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{
"id": "jvasp-18981",
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"structure_string": "As8 O20\n1.0\n4.715278 0.000000 0.000000\n0.000000 8.532993 0.000000\n0.000000 0.000000 8.821703\nAs O\n8 20\ndirect\n0.388361 0.030537 0.216256 As\n0.888361 0.469463 0.783743 As\n0.611640 0.530537 0.283744 As\n0.111639 0.969463 0.716256 As\n0.379925 0.653463 0.598504 As\n0.879926 0.846536 0.401496 As\n0.620075 0.153463 0.901496 As\n0.120075 0.346537 0.098504 As\n0.083546 0.678169 0.466056 O\n0.654180 0.618380 0.750901 O\n0.154180 0.881619 0.249099 O\n0.691247 0.023377 0.324338 O\n0.845821 0.381620 0.250901 O\n0.191246 0.476623 0.675662 O\n0.583546 0.821831 0.533944 O\n0.345820 0.118380 0.749099 O\n0.916454 0.178169 0.033944 O\n0.215296 0.777894 0.750876 O\n0.784704 0.277894 0.749123 O\n0.284704 0.222106 0.250877 O\n0.808754 0.976622 0.824338 O\n0.715296 0.722105 0.249123 O\n0.948293 0.497223 0.976067 O\n0.448293 0.002777 0.023932 O\n0.051707 0.997223 0.523932 O\n0.551707 0.502777 0.476068 O\n0.416454 0.321831 0.966056 O\n0.308754 0.523377 0.175662 O\n",
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{
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"structure_string": "Cd1 H14 C9 O4\n1.0\n4.065714 0.112645 0.006373\n1.661212 4.600241 0.421554\n-0.196405 -0.084424 11.801700\nCd H C O\n1 14 9 4\ndirect\n0.081011 0.991636 0.166704 Cd\n0.152708 0.674753 0.628172 H\n0.584718 0.420846 0.754432 H\n0.899389 0.555706 0.802519 H\n0.625172 0.004419 0.660717 H\n0.181719 0.230868 0.672875 H\n0.014757 -0.002148 0.535911 H\n0.763248 0.533944 0.547470 H\n0.885331 0.171147 0.940510 H\n0.913491 0.594420 0.019503 H\n0.099707 0.871349 0.818425 H\n0.426147 0.005107 0.861060 H\n0.354953 0.336684 0.458788 H\n0.122187 0.682690 0.382386 H\n0.601651 0.859820 0.454870 H\n0.431675 0.398952 0.017416 C\n0.662108 0.381327 0.933594 C\n0.634358 0.553095 0.820175 C\n0.366304 0.866714 0.800479 C\n0.522993 0.692594 0.502020 C\n0.244636 0.840608 0.586259 C\n0.383823 0.533352 0.416423 C\n0.626080 0.445962 0.318484 C\n0.362233 -0.000626 0.678208 C\n0.127230 0.651850 0.023320 O\n0.598362 0.633332 0.234091 O\n0.860035 0.187132 0.326032 O\n0.480486 0.189615 0.100409 O\n",
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{
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"updated_at": "2022-09-04T14:37:01.922943Z",
"structure_string": "Li8 Mn4 F16\n1.0\n6.033606 0.000000 -0.000000\n0.000000 6.033606 0.000000\n0.000000 0.000000 8.453154\nLi Mn F\n8 4 16\ndirect\n0.000000 0.212548 0.000000 Li\n0.000000 0.787453 0.500000 Li\n0.250867 0.250867 0.625000 Li\n0.250867 0.749134 0.875000 Li\n0.212548 0.000000 0.250000 Li\n0.787453 0.000000 0.750000 Li\n0.749134 0.250867 0.375000 Li\n0.749134 0.749134 0.125000 Li\n0.777670 0.500000 0.750000 Mn\n0.500000 0.777670 0.500000 Mn\n0.500000 