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{
"id": "jvasp-116542",
"created_at": "2022-09-04T14:38:32.138566Z",
"updated_at": "2022-09-04T14:38:32.138596Z",
"structure_string": "La6 Fe2 Co2 S14\n1.0\n9.999704 -0.000000 0.000000\n-4.999852 8.659998 0.000000\n-0.000000 -0.000000 6.117318\nLa Fe Co S\n6 2 2 14\ndirect\n0.221261 0.378757 0.264937 La\n0.621243 0.842505 0.264937 La\n0.157496 0.778739 0.264937 La\n0.778739 0.621243 0.764938 La\n0.378757 0.157496 0.764938 La\n0.842504 0.221261 0.764938 La\n0.333333 0.666667 0.849804 Fe\n0.666666 0.333333 0.349804 Fe\n0.000000 0.000000 0.445790 Co\n0.000000 0.000000 0.945790 Co\n0.567585 0.090111 0.479324 S\n0.522526 0.432415 0.479324 S\n0.909889 0.477475 0.479324 S\n0.432415 0.909889 0.979324 S\n0.477474 0.567585 0.979324 S\n0.090111 0.522526 0.979324 S\n0.787083 0.910654 0.691887 S\n0.212917 0.089346 0.191886 S\n0.876428 0.787083 0.191886 S\n0.089346 0.876429 0.691887 S\n0.333333 0.666667 0.484794 S\n0.123572 0.212917 0.691887 S\n0.910654 0.123572 0.191886 S\n0.666666 0.333333 0.984794 S\n",
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{
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"structure_string": "H28 C32\n1.0\n7.802328 0.000000 -2.509177\n0.000000 7.919371 0.000000\n-0.007794 0.000000 8.574330\nH C\n28 32\ndirect\n0.535075 0.709925 0.011686 H\n0.083516 0.281634 0.310148 H\n0.916485 0.781634 0.689852 H\n0.196634 0.292676 0.522378 H\n0.803367 0.792676 0.477622 H\n0.183373 0.098875 0.412215 H\n0.816628 0.598875 0.587785 H\n0.832292 0.472500 0.352881 H\n0.368942 0.070212 0.673869 H\n0.631059 0.570212 0.326130 H\n0.335846 0.946120 0.831911 H\n0.664155 0.446120 0.168089 H\n0.838686 0.095658 0.208366 H\n0.161315 0.595658 0.791634 H\n0.167709 0.972500 0.647119 H\n0.456534 0.556811 0.779336 H\n0.543466 0.056811 0.220664 H\n0.464926 0.209925 0.988314 H\n0.623043 0.914963 0.831970 H\n0.376958 0.414963 0.168030 H\n0.067201 0.481938 0.109384 H\n0.226005 0.935713 0.044307 H\n0.932800 0.981938 0.890616 H\n0.773995 0.435713 0.955693 H\n0.446418 0.795863 0.273271 H\n0.553583 0.295863 0.726729 H\n0.528184 0.655267 0.532572 H\n0.471817 0.155268 0.467428 H\n0.811985 0.117302 0.323712 C\n0.356109 0.600167 0.671447 C\n0.643891 0.100167 0.328552 C\n0.188015 0.617302 0.676288 C\n0.604584 0.151642 0.466811 C\n0.054078 0.670700 0.540895 C\n0.273891 0.037650 0.735505 C\n0.088068 0.702790 0.389811 C\n0.911933 0.202790 0.610188 C\n0.958239 0.744946 0.234721 C\n0.041761 0.244946 0.765279 C\n0.726110 0.537650 0.264495 C\n0.395417 0.651642 0.533189 C\n0.945923 0.170700 0.459105 C\n0.735220 0.208757 0.605927 C\n0.215145 0.187484 0.813300 C\n0.689179 0.288092 0.736763 C\n0.310822 0.788092 0.263237 C\n0.809818 0.363393 0.863089 C\n0.190183 0.863393 0.136910 C\n0.988679 0.341572 0.883049 C\n0.011321 0.841572 0.116951 C\n0.111053 0.404746 0.024947 C\n0.888948 0.904746 0.975053 C\n0.283027 0.366572 0.057800 C\n0.716974 0.866572 0.942200 C\n0.332349 0.254072 0.954508 C\n0.667651 0.754072 0.045492 C\n0.887345 0.712799 0.573283 C\n0.784856 0.687484 0.186700 C\n0.264781 0.708757 0.394073 C\n0.112655 0.212799 0.426717 C\n",
"nsites": 60,
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"elements": [
