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{
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"results": [
{
"id": "mp-1223577",
"created_at": "2022-09-04T14:42:52.514862Z",
"structure_string": "K1 Mg1 H5 Se2 O10\n1.0\n4.731745 -0.043853 -0.698302\n-1.033529 5.802345 -1.401274\n0.112282 -0.013440 8.742461\nK Mg H Se O\n1 1 5 2 10\ndirect\n0.999623 0.003625 0.493853 K\n0.001263 0.006124 0.004575 Mg\n0.916700 0.322995 0.841272 H\n0.073745 0.671753 0.159297 H\n0.621973 0.260899 0.902709 H\n0.379736 0.742210 0.110496 H\n0.484912 0.528802 0.511671 H\n0.366604 0.679120 0.762901 Se\n0.622397 0.322442 0.244495 Se\n0.474722 0.698637 0.583044 O\n0.504498 0.307190 0.416252 O\n0.796607 0.204722 0.877270 O\n0.194629 0.788762 0.121530 O\n0.179988 0.416172 0.732087 O\n0.818047 0.582464 0.269721 O\n0.179303 0.891153 0.795961 O\n0.813096 0.110756 0.206085 O\n0.651278 0.719152 0.904301 O\n0.351880 0.279021 0.091481 O\n",
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{
"id": "mp-557519",
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"structure_string": "Ca1 Cr1 F6\n1.0\n5.056217 -2.771417 0.000000\n5.056217 2.771417 0.000000\n3.537146 0.000000 4.553534\nCa Cr F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Cr\n0.873848 0.220120 0.680947 F\n0.220120 0.680947 0.873848 F\n0.319053 0.126152 0.779880 F\n0.779880 0.319053 0.126152 F\n0.126152 0.779880 0.319053 F\n0.680947 0.873848 0.220120 F\n",
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"formula_full": "Ca1 Cr1 F6",
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"spacegroup": 148
},
{
"id": "mp-570820",
"created_at": "2022-09-04T14:42:52.532803Z",
"structure_string": "La16 Cd4 Ru4\n1.0\n0.000000 7.131464 7.131464\n7.131464 0.000000 7.131464\n7.131464 7.131464 0.000000\nLa Cd Ru\n16 4 4\ndirect\n0.904330 0.904330 0.904330 La\n0.439180 0.439180 0.060820 La\n0.060820 0.060820 0.439180 La\n0.439180 0.060820 0.060820 La\n0.309494 0.690506 0.309494 La\n0.690506 0.690506 0.309494 La\n0.690506 0.309494 0.309494 La\n0.287011 0.904330 0.904330 La\n0.904330 0.287011 0.904330 La\n0.309494 0.690506 0.690506 La\n0.904330 0.904330 0.287011 La\n0.060820 0.439180 0.060820 La\n0.309494 0.309494 0.690506 La\n0.060820 0.439180 0.439180 La\n0.439180 0.060820 0.439180 La\n0.690506 0.309494 0.690506 La\n0.671201 0.671201 0.986396 Cd\n0.986396 0.671201 0.671201 Cd\n0.671201 0.986396 0.671201 Cd\n0.671201 0.671201 0.671201 Cd\n0.112907 0.112907 0.661278 Ru\n0.112907 0.112907 0.112907 Ru\n0.112907 0.661278 0.112907 Ru\n0.661278 0.112907 0.112907 Ru\n",
"nsites": 24,
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"elements": [
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"density": 7.0425096075630504,
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"volume": 725.3808370260786,
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"formula_full": "La16 Cd4 Ru4",
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},
{
"id": "mp-1192960",
"created_at": "2022-09-04T14:42:52.471542Z",