0.222331 0.000000 Mn\n0.222331 0.500000 0.250000 Mn\n0.759314 -0.001876 0.987007 F\n0.759314 0.001876 0.512992 F\n0.752898 0.478300 0.000844 F\n0.752898 0.521701 0.499155 F\n0.478300 0.752898 0.249156 F\n0.478300 0.247102 0.250844 F\n0.521701 0.752898 0.750844 F\n-0.001876 0.759314 0.262992 F\n0.247102 0.478300 -0.000844 F\n0.247102 0.521701 0.500844 F\n0.240687 0.001876 0.487007 F\n0.240687 -0.001876 0.012992 F\n0.001876 0.240687 0.762992 F\n-0.001876 0.240687 0.237008 F\n0.521701 0.247102 0.749155 F\n0.001876 0.759314 0.737007 F\n",
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{
"id": "jvasp-101800",
"created_at": "2022-09-04T14:37:08.371057Z",
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"structure_string": "H8 C14 S4 O2\n1.0\n3.962193 0.033696 0.626790\n0.235164 8.165744 2.367166\n0.098067 -0.078464 10.183347\nH C S O\n8 14 4 2\ndirect\n0.732287 0.079810 0.854766 H\n0.232283 0.579810 0.354766 H\n0.630251 0.310159 0.468843 H\n0.130252 0.810159 0.968843 H\n0.937631 0.144592 0.295314 H\n0.437632 0.644592 0.795314 H\n0.409882 0.193748 0.771502 H\n0.909878 0.693748 0.271501 H\n0.816275 0.334836 0.772409 C\n0.316272 0.834835 0.272408 C\n0.810063 0.343355 0.918651 C\n0.310062 0.843354 0.418652 C\n0.188060 0.676247 0.261787 C\n0.688063 0.176247 0.761787 C\n0.323632 0.623707 0.134084 C\n0.613735 0.468098 0.971465 C\n0.113736 0.968096 0.471465 C\n0.280117 0.697441 0.998439 C\n0.780118 0.197441 0.498439 C\n0.441953 0.608649 0.905981 C\n0.941951 0.108649 0.405981 C\n0.823633 0.123708 0.634084 C\n0.065982 0.945879 0.648102 S\n0.565981 0.445880 0.148101 S\n0.487374 0.982233 0.147749 S\n0.987376 0.482233 0.647749 S\n0.487269 0.736685 0.489151 O\n0.987270 0.236686 0.989152 O\n",
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{
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"structure_string": "Si12 N16\n1.0\n3.908563 -6.769829 -0.000000\n3.908563 6.769829 0.000000\n0.000000 -0.000000 5.665578\nSi N\n12 16\ndirect\n0.512141 0.430209 0.660078 Si\n0.832719 0.746557 0.953138 Si\n0.253443 0.086164 0.953138 Si\n0.746557 0.832719 0.453138 Si\n0.086164 0.253443 0.453138 Si\n0.167280 0.913836 0.453138 Si\n0.913836 0.167280 0.953138 Si\n0.081932 0.569791 0.160078 Si\n0.430209 0.512141 0.160078 Si\n0.918067 0.487858 0.660078 Si\n0.569791 0.081932 0.660078 Si\n0.487858 0.918067 0.160078 Si\n0.685096 0.681530 0.699384 N\n0.333333 0.666667 0.104635 N\n0.666667 0.333333 0.604636 N\n0.681530 0.685096 0.199384 N\n0.314903 0.996434 0.199384 N\n0.003566 0.318470 0.199384 N\n0.996434 0.314903 0.699384 N\n0.045541 0.655573 0.432903 N\n0.389968 0.344427 0.932904 N\n0.655573 0.045541 0.932904 N\n0.954458 0.610031 0.932904 N\n0.344427 0.389968 0.432903 N\n0.000000 0.000000 0.453955 N\n0.610031 0.954458 0.432903 N\n0.318470 0.003566 0.699384 N\n0.000000 0.000000 0.953955 N\n",
