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{
"id": "jvasp-60637",
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"structure_string": "V8 O20\n1.0\n3.587366 0.000000 0.000000\n0.000000 10.042316 0.000000\n0.000000 0.000000 10.007847\nV O\n8 20\ndirect\n0.250000 0.873915 0.016922 V\n0.750001 0.626086 0.516922 V\n0.250000 0.373915 0.483078 V\n0.750001 0.126085 0.983079 V\n0.750001 0.930113 0.606192 V\n0.250000 0.569887 0.106192 V\n0.750001 0.430113 0.893808 V\n0.250000 0.069887 0.393808 V\n0.250000 0.436971 0.955856 O\n0.750001 0.429082 0.463812 O\n0.250000 0.287751 0.618266 O\n0.250000 0.070919 0.963813 O\n0.250000 0.243643 0.357529 O\n0.750001 0.212250 0.118266 O\n0.250000 0.494892 0.248367 O\n0.750001 0.256357 0.857529 O\n0.750001 0.505109 0.751633 O\n0.250000 0.743643 0.142471 O\n0.250000 0.570919 0.536188 O\n0.750001 0.712250 0.381734 O\n0.750001 0.063029 0.455856 O\n0.750001 0.756358 0.642471 O\n0.250000 0.787751 0.881734 O\n0.750001 0.929082 0.036188 O\n0.250000 0.936971 0.544145 O\n0.250000 -0.005108 0.251633 O\n0.750001 0.563029 0.044145 O\n0.750001 0.005108 0.748367 O\n",
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{
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"structure_string": "Mg4 Sb8 O16\n1.0\n8.508015 0.000000 -0.000000\n-0.000000 8.508015 0.000000\n-0.000000 0.000000 6.031938\nMg Sb O\n4 8 16\ndirect\n0.500000 0.000000 0.250000 Mg\n0.000000 0.500000 0.750000 Mg\n0.500000 0.000000 0.750000 Mg\n0.000000 0.500000 0.250000 Mg\n0.172913 0.164137 0.500000 Sb\n0.827086 0.835863 0.500000 Sb\n0.835863 0.172913 0.000000 Sb\n0.664137 0.672913 0.000000 Sb\n0.672913 0.335863 0.500000 Sb\n0.327086 0.664137 0.500000 Sb\n0.335863 0.327086 0.000000 Sb\n0.164137 0.827086 0.000000 Sb\n0.676109 0.176110 0.250000 O\n0.823890 0.676109 0.250000 O\n0.323890 0.823890 0.750000 O\n0.323890 0.823890 0.250000 O\n0.823890 0.676109 0.750000 O\n0.176110 0.323890 0.750000 O\n0.401524 0.135798 0.500000 O\n0.098476 0.635798 0.500000 O\n0.635798 0.901523 0.000000 O\n0.864201 0.401524 0.000000 O\n0.135798 0.598476 0.000000 O\n0.901523 0.364202 0.500000 O\n0.176110 0.323890 0.250000 O\n0.364202 0.098476 0.000000 O\n0.598476 0.864201 0.500000 O\n0.676109 0.176110 0.750000 O\n",
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{
"id": "jvasp-97400",
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"updated_at": "2022-09-04T14:36:16.131506Z",
"structure_string": "K12 Na6 Al2 Sb8\n1.0\n10.155147 0.000000 0.000000\n-5.077573 8.794615 -0.000000\n0.000000 -0.000000 10.475884\nK Na Al Sb\n12 6 2 8\ndirect\n0.207489 0.414977 0.540945 K\n0.792512 0.207489 0.040946 K\n0.414978 0.207489 0.040946 K\n0.585023 0.792511 0.540945 K\n0.207489 0.792511 0.540945 K\n0.792512 0.585022 0.459054 K\n0.792512 0.207489 0.459054 K\n0.792512 0.585022 0.040946 K\n0.414978 0.207489 0.459054 K\n0.585023 0.792511 0.959054 K\n0.207489 0.414977 0.959054 K\n0.207489 0.792511 0.959054 K\n0.768761 0.884380 0.250000 Na\n0.231239 0.115619 0.750000 Na\n0.884381 0.115619 0.750000 Na\n0.115620 0.231239 0.250000 Na\n0.884381 0.768761 0.750000 Na\n0.115620 0.884380 0.250000 Na\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.483053 0.966105 0.250000 Sb\n0.033895 0.516947 0.250000 Sb\n0.516948 0.483052 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.966105 0.483052 0.750000 Sb\n0.483053 0.516947 0.250000 Sb\n0.516948 0.033895 0.750000 Sb\n",
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{
