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{
"id": "jvasp-86209",
"created_at": "2022-09-04T14:37:51.422923Z",
"updated_at": "2022-09-04T14:37:51.422959Z",
"structure_string": "Yb4 Cd2 Sb4\n1.0\n4.476371 0.000000 -1.186914\n-0.000000 7.146907 -0.000000\n-0.011433 -0.000000 8.991512\nYb Cd Sb\n4 2 4\ndirect\n0.479573 0.718578 0.959146 Yb\n0.520428 0.218578 0.040854 Yb\n0.697414 0.533759 0.394830 Yb\n0.302586 0.033759 0.605170 Yb\n0.901956 0.396168 0.803912 Cd\n0.098044 0.896168 0.196089 Cd\n0.319940 0.514639 0.639879 Sb\n0.680060 0.014638 0.360121 Sb\n0.069381 0.494367 0.138761 Sb\n0.930620 0.994367 0.861239 Sb\n",
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"spacegroup": 36
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{
"id": "jvasp-86811",
"created_at": "2022-09-04T14:35:55.637585Z",
"updated_at": "2022-09-04T14:35:55.637617Z",
"structure_string": "Yb4 Cd2 Sb4\n1.0\n4.476422 -0.000000 -1.186928\n0.000000 7.146663 0.000000\n-0.011350 0.000000 8.991926\nYb Cd Sb\n4 2 4\ndirect\n0.479539 0.718562 0.959080 Yb\n0.520460 0.218563 0.040921 Yb\n0.697429 0.533748 0.394858 Yb\n0.302571 0.033748 0.605142 Yb\n0.901971 0.396199 0.803944 Cd\n0.098029 0.896199 0.196057 Cd\n0.319931 0.514608 0.639863 Sb\n0.680068 0.014608 0.360137 Sb\n0.069373 0.494392 0.138747 Sb\n0.930626 0.994392 0.861253 Sb\n",
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"formula_full": "Yb4 Cd2 Sb4",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 36
},
{
"id": "jvasp-102087",
"created_at": "2022-09-04T14:36:32.703347Z",
"updated_at": "2022-09-04T14:36:32.703361Z",
"structure_string": "Rb2 Na1 Lu1 Cl6\n1.0\n6.416325 0.000000 3.704467\n2.138775 6.049369 3.704467\n-0.000000 -0.000000 7.408934\nRb Na Lu Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Lu\n0.755854 0.244145 0.244146 Cl\n0.244145 0.244145 0.755855 Cl\n0.244144 0.755855 0.755855 Cl\n0.244144 0.755855 0.244146 Cl\n0.755854 0.244145 0.755855 Cl\n0.755854 0.755855 0.244146 Cl\n",
"nsites": 10,
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"elements": [
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"Lu",
"Cl"
],
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"density": 3.358374177839368,
"density_atomic": 0.034773455046415394,
"volume": 287.57568054862713,
"volume_molar": 17.318212274166264,
"formula_full": "Rb2 Na1 Lu1 Cl6",
"formula_reduced": "Rb2NaLuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-3954",
"created_at": "2022-09-04T14:36:32.081439Z",
"updated_at": "2022-09-04T14:36:32.081462Z",
"structure_string": "S4 Br4\n1.0\n4.128657 -0.023034 0.000000\n-1.064000 3.989266 0.000000\n0.000000 0.000000 13.989125\nS Br\n4 4\ndirect\n0.196796 0.418119 0.954386 S\n0.418119 0.196796 0.045614 S\n0.696796 0.918120 0.545614 S\n0.918119 0.696797 0.454386 S\n0.932807 0.051281 0.834838 Br\n0.051280 0.932807 0.165162 Br\n0.432807 0.551281 0.665162 Br\n0.551281 0.432807 0.334838 Br\n",
"nsites": 8,
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"elements": [
"S",
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"chemical_system": "Br-S",
"density": 3.232669149270953,
"density_atomic": 0.034773175886444845,
"volume": 230.06239137100306,
"volume_molar": 17.31835130522987,
"formula_full": "S4 Br4",
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"formula_anonymous": "AB",
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"spacegroup": 41
},
{
"id": "jvasp-99931",
"created_at": "2022-09-04T14:36:38.782803Z",
"updated_at": "2022-09-04T14:36:38.782823Z",
"structure_string": "Sn1 Pb1 Se2\n1.0\n4.149725 0.001558 6.257302\n1.887464 3.695633 6.257302\n0.002543 0.001558 7.508264\nSn Pb Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Pb\n0.247703 0.247703 0.247703 Se\n0.752296 0.752297 0.752296 Se\n",
"nsites": 4,
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],
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"density_atomic": 0.03476967579336784,
"volume": 115.04277531293468,
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"formula_full": "Sn1 Pb1 Se2",
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"spacegroup": 166
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{
"id": "jvasp-14979",
"created_at": "2022-09-04T14:36:43.937407Z",
"updated_at": "2022-09-04T14:36:43.937438Z",
"structure_string": "Ba2 Ge4\n1.0\n4.595009 -0.000000 -1.411504\n-0.433588 4.574506 -1.411504\n0.006251 0.006872 8.205394\nBa Ge\n2 4\ndirect\n0.875000 0.625000 0.250001 Ba\n0.125000 0.375000 0.750000 Ba\n0.708208 0.958209 0.916417 Ge\n0.458208 0.208208 0.416417 Ge\n0.541792 0.791792 0.583584 Ge\n0.291792 0.041792 0.083583 Ge\n",