"H",
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{
"id": "jvasp-97578",
"created_at": "2022-09-04T14:35:54.070646Z",
"updated_at": "2022-09-04T14:35:54.070666Z",
"structure_string": "K4 Mo4 P4 O24\n1.0\n7.599617 -0.017960 -3.239292\n-2.220949 7.267867 -3.239292\n0.018858 0.025419 9.572671\nK Mo P O\n4 4 4 24\ndirect\n0.088531 0.338531 0.250000 K\n0.661469 0.911469 0.250001 K\n0.338531 0.088531 0.750000 K\n0.911470 0.661469 0.750001 K\n0.401282 0.598719 0.750000 Mo\n0.848719 0.151282 0.750000 Mo\n0.598718 0.401282 0.250000 Mo\n0.151282 0.848719 0.250000 Mo\n0.241093 0.491093 0.982185 P\n0.758908 0.508908 0.017815 P\n0.491093 0.241093 0.482185 P\n0.508908 0.758908 0.517815 P\n0.607599 0.683652 0.412200 O\n0.029559 0.396343 0.857890 O\n0.538453 0.671669 0.642111 O\n0.603658 0.970442 0.642111 O\n0.328331 0.461548 0.857890 O\n0.271452 0.695399 0.087801 O\n0.029944 0.906262 0.094593 O\n0.728548 0.304601 0.912199 O\n0.811669 0.435351 0.405407 O\n0.093738 0.970056 0.405407 O\n0.564649 0.188331 0.094593 O\n0.970057 0.093739 0.905407 O\n0.188332 0.564649 0.594593 O\n0.906262 0.029944 0.594593 O\n0.316349 0.392402 0.087801 O\n0.435351 0.811669 0.905407 O\n0.461548 0.328331 0.357890 O\n0.396343 0.029559 0.357890 O\n0.671669 0.538453 0.142111 O\n0.683652 0.607599 0.912200 O\n0.695400 0.271452 0.587801 O\n0.392402 0.316349 0.587801 O\n0.970442 0.603658 0.142111 O\n0.304601 0.728548 0.412199 O\n",
"nsites": 36,
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"P",
"O"
],
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"density_atomic": 0.0679759282017435,
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"volume_molar": 8.859225492481821,
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{
"id": "jvasp-29951",
"created_at": "2022-09-04T14:38:31.511013Z",
"updated_at": "2022-09-04T14:38:31.511038Z",
"structure_string": "Cu4 Hg2 I8\n1.0\n8.346353 0.000000 0.000000\n-4.173177 4.026423 0.000000\n0.000000 0.000000 15.757400\nCu Hg I\n4 2 8\ndirect\n0.500000 -0.000000 0.500000 Cu\n0.499999 0.500000 0.500000 Cu\n0.500000 -0.000000 0.000000 Cu\n-0.000000 0.500000 0.000000 Cu\n0.499999 0.500000 0.000000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.230129 0.508428 0.124057 I\n0.278297 0.508428 0.624057 I\n0.278297 0.508428 0.375943 I\n0.230129 0.508428 0.875943 I\n0.769870 0.491571 0.124057 I\n0.721701 0.491571 0.375943 I\n0.721701 0.491571 0.624057 I\n0.769870 0.491571 0.875943 I\n",
"nsites": 14,
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"elements": [
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"Hg",
"I"
],
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"density": 5.238667149944031,
"density_atomic": 0.026437922734835428,
"volume": 529.5423600566456,
"volume_molar": 22.7784187903123,
"formula_full": "Cu4 Hg2 I8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 66
},
{
"id": "jvasp-50037",
"created_at": "2022-09-04T14:37:35.773307Z",
"updated_at": "2022-09-04T14:37:35.773328Z",
