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{
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{
"id": "jvasp-10589",
"created_at": "2022-09-04T14:38:34.218754Z",
"updated_at": "2022-09-04T14:38:34.218784Z",
"structure_string": "Ba8 Si4\n1.0\n5.380712 0.000000 0.000000\n0.000000 8.415707 0.000000\n0.000000 0.000000 10.148791\nBa Si\n8 4\ndirect\n0.750000 0.478627 0.672730 Ba\n0.250000 0.521373 0.327270 Ba\n0.750000 0.978627 0.827270 Ba\n0.250000 0.021373 0.172730 Ba\n0.250000 0.146911 0.582738 Ba\n0.750000 0.853089 0.417262 Ba\n0.250000 0.646912 0.917262 Ba\n0.750000 0.353089 0.082738 Ba\n0.250000 0.748237 0.602256 Si\n0.750000 0.251764 0.397744 Si\n0.250000 0.248237 0.897744 Si\n0.750000 0.751764 0.102256 Si\n",
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{
"id": "jvasp-9128",
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"updated_at": "2022-09-04T14:38:34.363055Z",
"structure_string": "Sr8 Ge4\n1.0\n5.154141 -0.000000 0.000000\n-0.000000 8.083525 0.000000\n0.000000 0.000000 9.573572\nSr Ge\n8 4\ndirect\n0.750000 0.348176 0.078805 Sr\n0.250000 0.651824 0.921195 Sr\n0.750000 0.848175 0.421195 Sr\n0.250000 0.151824 0.578805 Sr\n0.250000 0.018379 0.175294 Sr\n0.750000 0.981620 0.824706 Sr\n0.250000 0.518379 0.324706 Sr\n0.750000 0.481620 0.675294 Sr\n0.250000 0.752237 0.601309 Ge\n0.750000 0.247762 0.398691 Ge\n0.250000 0.252237 0.898691 Ge\n0.750000 0.747762 0.101309 Ge\n",
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},
{
"id": "jvasp-20868",
"created_at": "2022-09-04T14:38:34.405449Z",
"updated_at": "2022-09-04T14:38:34.405465Z",
"structure_string": "Er4 Si4 Pd8\n1.0\n5.514620 0.000000 0.000000\n-0.000000 6.976656 0.000000\n0.000000 0.000000 7.277331\nEr Si Pd\n4 4 8\ndirect\n0.142043 0.750000 0.527746 Er\n0.642043 0.250000 0.972254 Er\n0.857957 0.250000 0.472254 Er\n0.357957 0.750000 0.027746 Er\n0.857581 0.750000 0.879511 Si\n0.357581 0.250000 0.620489 Si\n0.142419 0.250000 0.120489 Si\n0.642419 0.750000 0.379511 Si\n0.908204 0.949275 0.180679 Pd\n0.408204 0.050726 0.319321 Pd\n0.091796 0.449275 0.819321 Pd\n0.591796 0.550726 0.680679 Pd\n0.091796 0.050726 0.819321 Pd\n0.591796 0.949275 0.680679 Pd\n0.908204 0.550726 0.180679 Pd\n0.408204 0.449275 0.319321 Pd\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Er-Pd-Si",
"density": 9.683460116110997,
"density_atomic": 0.05714588367095648,
"volume": 279.9851707977307,
"volume_molar": 10.538188182853599,
"formula_full": "Er4 Si4 Pd8",
"formula_reduced": "ErSiPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.7150324999999995,
"spacegroup": 62
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{
"id": "jvasp-20796",
"created_at": "2022-09-04T14:38:34.475299Z",
"updated_at": "2022-09-04T14:38:34.475325Z",
"structure_string": "Pr8 Au4\n1.0\n5.090713 0.000000 0.000000\n0.000000 7.352033 0.000000\n0.000000 0.000000 9.412431\nPr Au\n8 4\ndirect\n0.250000 0.992988 0.324267 Pr\n0.750000 0.007012 0.675733 Pr\n0.250000 0.492988 0.175733 Pr\n0.750000 0.507012 0.824267 Pr\n0.750000 0.152136 0.086039 Pr\n0.250000 0.847864 0.913961 Pr\n0.750000 0.652136 0.413961 Pr\n0.250000 0.347864 0.586039 Pr\n0.250000 0.759081 0.596747 Au\n0.750000 0.240918 0.403253 Au\n0.250000 0.259082 0.903253 Au\n0.750000 0.740918 0.096747 Au\n",
"nsites": 12,
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"elements": [
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"density": 9.027321668210805,
"density_atomic": 0.0340638223649299,
"volume": 352.2799018689838,
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"formula_full": "Pr8 Au4",
"formula_reduced": "Pr2Au",
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"spacegroup": 62
},
{
"id": "jvasp-119101",
"created_at": "2022-09-04T14:38:34.505629Z",
"updated_at": "2022-09-04T14:38:34.505656Z",
