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{
"id": "jvasp-113025",
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"structure_string": "Dy16 Mg4 Ni4\n1.0\n8.249445 -0.000000 4.762819\n2.749815 7.777651 4.762819\n-0.000000 -0.000000 9.525638\nDy Mg Ni\n16 4 4\ndirect\n0.346046 0.346046 0.346047 Dy\n0.934304 0.934305 0.565695 Dy\n0.565694 0.565694 0.934306 Dy\n0.934305 0.565694 0.934306 Dy\n0.565694 0.934305 0.565695 Dy\n0.934305 0.565694 0.565695 Dy\n0.812522 0.812523 0.187478 Dy\n0.187477 0.187477 0.812523 Dy\n0.565694 0.934305 0.934306 Dy\n0.187476 0.812523 0.187477 Dy\n0.187476 0.812523 0.812524 Dy\n0.812523 0.187477 0.187477 Dy\n0.961859 0.346046 0.346047 Dy\n0.346046 0.961859 0.346047 Dy\n0.346046 0.346046 0.961860 Dy\n0.812523 0.187477 0.812524 Dy\n0.579621 0.579622 0.579623 Mg\n0.579621 0.579622 0.261135 Mg\n0.579622 0.261135 0.579622 Mg\n0.261134 0.579622 0.579623 Mg\n0.142003 0.573992 0.142003 Ni\n0.142003 0.142003 0.142003 Ni\n0.142003 0.142003 0.573992 Ni\n0.573991 0.142003 0.142003 Ni\n",
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{
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{
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"structure_string": "Si12 O24\n1.0\n8.732081 -0.000000 -3.087258\n-4.366040 7.562204 -3.087258\n0.000000 0.000000 9.261770\nSi O\n12 24\ndirect\n0.249050 0.624525 0.124525 Si\n0.624526 0.500000 0.375474 Si\n0.875474 0.500000 0.124525 Si\n0.875474 0.375474 0.750949 Si\n0.624526 0.124526 0.249050 Si\n0.124526 0.875474 0.500000 Si\n0.500000 0.124526 0.875474 Si\n0.500000 0.375474 0.624525 Si\n0.750949 0.875474 0.375474 Si\n0.375474 0.750949 0.875474 Si\n0.124526 0.249050 0.624526 Si\n0.375474 0.624525 0.500000 Si\n0.264037 0.632019 0.632019 O\n0.367981 0.632019 -0.000000 O\n0.500000 0.912831 0.087168 O\n0.632019 -0.000000 0.367981 O\n-0.000000 0.632019 0.367980 O\n0.912831 0.087168 0.500000 O\n0.367981 0.735962 0.367980 O\n0.500000 0.587168 0.412831 O\n0.825663 0.412831 0.912831 O\n0.735962 0.367981 0.367980 O\n0.632019 0.367981 -0.000000 O\n0.087168 0.500000 0.912831 O\n-0.000000 0.367981 0.632019 O\n0.412831 0.500000 0.587168 O\n0.587168 0.174337 0.087168 O\n0.587168 0.412831 0.500000 O\n0.632019 0.632019 0.264037 O\n0.087168 0.587168 0.174337 O\n0.367981 0.367981 0.735962 O\n0.632019 0.264037 0.632019 O\n0.912831 0.825663 0.412831 O\n0.412831 0.912831 0.825662 O\n0.174337 0.087168 0.587168 O\n0.367981 -0.000000 0.632019 O\n",
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{
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"created_at": "2022-09-04T14:38:50.971952Z",
"updated_at": "2022-09-04T14:38:50.971982Z",