"structure_string": "Zr6 Fe16 Si7\n1.0\n0.000000 5.720927 5.720927\n5.720927 0.000000 5.720927\n5.720927 5.720927 0.000000\nZr Fe Si\n6 16 7\ndirect\n0.707977 0.707977 0.292023 Zr\n0.292023 0.707977 0.292023 Zr\n0.707977 0.292023 0.292023 Zr\n0.292023 0.292023 0.707977 Zr\n0.707977 0.292023 0.707977 Zr\n0.292023 0.707977 0.707977 Zr\n0.877745 0.877745 0.366766 Fe\n0.877745 0.366766 0.877745 Fe\n0.366766 0.877745 0.877745 Fe\n0.877745 0.877745 0.877745 Fe\n0.122255 0.122255 0.633234 Fe\n0.122255 0.633234 0.122255 Fe\n0.633234 0.122255 0.122255 Fe\n0.122255 0.122255 0.122255 Fe\n0.676259 0.676259 0.971223 Fe\n0.676259 0.971223 0.676259 Fe\n0.971223 0.676259 0.676259 Fe\n0.676259 0.676259 0.676259 Fe\n0.323741 0.323741 0.028777 Fe\n0.323741 0.028777 0.323741 Fe\n0.028777 0.323741 0.323741 Fe\n0.323741 0.323741 0.323741 Fe\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n",
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],
"chemical_system": "Fe-Si-Zr",
"density": 7.260913220674466,
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"volume": 374.4805052345644,
"volume_molar": 7.776463153098152,
"formula_full": "Zr6 Fe16 Si7",
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"formula_anonymous": "A6B7C16",
"energy": -240.03984946000003,
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"updated_at": "2021-11-28T01:36:03.184000Z",
"spacegroup": 225
},
{
"id": "mp-1183248",
"created_at": "2022-09-04T14:42:52.476976Z",
"structure_string": "Ag2 Sn6\n1.0\n3.386727 -5.865984 0.000000\n3.386727 5.865984 0.000000\n0.000000 0.000000 5.155625\nAg Sn\n2 6\ndirect\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.169518 0.339036 0.250000 Sn\n0.660964 0.830482 0.250000 Sn\n0.169518 0.830482 0.250000 Sn\n0.830482 0.660964 0.750000 Sn\n0.339036 0.169518 0.750000 Sn\n0.830482 0.169518 0.750000 Sn\n",
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"elements": [
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],
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"volume": 204.84830783392704,
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"formula_full": "Ag2 Sn6",
"formula_reduced": "AgSn3",
"formula_anonymous": "AB3",
"energy": -28.8817977,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:54.206000Z",
"spacegroup": 194
},
{
"id": "mp-1220656",
"created_at": "2022-09-04T14:42:52.498225Z",
"structure_string": "Nd8 Fe56 B2 C2\n1.0\n6.217413 -6.225031 0.000000\n6.217413 6.225031 0.000000\n0.000000 0.000000 12.084352\nNd Fe B C\n8 56 2 2\ndirect\n0.232526 0.232526 0.500000 Nd\n0.767474 0.767474 0.500000 Nd\n0.735667 0.264333 0.000000 Nd\n0.264333 0.735667 0.000000 Nd\n0.358071 0.641929 0.500000 Nd\n0.641929 0.358071 0.500000 Nd\n0.857007 0.857007 0.000000 Nd\n0.142993 0.142993 0.000000 Nd\n0.182846 0.182846 0.253794 Fe\n0.817154 0.817154 0.253794 Fe\n0.682067 0.317933 0.754750 Fe\n0.317933 0.682067 0.754750 Fe\n0.817154 0.817154 0.746206 Fe\n0.182846 0.182846 0.746206 Fe\n0.317933 0.682067 0.245250 Fe\n0.682067 0.317933 0.245250 Fe\n0.402142 0.402142 0.292690 Fe\n0.597858 0.597858 0.292690 Fe\n0.902101 0.097899 0.795741 Fe\n0.097899 0.902101 0.795741 Fe\n0.597858 0.597858 0.707310 Fe\n0.402142 0.402142 0.707310 Fe\n0.097899 0.902101 0.204259 Fe\n0.902101 0.097899 0.204259 Fe\n0.462931 0.140599 0.322967 Fe\n0.537069 0.859401 0.322967 Fe\n0.963343 0.360985 0.824162 Fe\n0.036657 0.639015 0.824162 Fe\n0.537069 0.859401 0.677033 Fe\n0.462931 0.140599 0.677033 Fe\n0.036657 0.639015 0.175838 Fe\n0.963343 0.360985 0.175838 Fe\n0.859401 0.537069 0.322967 Fe\n0.140599 0.462931 0.322967 Fe\n0.639015 0.036657 0.824162 