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{
"id": "mp-768139",
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"structure_string": "Li16 Sb4 S2\n1.0\n4.054948 6.805143 0.000000\n-4.054948 6.805143 0.000000\n0.000000 5.406869 7.932776\nLi Sb S\n16 4 2\ndirect\n0.126970 0.610993 0.701754 Li\n0.422873 0.229788 0.872765 Li\n0.770212 0.577127 0.627235 Li\n0.389007 0.873029 0.798246 Li\n0.509536 0.229693 0.548147 Li\n0.229693 0.509536 0.048147 Li\n0.928685 0.936285 0.419160 Li\n0.936285 0.928685 0.919160 Li\n0.063715 0.071315 0.080840 Li\n0.071315 0.063715 0.580840 Li\n0.770307 0.490464 0.951853 Li\n0.490464 0.770307 0.451853 Li\n0.610993 0.126970 0.201754 Li\n0.229788 0.422873 0.372765 Li\n0.577127 0.770212 0.127235 Li\n0.873030 0.389007 0.298246 Li\n0.743668 0.902278 0.755607 Sb\n0.097722 0.256332 0.744393 Sb\n0.902278 0.743668 0.255607 Sb\n0.256332 0.097722 0.244393 Sb\n0.599116 0.400884 0.250000 S\n0.400884 0.599116 0.750000 S\n",
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{
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"formula_full": "Zr3 Nb1 C4",
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"spacegroup": 166
},
{
"id": "mp-1212057",
"created_at": "2022-09-04T14:42:26.800653Z",
"structure_string": "Ho3 Ga9 Os3\n1.0\n6.427003 0.000000 0.000000\n0.000000 6.427003 0.000000\n0.000000 0.000000 6.427003\nHo Ga Os\n3 9 3\ndirect\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.288447 0.288447 0.288447 Ga\n0.711553 0.711553 0.711553 Ga\n0.711553 0.711553 0.288447 Ga\n0.711553 0.288447 0.711553 Ga\n0.288447 0.288447 0.711553 Ga\n0.288447 0.711553 0.288447 Ga\n0.288447 0.711553 0.711553 Ga\n0.711553 0.288447 0.288447 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n",
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"volume": 265.47614824013453,
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"formula_full": "Ho3 Ga9 Os3",
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"spacegroup": 221
},
{
"id": "mp-1227682",
"created_at": "2022-09-04T14:42:26.224366Z",
"structure_string": "Ca6 Si3 O15\n1.0\n3.502622 -0.004224 -0.001455\n1.742185 8.523453 0.224218\n-0.010242 0.299972 11.341365\nCa Si O\n6 3 15\ndirect\n0.896864 0.186497 0.442551 Ca\n0.079252 0.812390 0.955936 Ca\n0.207950 0.568795 0.595828 Ca\n0.766590 0.441367 0.076844 Ca\n0.543569 0.901119 0.698930 Ca\n0.443820 0.097817 0.186277 Ca\n0.114986 0.749831 0.220170 Si\n0.581649 0.818268 0.403454 Si\n0.342972 0.182118 0.892345 Si\n0.622834 0.738146 0.538738 O\n0.351062 0.273702 0.012289 O\n0.128179 0.725327 0.764307 O\n0.865835 0.254088 0.234538 O\n0.485676 0.010341 0.391241 O\n0.490724 0.993507 0.894726 O\n0.300937 0.377648 0.454878 O\n0.663385 0.644105 0.898602 O\n0.800311 0.383568 0.582779 O\n0.183414 0.609737 0.125571 O\n0.970975 0.049083 0.626386 O\n0.031113 0.919942 0.143788 O\n0.102087 0.776911 0.375121 O\n0.888806 0.227920 0.834998 O\n0.621109 0.737576 0.261102 O\n",
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"elements": [
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"formula_full": "Ca6 Si3 O15",
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{
"id": "mp-1207671",
"created_at": "2022-09-04T14:42:26.473261Z",
"structure_string": "Y8 Ag8 S16\n1.0\n7.660572 0.000000 0.000000\n0.000000 7.667859 0.000000\n0.000000 0.021135 12.853907\nY Ag S\n8 8 16\ndirect\n0.274467 0.502653 0.253446 Y\n0.774467 0.497347 0.746554 Y\n0.027114 0.245960 0.504638 Y\n0.527114 0.754040 0.495362 Y\n0.283044 0.995767 0.752907 Y\n0.783044 0.004233 0.247093 Y\n0.528884 0.252586 0.003318 Y\n0.028884 0.747414 0.996682 Y\n0.280165 0.996547 0.294857 Ag\n0.780165 0.003453 0.705143 Ag\n0.529928 0.254486 0.537903 Ag\n0.029928 0.745514 0.462097 Ag\n0.780683 0.495645 0.194005 Ag\n0.280683 0.504355 0.805995 