"structure_string": "Er16 Cd4 Pd4\n1.0\n8.251452 -0.000000 4.763978\n2.750484 7.779543 4.763978\n-0.000000 -0.000000 9.527956\nEr Cd Pd\n16 4 4\ndirect\n0.354651 0.354651 0.354651 Er\n0.933835 0.933835 0.566166 Er\n0.566164 0.566164 0.933836 Er\n0.933835 0.566164 0.933837 Er\n0.566164 0.933835 0.566166 Er\n0.933835 0.566164 0.566165 Er\n0.811065 0.811065 0.188935 Er\n0.188934 0.188934 0.811066 Er\n0.566164 0.933835 0.933837 Er\n0.188934 0.811065 0.188935 Er\n0.188934 0.811065 0.811067 Er\n0.811066 0.188934 0.188935 Er\n0.936046 0.354651 0.354652 Er\n0.354651 0.936046 0.354652 Er\n0.354651 0.354651 0.936047 Er\n0.811066 0.188934 0.811067 Er\n0.582922 0.582922 0.582923 Cd\n0.582922 0.582922 0.251233 Cd\n0.582922 0.251232 0.582923 Cd\n0.251232 0.582922 0.582923 Cd\n0.145008 0.564975 0.145009 Pd\n0.145008 0.145008 0.145008 Pd\n0.145008 0.145008 0.564976 Pd\n0.564975 0.145008 0.145008 Pd\n",
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{
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"created_at": "2022-09-04T14:38:54.434901Z",
"updated_at": "2022-09-04T14:38:54.434938Z",
"structure_string": "Pr8 Se16\n1.0\n8.421743 0.000000 0.000000\n0.000000 8.421743 0.000000\n0.000000 0.000000 8.625706\nPr Se\n8 16\ndirect\n0.250598 0.492621 0.725513 Pr\n0.249402 0.992621 0.725513 Pr\n0.749402 0.507378 0.725513 Pr\n0.750598 0.007379 0.725513 Pr\n0.507378 0.250598 0.274487 Pr\n0.992621 0.750598 0.274487 Pr\n0.492621 0.749402 0.274487 Pr\n0.007379 0.249402 0.274487 Pr\n0.500000 0.000000 -0.000000 Se\n-0.000000 0.500000 -0.000000 Se\n0.729829 0.770170 -0.000000 Se\n0.770170 0.270171 -0.000000 Se\n0.270171 0.229829 -0.000000 Se\n0.229829 0.729829 -0.000000 Se\n0.250043 0.998413 0.367816 Se\n0.001587 0.250043 0.632185 Se\n0.749956 0.001587 0.367816 Se\n0.750043 0.501586 0.367816 Se\n0.500000 0.500000 -0.000000 Se\n0.498413 0.750043 0.632185 Se\n0.998413 0.749956 0.632185 Se\n0.501586 0.249956 0.632185 Se\n0.249956 0.498413 0.367816 Se\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "jvasp-49330",
"created_at": "2022-09-04T14:38:08.791194Z",
"updated_at": "2022-09-04T14:38:08.791227Z",
"structure_string": "Pr6 Si2 Ag2 Se14\n1.0\n5.390671 -9.336917 -0.000000\n5.390671 9.336917 -0.000000\n-0.000000 0.000000 6.077634\nPr Si Ag Se\n6 2 2 14\ndirect\n0.642393 0.873733 0.259870 Pr\n0.873733 0.231339 0.759869 Pr\n0.768661 0.642393 0.759869 Pr\n0.231339 0.357606 0.259870 Pr\n0.126267 0.768661 0.259870 Pr\n0.357606 0.126267 0.759869 Pr\n0.333333 0.666667 0.672514 Si\n0.666667 0.333333 0.172515 Si\n0.000000 0.000000 0.797746 Ag\n0.000000 0.000000 0.297746 Ag\n0.094950 0.824510 0.773999 Se\n0.270442 0.094950 0.273999 Se\n0.666667 0.333333 0.546131 Se\n0.333333 0.666667 0.046132 Se\n0.585683 0.108118 0.022713 Se\n0.477565 0.585682 0.522713 Se\n0.108118 0.522435 0.522713 Se\n0.729558 0.905049 0.773999 Se\n0.522435 0.414317 0.022713 Se\n0.414317 0.891882 0.522713 Se\n0.175490 0.270442 0.773999 Se\n0.891882 0.477565 0.022713 Se\n0.905049 0.175490 0.273999 Se\n0.824509 0.729558 0.273999 Se\n",
