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"results": [
{
"id": "mp-680269",
"created_at": "2022-09-04T14:47:45.013380Z",
"structure_string": "Er8 Fe12 Si20\n1.0\n10.325375 0.000000 0.000000\n0.000000 10.325375 0.000000\n0.000000 0.000000 5.442615\nEr Fe Si\n8 12 20\ndirect\n0.070258 0.764250 0.000000 Er\n0.764250 0.929742 0.000000 Er\n0.735750 0.429742 0.500000 Er\n0.235750 0.070258 0.000000 Er\n0.264250 0.570258 0.500000 Er\n0.429742 0.264250 0.500000 Er\n0.570258 0.735750 0.500000 Er\n0.929742 0.235750 0.000000 Er\n0.622753 0.355003 0.000000 Fe\n0.644997 0.622753 0.000000 Fe\n0.855003 0.122753 0.500000 Fe\n0.377247 0.644997 0.000000 Fe\n0.144997 0.877247 0.500000 Fe\n0.355003 0.377247 0.000000 Fe\n0.877247 0.855003 0.500000 Fe\n0.000000 0.500000 0.750000 Fe\n0.122753 0.144997 0.500000 Fe\n0.500000 0.000000 0.250000 Fe\n0.500000 0.000000 0.750000 Fe\n0.000000 0.500000 0.250000 Fe\n0.000000 0.000000 0.734747 Si\n0.323370 0.823370 0.750000 Si\n0.476717 0.180656 0.000000 Si\n0.176630 0.323370 0.750000 Si\n0.500000 0.500000 0.234747 Si\n0.680656 0.976717 0.500000 Si\n0.000000 0.000000 0.265253 Si\n0.180656 0.523283 0.000000 Si\n0.176630 0.323370 0.250000 Si\n0.500000 0.500000 0.765253 Si\n0.319344 0.023283 0.500000 Si\n0.323370 0.823370 0.250000 Si\n0.823370 0.676630 0.250000 Si\n0.823370 0.676630 0.750000 Si\n0.976717 0.319344 0.500000 Si\n0.819344 0.476717 0.000000 Si\n0.023283 0.680656 0.500000 Si\n0.676630 0.176630 0.250000 Si\n0.676630 0.176630 0.750000 Si\n0.523283 0.819344 0.000000 Si\n",
"nsites": 40,
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"volume": 580.2555207246489,
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"formula_full": "Er8 Fe12 Si20",
"formula_reduced": "Er2Fe3Si5",
"formula_anonymous": "A2B3C5",
"energy": -273.18510125,
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"updated_at": "2021-11-28T01:38:17.611000Z",
"spacegroup": 128
},
{
"id": "mp-510696",
"created_at": "2022-09-04T14:47:45.140147Z",
"structure_string": "Cs4 Sn2 Au7\n1.0\n10.285267 -3.512463 0.000000\n10.285267 3.512463 0.000000\n9.085746 0.000000 5.964339\nCs Sn Au\n4 2 7\ndirect\n0.813181 0.813181 0.813181 Cs\n0.685018 0.685018 0.685018 Cs\n0.314982 0.314982 0.314982 Cs\n0.186819 0.186819 0.186819 Cs\n0.449497 0.449497 0.449497 Sn\n0.550503 0.550503 0.550503 Sn\n0.787910 0.787910 0.193994 Au\n0.212090 0.806006 0.212090 Au\n0.787910 0.193994 0.787910 Au\n0.806006 0.212090 0.212090 Au\n0.193994 0.787910 0.787910 Au\n0.000000 0.000000 0.000000 Au\n0.212090 0.212090 0.806006 Au\n",
"nsites": 13,
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"elements": [
"Cs",
"Sn",
"Au"
],
"chemical_system": "Au-Cs-Sn",
"density": 8.276083561163004,
"density_atomic": 0.030166415494372593,
"volume": 430.94281461531585,
"volume_molar": 19.96306376249244,
"formula_full": "Cs4 Sn2 Au7",
"formula_reduced": "Cs4Sn2Au7",
"formula_anonymous": "A2B4C7",
"energy": -39.26553508,
"energy_per_atom": -3.0204257753846155,
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"updated_at": "2021-11-28T01:38:23.714000Z",