"nsites": 6,
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"elements": [
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"Ge"
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"volume": 172.56566944848666,
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{
"id": "jvasp-35867",
"created_at": "2022-09-04T14:37:40.294098Z",
"updated_at": "2022-09-04T14:37:40.294119Z",
"structure_string": "Er2 Te4\n1.0\n4.433134 0.000000 0.000000\n-0.000000 4.433134 0.000000\n0.000000 0.000000 8.780878\nEr Te\n2 4\ndirect\n0.500000 0.000000 0.728916 Er\n0.000000 0.500000 0.271085 Er\n0.500000 0.000000 0.371743 Te\n0.000000 0.500000 0.628257 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 6,
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"density": 8.130251849378336,
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"volume": 172.56775965443404,
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"formula_full": "Er2 Te4",
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"formula_anonymous": "AB2",
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"spacegroup": 129
},
{
"id": "jvasp-118376",
"created_at": "2022-09-04T14:38:50.940497Z",
"updated_at": "2022-09-04T14:38:50.940513Z",
"structure_string": "Ca1 Al2 Sb2\n1.0\n2.164747 1.249817 8.859333\n-2.164747 1.249817 8.859333\n0.000000 -2.499635 8.859333\nCa Al Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.451957 0.451957 0.451953 Al\n0.548046 0.548046 0.548041 Al\n0.256981 0.256981 0.256979 Sb\n0.743022 0.743022 0.743016 Sb\n",
"nsites": 5,
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"elements": [
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],
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"volume": 143.8155896800035,
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"formula_full": "Ca1 Al2 Sb2",
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"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-86993",
"created_at": "2022-09-04T14:36:07.397169Z",
"updated_at": "2022-09-04T14:36:07.397180Z",
"structure_string": "K2 Cu2 Te2\n1.0\n4.488344 0.000000 -0.000000\n-2.244171 3.887019 0.000000\n0.000000 0.000000 9.892069\nK Cu Te\n2 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
"nsites": 6,
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],
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"formula_full": "K2 Cu2 Te2",
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{
"id": "jvasp-17859",
"created_at": "2022-09-04T14:37:30.876770Z",
"updated_at": "2022-09-04T14:37:30.876797Z",
"structure_string": "Sr1 Al2 Pb2\n1.0\n4.148591 -0.000000 -1.535996\n-0.568695 4.109427 -1.535996\n0.580373 0.666221 7.938024\nSr Al Pb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.249999 0.750001 0.499999 Al\n0.749999 0.250000 0.499999 Al\n0.379202 0.379203 0.758404 Pb\n0.620796 0.620798 0.241594 Pb\n",
"nsites": 5,
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{
"id": "jvasp-28814",
"created_at": "2022-09-04T14:37:54.374402Z",
"updated_at": "2022-09-04T14:37:54.374414Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386680 -0.000020 -0.000054\n-1.693358 2.932761 -0.000002\n-0.000564 -0.000369 34.752675\nTe Mo W Se\n2 2 2 6\ndirect\n0.333511 0.666874 0.721316 Te\n0.333440 0.666803 0.612467 Te\n0.333026 0.666306 0.090575 Mo\n0.666788 0.333558 0.278691 Mo\n0.333398 0.666670 0.466716 W\n0.666754 0.333402 0.666939 W\n0.333528 0.666989 0.326252 Se\n0.666187 0.332670 0.043065 Se\n0.666889 0.333691 0.418922 Se\n0.666417 0.333066 0.138159 Se\n0.666657 0.333163 0.514527 Se\n0.333404 0.666805 0.231120 Se\n",
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"volume": 345.17361693005176,
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"formula_full": "Te2 Mo2 W2 Se6",
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"formula_anonymous": "ABCD3",
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{
"id": "jvasp-104929",
"created_at": "2022-09-04T14:36:53.807843Z",
"updated_at": "2022-09-04T14:36:53.807873Z",
"structure_string": "Sr2 Al1 In3\n1.0\n4.986400 0.000000 0.000000\n-2.493200 4.318349 0.000000\n-0.000000 -0.000000 8.015232\nSr Al In\n2 1 3\ndirect\n0.000000 0.000000 0.746085 Sr\n0.000000 0.000000 0.251418 Sr\n0.333333 0.666667 0.547037 Al\n0.666667 0.333333 0.464128 In\n0.666667 0.333333 0.045092 In\n0.333333 0.666667 0.946240 In\n",
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}