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{
"id": "jvasp-116562",
"created_at": "2022-09-04T14:38:43.605202Z",
"updated_at": "2022-09-04T14:38:43.605221Z",
"structure_string": "Zr22 Os8\n1.0\n8.252475 -0.000000 4.764569\n2.750825 7.780508 4.764569\n-0.000000 -0.000000 9.529137\nZr Os\n22 8\ndirect\n0.799590 0.799589 0.200411 Zr\n0.162836 0.162836 0.162836 Zr\n0.511495 0.162836 0.162835 Zr\n0.162836 0.511494 0.162835 Zr\n0.162836 0.162836 0.511494 Zr\n0.837165 0.837165 0.837164 Zr\n0.488506 0.837165 0.837164 Zr\n0.837165 0.488506 0.837164 Zr\n0.383145 0.383145 0.383145 Zr\n0.850567 0.383145 0.383145 Zr\n0.383146 0.850566 0.383145 Zr\n0.837165 0.837165 0.488505 Zr\n0.616856 0.616855 0.616855 Zr\n0.200412 0.799589 0.200411 Zr\n0.383145 0.383145 0.850566 Zr\n0.200411 0.200411 0.799589 Zr\n0.799589 0.200411 0.799589 Zr\n0.799589 0.200411 0.200411 Zr\n0.616856 0.616855 0.149434 Zr\n0.616855 0.149434 0.616855 Zr\n0.149434 0.616855 0.616855 Zr\n0.200412 0.799589 0.799589 Zr\n0.000000 0.500000 -0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.500001 0.500000 0.500000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500001 0.500000 -0.000000 Os\n0.500000 0.000000 -0.000000 Os\n",
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"created_at": "2022-09-04T14:37:41.274131Z",
"updated_at": "2022-09-04T14:37:41.274150Z",
"structure_string": "K6 Na2 U2 C6 O22\n1.0\n4.629361 -8.018287 0.000000\n4.629361 8.018287 -0.000000\n0.000000 -0.000000 8.242651\nK Na U C O\n6 2 2 6 22\ndirect\n0.700957 0.700957 0.000000 K\n0.700957 0.700957 0.500000 K\n-0.000000 0.299043 0.000000 K\n0.299043 -0.000000 0.500000 K\n-0.000000 0.299043 0.500000 K\n0.299043 -0.000000 0.000000 K\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.250000 U\n0.333333 0.666667 0.750000 U\n0.990379 0.635530 0.250000 C\n0.009621 0.645152 0.750000 C\n0.354848 0.364469 0.750000 C\n0.645152 0.009621 0.250000 C\n0.635530 0.990379 0.750000 C\n0.364469 0.354848 0.250000 C\n0.233958 0.364947 0.250000 O\n0.364947 0.233958 0.750000 O\n0.635586 0.848299 0.750000 O\n0.970998 0.484544 0.250000 O\n0.666667 0.333333 0.474537 O\n0.333333 0.666667 0.974537 O\n0.364414 0.212713 0.250000 O\n0.484544 0.970998 0.750000 O\n0.787287 0.151701 0.250000 O\n0.486455 0.515456 0.750000 O\n0.333333 0.666667 0.525462 O\n0.212713 0.364414 0.750000 O\n0.130989 0.766042 0.250000 O\n0.848299 0.635586 0.250000 O\n0.029002 0.513545 0.750000 O\n0.666667 0.333333 0.025462 O\n0.151701 0.787287 0.750000 O\n0.869010 0.635053 0.750000 O\n0.766042 0.130989 0.750000 O\n0.515456 0.486455 0.250000 O\n0.513545 0.029002 0.250000 O\n0.635053 0.869010 0.250000 O\n",
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{
