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{
"id": "jvasp-116482",
"created_at": "2022-09-04T14:38:43.275188Z",
"updated_at": "2022-09-04T14:38:43.275216Z",
"structure_string": "Sc3 Cu4 Si4\n1.0\n5.810128 0.001944 -4.835754\n-0.484614 3.786425 -6.524588\n-0.000412 -0.001944 7.559240\nSc Cu Si\n3 4 4\ndirect\n0.373826 0.873826 0.500002 Sc\n0.626176 0.126175 0.500001 Sc\n0.000000 0.000000 0.000000 Sc\n0.634193 0.329056 0.305138 Cu\n0.365808 0.670946 0.694865 Cu\n0.023920 0.329057 0.694864 Cu\n0.976081 0.670945 0.305138 Cu\n0.216698 0.216698 0.000000 Si\n0.783303 0.783302 0.000001 Si\n0.687468 0.500000 0.187468 Si\n0.312534 0.500001 0.812534 Si\n",
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{
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"structure_string": "Pd1 Se1 Cl2\n1.0\n3.908511 0.000000 -0.000000\n0.000000 3.908511 0.000000\n-0.000000 0.000000 5.441690\nPd Se Cl\n1 1 2\ndirect\n0.500000 0.500000 0.502597 Pd\n0.000000 0.000000 0.002446 Se\n0.000000 0.000000 0.502422 Cl\n0.500000 0.500000 0.002533 Cl\n",
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{
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"created_at": "2022-09-04T14:38:43.275936Z",
"updated_at": "2022-09-04T14:38:43.275957Z",
"structure_string": "Pb4 C4 O12\n1.0\n8.545417 -0.000000 0.000000\n0.000000 5.223941 0.003301\n-0.000000 -0.004180 6.081245\nPb C O\n4 4 12\ndirect\n0.416990 0.250036 0.244485 Pb\n0.916990 0.749963 0.255514 Pb\n0.583010 0.749963 0.755514 Pb\n0.083010 0.250036 0.744485 Pb\n0.762158 0.249976 0.090000 C\n0.262158 0.750024 0.409999 C\n0.237842 0.750024 0.909999 C\n0.737842 0.249976 0.590000 C\n0.185630 0.965620 0.408344 O\n0.685630 0.034380 0.091655 O\n0.814386 0.465566 0.591706 O\n0.314386 0.534434 0.908292 O\n0.185615 0.534434 0.408293 O\n0.414207 0.750006 0.399352 O\n0.585794 0.249994 0.600647 O\n0.085794 0.750006 0.899352 O\n0.314370 0.965620 0.908344 O\n0.914207 0.249994 0.100647 O\n0.685615 0.465566 0.091707 O\n0.814371 0.034380 0.591655 O\n",
"nsites": 20,
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"elements": [
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"O"
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"chemical_system": "C-O-Pb",
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"density_atomic": 0.07367256368841603,
"volume": 271.47148135887005,
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"formula_full": "Pb4 C4 O12",
"formula_reduced": "PbCO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-114803",
"created_at": "2022-09-04T14:38:43.285567Z",
"updated_at": "2022-09-04T14:38:43.285593Z",
"structure_string": "Pt1 S1 Cl1\n1.0\n4.634470 0.000000 -0.000000\n-2.317235 4.013569 0.000000\n0.000000 0.000000 2.925453\nPt S Cl\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333334 0.000000 S\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"S",
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],
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"density": 8.01351755818749,
"density_atomic": 0.05513118415108834,
"volume": 54.41566413263367,
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"formula_full": "Pt1 S1 Cl1",
"formula_reduced": "PtSCl",
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"spacegroup": 187
},
{
"id": "jvasp-116490",
"created_at": "2022-09-04T14:38:43.293069Z",
"updated_at": "2022-09-04T14:38:43.293104Z",