"structure_string": "Ba4 Y2 Cl14\n1.0\n8.220531 4.057560 -0.311389\n-8.220531 4.057560 0.311389\n-5.916851 0.000000 8.161308\nBa Y Cl\n4 2 14\ndirect\n0.311084 0.680986 0.730778 Ba\n0.319014 0.688916 0.230777 Ba\n0.680986 0.311084 0.769222 Ba\n0.688916 0.319014 0.269222 Ba\n0.974875 0.974874 0.750000 Y\n0.025126 0.025126 0.250000 Y\n0.931888 0.760500 0.066608 Cl\n0.888811 0.634640 0.454928 Cl\n0.390788 0.390788 0.250000 Cl\n0.239500 0.068112 0.566608 Cl\n0.634640 0.888811 0.045072 Cl\n0.365360 0.111189 0.954928 Cl\n0.111189 0.365360 0.545072 Cl\n0.609212 0.609212 0.750000 Cl\n0.690978 0.069513 0.647570 Cl\n0.068112 0.239500 0.933393 Cl\n0.309022 0.930487 0.352430 Cl\n0.069513 0.690978 0.852430 Cl\n0.760500 0.931888 0.433393 Cl\n0.930487 0.309022 0.147570 Cl\n",
"nsites": 20,
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"elements": [
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"Y",
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"volume": 529.4940764855724,
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{
"id": "jvasp-97461",
"created_at": "2022-09-04T14:35:47.691477Z",
"updated_at": "2022-09-04T14:35:47.691496Z",
"structure_string": "Mn4 I8 O24\n1.0\n4.896125 0.000000 0.000000\n0.000000 9.690136 -5.612968\n0.000000 -0.032106 11.178680\nMn I O\n4 8 24\ndirect\n0.310518 0.509661 0.755405 Mn\n0.810519 0.490339 0.244595 Mn\n0.810454 0.990334 0.244567 Mn\n0.310453 0.009666 0.755432 Mn\n0.245569 0.667879 0.099359 I\n0.245613 0.167879 0.099378 I\n0.255407 0.664367 0.568529 I\n0.255346 0.164354 0.568547 I\n0.745570 0.332121 0.900640 I\n0.755346 0.835646 0.431453 I\n0.755407 0.335633 0.431471 I\n0.745614 0.832121 0.900622 I\n0.093657 0.643904 0.935808 O\n0.033207 0.318139 0.224456 O\n0.049813 0.028995 0.107245 O\n0.071593 0.049430 0.617756 O\n0.049801 0.528979 0.107207 O\n0.081728 0.827594 0.697702 O\n0.033846 0.632390 0.419638 O\n0.549801 0.471021 0.892793 O\n0.581733 0.672394 0.302297 O\n0.533773 0.867648 0.580349 O\n0.093630 0.143903 0.935840 O\n0.533089 0.181887 0.775585 O\n0.533207 0.681861 0.775543 O\n0.571594 0.950570 0.382244 O\n0.071727 0.549396 0.617702 O\n0.533846 0.367610 0.580362 O\n0.081732 0.327606 0.697702 O\n0.549814 0.971005 0.892755 O\n0.593657 0.356096 0.064192 O\n0.571728 0.450604 0.382298 O\n0.033773 0.132352 0.419651 O\n0.593631 0.856097 0.064160 O\n0.581729 0.172406 0.302298 O\n0.033089 0.818113 0.224415 O\n",
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"spacegroup": 4
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{
"id": "jvasp-5344",
"created_at": "2022-09-04T14:37:42.498016Z",
"updated_at": "2022-09-04T14:37:42.498037Z",
"structure_string": "Sb4 Br12\n1.0\n4.225031 0.000000 0.000000\n0.000000 9.959519 0.000000\n0.000000 0.000000 12.582748\nSb Br\n4 12\ndirect\n0.206040 0.499948 0.981432 Sb\n0.706040 0.000053 0.018569 Sb\n0.793960 -0.000053 0.518569 Sb\n0.293960 0.500053 0.481432 Sb\n0.538107 0.317637 0.884105 Br\n0.038107 0.182363 0.115895 Br\n0.461893 0.817637 0.615895 Br\n0.961893 0.682363 0.384105 Br\n0.968014 0.499967 0.654742 Br\n0.468014 0.000033 0.345258 Br\n0.031985 -0.000033 0.845258 Br\n0.531985 0.500033 0.154742 Br\n0.962018 0.317729 0.384091 Br\n0.462018 0.182271 0.615909 Br\n0.037982 0.817729 0.115909 Br\n0.537982 0.682271 0.884091 Br\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.534610482743297,
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"volume": 529.4729324745969,