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{
"id": "jvasp-49662",
"created_at": "2022-09-04T14:37:02.085261Z",
"updated_at": "2022-09-04T14:37:02.085287Z",
"structure_string": "Mg4 Fe8 O16\n1.0\n0.000000 8.751041 -0.007773\n2.787117 0.000000 0.000000\n0.000000 -0.008552 -10.038685\nMg Fe O\n4 8 16\ndirect\n0.242759 0.000000 0.341954 Mg\n0.757235 0.500001 0.658051 Mg\n0.742762 0.000000 0.158040 Mg\n0.257231 0.500001 0.841958 Mg\n0.408697 0.500001 0.099645 Fe\n0.591303 0.000000 0.900349 Fe\n0.091299 0.000000 0.599657 Fe\n0.908701 0.500001 0.400350 Fe\n0.553987 0.000000 0.380441 Fe\n0.946010 0.500001 0.880456 Fe\n0.053989 0.000000 0.119550 Fe\n0.446013 0.500001 0.619552 Fe\n0.456140 0.000000 0.215399 O\n0.907233 0.500001 0.070221 O\n0.092765 0.000000 0.929786 O\n0.043843 0.500001 0.715407 O\n0.956162 0.000000 0.284602 O\n0.543872 0.500001 0.784590 O\n0.119129 0.500001 0.462058 O\n0.699337 0.500001 0.324598 O\n0.619130 0.500001 0.037942 O\n0.380868 0.000000 0.962049 O\n0.199328 0.500001 0.175386 O\n0.800675 0.000000 0.824619 O\n0.592763 0.000000 0.570202 O\n0.300667 0.000000 0.675399 O\n0.880870 0.000000 0.537952 O\n0.407236 0.500001 0.429789 O\n",
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{
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"structure_string": "Li8 Mn4 F16\n1.0\n4.970805 0.000000 0.000000\n0.000000 5.702279 0.000000\n0.000000 0.000000 10.340912\nLi Mn F\n8 4 16\ndirect\n0.488769 0.500000 0.772705 Li\n0.000000 0.750000 0.750000 Li\n0.000000 0.250000 0.750000 Li\n0.511232 0.000000 0.727295 Li\n0.511232 0.000000 0.272705 Li\n0.000000 0.750000 0.250000 Li\n0.000000 0.250000 0.250000 Li\n0.488769 0.500000 0.227295 Li\n0.534268 0.500000 0.500000 Mn\n0.135544 0.000000 0.500000 Mn\n0.864457 0.500000 0.000000 Mn\n0.465733 0.000000 0.000000 Mn\n0.151634 0.500000 0.143876 F\n0.196395 0.000000 0.150637 F\n0.803606 0.500000 0.349363 F\n0.848367 0.000000 0.356124 F\n0.331896 0.249471 0.370099 F\n0.331896 0.750529 0.370099 F\n0.331896 0.249471 0.629900 F\n0.668105 0.749471 0.870099 F\n0.848367 0.000000 0.643876 F\n0.803606 0.500000 0.650637 F\n0.196395 0.000000 0.849363 F\n0.151634 0.500000 0.856124 F\n0.668105 0.749471 0.129900 F\n0.668105 0.250529 0.870099 F\n0.331896 0.750529 0.629900 F\n0.668105 0.250529 0.129900 F\n",
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{
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"structure_string": "Li4 Fe4 As4 O16\n1.0\n4.915716 0.000000 0.000000\n-0.000000 6.058331 0.000000\n0.000000 0.000000 10.562130\nLi Fe 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\n0.013686 0.750000 0.276473 Fe\n0.513686 0.250000 0.223527 Fe\n0.986315 0.250000 0.723527 Fe\n0.486315 0.750000 0.776473 Fe\n0.938460 0.750000 0.592553 As\n0.438460 0.250000 0.907447 As\n0.061541 0.250000 0.407447 As\n0.561541 0.750000 0.092553 As\n0.780389 0.971680 0.669281 O\n0.280389 