"spacegroup": 166
},
{
"id": "mp-1198730",
"created_at": "2022-09-04T14:47:45.151567Z",
"structure_string": "Mo4 Br20 N8 O4\n1.0\n7.214418 0.000000 0.000000\n0.000000 10.509280 0.000000\n0.000000 0.000000 15.256653\nMo Br N O\n4 20 8 4\ndirect\n0.817106 0.750000 0.084394 Mo\n0.682894 0.750000 0.584394 Mo\n0.182894 0.250000 0.915606 Mo\n0.317106 0.250000 0.415606 Mo\n0.809924 0.984236 0.104737 Br\n0.690076 0.515764 0.604737 Br\n0.190076 0.484236 0.895263 Br\n0.309924 0.015764 0.395263 Br\n0.190076 0.015764 0.895263 Br\n0.309924 0.484236 0.395263 Br\n0.809924 0.515764 0.104737 Br\n0.690076 0.984236 0.604737 Br\n0.522893 0.750000 0.006211 Br\n0.977107 0.750000 0.506211 Br\n0.477107 0.250000 0.993789 Br\n0.022893 0.250000 0.493789 Br\n0.023464 0.750000 0.227029 Br\n0.476536 0.750000 0.727029 Br\n0.976536 0.250000 0.772971 Br\n0.523464 0.250000 0.272971 Br\n0.629400 0.750000 0.252774 Br\n0.870600 0.750000 0.752774 Br\n0.370600 0.250000 0.747226 Br\n0.129400 0.250000 0.247226 Br\n0.844038 0.497972 0.355780 N\n0.655962 0.002028 0.855780 N\n0.155962 0.997972 0.644220 N\n0.344038 0.502028 0.144220 N\n0.155962 0.502028 0.644220 N\n0.344038 0.997972 0.144220 N\n0.844038 0.002028 0.355780 N\n0.655962 0.497972 0.855780 N\n0.983235 0.750000 0.005443 O\n0.516765 0.750000 0.505443 O\n0.016765 0.250000 0.994557 O\n0.483235 0.250000 0.494557 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mo",
"Br",
"N",
"O"
],
"chemical_system": "Br-Mo-N-O",
"density": 3.097741029810939,
"density_atomic": 0.031122105272770102,
"volume": 1156.73408609339,
"volume_molar": 19.350043023178756,
"formula_full": "Mo4 Br20 N8 O4",
"formula_reduced": "MoBr5N2O",
"formula_anonymous": "ABC2D5",
"energy": -143.52166823,
"energy_per_atom": -3.9867130063888885,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:18.582000Z",
"spacegroup": 62
},
{
"id": "mp-1977420",
"created_at": "2022-09-04T14:47:44.887595Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.959469 0.057056 -0.240690\n1.144344 7.432131 1.500618\n2.492063 -7.528797 18.101220\nLi Mn Co O\n14 8 2 24\ndirect\n0.333240 0.333336 0.999961 Li\n0.833462 0.833285 0.500018 Li\n0.768670 0.306131 0.120481 Li\n0.269850 0.806563 0.620730 Li\n0.398015 0.860534 0.379516 Li\n0.896837 0.360125 0.879272 Li\n0.028909 0.553209 0.377820 Li\n0.524396 0.054284 0.877333 Li\n0.137745 0.613473 0.122190 Li\n0.642271 0.112392 0.622669 Li\n0.463408 0.959858 0.126623 Li\n0.963126 0.461120 0.626707 Li\n0.703262 0.206834 0.373376 Li\n0.203556 0.705552 0.873302 Li\n0.506040 0.508060 0.498135 Mn\n0.005102 0.008190 0.997927 Mn\n0.660652 0.658449 0.001844 Mn\n0.161525 0.158475 0.502088 Mn\n0.238948 0.251166 0.248819 Mn\n0.745890 0.752301 0.748700 Mn\n0.927697 0.915524 0.251167 Mn\n0.420817 0.414391 0.751297 Mn\n0.083335 0.083347 0.749998 Co\n0.583335 0.583347 0.250001 Co\n0.443895 0.120246 0.053806 O\n0.944272 0.620445 0.553907 O\n0.722779 0.046396 0.446188 O\n0.222358 0.546213 0.946116 O\n0.597509 0.401802 0.307380 O\n0.103397 0.904662 0.806027 O\n0.569164 0.764888 