"volume_molar": 19.928503299824985,
"formula_full": "Sb4 Br12",
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"spacegroup": 62
},
{
"id": "jvasp-58844",
"created_at": "2022-09-04T14:37:53.294334Z",
"updated_at": "2022-09-04T14:37:53.294355Z",
"structure_string": "Hg8 As4 Cl8\n1.0\n8.191866 -0.002150 0.920134\n3.903114 7.202247 0.920134\n-0.008533 -0.005080 8.970806\nHg As Cl\n8 4 8\ndirect\n0.219371 0.219371 0.518477 Hg\n0.723869 0.723869 0.956779 Hg\n0.276132 0.276132 0.043220 Hg\n0.229216 0.734781 0.756283 Hg\n0.265219 0.770784 0.243717 Hg\n0.770784 0.265219 0.243717 Hg\n0.734781 0.229216 0.756283 Hg\n0.780629 0.780629 0.481523 Hg\n0.556295 0.556296 0.091900 As\n0.443705 0.443705 0.908100 As\n0.957332 0.957333 0.389381 As\n0.042668 0.042668 0.610618 As\n0.607788 0.607789 0.521317 Cl\n0.392212 0.392212 0.478682 Cl\n0.109495 0.109494 0.984499 Cl\n0.890505 0.890506 0.015500 Cl\n0.994364 0.543333 0.739015 Cl\n0.456667 0.005636 0.260984 Cl\n0.005636 0.456667 0.260984 Cl\n0.543333 0.994364 0.739016 Cl\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.862707939133815,
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"volume": 529.4280319565818,
"volume_molar": 15.941450653661569,
"formula_full": "Hg8 As4 Cl8",
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"spacegroup": 12
},
{
"id": "jvasp-29651",
"created_at": "2022-09-04T14:37:26.721310Z",
"updated_at": "2022-09-04T14:37:26.721481Z",
"structure_string": "Ru6 Cl18\n1.0\n5.966511 -0.000000 0.000000\n-2.983255 5.167149 0.000000\n0.000000 -0.000000 17.160256\nRu Cl\n6 18\ndirect\n0.558422 0.116844 0.166667 Ru\n0.883155 0.441578 0.500000 Ru\n0.558422 0.441578 0.833333 Ru\n0.224771 0.449542 0.166667 Ru\n0.550457 0.775229 0.500000 Ru\n0.224771 0.775229 0.833333 Ru\n0.545568 0.437344 0.088116 Cl\n0.891776 0.437344 0.245218 Cl\n0.562656 0.108224 0.421449 Cl\n0.237937 0.129319 0.245573 Cl\n0.216855 0.762700 0.578370 Cl\n0.870681 0.108617 0.578906 Cl\n0.562656 0.454432 0.578551 Cl\n0.237300 0.454157 0.911703 Cl\n0.891383 0.129319 0.087761 Cl\n0.545843 0.783144 0.245037 Cl\n0.237937 0.108617 0.754427 Cl\n0.216856 0.454157 0.421630 Cl\n0.870680 0.762063 0.421094 Cl\n0.545568 0.108224 0.911884 Cl\n0.891382 0.762063 0.912239 Cl\n0.545843 0.762700 0.754963 Cl\n0.891776 0.454432 0.754782 Cl\n0.237300 0.783144 0.088297 Cl\n",
"nsites": 24,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Ru",
"density": 3.9063812646334335,
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"volume": 529.04814155885,
"volume_molar": 13.27500990534917,
"formula_full": "Ru6 Cl18",
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"spacegroup": 151
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{
"id": "jvasp-59670",
"created_at": "2022-09-04T14:37:45.288494Z",
"updated_at": "2022-09-04T14:37:45.288505Z",