"structure_string": "Ca4 Cd8 Pd4\n1.0\n5.519704 -0.000000 0.000000\n0.000000 7.947561 0.000000\n-0.000000 -0.000000 8.258413\nCa Cd Pd\n4 8 4\ndirect\n0.397850 0.534426 0.250000 Ca\n0.102149 0.034426 0.250000 Ca\n0.602149 0.465574 0.750000 Ca\n0.897850 0.965574 0.750000 Ca\n0.902765 0.675353 0.053850 Cd\n0.597234 0.175353 0.446150 Cd\n0.097234 0.324647 0.553850 Cd\n0.402765 0.824646 0.946149 Cd\n0.097234 0.324647 0.946149 Cd\n0.402765 0.824646 0.553850 Cd\n0.902765 0.675353 0.446150 Cd\n0.597234 0.175353 0.053850 Cd\n0.613553 0.881145 0.250000 Pd\n0.886446 0.381145 0.250000 Pd\n0.386447 0.118855 0.750000 Pd\n0.113553 0.618855 0.750000 Pd\n",
"nsites": 16,
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"elements": [
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"density": 6.8078687417984645,
"density_atomic": 0.04416454147676663,
"volume": 362.28158303006546,
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"formula_full": "Ca4 Cd8 Pd4",
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{
"id": "jvasp-116487",
"created_at": "2022-09-04T14:38:43.283523Z",
"updated_at": "2022-09-04T14:38:43.283551Z",
"structure_string": "U4 Si10 Os6\n1.0\n7.657862 0.000092 2.744234\n-1.409228 7.527080 2.744234\n-0.000434 -0.000523 5.799058\nU Si Os\n4 10 6\ndirect\n0.869170 0.594532 0.761377 U\n0.405468 0.130830 0.738622 U\n0.130830 0.405468 0.238622 U\n0.594532 0.869170 0.261377 U\n0.223351 0.776649 0.250000 Si\n0.776649 0.223351 0.750000 Si\n0.484648 0.515352 0.250000 Si\n0.515352 0.484648 0.750000 Si\n0.795194 0.204806 0.250000 Si\n0.261927 0.064390 0.336271 Si\n0.935609 0.738073 0.163729 Si\n0.738073 0.935610 0.663729 Si\n0.064391 0.261927 0.836271 Si\n0.204806 0.795195 0.749999 Si\n0.999772 0.000228 0.750000 Os\n0.252645 0.542876 0.636572 Os\n0.457125 0.747355 0.863427 Os\n0.747355 0.457124 0.363427 Os\n0.542875 0.252645 0.136572 Os\n0.000228 0.999772 0.249999 Os\n",
"nsites": 20,
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"elements": [
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"Os"
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"density": 11.79431986606271,
"density_atomic": 0.0598286143839643,
"volume": 334.2882031605356,
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"formula_full": "U4 Si10 Os6",
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"formula_anonymous": "A2B3C5",
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"spacegroup": 15
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{
"id": "jvasp-113045",
"created_at": "2022-09-04T14:38:43.747789Z",
"updated_at": "2022-09-04T14:38:43.747807Z",
"structure_string": "Zr4 Al4 Rh4\n1.0\n5.316363 0.000900 0.000000\n-2.604308 4.634792 0.000000\n-0.000000 -0.000000 8.227679\nZr Al Rh\n4 4 4\ndirect\n0.665894 0.334106 0.291438 Zr\n0.331562 0.668437 0.177146 Zr\n0.331562 0.668437 0.822854 Zr\n0.665894 0.334106 0.708562 Zr\n0.005204 0.994795 0.244395 Al\n0.005204 0.994795 0.755605 Al\n0.652702 0.831289 0.500000 Al\n0.168710 0.347297 0.500000 Al\n0.168224 0.831775 0.500000 Rh\n0.339238 0.168049 -0.000000 Rh\n0.831950 0.660761 -0.000000 Rh\n0.833861 0.166138 -0.000000 Rh\n",
"nsites": 12,
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"density": 7.243625493039272,
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"volume": 202.75124273314495,
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"formula_full": "Zr4 Al4 Rh4",
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"formula_anonymous": "ABC",
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"spacegroup": 38
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{
"id": "jvasp-112939",
"created_at": "2022-09-04T14:38:43.752597Z",
"updated_at": "2022-09-04T14:38:43.752612Z",
