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{
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"results": [
{
"id": "mp-1026559",
"created_at": "2022-09-04T14:39:33.384312Z",
"structure_string": "Sr1 Mg14 Mo1\n1.0\n6.509183 0.000000 -0.000000\n-3.254592 5.637117 -0.000000\n-0.000000 0.000000 10.220464\nSr Mg Mo\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Sr\n0.178488 0.839244 0.125000 Mg\n0.161477 0.830738 0.625000 Mg\n0.660756 0.321512 0.125000 Mg\n0.669262 0.338523 0.625000 Mg\n0.660756 0.839244 0.125000 Mg\n0.669262 0.830738 0.625000 Mg\n0.331830 0.168170 0.395500 Mg\n0.331830 0.168170 0.854500 Mg\n0.331830 0.663661 0.395500 Mg\n0.331830 0.663661 0.854500 Mg\n0.836339 0.168170 0.395500 Mg\n0.836339 0.168170 0.854500 Mg\n0.833333 0.666667 0.366826 Mg\n0.833333 0.666667 0.883174 Mg\n0.166667 0.333333 0.625000 Mo\n",
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{
"id": "mp-24688",
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"structure_string": "Rb4 Ni2 H24 S4 O28\n1.0\n12.513016 0.000000 0.000000\n0.000000 6.318622 0.000000\n0.000000 2.443062 8.805480\nRb Ni H S O\n4 2 24 4 28\ndirect\n0.649093 0.346969 0.869575 Rb\n0.149093 0.653031 0.630425 Rb\n0.350907 0.653031 0.130425 Rb\n0.850907 0.346969 0.369575 Rb\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.358857 0.315715 0.472264 H\n0.858857 0.684285 0.027736 H\n0.641143 0.684285 0.527736 H\n0.141143 0.315715 0.972264 H\n0.441523 0.331720 0.599034 H\n0.941523 0.668280 0.900966 H\n0.596674 0.925868 0.774469 H\n0.096674 0.074132 0.725531 H\n0.403326 0.074132 0.225531 H\n0.903326 0.925868 0.274469 H\n0.627456 0.085038 0.258820 H\n0.127456 0.914962 0.241180 H\n0.372544 0.914962 0.741180 H\n0.872544 0.085038 0.758820 H\n0.593654 0.316236 0.289781 H\n0.093654 0.683764 0.210219 H\n0.406346 0.683764 0.710219 H\n0.906346 0.316236 0.789781 H\n0.185022 0.006303 0.853755 H\n0.685022 0.993697 0.646245 H\n0.058477 0.331720 0.099034 H\n0.558477 0.668280 0.400966 H\n0.314978 0.006303 0.353755 H\n0.814978 0.993697 0.146245 H\n0.141490 0.268320 0.401528 S\n0.641490 0.731680 0.098472 S\n0.858510 0.731680 0.598472 S\n0.358510 0.268320 0.901528 S\n0.386165 0.838967 0.660931 O\n0.113835 0.838967 0.160931 O\n0.889714 0.025635 0.171265 O\n0.389714 0.974365 0.328735 O\n0.110286 0.974365 0.828735 O\n0.610286 0.025635 0.671265 O\n0.063965 0.295253 0.999975 O\n0.886165 0.161033 0.839069 O\n0.936035 0.704747 0.000025 O\n0.436035 0.295253 0.499975 O\n0.677914 0.944011 0.126539 O\n0.177914 0.055989 0.373461 O\n0.322086 0.055989 0.873461 O\n0.822086 0.944011 0.626539 O\n0.574083 0.606634 0.228683 O\n0.074083 0.393366 0.271317 O\n0.425917 0.393366 0.771317 O\n0.925917 0.606634 0.728683 O\n0.576525 0.774752 0.957270 O\n0.076525 0.225248 0.542730 O\n0.423475 0.225248 0.042730 O\n0.923475 0.774752 0.457270 O\n0.563965 0.704747 0.500025 O\n0.236551 0.405624 0.413690 O\n0.263449 0.405624 0.913690 O\n0.763449 0.594376 0.586310 O\n0.613835 0.161033 0.339069 O\n0.736551 0.594376 0.086310 O\n",
"nsites": 62,
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"elements": [
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"density": 2.52750046787812,
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"volume": 696.2054363184257,
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"formula_full": "Rb4 Ni2 H24 S4 O28",