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"structure_string": "Ga4 H12 O12\n1.0\n-3.749823 3.782483 3.749823\n3.782483 -3.749823 3.749823\n3.717163 3.717163 -3.717163\nGa H O\n4 12 12\ndirect\n0.500000 -0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.958478 0.698487 0.657977 H\n0.180818 0.545889 0.728335 H\n0.041522 0.301512 0.342022 H\n0.545889 0.365071 0.817553 H\n0.698487 0.740009 0.040511 H\n0.819181 0.454110 0.271664 H\n0.454110 0.634928 0.182447 H\n0.365071 0.819181 0.547517 H\n0.740009 0.041522 0.699499 H\n0.259990 0.958478 0.300501 H\n0.634928 0.180818 0.452482 H\n0.301512 0.259990 0.959489 H\n0.826189 0.322444 0.142667 O\n0.176245 0.310882 0.485280 O\n0.677556 0.503746 0.820222 O\n0.689119 0.865364 0.174399 O\n0.310882 0.134635 0.825600 O\n0.865364 0.176245 0.690964 O\n0.503746 0.826189 0.683523 O\n0.134635 0.823754 0.309035 O\n0.496254 0.173810 0.316477 O\n0.173810 0.677556 0.857333 O\n0.322444 0.496254 0.179777 O\n0.823754 0.689119 0.514719 O\n",
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{
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"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.465383 0.041546 -1.201994\n-0.784684 6.181577 -1.226413\n-0.032327 0.025497 8.628556\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.941045 0.296699 0.677645 Si\n0.058955 0.703302 0.322357 Si\n0.183473 0.848419 0.480203 H\n0.777419 0.434051 0.986088 H\n0.538102 0.091743 0.254275 H\n0.715013 0.842650 0.657943 H\n0.284987 0.157352 0.342058 H\n0.792495 0.192534 0.068110 H\n0.222581 0.565950 0.013913 H\n0.152344 0.494332 0.275189 H\n0.207505 0.807468 0.931891 H\n0.265226 0.164310 0.131485 H\n0.506674 0.246989 0.947467 H\n0.816527 0.151582 0.519799 H\n0.734774 0.835691 0.868516 H\n0.847656 0.505670 0.724813 H\n0.461898 0.908259 0.745727 H\n0.493326 0.753012 0.052534 H\n0.291812 0.737810 0.035735 C\n0.708188 0.262192 0.964267 C\n0.335715 0.081396 0.230456 C\n0.664285 0.918605 0.769545 C\n0.239560 0.852982 0.185695 N\n0.760440 0.147019 0.814306 N\n0.288797 0.404912 0.636207 Cl\n0.711203 0.595090 0.363794 Cl\n0.036295 0.168885 0.832508 O\n0.963705 0.831116 0.167494 O\n",
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"structure_string": "K4 P4 Pb4 S16\n1.0\n6.613306 0.000000 0.000000\n0.000000 6.643420 0.000000\n0.000000 0.000000 16.562063\nK P Pb S\n4 4 4 16\ndirect\n0.976434 0.250000 0.788767 K\n0.523567 0.250000 0.288767 K\n0.023567 0.750000 0.211233 K\n0.476434 0.750000 0.711232 K\n0.721967 0.750000 0.402617 P\n0.778034 0.750000 0.902617 P\n0.221967 0.250000 0.097383 P\n0.278033 0.250000 0.597383 P\n0.718410 0.250000 0.023527 Pb\n0.281591 0.750000 0.976473 Pb\n0.781591 0.250000 0.523527 Pb\n0.218410 0.750000 0.476473 Pb\n0.398798 0.002528 0.121800 S\n0.527660 0.250000 0.670697 S\n0.972341 0.250000 0.170697 S\n0.852145 0.750000 0.024336 S\n0.601203 0.502528 0.878200 S\n0.647856 0.750000 0.524336 S\n0.898798 0.502528 0.378200 S\n0.472340 0.750000 0.329303 S\n0.601203 0.997472 0.878200 S\n0.398798 0.497472 0.121800 S\n0.101202 0.497472 0.621800 S\n0.352145 0.250000 0.475664 S\n0.898798 0.997472 0.378200 S\n0.147855 0.250000 0.975664 S\n0.101202 0.002528 0.621800 S\n0.027660 0.750000 0.829302 S\n",
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{