0.028320 0.830719 O\n0.780389 0.528320 0.669281 O\n0.280389 0.471680 0.830719 O\n0.219612 0.028320 0.330719 O\n0.719612 0.971680 0.169281 O\n0.710302 0.750000 0.943340 O\n0.712425 0.250000 0.406685 O\n0.289699 0.250000 0.056660 O\n0.789699 0.750000 0.443340 O\n0.287574 0.750000 0.593315 O\n0.787576 0.250000 0.906685 O\n0.719612 0.528320 0.169281 O\n0.212426 0.750000 0.093315 O\n0.210301 0.250000 0.556660 O\n0.219612 0.471680 0.330719 O\n",
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{
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"structure_string": "Sr8 Hf4 O16\n1.0\n5.826187 0.000000 0.000000\n0.000000 5.827043 0.000000\n0.000000 0.000000 12.640673\nSr Hf O\n8 4 16\ndirect\n0.987300 0.987276 0.648265 Sr\n0.512701 0.987276 0.148265 Sr\n0.987300 0.512723 0.148265 Sr\n0.512701 0.512723 0.648265 Sr\n0.487299 0.487277 0.351735 Sr\n0.012701 0.487277 0.851735 Sr\n0.487299 0.012723 0.851735 Sr\n0.012701 0.012723 0.351735 Sr\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.025583 O\n0.750000 0.250000 0.000087 O\n0.250000 0.250000 0.525583 O\n0.750000 0.250000 0.500086 O\n0.042603 0.457148 0.336530 O\n0.457397 0.457148 0.836530 O\n0.957397 0.542851 0.663470 O\n0.957397 0.957148 0.163470 O\n0.250000 0.750000 0.499913 O\n0.250000 0.750000 0.999913 O\n0.750000 0.750000 0.474417 O\n0.750000 0.750000 0.974416 O\n0.042603 0.042852 0.836530 O\n0.542603 0.957148 0.663470 O\n0.542603 0.542851 0.163470 O\n0.457397 0.042852 0.336530 O\n",
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{
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"structure_string": "Rb12 B4 S12\n1.0\n0.000000 10.113782 -0.034226\n6.372116 0.000000 0.000000\n0.000000 -3.068053 -12.696385\nRb B S\n12 4 12\ndirect\n0.400100 0.061030 0.299490 Rb\n0.599900 0.561030 0.200510 Rb\n0.599900 0.938971 0.700510 Rb\n0.400100 0.438971 0.799490 Rb\n0.035145 0.221779 0.358920 Rb\n0.964855 0.721779 0.141080 Rb\n0.964855 0.778222 0.641080 Rb\n0.035146 0.278221 0.858919 Rb\n0.260020 0.848744 0.992203 Rb\n0.739980 0.348744 0.507797 Rb\n0.739980 0.151257 0.007797 Rb\n0.260020 0.651257 0.492203 Rb\n0.233537 0.120471 0.627267 B\n0.766463 0.620472 0.872732 B\n0.766463 0.879529 0.372733 B\n0.233537 0.379529 0.127268 B\n0.341236 0.344035 0.033213 S\n0.658764 0.844035 0.466787 S\n0.658764 0.655965 0.966787 S\n0.341236 0.155965 0.533213 S\n0.082688 0.214439 0.118368 S\n0.917312 0.714439 0.381632 S\n0.917312 0.785562 0.881632 S\n0.082688 0.285562 0.618368 S\n0.282824 0.573632 0.234166 S\n0.717176 0.073632 0.265834 S\n0.717177 0.426369 0.765834 S\n0.282824 0.926369 0.734166 S\n",
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{
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"created_at": "2022-09-04T14:36:56.966384Z",
"updated_at": "2022-09-04T14:36:56.966408Z",