"id": "jvasp-113028",
"created_at": "2022-09-04T14:38:45.988811Z",
"updated_at": "2022-09-04T14:38:45.988834Z",
"structure_string": "Er16 Cd4 Pt4\n1.0\n8.253709 -0.000000 4.765281\n2.751236 7.781671 4.765281\n-0.000000 -0.000000 9.530562\nEr Cd Pt\n16 4 4\ndirect\n0.353454 0.353454 0.353453 Er\n0.934767 0.934766 0.565233 Er\n0.565234 0.565234 0.934766 Er\n0.934767 0.565234 0.934766 Er\n0.565235 0.934766 0.565233 Er\n0.934767 0.565234 0.565234 Er\n0.810370 0.810369 0.189630 Er\n0.189631 0.189631 0.810369 Er\n0.565235 0.934766 0.934766 Er\n0.189631 0.810369 0.189631 Er\n0.189631 0.810369 0.810369 Er\n0.810369 0.189631 0.189631 Er\n0.939640 0.353454 0.353453 Er\n0.353454 0.939640 0.353453 Er\n0.353454 0.353454 0.939640 Er\n0.810369 0.189631 0.810369 Er\n0.582821 0.582820 0.582820 Cd\n0.582821 0.582820 0.251540 Cd\n0.582820 0.251540 0.582820 Cd\n0.251541 0.582820 0.582820 Cd\n0.143766 0.568700 0.143766 Pt\n0.143766 0.143766 0.143766 Pt\n0.143766 0.143766 0.568700 Pt\n0.568701 0.143766 0.143766 Pt\n",
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{
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"created_at": "2022-09-04T14:37:44.741479Z",
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"structure_string": "K2 Mn1 Nb6 Cl18\n1.0\n8.135038 0.001823 5.738915\n2.975666 7.571277 5.738916\n0.002674 0.001823 9.955600\nK Mn Nb Cl\n2 1 6 18\ndirect\n0.278095 0.278095 0.278096 K\n0.721905 0.721904 0.721905 K\n0.000000 0.000000 0.000000 Mn\n0.291562 0.655819 0.410474 Nb\n0.410474 0.291562 0.655820 Nb\n0.655820 0.410474 0.291563 Nb\n0.708438 0.344180 0.589527 Nb\n0.344181 0.589526 0.708438 Nb\n0.589526 0.708438 0.344181 Nb\n0.215496 0.357437 0.929638 Cl\n0.563352 0.422906 0.850464 Cl\n0.848848 0.303745 0.021843 Cl\n0.151153 0.696255 0.978158 Cl\n0.577093 0.149536 0.436648 Cl\n0.642563 0.070362 0.784505 Cl\n0.303745 0.021842 0.848848 Cl\n0.929638 0.215495 0.357438 Cl\n0.422907 0.850464 0.563353 Cl\n0.784505 0.642563 0.070363 Cl\n0.696256 0.978158 0.151153 Cl\n0.436648 0.577093 0.149537 Cl\n0.850464 0.563352 0.422907 Cl\n0.357438 0.929638 0.215496 Cl\n0.978158 0.151152 0.696256 Cl\n0.070362 0.784504 0.642563 Cl\n0.021842 0.848847 0.303745 Cl\n0.149536 0.436648 0.577094 Cl\n",
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"created_at": "2022-09-04T14:37:32.469925Z",
"updated_at": "2022-09-04T14:37:32.469951Z",
"structure_string": "Tl4 Cu4 P4 Se12\n1.0\n7.661949 -0.013176 0.000000\n-0.045342 8.651862 0.000000\n0.000000 0.000000 9.247349\nTl Cu P Se\n4 4 4 12\ndirect\n0.457105 0.745574 0.026223 Tl\n0.542895 0.254425 0.973777 Tl\n0.957105 0.245574 0.473777 Tl\n0.042895 0.754425 0.526223 Tl\n0.819004 0.731383 0.834432 Cu\n0.319004 0.231383 0.665569 Cu\n0.680996 0.768616 0.334432 Cu\n0.180996 0.268617 0.165568 Cu\n0.497981 0.569693 0.604077 P\n0.502019 