0.192617 O\n0.063270 0.262030 0.693967 O\n0.711819 0.495698 0.058949 O\n0.214794 0.995106 0.558922 O\n0.454810 0.670964 0.441061 O\n0.951887 0.171534 0.941075 O\n0.993020 0.732256 0.308966 O\n0.452382 0.231655 0.808878 O\n0.173642 0.434439 0.191034 O\n0.714294 0.935044 0.691118 O\n0.083678 0.802443 0.052751 O\n0.583756 0.302332 0.553083 O\n0.082955 0.364213 0.447273 O\n0.582905 0.864298 0.946927 O\n0.276415 0.071024 0.309483 O\n0.771477 0.572088 0.809623 O\n0.890249 0.095672 0.190503 O\n0.395186 0.594605 0.690370 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.94502500853339,
"density_atomic": 0.10980514953109279,
"volume": 437.13796852859036,
"volume_molar": 5.484388287540877,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.80592458,
"energy_per_atom": -6.891790095416667,
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"updated_at": "2021-11-28T01:38:17.775000Z",
"spacegroup": 2
},
{
"id": "mp-1197189",
"created_at": "2022-09-04T14:47:44.985407Z",
"structure_string": "Gd2 H4 I6 O20\n1.0\n6.692138 0.000000 0.000000\n0.000000 7.391273 0.000000\n0.000000 3.440681 9.511802\nGd H I O\n2 4 6 20\ndirect\n0.655141 0.260692 0.309232 Gd\n0.155141 0.739308 0.690768 Gd\n0.970102 0.289280 0.916919 H\n0.470102 0.710720 0.083081 H\n0.872660 0.098028 0.018017 H\n0.372660 0.901972 0.981983 H\n0.634177 0.661604 0.464917 I\n0.134177 0.338396 0.535083 I\n0.496521 0.359755 0.913062 I\n0.996521 0.640245 0.086938 I\n0.183263 0.025554 0.280063 I\n0.683263 0.974446 0.719937 I\n0.522743 0.537756 0.352844 O\n0.022743 0.462244 0.647156 O\n0.439953 0.590295 0.602305 O\n0.939953 0.409705 0.397695 O\n0.561544 0.908916 0.362851 O\n0.061544 0.091084 0.637149 O\n0.482612 0.236776 0.104309 O\n0.982612 0.763224 0.895691 O\n0.441296 0.160482 0.852164 O\n0.941296 0.839518 0.147836 O\n0.301945 0.199616 0.352324 O\n0.801945 0.800384 0.647676 O\n0.611335 0.161503 0.556733 O\n0.111335 0.838497 0.443267 O\n0.743346 0.532841 0.105205 O\n0.243346 0.467159 0.894795 O\n0.948042 0.157448 0.231650 O\n0.448042 0.842552 0.768350 O\n0.851559 0.207354 0.930442 O\n0.351559 0.792646 0.069558 O\n",
"nsites": 32,
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"elements": [
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"H",
"I",
"O"
],
"chemical_system": "Gd-H-I-O",
"density": 4.940986059438399,
"density_atomic": 0.06801474051312688,
"volume": 470.4862469308985,
"volume_molar": 8.854170014568716,
"formula_full": "Gd2 H4 I6 O20",
"formula_reduced": "GdH2I3O10",
"formula_anonymous": "AB2C3D10",
"energy": -195.5238006,
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"spacegroup": 4
},
{
"id": "mp-1225073",
"created_at": "2022-09-04T14:47:45.011592Z",