Fe\n0.360985 0.963343 0.824162 Fe\n0.140599 0.462931 0.677033 Fe\n0.859401 0.537069 0.677033 Fe\n0.360985 0.963343 0.175838 Fe\n0.639015 0.036657 0.175838 Fe\n0.500000 0.500000 0.107315 Fe\n0.000000 0.000000 0.614271 Fe\n0.500000 0.500000 0.892685 Fe\n0.000000 0.000000 0.385729 Fe\n0.275706 0.932959 0.372754 Fe\n0.724294 0.067041 0.372754 Fe\n0.773880 0.567036 0.877867 Fe\n0.226120 0.432964 0.877867 Fe\n0.724294 0.067041 0.627246 Fe\n0.275706 0.932959 0.627246 Fe\n0.226120 0.432964 0.122133 Fe\n0.773880 0.567036 0.122133 Fe\n0.067041 0.724294 0.372754 Fe\n0.932959 0.275706 0.372754 Fe\n0.432964 0.226120 0.877867 Fe\n0.567036 0.773880 0.877867 Fe\n0.932959 0.275706 0.627246 Fe\n0.067041 0.724294 0.627246 Fe\n0.567036 0.773880 0.122133 Fe\n0.432964 0.226120 0.122133 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.124771 0.875229 0.500000 B\n0.875229 0.124771 0.500000 B\n0.625113 0.625113 0.000000 C\n0.374887 0.374887 0.000000 C\n",
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"spacegroup": 65
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{
"id": "mp-1235102",
"created_at": "2022-09-04T14:42:52.506998Z",
"structure_string": "Li1 Nb3 O7 F1\n1.0\n0.002852 3.905958 0.000000\n-10.705019 1.953929 0.000000\n0.000000 0.000000 4.048498\nLi Nb O F\n1 3 7 1\ndirect\n0.288223 0.414215 0.500000 Li\n0.186833 0.618383 0.000000 Nb\n0.823485 0.342254 0.000000 Nb\n0.029717 0.980321 0.000000 Nb\n0.104856 0.790162 0.000000 O\n0.196381 0.597532 0.500000 O\n0.714919 0.560901 0.000000 O\n0.298850 0.391738 0.000000 O\n0.817789 0.352383 0.500000 O\n0.915647 0.168279 0.000000 O\n0.518525 0.979247 0.000000 O\n0.021442 0.979586 0.500000 F\n",
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],
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"volume": 169.30384316660803,
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"formula_full": "Li1 Nb3 O7 F1",
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"energy": -104.30968093,
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{
"id": "mp-1174882",
"created_at": "2022-09-04T14:42:52.512552Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.444117 16.927316 0.000000\n-1.444117 16.927316 0.000000\n0.000000 0.308274 5.168193\nLi Mn Co O\n8 2 4 14\ndirect\n0.497270 0.497270 0.503736 Li\n0.070298 0.070298 0.635230 Li\n0.643165 0.643165 0.783991 Li\n0.213701 0.213701 0.930800 Li\n0.787276 0.787276 0.073432 Li\n0.927601 0.927601 0.366519 Li\n0.360434 0.360434 0.218351 Li\n0.428707 0.428707 0.851036 Li\n0.996833 0.996833 0.988543 Mn\n0.143000 0.143000 0.285718 Mn\n0.570458 0.570458 0.128140 Co\n0.715534 0.715534 0.440103 Co\n0.286728 0.286728 0.575730 Co\n0.861837 0.861837 0.733559 Co\n0.467798 0.467798 0.159588 O\n0.035819 0.035819 0.288775 O\n0.608931 0.608931 0.434463 O\n0.182041 0.182041 0.611866 O\n0.755271 0.755271 0.729876 O\n0.888115 0.888115 0.021134 O\n0.320218 0.320218 0.851174 O\n0.531487 0.531487 0.840061 O\n0.104067 0.104067 0.957049 O\n0.677362 0.677362 0.133834 O\n0.252382 0.252382 0.284157 O\n0.817104 0.817104 0.426419 O\n0.966964 0.966964 0.705203 O\n0.389599 0.389599 0.541515 O\n",
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{