0.430306 0.395923 P\n0.997981 0.069693 0.895923 P\n0.002019 0.930306 0.104077 P\n0.262174 0.492084 0.730118 Se\n0.762174 0.992084 0.769882 Se\n0.983115 0.311622 0.971283 Se\n0.516885 0.188378 0.471283 Se\n0.258329 0.502253 0.278399 Se\n0.241673 0.997746 0.778399 Se\n0.016885 0.688378 0.028717 Se\n0.237826 0.007916 0.230118 Se\n0.737826 0.507915 0.269882 Se\n0.741672 0.497746 0.721601 Se\n0.758329 0.002253 0.221601 Se\n0.483115 0.811622 0.528717 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Tl",
"Cu",
"P",
"Se"
],
"chemical_system": "Cu-P-Se-Tl",
"density": 5.805450062632954,
"density_atomic": 0.03915155958895355,
"volume": 613.0024002101694,
"volume_molar": 15.38161141784789,
"formula_full": "Tl4 Cu4 P4 Se12",
"formula_reduced": "TlCuPSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.0853081083333331,
"spacegroup": 14
},
{
"id": "jvasp-97445",
"created_at": "2022-09-04T14:36:05.912309Z",
"updated_at": "2022-09-04T14:36:05.912329Z",
"structure_string": "Ba6 Zn10 In4 O22\n1.0\n8.257721 0.000000 4.767597\n2.752574 7.785454 4.767597\n0.000000 0.000000 9.535194\nBa Zn In O\n6 10 4 22\ndirect\n0.294113 0.294113 0.705887 Ba\n0.294113 0.705886 0.294114 Ba\n0.705887 0.294113 0.294114 Ba\n0.705887 0.705886 0.294114 Ba\n0.294113 0.705886 0.705887 Ba\n0.705887 0.294113 0.705887 Ba\n0.418502 0.081498 0.081498 Zn\n0.751112 0.082962 0.082963 Zn\n0.418502 0.081498 0.418502 Zn\n0.081498 0.418502 0.418502 Zn\n0.081498 0.418502 0.081498 Zn\n0.418502 0.418502 0.081498 Zn\n0.082962 0.082962 0.751112 Zn\n0.082962 0.751112 0.082963 Zn\n0.082962 0.082962 0.082963 Zn\n0.081498 0.081498 0.418502 Zn\n0.834878 0.834878 0.834879 In\n0.834878 0.834878 0.495364 In\n0.834879 0.495364 0.834879 In\n0.495363 0.834878 0.834879 In\n0.671330 0.333633 0.997518 O\n0.667825 0.996523 0.667826 O\n0.667825 0.667825 0.996524 O\n0.342390 0.342390 0.972830 O\n0.997518 0.997517 0.333634 O\n0.333633 0.671330 0.997518 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.997518 0.671330 0.997518 O\n0.997518 0.333633 0.997518 O\n0.342390 0.972830 0.342391 O\n0.972830 0.342390 0.342390 O\n0.997518 0.997517 0.671331 O\n0.667825 0.667825 0.667826 O\n0.671330 0.997517 0.997518 O\n0.333633 0.997517 0.997518 O\n0.333633 0.997517 0.671331 O\n0.342390 0.342390 0.342390 O\n0.997518 0.671330 0.333634 O\n0.671330 0.997517 0.333634 O\n0.997518 0.333633 0.671331 O\n0.996523 0.667825 0.667826 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"In",
"O"
],
"chemical_system": "Ba-In-O-Zn",
"density": 6.2012633154156,
"density_atomic": 0.06851341393675466,
"volume": 613.0186424335908,
"volume_molar": 8.789725126759983,
"formula_full": "Ba6 Zn10 In4 O22",
"formula_reduced": "Ba3Zn5In2O11",
"formula_anonymous": "A2B3C5D11",
"energy_above_hull": 0.9238623023809522,
"spacegroup": 216
}
]
}