Ag\n0.029215 0.244888 0.035337 Ag\n0.529215 0.755112 0.964663 Ag\n0.550659 0.274417 0.218710 S\n0.050659 0.725583 0.781290 S\n0.253347 0.475216 0.038030 S\n0.753347 0.524784 0.961970 S\n0.304210 0.025937 0.538135 S\n0.804210 0.974063 0.461865 S\n0.054697 0.226325 0.289751 S\n0.554697 0.773675 0.710249 S\n0.258066 0.519533 0.469022 S\n0.758066 0.480467 0.530978 S\n0.008491 0.227464 0.720547 S\n0.508491 0.772536 0.279453 S\n0.799671 0.021075 0.030695 S\n0.299671 0.978925 0.969305 S\n0.004159 0.727298 0.211340 S\n0.504159 0.272702 0.788660 S\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Ag-S-Y",
"density": 4.590388413345342,
"density_atomic": 0.042381810750414764,
"volume": 755.0408874327494,
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"formula_full": "Y8 Ag8 S16",
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"energy": -190.86624083,
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{
"id": "mp-1147584",
"created_at": "2022-09-04T14:42:26.521092Z",
"structure_string": "Na1 Cu1 S1 I1\n1.0\n3.978622 0.000000 0.000000\n0.000000 3.978622 0.000000\n0.000000 0.000000 5.681341\nNa Cu S I\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 I\n",
"nsites": 4,
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"elements": [
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"I"
],
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"density": 4.533082737452468,
"density_atomic": 0.04447784888201803,
"volume": 89.93240681693943,
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"formula_full": "Na1 Cu1 S1 I1",
"formula_reduced": "NaCuSI",
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"spacegroup": 123
},
{
"id": "mp-1096332",
"created_at": "2022-09-04T14:42:26.549781Z",
"structure_string": "Tl2 Cd1 Hg1\n1.0\n-6.215821 6.300811 8.915840\n6.215821 -6.300811 8.915840\n6.215821 6.300811 -8.915840\nTl Cd Hg\n2 1 1\ndirect\n0.000000 0.248780 0.248780 Tl\n0.000000 0.751220 0.751220 Tl\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Hg\n",
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{
"id": "mp-1201040",
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"structure_string": "Li8 Al8 As16\n1.0\n-3.954284 5.661676 7.131436\n3.954284 -5.661676 7.131436\n3.954284 5.661676 -7.131436\nLi Al As\n8 8 16\ndirect\n0.765318 0.148883 0.112050 Li\n0.734682 0.846733 0.383566 Li\n0.963167 0.351117 0.116434 Li\n0.536833 0.653267 0.387950 Li\n0.234682 0.851117 0.887950 Li\n0.265318 0.153267 0.616434 Li\n0.036833 0.648883 0.883566 Li\n0.463167 0.346733 0.612050 Li\n0.448691 0.979576 0.724547 Al\n0.051309 0.775857 0.530885 Al\n0.744972 0.520424 0.969115 Al\n0.755028 0.724143 0.775453 Al\n0.551309 0.020424 0.275453 Al\n0.948691 0.224143 0.469115 Al\n0.255028 0.479576 0.030885 Al\n0.244972 0.275857 0.224547 Al\n0.500000 0.000000 0.500000 As\n0.000000 0.500000 0.500000 As\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.250000 0.098348 0.848348 As\n0.750000 0.401652 0.651652 As\n0.750000 0.901652 0.151652 As\n0.250000 0.598348 0.348348 As\n0.673554 0.250000 0.923554 As\n0.826446 0.750000 0.576446 As\n0.326446 0.750000 0.076446 As\n0.173554 0.250000 0.423554 As\n0.502163 0.752163 0.750000 As\n0.997837 0.747837 0.250000 As\n0.497837 0.247837 0.250000 As\n0.002163 0.252163 0.750000 As\n",
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"formula_full": "Li8 Al8 As16",
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{
"id": "mp-1283691",
"created_at": "2022-09-04T14:42:26.807350Z",