"structure_string": "Er4 Te4 As4\n1.0\n4.057643 -0.000000 0.000000\n0.000000 7.496349 0.000000\n0.000000 -0.000000 9.854697\nEr Te As\n4 4 4\ndirect\n0.250000 0.733155 0.841863 Er\n0.749999 0.266845 0.158137 Er\n0.749999 0.766845 0.341863 Er\n0.250000 0.233155 0.658137 Er\n0.250000 0.582881 0.149018 Te\n0.749999 0.417119 0.850983 Te\n0.749999 0.917119 0.649018 Te\n0.250000 0.082881 0.350982 Te\n0.250000 0.599517 0.540338 As\n0.749999 0.400484 0.459662 As\n0.749999 0.900484 0.040338 As\n0.250000 0.099516 0.959662 As\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.193817831820011,
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"volume": 299.7553252825482,
"volume_molar": 15.043073020092436,
"formula_full": "Er4 Te4 As4",
"formula_reduced": "ErTeAs",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-12363",
"created_at": "2022-09-04T14:38:34.515655Z",
"updated_at": "2022-09-04T14:38:34.515672Z",
"structure_string": "Sr4 Ca4 Pb4\n1.0\n5.191215 -0.000000 0.000000\n0.000000 8.433141 0.000000\n0.000000 0.000000 9.623409\nSr Ca Pb\n4 4 4\ndirect\n0.750001 0.979378 0.683178 Sr\n0.250000 0.020622 0.316823 Sr\n0.750001 0.479378 0.816823 Sr\n0.250000 0.520622 0.183178 Sr\n0.750001 0.850118 0.071641 Ca\n0.250000 0.149881 0.928359 Ca\n0.750001 0.350119 0.428359 Ca\n0.250000 0.649881 0.571641 Ca\n0.750001 0.736325 0.392109 Pb\n0.250000 0.263675 0.607891 Pb\n0.750001 0.236325 0.107891 Pb\n0.250000 0.763675 0.892109 Pb\n",
"nsites": 12,
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"Ca",
"Pb"
],
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"density": 5.280004845477282,
"density_atomic": 0.02848353743880338,
"volume": 421.2959863493743,
"volume_molar": 21.142531095158088,
"formula_full": "Sr4 Ca4 Pb4",
"formula_reduced": "SrCaPb",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-11396",
"created_at": "2022-09-04T14:38:34.536480Z",
"updated_at": "2022-09-04T14:38:34.536516Z",
"structure_string": "Sr4 Mg4 Si4\n1.0\n4.597113 0.000000 0.000000\n0.000000 7.802468 0.000000\n0.000000 0.000000 8.481038\nSr Mg Si\n4 4 4\ndirect\n0.250000 0.014401 0.184141 Sr\n0.250000 0.514401 0.315859 Sr\n0.749999 0.485599 0.684141 Sr\n0.749999 0.985599 0.815859 Sr\n0.749999 0.355198 0.065163 Mg\n0.250000 0.644802 0.934837 Mg\n0.749999 0.855198 0.434837 Mg\n0.250000 0.144802 0.565163 Mg\n0.749999 0.218843 0.391249 Si\n0.250000 0.281157 0.891249 Si\n0.250000 0.781158 0.608752 Si\n0.749999 0.718843 0.108752 Si\n",
"nsites": 12,
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],
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"density": 3.05705682076497,
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"volume": 304.2048854375201,
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"formula_full": "Sr4 Mg4 Si4",
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"spacegroup": 62
},
{
"id": "jvasp-32820",
"created_at": "2022-09-04T14:38:34.541281Z",
"updated_at": "2022-09-04T14:38:34.541313Z",
"structure_string": "Sn4 I4 Cl4\n1.0\n4.404704 0.000000 0.000000\n0.000000 8.532576 0.000000\n0.000000 0.000000 10.186893\nSn I Cl\n4 4 4\ndirect\n0.749999 0.647439 0.851797 Sn\n0.250000 0.352561 0.148203 Sn\n0.749999 0.147439 0.648202 Sn\n0.250000 0.852562 0.351797 Sn\n0.749999 0.991876 0.169252 I\n0.250000 0.508124 0.669252 I\n0.749999 0.491876 0.330747 I\n0.250000 0.008124 0.830747 I\n0.250000 0.645798 0.053007 Cl\n0.749999 0.854203 0.553007 Cl\n0.250000 0.145797 0.446993 Cl\n0.749999 0.354203 0.946993 Cl\n",
"nsites": 12,
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"elements": [
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],
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"volume": 382.858804139788,
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"formula_full": "Sn4 I4 Cl4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-54611",
"created_at": "2022-09-04T14:38:34.550516Z",
"updated_at": "2022-09-04T14:38:34.550546Z",