"structure_string": "Ga6 Ag1 Sb7 Te8 Cl24\n1.0\n11.976259 0.000000 0.000000\n-2.332587 12.232931 0.000000\n-4.667769 -5.794593 10.289377\nGa Ag Sb Te Cl\n6 1 7 8 24\ndirect\n0.970793 0.791727 0.210882 Ga\n0.029811 0.207797 0.786769 Ga\n0.621704 0.335936 0.759394 Ga\n0.379975 0.666195 0.240448 Ga\n0.080624 0.285776 0.387562 Ga\n0.919549 0.714086 0.612650 Ga\n0.020434 0.475584 0.026296 Ag\n0.647102 0.729041 0.908310 Sb\n0.354330 0.270409 0.092439 Sb\n0.500024 0.999771 0.999923 Sb\n0.645223 0.960243 0.745036 Sb\n0.354437 0.039482 0.255151 Sb\n0.293896 0.698646 0.636663 Sb\n0.706155 0.301734 0.363967 Sb\n0.398091 0.966205 0.724778 Te\n0.601772 0.033895 0.275167 Te\n0.536409 0.690418 0.638908 Te\n0.463779 0.309592 0.361512 Te\n0.757037 0.995863 0.007195 Te\n0.242708 0.003833 0.992860 Te\n0.607720 0.285132 0.111584 Te\n0.392636 0.715023 0.888728 Te\n0.121929 0.163098 0.239117 Cl\n0.878058 0.837174 0.760859 Cl\n0.271367 0.414706 0.563362 Cl\n0.728623 0.585300 0.436662 Cl\n0.967374 0.793644 0.036979 Cl\n0.032167 0.209339 0.963390 Cl\n0.955781 0.176535 0.430188 Cl\n0.044100 0.823512 0.569909 Cl\n0.523148 0.425898 0.859905 Cl\n0.477114 0.573653 0.140393 Cl\n0.942520 0.597464 0.181131 Cl\n0.056261 0.403989 0.827134 Cl\n0.150069 0.930042 0.385921 Cl\n0.849743 0.069358 0.614004 Cl\n0.751546 0.276422 0.884408 Cl\n0.247806 0.722880 0.115889 Cl\n0.730541 0.465444 0.721646 Cl\n0.266289 0.534085 0.274602 Cl\n0.978839 0.392902 0.314677 Cl\n0.021365 0.606977 0.685179 Cl\n0.485127 0.159117 0.576099 Cl\n0.515376 0.840930 0.425019 Cl\n0.791525 0.818981 0.209474 Cl\n0.208621 0.180065 0.790330 Cl\n",
"nsites": 46,
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"Te",
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],
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"density_atomic": 0.030515257994466555,
"volume": 1507.442604887737,
"volume_molar": 19.73485120490221,
"formula_full": "Ga6 Ag1 Sb7 Te8 Cl24",
"formula_reduced": "Ga6AgSb7(TeCl3)8",
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"energy": -173.31135845,
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"spacegroup": 1
},
{
"id": "mp-1208585",
"created_at": "2022-09-04T14:47:45.014683Z",
"structure_string": "U2 Mn2 O6 F12\n1.0\n3.669827 5.520580 0.000000\n-3.669827 5.520580 0.000000\n0.000000 2.246642 8.391460\nU Mn O F\n2 2 6 12\ndirect\n0.123438 0.876562 0.250000 U\n0.876562 0.123438 0.750000 U\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.370094 0.629906 0.250000 O\n0.629906 0.370094 0.750000 O\n0.722065 0.607488 0.012108 O\n0.392512 0.277935 0.487892 O\n0.277935 0.392512 0.987892 O\n0.607488 0.722065 0.512108 O\n0.225566 0.929079 0.010390 F\n0.070921 0.774434 0.489610 F\n0.981573 0.254741 0.165479 F\n0.745259 0.018427 0.334521 F\n0.981912 0.659976 0.166297 F\n0.340024 0.018088 0.333703 F\n0.018427 0.745259 0.834521 F\n0.254741 0.981573 0.665479 F\n0.774434 0.070921 0.989610 F\n0.929079 0.225566 0.510390 F\n0.018088 0.340024 0.833703 F\n0.659976 0.981912 0.666297 F\n",
"nsites": 22,
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"elements": [
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"volume": 340.0148019502306,
"volume_molar": 9.307349990126415,
"formula_full": "U2 Mn2 O6 F12",
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"spacegroup": 15
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{
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