"formula_reduced": "Rb2NiH12(SO7)2",
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"energy": -351.51762039,
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"spacegroup": 14
},
{
"id": "mp-559760",
"created_at": "2022-09-04T14:39:33.441657Z",
"structure_string": "Sc4 I4 O4\n1.0\n1.945555 10.069069 0.000000\n-1.945555 10.069069 0.000000\n0.000000 0.408851 7.251583\nSc I O\n4 4 4\ndirect\n0.702816 0.702816 0.382913 Sc\n0.298481 0.298481 0.118105 Sc\n0.297184 0.297184 0.617087 Sc\n0.701519 0.701519 0.881895 Sc\n0.893094 0.893094 0.351834 I\n0.588712 0.588712 0.154627 I\n0.411288 0.411288 0.845373 I\n0.106906 0.106906 0.648166 I\n0.754877 0.754877 0.628083 O\n0.244615 0.244615 0.879837 O\n0.245123 0.245123 0.371917 O\n0.755385 0.755385 0.120163 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "I-O-Sc",
"density": 4.391847539419622,
"density_atomic": 0.04223627400140056,
"volume": 284.11597101586375,
"volume_molar": 14.258219746846766,
"formula_full": "Sc4 I4 O4",
"formula_reduced": "ScIO",
"formula_anonymous": "ABC",
"energy": -85.91887706,
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"updated_at": "2021-11-28T01:34:44.225000Z",
"spacegroup": 12
},
{
"id": "mp-1184728",
"created_at": "2022-09-04T14:39:33.453390Z",
"structure_string": "Ge6 Pt2\n1.0\n3.394141 -5.878825 0.000000\n3.394141 5.878825 0.000000\n0.000000 0.000000 3.882827\nGe Pt\n6 2\ndirect\n0.182757 0.365514 0.250000 Ge\n0.634486 0.817243 0.250000 Ge\n0.182757 0.817243 0.250000 Ge\n0.817243 0.634486 0.750000 Ge\n0.365514 0.182757 0.750000 Ge\n0.817243 0.182757 0.750000 Ge\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333333 0.250000 Pt\n",
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"elements": [
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"density": 8.85186745191191,
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"volume": 154.95245051685427,
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"formula_full": "Ge6 Pt2",
"formula_reduced": "Ge3Pt",
"formula_anonymous": "AB3",
"energy": -39.33565749,
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"spacegroup": 194
},
{
"id": "mp-1207815",
"created_at": "2022-09-04T14:39:33.463333Z",
"structure_string": "Yb4 Rh6 Pb19\n1.0\n-5.957734 5.957734 5.957734\n5.957734 -5.957734 5.957734\n5.957734 5.957734 -5.957734\nYb Rh Pb\n4 6 19\ndirect\n0.648931 0.648931 0.648931 Yb\n0.351069 0.000000 0.000000 Yb\n0.000000 0.351069 0.000000 Yb\n0.000000 0.000000 0.351069 Yb\n0.382302 0.882302 0.500000 Rh\n0.617698 0.117698 0.500000 Rh\n0.882302 0.500000 0.382302 Rh\n0.117698 0.500000 0.617698 Rh\n0.500000 0.382302 0.882302 Rh\n0.500000 0.617698 0.117698 Rh\n0.695599 0.695599 0.000000 Pb\n0.304401 0.304401 0.000000 Pb\n0.695599 0.000000 0.695599 Pb\n0.304401 0.000000 0.304401 Pb\n0.000000 0.695599 0.695599 Pb\n0.000000 0.304401 0.304401 Pb\n0.000000 0.000000 0.000000 Pb\n0.371604 0.609171 0.326167 Pb\n0.628396 0.954564 0.237568 Pb\n0.716996 0.390829 0.762432 Pb\n0.609171 0.326167 0.371604 Pb\n0.283004 0.045436 0.673833 Pb\n0.954564 0.237568 0.628396 Pb\n0.390829 0.762432 0.716996 Pb\n0.045436 0.673833 0.283004 Pb\n0.326167 0.371604 0.609171 Pb\n0.762432 0.716996 0.390829 Pb\n0.673833 0.283004 0.045436 Pb\n0.237568 0.628396 0.954564 Pb\n",
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"elements": [
