.792371 0.775007 0.504252 O\n0.952985 0.474492 0.238053 O\n0.474492 0.952985 0.738053 O\n0.047015 0.525508 0.761947 O\n0.525508 0.047015 0.261947 O\n0.883408 0.375263 0.013687 O\n0.375263 0.883408 0.513687 O\n0.116592 0.624737 0.986313 O\n0.624737 0.116592 0.486313 O\n0.908077 0.176096 0.071667 O\n0.176096 0.908077 0.571667 O\n0.091923 0.823904 0.928333 O\n0.823904 0.091923 0.428333 O\n0.700297 0.572249 0.439779 O\n0.572249 0.700297 0.939779 O\n0.299703 0.427751 0.560221 O\n0.427751 0.299703 0.060221 O\n0.086308 0.137605 0.343338 O\n0.137605 0.086308 0.843338 O\n0.913692 0.862395 0.656662 O\n0.862395 0.913692 0.156662 O\n0.790060 0.624467 0.783082 O\n0.624467 0.790060 0.283082 O\n0.209940 0.375533 0.216918 O\n0.375533 0.209940 0.716918 O\n0.608810 0.488181 0.578626 O\n0.488181 0.608810 0.078626 O\n0.391190 0.511819 0.421374 O\n0.511819 0.391190 0.921374 O\n",
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{
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"structure_string": "Nd4 Sn10\n1.0\n2.327571 -17.744976 0.000000\n2.327571 17.744976 0.000000\n0.000000 0.000000 4.684116\nNd Sn\n4 10\ndirect\n0.932365 0.067635 0.500000 Nd\n0.067635 0.932365 0.500000 Nd\n0.797853 0.202147 0.500000 Nd\n0.202147 0.797853 0.500000 Nd\n0.637266 0.362734 0.500000 Sn\n0.362734 0.637266 0.500000 Sn\n0.721225 0.278775 0.000000 Sn\n0.278775 0.721225 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.570769 0.429231 0.000000 Sn\n0.429231 0.570769 0.000000 Sn\n0.862062 0.137938 0.000000 Sn\n0.137938 0.862062 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
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"elements": [
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"volume": 386.9331965083527,
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"formula_full": "Nd4 Sn10",
"formula_reduced": "Nd2Sn5",
"formula_anonymous": "A2B5",
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"spacegroup": 65
},
{
"id": "mp-23709",
"created_at": "2022-09-04T14:46:58.941849Z",
"structure_string": "Mg1 Al2 H8\n1.0\n2.616364 -4.531676 0.000000\n2.616364 4.531676 0.000000\n0.000000 0.000000 6.042504\nMg Al H\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.705759 Al\n0.666667 0.333333 0.294241 Al\n0.832443 0.167557 0.189923 H\n0.832443 0.664885 0.189923 H\n0.335115 0.167557 0.189923 H\n0.333333 0.666667 0.440432 H\n0.666667 0.333333 0.559568 H\n0.167557 0.832443 0.810077 H\n0.167557 0.335115 0.810077 H\n0.664885 0.832443 0.810077 H\n",
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"volume": 143.28606589029502,
"volume_molar": 7.844444161254465,
"formula_full": "Mg1 Al2 H8",
"formula_reduced": "Mg(AlH4)2",
"formula_anonymous": "AB2C8",
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"updated_at": "2021-11-28T01:37:43.345000Z",
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},
{
"id": "mp-988256",
"created_at": "2022-09-04T14:46:58.960899Z",
"structure_string": "Fe4 Sb4 Pt4\n1.0\n-5.045690 0.000000 0.000000\n0.000000 -7.135684 0.000000\n0.000000 3.567842 6.179683\nFe Sb Pt\n4 4 4\ndirect\n0.383591 0.616409 0.000000 Fe\n0.620832 0.124968 0.248458 Fe\n0.875032 0.876510 0.497342 Fe\n0.123490 0.379168 0.254200 Fe\n0.875887 0.624551 0.751401 Sb\n0.375449 0.873150 0.749037 Sb\n0.612766 0.387234 0.000000 Sb\n0.126850 0.124113 0.499562 Sb\n0.521079 0.971693 0.448697 Pt\n0.028307 0.522995 0.044074 Pt\n0.979214 0.020786 0.000000 Pt\n0.477005 0.478921 0.507228 Pt\n",
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"elements": [
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"Sb",
"Pt"
],
"chemical_system": "Fe-Pt-Sb",
"density": 11.125852345120634,
"density_atomic": 0.05393353352563142,
"volume": 222.49608389365235,
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"formula_full": "Fe4 Sb4 Pt4",
"formula_reduced": "FeSbPt",
"formula_anonymous": "ABC",
"energy": -60.65708414000001,
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"updated_at": "2021-11-28T01:37:50.852000Z",
"spacegroup": 1
}
]
}