"structure_string": "Mg16 Al12 O1\n1.0\n8.558098 -0.024980 -2.904176\n-4.045273 7.541713 -2.904176\n-0.014997 -0.024980 9.037425\nMg Al O\n16 12 1\ndirect\n0.464317 0.464317 0.694190 Mg\n0.464318 0.694191 0.464317 Mg\n0.002884 0.329727 0.594364 Mg\n0.006402 0.328751 0.006402 Mg\n0.594364 0.002884 0.329727 Mg\n0.290289 0.701706 0.701705 Mg\n0.701706 0.290289 0.701706 Mg\n0.002884 0.594364 0.329727 Mg\n0.329727 0.594364 0.002884 Mg\n0.329727 0.002884 0.594364 Mg\n0.594365 0.329727 0.002884 Mg\n0.694191 0.464317 0.464317 Mg\n0.806214 0.806213 0.806212 Mg\n0.701707 0.701706 0.290289 Mg\n0.006402 0.006402 0.328751 Mg\n0.328751 0.006402 0.006402 Mg\n0.162015 0.355743 0.355742 Al\n0.639930 0.834579 0.025898 Al\n0.639930 0.025898 0.834579 Al\n0.802566 0.204585 0.204585 Al\n0.204585 0.802565 0.204584 Al\n0.025898 0.834579 0.639929 Al\n0.834580 0.639930 0.025898 Al\n0.355743 0.162015 0.355742 Al\n0.355743 0.355743 0.162015 Al\n0.204585 0.204585 0.802565 Al\n0.834580 0.025898 0.639929 Al\n0.025898 0.639930 0.834579 Al\n0.595715 0.595715 0.595714 O\n",
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"formula_full": "Mg16 Al12 O1",
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"spacegroup": 160
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{
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"created_at": "2022-09-04T14:38:43.766370Z",
"updated_at": "2022-09-04T14:38:43.766402Z",
"structure_string": "V6 O7 F5\n1.0\n4.630895 -0.018076 0.042224\n0.077177 5.508693 0.399817\n-0.000902 0.075534 7.612724\nV O F\n6 7 5\ndirect\n0.521145 0.167508 0.333954 V\n0.463312 0.478021 0.982177 V\n0.529764 0.819745 0.663608 V\n0.996995 0.685200 0.320222 V\n0.963713 0.343055 0.676594 V\n0.015314 0.008015 0.023073 V\n0.205269 0.699273 0.096532 O\n0.302127 0.203979 0.107180 O\n0.295995 0.529850 0.760959 O\n0.801566 0.975339 0.237476 O\n0.797079 0.289900 0.905121 O\n0.807008 0.630262 0.556102 O\n0.694013 0.130034 0.570049 O\n0.200924 0.028401 0.772883 F\n0.709751 0.793322 0.902320 F\n0.698351 0.475652 0.226232 F\n0.302306 0.871188 0.434730 F\n0.195372 0.371238 0.430780 F\n",
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},
{
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"created_at": "2022-09-04T14:38:43.774108Z",
"updated_at": "2022-09-04T14:38:43.774118Z",
"structure_string": "Sn1 Ge1 S4\n1.0\n-2.626858 2.626858 5.082918\n2.626858 -2.626858 5.082918\n2.626858 2.626858 -5.082918\nSn Ge S\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.750000 0.250000 0.500000 Ge\n0.527078 0.027078 0.500000 S\n0.238321 0.238321 0.000000 S\n0.972923 0.472922 0.500000 S\n0.761678 0.761678 0.000000 S\n",
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{
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"created_at": "2022-09-04T14:38:43.298233Z",
"updated_at": "2022-09-04T14:38:43.298258Z",
"structure_string": "Co4 Si4 Mo4\n1.0\n4.773287 -0.002709 0.000000\n-2.309073 4.177614 0.000000\n-0.000000 -0.000000 7.439089\nCo Si Mo\n4 4 4\ndirect\n0.002617 0.997382 0.262030 Co\n0.002617 0.997382 0.737970 Co\n0.160441 0.351585 -0.000000 Co\n0.648415 0.839558 -0.000000 Co\n0.159823 0.840177 -0.000000 Si\n0.834563 0.657401 0.500000 Si\n0.342598 0.165438 0.500000 Si\n0.833101 0.166899 0.500000 Si\n0.337769 0.662231 0.683624 Mo\n0.670137 0.329863 0.814535 Mo\n0.670137 0.329863 0.185465 Mo\n0.337769 0.662231 0.316376 Mo\n",
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{
"id": "jvasp-115152",
"created_at": "2022-09-04T14:38:43.401791Z",
"updated_at": "2022-09-04T14:38:43.401812Z",
"structure_string": "Zn1 In1 S1\n1.0\n5.834773 1.487541 0.000000\n-1.895882 3.079637 0.000000\n0.000000 0.000000 3.588705\nZn In S\n1 1 1\ndirect\n0.708848 0.688235 0.000000 Zn\n0.323994 -0.004498 0.000000 In\n-0.032842 0.316264 0.000000 S\n",
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"volume": 74.60625223998565,
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}
]
}