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"Rh",
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],
"chemical_system": "Pb-Rh-Yb",
"density": 10.299273687461906,
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"volume": 845.8694078440078,
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"formula_full": "Yb4 Rh6 Pb19",
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"energy": -121.56860994999998,
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},
{
"id": "mp-1016120",
"created_at": "2022-09-04T14:39:33.474613Z",
"structure_string": "K4 Mn4 O8\n1.0\n2.942781 0.000000 0.000000\n0.000000 6.360110 0.000000\n0.000000 0.000000 13.097460\nK Mn O\n4 4 8\ndirect\n0.750000 0.516411 0.637545 K\n0.750000 0.983589 0.137545 K\n0.250000 0.483589 0.362455 K\n0.250000 0.016411 0.862455 K\n0.750000 0.009278 0.601474 Mn\n0.250000 0.990722 0.398526 Mn\n0.250000 0.509278 0.898526 Mn\n0.750000 0.490722 0.101474 Mn\n0.250000 0.868545 0.671452 O\n0.750000 0.131455 0.328548 O\n0.750000 0.368545 0.828548 O\n0.250000 0.631455 0.171452 O\n0.250000 0.183674 0.546208 O\n0.750000 0.816326 0.453792 O\n0.250000 0.316326 0.046208 O\n0.750000 0.683674 0.953792 O\n",
"nsites": 16,
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"density": 3.4150031062781916,
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"formula_full": "K4 Mn4 O8",
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"updated_at": "2021-11-28T01:34:29.018000Z",
"spacegroup": 62
},
{
"id": "mp-568862",
"created_at": "2022-09-04T14:39:33.512432Z",
"structure_string": "Os4 N8\n1.0\n4.936013 0.000000 0.000000\n0.000000 4.943959 0.000000\n0.000000 1.936989 4.583742\nOs N\n4 8\ndirect\n0.499197 0.765167 0.724624 Os\n0.500803 0.234833 0.275376 Os\n0.999197 0.234833 0.775376 Os\n0.000803 0.765167 0.224624 Os\n0.403294 0.192014 0.692998 N\n0.096706 0.192014 0.192998 N\n0.094382 0.678693 0.675852 N\n0.405618 0.678693 0.175852 N\n0.905618 0.321307 0.324148 N\n0.594382 0.321307 0.824148 N\n0.903294 0.807986 0.807002 N\n0.596706 0.807986 0.307002 N\n",
"nsites": 12,
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"elements": [
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],
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"density": 12.959220736274968,
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"volume": 111.8590998957797,
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"formula_full": "Os4 N8",
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{
"id": "mp-752619",
"created_at": "2022-09-04T14:39:33.421687Z",
"structure_string": "Li2 V2 F6\n1.0\n5.619684 0.000000 0.000000\n0.000000 3.269829 0.000000\n0.000000 1.639779 6.500004\nLi V F\n2 2 6\ndirect\n0.250000 0.927998 0.127676 Li\n0.750000 0.072002 0.872324 Li\n0.250000 0.665022 0.666860 V\n0.750000 0.334978 0.333140 V\n0.997019 0.836654 0.329213 F\n0.502981 0.836654 0.329213 F\n0.250000 0.499673 0.984526 F\n0.750000 0.500327 0.015474 F\n0.497019 0.163346 0.670787 F\n0.002981 0.163346 0.670787 F\n",
"nsites": 10,
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"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.194216146231122,
"density_atomic": 0.08372389789148493,
"volume": 119.44021064285687,
"volume_molar": 7.192857608953342,
"formula_full": "Li2 V2 F6",
"formula_reduced": "LiVF3",