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"structure_string": "Ac1 Yb1 Rh2\n1.0\n0.000000 3.547718 3.547718\n3.547718 0.000000 3.547718\n3.547718 3.547718 0.000000\nAc Yb Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Ca1 Ag2 Ge2\n1.0\n-2.188589 2.188589 5.502528\n2.188589 -2.188589 5.502528\n2.188589 2.188589 -5.502528\nCa Ag Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.389492 0.389492 0.000000 Ge\n0.610508 0.610508 0.000000 Ge\n",
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"spacegroup": 139
},
{
"id": "mp-1193046",
"created_at": "2022-09-04T14:42:52.628052Z",
"structure_string": "Cs1 Mg1 As1 H12 O10\n1.0\n0.000000 5.138205 5.138205\n5.138205 0.000000 5.138205\n5.138205 5.138205 0.000000\nCs Mg As H O\n1 1 1 12 10\ndirect\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 As\n0.260932 0.260932 0.625966 H\n0.852169 0.260932 0.625966 H\n0.260932 0.852169 0.625966 H\n0.852169 0.625966 0.260932 H\n0.260932 0.625966 0.260932 H\n0.260932 0.625966 0.852169 H\n0.625966 0.852169 0.260932 H\n0.625966 0.260932 0.852169 H\n0.625966 0.260932 0.260932 H\n0.260932 0.260932 0.852169 H\n0.260932 0.852169 0.260932 H\n0.852169 0.260932 0.260932 H\n0.204660 0.204660 0.795340 O\n0.795340 0.204660 0.795340 O\n0.204660 0.795340 0.795340 O\n0.795340 0.795340 0.204660 O\n0.204660 0.795340 0.204660 O\n0.795340 0.204660 0.204660 O\n0.347111 0.347111 0.958666 O\n0.347111 0.958666 0.347111 O\n0.958666 0.347111 0.347111 O\n0.347111 0.347111 0.347111 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
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"As",
"H",
"O"
],
"chemical_system": "As-Cs-H-Mg-O",
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"density_atomic": 0.0921458394402778,
"volume": 271.30904826368396,
"volume_molar": 6.5354451124221535,
"formula_full": "Cs1 Mg1 As1 H12 O10",
"formula_reduced": "CsMgAs(H6O5)2",
"formula_anonymous": "ABCD10E12",
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"spacegroup": 216
},
{
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"structure_string": "Y6 Ru1 I10\n1.0\n7.760459 0.000000 0.000000\n-2.454957 9.419707 0.000000\n-1.164578 -3.257952 9.131009\nY Ru I\n6 1 10\ndirect\n0.113468 0.041882 0.762159 Y\n0.886532 0.958118 0.237841 Y\n0.969590 0.279539 0.082077 Y\n0.647914 0.873979 0.831662 Y\n0.352086 0.126021 0.168338 Y\n0.030410 0.720461 0.917923 Y\n0.000000 0.000000 0.000000 Ru\n0.350414 0.450456 0.272156 I\n0.649586 0.549544 0.727844 I\n0.742902 0.912644 0.538575 I\n0.086314 0.370866 0.820167 I\n0.913686 0.629134 0.179833 I\n0.454880 0.816701 0.092371 I\n0.545120 0.183299 0.907629 I\n0.783141 0.257803 0.345629 I\n0.216859 0.742197 0.654371 I\n0.257098 0.087356 0.461425 I\n",
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"nelements": 3,
"elements": [
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"Ru",
"I"
],
"chemical_system": "I-Ru-Y",
"density": 4.735542806313591,
"density_atomic": 0.0254686161190098,
"volume": 667.488171346349,
"volume_molar": 23.64533954989831,
"formula_full": "Y6 Ru1 I10",
"formula_reduced": "Y6RuI10",
"formula_anonymous": "AB6C10",
"energy": -87.72573967000002,
"energy_per_atom": -5.16033762764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -83.93573967,
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"total_magnetization": 2.0001385,
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"updated_at": "2021-11-28T01:35:53.562000Z",
"spacegroup": 2
}
]
}