"structure_string": "K4 Cd2 C8 N8\n1.0\n7.861759 0.000000 4.538988\n2.620586 7.412137 4.538988\n0.000000 0.000000 9.077976\nK Cd C N\n4 2 8 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.500000 0.500000 K\n0.125000 0.125000 0.125000 Cd\n0.875001 0.875000 0.875000 Cd\n0.775456 0.775456 0.173632 C\n0.224545 0.826369 0.224544 C\n0.173632 0.775456 0.775456 C\n0.775456 0.173632 0.775456 C\n0.826369 0.224544 0.224544 C\n0.224544 0.224544 0.826369 C\n0.775456 0.775456 0.775456 C\n0.224544 0.224544 0.224544 C\n0.331400 0.722867 0.722867 N\n0.722867 0.331399 0.722867 N\n0.722867 0.722867 0.722867 N\n0.277133 0.668601 0.277133 N\n0.277133 0.277133 0.668601 N\n0.277133 0.277133 0.277133 N\n0.722867 0.722867 0.331399 N\n0.668601 0.277133 0.277133 N\n",
"nsites": 22,
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"elements": [
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"N"
],
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"density": 1.8500072615477,
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"volume": 528.9957642943932,
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"formula_full": "K4 Cd2 C8 N8",
"formula_reduced": "K2Cd(CN)4",
"formula_anonymous": "AB2C4D4",
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{
"id": "jvasp-57662",
"created_at": "2022-09-04T14:38:29.355293Z",
"updated_at": "2022-09-04T14:38:29.355316Z",
"structure_string": "Tl10 Te6\n1.0\n7.797283 -0.000000 -4.501179\n-2.598419 7.351587 -4.501179\n0.064594 0.091341 9.116007\nTl Te\n10 6\ndirect\n0.194359 0.991574 0.685933 Tl\n0.805640 0.008426 0.314067 Tl\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 -0.000000 Tl\n0.491573 0.694359 0.685933 Tl\n0.991573 0.491574 0.685933 Tl\n0.694359 0.194359 0.685933 Tl\n0.305641 0.805641 0.314067 Tl\n0.008426 0.508426 0.314067 Tl\n0.508426 0.305641 0.314067 Tl\n0.157419 0.342581 -0.000000 Te\n0.657419 0.157419 -0.000000 Te\n0.342581 0.842581 -0.000000 Te\n0.842581 0.657419 -0.000000 Te\n0.750000 0.750000 0.500000 Te\n0.250000 0.250000 0.500000 Te\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tl",
"Te"
],
"chemical_system": "Te-Tl",
"density": 8.819469579702224,
"density_atomic": 0.030247861262174533,
"volume": 528.9630186187171,
"volume_molar": 19.909310968477595,
"formula_full": "Tl10 Te6",
"formula_reduced": "Tl5Te3",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.0,
"spacegroup": 140
},
{
"id": "jvasp-11460",
"created_at": "2022-09-04T14:37:28.706931Z",
"updated_at": "2022-09-04T14:37:28.706954Z",
"structure_string": "Rb6 Ge8 Au2\n1.0\n6.200224 0.000000 0.000000\n0.000000 6.890748 0.000000\n0.000000 0.000000 12.379990\nRb Ge Au\n6 8 2\ndirect\n0.426544 0.500000 0.000000 Rb\n0.573455 0.000000 0.500000 Rb\n0.167847 0.000000 0.265089 Rb\n0.167847 0.000000 0.734911 Rb\n0.832153 0.500000 0.234911 Rb\n0.832153 0.500000 0.765089 Rb\n0.327024 0.500000 0.613635 Ge\n0.327024 0.500000 0.386365 Ge\n0.057956 0.298800 0.500000 Ge\n0.057956 0.701200 0.500000 Ge\n0.942044 0.798800 0.000000 Ge\n0.942044 0.201200 0.000000 Ge\n0.672976 0.000000 0.886365 Ge\n0.672976 0.000000 0.113635 Ge\n0.689358 0.500000 0.500000 Au\n0.310641 0.000000 0.000000 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Ge",
"Au"
],
"chemical_system": "Au-Ge-Rb",
"density": 4.6710778574472345,
"density_atomic": 0.030250039160003298,
"volume": 528.9249351172825,
"volume_molar": 19.90787756718839,
"formula_full": "Rb6 Ge8 Au2",
"formula_reduced": "Rb3Ge4Au",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.0813989212499999,
"spacegroup": 59
}
]
}