"formula_anonymous": "ABC3",
"energy": -63.32621882,
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{
"id": "mp-42264",
"created_at": "2022-09-04T14:39:33.442690Z",
"structure_string": "K8 Mn4 H16 Cl16 O8\n1.0\n6.201770 -0.020130 -2.565862\n2.764441 5.551617 2.565895\n6.820839 -11.056101 16.572463\nK Mn H Cl O\n8 4 16 16 8\ndirect\n0.999914 0.500047 0.625008 K\n0.999932 0.500092 0.125019 K\n0.499909 0.000106 0.875032 K\n0.499855 0.000011 0.374991 K\n0.000074 0.500096 0.374984 K\n0.999877 0.500014 0.875030 K\n0.499934 0.000057 0.625005 K\n0.499828 0.000112 0.125007 K\n0.000192 0.999815 0.499838 Mn\n0.500004 0.499981 0.750004 Mn\n0.999919 0.000050 0.999990 Mn\n0.500528 0.499791 0.250008 Mn\n0.738113 0.411826 0.499997 H\n0.738199 0.411723 0.000004 H\n0.238053 0.911894 0.750010 H\n0.238263 0.911653 0.250009 H\n0.336755 0.663231 0.537521 H\n0.336726 0.663255 0.037510 H\n0.836704 0.163274 0.787512 H\n0.836981 0.163021 0.287547 H\n0.336789 0.663200 0.462492 H\n0.336899 0.663077 0.962474 H\n0.836702 0.163279 0.712494 H\n0.836927 0.163074 0.212489 H\n0.588186 0.261871 0.499997 H\n0.588249 0.261799 0.000003 H\n0.088091 0.761930 0.750011 H\n0.088439 0.761669 0.250009 H\n0.491707 0.508318 0.371809 Cl\n0.491573 0.508408 0.871789 Cl\n0.991628 0.008355 0.621803 Cl\n0.991587 0.008377 0.121740 Cl\n0.764844 0.748166 0.500007 Cl\n0.764834 0.748131 0.999968 Cl\n0.264804 0.248181 0.750021 Cl\n0.264979 0.248207 0.250021 Cl\n0.251823 0.235142 0.500006 Cl\n0.251822 0.235118 0.999969 Cl\n0.751807 0.735173 0.750021 Cl\n0.751915 0.735174 0.250021 Cl\n0.491595 0.508392 0.628222 Cl\n0.491705 0.508337 0.128209 Cl\n0.991646 0.008322 0.878150 Cl\n0.991571 0.008402 0.378218 Cl\n0.266135 0.733851 0.499997 O\n0.266202 0.733792 0.999975 O\n0.766044 0.233937 0.750009 O\n0.766370 0.233626 0.250021 O\n0.733781 0.266215 0.500017 O\n0.733859 0.266111 0.999978 O\n0.233686 0.766299 0.750013 O\n0.234037 0.766019 0.250022 O\n",
"nsites": 52,
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"elements": [
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"Cl",
"O"
],
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"density": 2.238657463668918,
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"volume": 922.6776424800063,
"volume_molar": 10.68556661369145,
"formula_full": "K8 Mn4 H16 Cl16 O8",
"formula_reduced": "K2MnH4(Cl2O)2",
"formula_anonymous": "AB2C2D4E4",
"energy": -255.52700056,
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"updated_at": "2021-11-28T01:34:39.048000Z",
"spacegroup": 121
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{
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"created_at": "2022-09-04T14:39:33.447553Z",
"structure_string": "Zn6 As4\n1.0\n5.955995 0.000000 0.000000\n0.000000 5.955995 0.000000\n0.000000 0.000000 5.955995\nZn As\n6 4\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.250000 0.250000 0.250000 As\n0.750000 0.250000 0.750000 As\n0.750000 0.750000 0.250000 As\n0.250000 0.750000 0.750000 As\n",
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"elements": [
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],
"chemical_system": "As-Zn",
"density": 5.4397673194003255,
"density_atomic": 0.04733005689365548,
"volume": 211.28223070740665,
"volume_molar": 12.723713334067972,
"formula_full": "Zn6 As4",
"formula_reduced": "Zn3As2",