"structure_string": "Li4 Fe6 Te2 O16\n1.0\n2.885307 -4.997498 -0.000000\n2.885307 4.997498 0.000000\n-0.000000 -0.000000 9.828718\nLi Fe Te O\n4 6 2 16\ndirect\n0.666668 0.333333 0.087852 Li\n0.000000 0.000000 0.013601 Li\n0.000000 0.000000 0.510669 Li\n0.333333 0.666668 0.605369 Li\n0.645696 0.822849 0.282549 Fe\n0.177152 0.354305 0.282549 Fe\n0.177152 0.822849 0.282549 Fe\n0.345574 0.172787 0.785162 Fe\n0.827213 0.172787 0.785162 Fe\n0.827214 0.654427 0.785162 Fe\n0.666668 0.333333 0.509227 Te\n0.333333 0.666668 0.003145 Te\n0.153990 0.307981 0.896446 O\n0.692020 0.846011 0.896446 O\n0.333333 0.666668 0.395979 O\n0.027912 0.513956 0.147018 O\n0.486044 0.513956 0.147018 O\n0.836097 0.672195 0.404257 O\n0.513464 0.486537 0.675637 O\n0.513464 0.026927 0.675637 O\n0.327806 0.163904 0.404257 O\n0.000000 0.000000 0.203361 O\n0.000000 0.000000 0.698610 O\n0.666668 0.333333 0.891073 O\n0.486045 0.972089 0.147018 O\n0.836097 0.163904 0.404257 O\n0.973073 0.486537 0.675637 O\n0.153990 0.846011 0.896446 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-Li-O-Te",
"density": 5.120367420848685,
"density_atomic": 0.09878397606907788,
"volume": 283.4467806845525,
"volume_molar": 6.0962728973258,
"formula_full": "Li4 Fe6 Te2 O16",
"formula_reduced": "Li2Fe3TeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.706543019047619,
"spacegroup": 156
},
{
"id": "jvasp-52914",
"created_at": "2022-09-04T14:37:01.547788Z",
"updated_at": "2022-09-04T14:37:01.547819Z",
"structure_string": "Rb8 Zn4 H16\n1.0\n6.002009 0.000000 0.000000\n0.000000 8.078171 0.000000\n0.000000 0.000000 10.562090\nRb Zn H\n8 4 16\ndirect\n0.750000 0.339038 0.094164 Rb\n0.750000 0.839038 0.405836 Rb\n0.250000 0.660962 0.905836 Rb\n0.250000 0.160962 0.594164 Rb\n0.750000 0.016430 0.813692 Rb\n0.750000 0.516430 0.686308 Rb\n0.250000 0.983570 0.186308 Rb\n0.250000 0.483570 0.313692 Rb\n0.250000 0.240702 0.917336 Zn\n0.250000 0.740702 0.582664 Zn\n0.750000 0.759298 0.082664 Zn\n0.750000 0.259298 0.417336 Zn\n0.750000 0.192951 0.568000 H\n0.750000 0.692951 0.932000 H\n0.250000 0.034591 0.907452 H\n0.250000 0.534591 0.592548 H\n0.750000 0.965409 0.092548 H\n0.750000 0.465409 0.407452 H\n0.977106 0.683318 0.153152 H\n0.522894 0.683318 0.153152 H\n0.477106 0.316682 0.846848 H\n0.022894 0.816682 0.653152 H\n0.022894 0.316682 0.846848 H\n0.477106 0.816682 0.653152 H\n0.250000 0.307049 0.068000 H\n0.977106 0.183318 0.346848 H\n0.522894 0.183318 0.346848 H\n0.250000 0.807049 0.432000 H\n",
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"elements": [
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],
"chemical_system": "H-Rb-Zn",
"density": 3.117750050463676,
"density_atomic": 0.05467622009674515,
"volume": 512.105627463937,
"volume_molar": 11.014186330628394,
"formula_full": "Rb8 Zn4 H16",
"formula_reduced": "Rb2ZnH4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0700014857142857,
"spacegroup": 62
}
]
}