"structure_string": "Ho12 Co4\n1.0\n6.144285 -0.000000 0.000000\n-0.000000 6.834749 0.000000\n0.000000 0.000000 9.272003\nHo Co\n12 4\ndirect\n0.676040 0.175773 0.066835 Ho\n0.359058 0.541079 0.250000 Ho\n0.140942 0.041078 0.250000 Ho\n0.823959 0.675773 0.433165 Ho\n0.323960 0.824228 0.933165 Ho\n0.176040 0.324228 0.566835 Ho\n0.676040 0.175773 0.433165 Ho\n0.176040 0.324228 0.933165 Ho\n0.323960 0.824228 0.566835 Ho\n0.859057 0.958922 0.750000 Ho\n0.640941 0.458922 0.750000 Ho\n0.823959 0.675773 0.066835 Ho\n0.950308 0.387571 0.250000 Co\n0.450308 0.112429 0.750000 Co\n0.549691 0.887571 0.250000 Co\n0.049692 0.612429 0.750000 Co\n",
"nsites": 16,
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"elements": [
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"density": 9.445720099955532,
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{
"id": "jvasp-55805",
"created_at": "2022-09-04T14:38:34.560258Z",
"updated_at": "2022-09-04T14:38:34.560284Z",
"structure_string": "Li4 Mn4 As4 O16\n1.0\n4.955989 0.000000 0.000000\n0.000000 6.166788 0.000000\n0.000000 0.000000 10.747710\nLi Mn As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.014795 0.750000 0.276316 Mn\n0.985205 0.250000 0.723684 Mn\n0.485205 0.750000 0.776316 Mn\n0.514796 0.250000 0.223684 Mn\n0.570565 0.750000 0.089651 As\n0.929436 0.750000 0.589651 As\n0.429435 0.250000 0.910349 As\n0.070565 0.250000 0.410349 As\n0.282767 0.250000 0.056276 O\n0.717233 0.750000 0.943724 O\n0.274322 0.750000 0.592576 O\n0.724182 0.967626 0.164881 O\n0.725679 0.250000 0.407424 O\n0.225679 0.750000 0.092576 O\n0.224182 0.032374 0.335119 O\n0.224182 0.467626 0.335119 O\n0.775819 0.532374 0.664881 O\n0.275819 0.032374 0.835119 O\n0.775819 0.967626 0.664881 O\n0.724182 0.532374 0.164881 O\n0.217233 0.250000 0.556276 O\n0.774322 0.250000 0.907424 O\n0.275819 0.467626 0.835119 O\n0.782767 0.750000 0.443724 O\n",
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{
"id": "jvasp-40203",
"created_at": "2022-09-04T14:38:34.598095Z",
"updated_at": "2022-09-04T14:38:34.598127Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n3.840493 -0.000000 0.000000\n-0.000000 8.175583 0.000000\n0.000000 0.000000 13.814896\nCa Sn S\n4 4 12\ndirect\n0.749999 0.425853 0.681134 Ca\n0.749999 0.925853 0.818867 Ca\n0.250000 0.574147 0.318867 Ca\n0.250000 0.074147 0.181133 Ca\n0.749999 0.177942 0.441560 Sn\n0.749999 0.677942 0.058440 Sn\n0.250000 0.822058 0.558441 Sn\n0.250000 0.322058 0.941560 Sn\n0.749999 0.806585 0.220978 S\n0.749999 0.306586 0.279023 S\n0.250000 0.357682 0.508935 S\n0.250000 0.857681 0.991065 S\n0.749999 0.642318 0.491065 S\n0.749999 0.522816 0.889735 S\n0.250000 0.477184 0.110265 S\n0.250000 0.977184 0.389735 S\n0.250000 0.693414 0.720978 S\n0.749999 0.022816 0.610265 S\n0.749999 0.142318 0.008935 S\n0.250000 0.193414 0.779023 S\n",
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],
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"volume": 433.76382471661304,
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"formula_full": "Ca4 Sn4 S12",
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{
"id": "jvasp-20808",
"created_at": "2022-09-04T14:38:34.626229Z",
"updated_at": "2022-09-04T14:38:34.626247Z",
"structure_string": "Al4 Pd8\n1.0\n4.100289 0.000000 0.000000\n0.000000 5.489718 0.000000\n0.000000 0.000000 7.856624\nAl Pd\n4 8\ndirect\n0.750000 0.301414 0.605499 Al\n0.250000 0.698587 0.394501 Al\n0.750000 0.801414 0.894500 Al\n0.250000 0.198587 0.105499 Al\n0.750000 0.959124 0.210020 Pd\n0.250000 0.040877 0.789980 Pd\n0.750000 0.459124 0.289980 Pd\n0.250000 0.540877 0.710019 Pd\n0.750000 0.835061 0.566770 Pd\n0.250000 0.164939 0.433230 Pd\n0.750000 0.335061 0.933229 Pd\n0.250000 0.664939 0.066770 Pd\n",
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],
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"density": 9.007345062221152,
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"formula_full": "Al4 Pd8",
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}
]
}