"formula_anonymous": "A2B3",
"energy": -26.082915990000004,
"energy_per_atom": -2.608291599,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -26.082915990000004,
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"updated_at": "2021-11-28T01:34:36.124000Z",
"spacegroup": 224
},
{
"id": "mp-1275133",
"created_at": "2022-09-04T14:39:33.447999Z",
"structure_string": "Mn4 Zn8 Sb4 O24\n1.0\n5.364815 -0.170352 -0.000013\n-0.379732 10.634701 -0.000050\n-0.000019 -0.000036 7.668342\nMn Zn Sb O\n4 8 4 24\ndirect\n0.500019 0.500043 0.500033 Mn\n0.500145 0.499975 0.999997 Mn\n0.499842 0.000035 0.499973 Mn\n0.499892 0.999922 0.000212 Mn\n0.521378 0.276456 0.750001 Zn\n0.521370 0.776489 0.749972 Zn\n0.478681 0.223556 0.249975 Zn\n0.478636 0.723485 0.250001 Zn\n0.040995 0.006996 0.749988 Zn\n0.040935 0.507012 0.749982 Zn\n0.958982 0.493012 0.249982 Zn\n0.959039 0.992995 0.249983 Zn\n0.000060 0.250022 0.499985 Sb\n0.000026 0.750015 0.499984 Sb\n0.999989 0.249995 0.999974 Sb\n0.999960 0.749990 0.999975 Sb\n0.871331 0.294726 0.249989 O\n0.871322 0.794725 0.249988 O\n0.128684 0.205274 0.749989 O\n0.128680 0.705268 0.749988 O\n0.399075 0.459199 0.749995 O\n0.399095 0.959203 0.750014 O\n0.600939 0.040813 0.250018 O\n0.600905 0.540799 0.249989 O\n0.330373 0.338753 0.436647 O\n0.330350 0.838722 0.436639 O\n0.669649 0.161261 0.936667 O\n0.669637 0.661244 0.936631 O\n0.330331 0.338714 0.063361 O\n0.330311 0.838687 0.063403 O\n0.669682 0.161291 0.563373 O\n0.669686 0.661294 0.563348 O\n0.155590 0.096086 0.070584 O\n0.155574 0.596089 0.070578 O\n0.844421 0.403921 0.570575 O\n0.844420 0.903919 0.570569 O\n0.155591 0.096091 0.429402 O\n0.155576 0.596096 0.429408 O\n0.844413 0.403915 0.929409 O\n0.844418 0.903910 0.929418 O\n",
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Zn",
"density": 6.133059892361579,
"density_atomic": 0.09153162543493679,
"volume": 437.0074256840671,
"volume_molar": 6.5793005765867285,
"formula_full": "Mn4 Zn8 Sb4 O24",
"formula_reduced": "MnZn2SbO6",
"formula_anonymous": "ABC2D6",
"energy": -254.58740452,
"energy_per_atom": -6.364685113,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.42740452,
"band_gap": 1.1532,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.292000Z",
"spacegroup": 11
},
{
"id": "mp-972868",
"created_at": "2022-09-04T14:39:33.453249Z",
"structure_string": "Si2 Au6\n1.0\n2.918134 -5.054357 0.000000\n2.918134 5.054357 0.000000\n0.000000 0.000000 4.739346\nSi Au\n2 6\ndirect\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.169183 0.338367 0.250000 Au\n0.661633 0.830817 0.250000 Au\n0.169183 0.830817 0.250000 Au\n0.830817 0.661633 0.750000 Au\n0.338367 0.169183 0.750000 Au\n0.830817 0.169183 0.750000 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Si",
"Au"
],
"chemical_system": "Au-Si",
"density": 14.704146027995991,
"density_atomic": 0.05722297474342575,
"volume": 139.80398670062337,
"volume_molar": 10.523991084004024,
"formula_full": "Si2 Au6",
"formula_reduced": "SiAu3",
"formula_anonymous": "AB3",
"energy": -29.0213512,
"energy_per_atom": -3.6276689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.1633512,
"band_gap": 0.0,
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"total_magnetization": 0.0014401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.599000Z",
"spacegroup": 194
}
]
}