"structure_string": "Li6 Cr2 Co4 O12\n1.0\n0.004803 -1.511464 2.540350\n-9.479255 -1.294163 -2.571364\n2.502279 -5.331104 -5.092234\nLi Cr Co O\n6 2 4 12\ndirect\n0.918590 0.250864 0.589886 Li\n0.412750 0.751106 0.077574 Li\n0.744864 0.752379 0.748776 Li\n0.256228 0.253701 0.248090 Li\n0.074740 0.748650 0.419277 Li\n0.584570 0.249536 0.918527 Li\n0.164591 0.500863 0.833567 Cr\n0.665165 0.001184 0.333932 Cr\n0.001247 0.004850 0.999546 Co\n0.329542 0.997320 0.668012 Co\n0.494027 0.498012 0.500398 Co\n0.836520 0.504047 0.167176 Co\n0.624970 0.118498 0.127707 O\n0.092122 0.612543 0.622385 O\n0.705408 0.883684 0.539848 O\n0.238049 0.389493 0.045146 O\n0.293618 0.111479 0.461789 O\n0.791223 0.615993 0.951925 O\n0.036940 0.890823 0.206039 O\n0.538313 0.385931 0.715471 O\n0.956774 0.116035 0.795481 O\n0.432881 0.616612 0.286926 O\n0.374544 0.886089 0.872052 O\n0.897555 0.385500 0.380599 O\n",
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{
"id": "mp-764452",
"created_at": "2022-09-04T14:42:26.809674Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.245283 0.000000 0.000000\n-0.121130 5.257733 0.000000\n-0.065675 -0.002128 6.408913\nLi Co Si O\n3 2 2 8\ndirect\n0.187114 0.817306 0.753150 Li\n0.687749 0.678104 0.504847 Li\n0.809978 0.190337 0.249440 Li\n0.179914 0.823202 0.242886 Co\n0.821082 0.187092 0.757973 Co\n0.679858 0.673637 0.001793 Si\n0.319262 0.313140 0.496176 Si\n0.797727 0.803060 0.788106 O\n0.816339 0.799303 0.218917 O\n0.373200 0.743032 0.014609 O\n0.272919 0.628922 0.480508 O\n0.725048 0.370539 0.004278 O\n0.632727 0.295221 0.501398 O\n0.187504 0.187651 0.699789 O\n0.194066 0.173941 0.286133 O\n",
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"formula_full": "Li3 Co2 Si2 O8",
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{
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"structure_string": "Ir1 C2\n1.0\n-1.715962 1.715962 2.694216\n1.715962 -1.715962 2.694216\n1.715962 1.715962 -2.694216\nIr C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ir\n0.621751 0.621751 0.000000 C\n0.378249 0.378249 0.000000 C\n",
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"formula_anonymous": "AB2",
"energy": -22.93091615,
"energy_per_atom": -7.6436387166666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.93091615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.322000Z",
"spacegroup": 139
},
{
"id": "mp-1214659",
"created_at": "2022-09-04T14:42:26.825506Z",
"structure_string": "Ba4 V4 Fe2 O18\n1.0\n6.063563 0.000000 0.000000\n0.000000 8.272267 0.000000\n0.000000 3.694723 8.574134\nBa V Fe O\n4 4 2 18\ndirect\n0.250000 0.317180 0.589727 Ba\n0.750000 0.682820 0.410273 Ba\n0.250000 0.725937 0.762785 Ba\n0.750000 0.274063 0.237215 Ba\n0.250000 0.955423 0.331784 V\n0.750000 0.044577 0.668216 V\n0.250000 0.569076 0.176605 V\n0.750000 0.430924 0.823395 V\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.459694 0.057132 O\n0.750000 0.540306 0.942868 O\n0.993503 0.002850 0.785934 O\n0.006497 0.997150 0.214066 O\n0.493503 0.997150 0.214066 O\n0.506497 0.002850 0.785934 O\n0.250000 0.738756 0.454673 O\n0.750000 0.261244 0.545327 O\n0.250000 0.077414 0.442087 O\n0.750000 0.922586 0.557913 O\n0.477590 0.501723 0.297788 O\n0.522410 0.498277 0.702212 O\n0.977590 0.498277 0.702212 O\n0.022410 0.501723 0.297788 O\n0.250000 0.807809 0.053159 O\n0.750000 0.192191 0.946841 O\n0.250000 0.145466 0.942348 O\n0.750000 0.854534 0.057652 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"V",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-V",
"density": 4.4508476581485725,
"density_atomic": 0.06510514748712866,
"volume": 430.07352076939264,
"volume_molar": 9.249868854364522,
"formula_full": "Ba4 V4 Fe2 O18",
"formula_reduced": "Ba2V2FeO9",
"formula_anonymous": "AB2C2D9",
"energy": -221.52738784,
"energy_per_atom": -7.911692422857143,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -197.84938784,
"band_gap": 0.2999999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0030061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.901000Z",
"spacegroup": 11
}
]
}