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"structure_string": "Sr4 Y8 S16\n1.0\n3.984472 0.000000 0.000000\n0.000000 11.983402 0.000000\n0.000000 0.000000 14.328306\nSr Y S\n4 8 16\ndirect\n0.750000 0.742436 0.837883 Sr\n0.250000 0.257563 0.162117 Sr\n0.750000 0.242436 0.662117 Sr\n0.250000 0.757563 0.337883 Sr\n0.750000 0.580822 0.100655 Y\n0.750000 0.080822 0.399345 Y\n0.250000 0.919178 0.600655 Y\n0.750000 0.068406 0.890145 Y\n0.250000 0.931594 0.109855 Y\n0.750000 0.568406 0.609855 Y\n0.250000 0.431594 0.390145 Y\n0.250000 0.419178 0.899346 Y\n0.250000 0.522257 0.216053 S\n0.750000 0.477743 0.783948 S\n0.250000 0.631116 0.973030 S\n0.250000 0.913672 0.921143 S\n0.750000 0.086328 0.078857 S\n0.250000 0.413672 0.578858 S\n0.750000 0.586328 0.421143 S\n0.250000 0.207705 0.825030 S\n0.750000 0.792295 0.174970 S\n0.250000 0.707705 0.674970 S\n0.750000 0.292295 0.325030 S\n0.750000 0.868884 0.473030 S\n0.250000 0.131116 0.526971 S\n0.750000 0.368884 0.026971 S\n0.750000 0.977743 0.716053 S\n0.250000 0.022257 0.283947 S\n",
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"structure_string": "Ca4 Sc8 O16\n1.0\n3.151166 0.000000 0.000000\n-0.000000 9.475965 0.000000\n0.000000 0.000000 11.144598\nCa Sc O\n4 8 16\ndirect\n0.750001 0.755481 0.652874 Ca\n0.250000 0.244519 0.347126 Ca\n0.750001 0.255481 0.847126 Ca\n0.250000 0.744519 0.152874 Ca\n0.250000 0.070674 0.112205 Sc\n0.750001 0.929327 0.887795 Sc\n0.750001 0.429327 0.612205 Sc\n0.250000 0.570674 0.387795 Sc\n0.250000 0.580193 0.893022 Sc\n0.750001 0.919807 0.393022 Sc\n0.250000 0.080193 0.606979 Sc\n0.750001 0.419807 0.106979 Sc\n0.250000 0.375958 0.975947 O\n0.250000 0.792100 0.827697 O\n0.750001 0.207901 0.172303 O\n0.750001 0.124042 0.475947 O\n0.250000 0.875958 0.524053 O\n0.750001 0.624043 0.024053 O\n0.750001 0.521817 0.783906 O\n0.750001 0.919833 0.075828 O\n0.750001 0.021816 0.716095 O\n0.250000 0.978184 0.283906 O\n0.750001 0.419833 0.424172 O\n0.250000 0.580168 0.575828 O\n0.750001 0.707901 0.327697 O\n0.250000 0.080168 0.924172 O\n0.250000 0.478184 0.216095 O\n0.250000 0.292100 0.672303 O\n",
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"structure_string": "Li4 V6 Fe2 O16\n1.0\n5.703666 -0.000023 -0.000495\n-2.851854 4.939555 0.000991\n0.000799 -0.001383 9.422460\nLi V Fe O\n4 6 2 16\ndirect\n0.333335 0.666684 0.889786 Li\n0.000157 0.000067 0.994750 Li\n0.999845 0.999912 0.494751 Li\n0.666667 0.333350 0.389786 Li\n0.824296 0.648685 0.712074 V\n0.351229 0.175631 0.712037 V\n0.824295 0.175638 0.712071 V\n0.175707 0.351345 0.212070 V\n0.175707 0.824390 0.212074 V\n0.648773 0.824403 0.212037 V\n0.333313 0.666667 0.487342 Fe\n0.666690 0.333354 0.987342 Fe\n0.337706 0.168862 0.104782 O\n0.831233 0.662403 0.104759 O\n0.666637 0.333335 0.588850 O\n0.520185 0.040468 0.844889 O\n0.520186 0.479745 0.844892 O\n0.662296 0.831157 0.604782 O\n0.479817 0.520285 0.344889 O\n0.040459 0.520244 0.344886 O\n0.168766 0.337611 0.604752 O\n0.999943 -0.000013 0.808054 O\n0.000059 0.000045 0.308054 O\n0.333365 0.666699 0.088850 O\n0.959543 0.479786 0.844886 O\n0.168770 0.831172 0.604759 O\n0.479817 0.959561 0.344892 O\n0.831236 0.168846 0.104752 O\n",
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"structure_string": "Li4 Ti3 V3 Te2 O16\n1.0\n5.898339 -0.001237 0.002342\n-2.948152 5.164796 0.016094\n-0.004259 0.020967 10.218654\nLi Ti V Te O\n4 3 3 2 16\ndirect\n0.334506 0.669027 0.098114 Li\n0.999443 0.998885 0.011720 Li\n-0.000401 -0.000767 0.507093 Li\n0.663396 0.326827 0.602181 Li\n0.162821 0.816685 0.779360 Ti\n0.653851 0.816691 0.779361 Ti\n0.824896 0.649817 0.273698 Ti\n0.352902 0.173150 0.283272 V\n0.820218 0.173150 0.283275 V\n0.174564 0.349141 0.787949 V\n0.330104 0.660239 0.492207 Te\n0.660263 0.320529 -0.000629 Te\n0.846971 0.693959 0.896959 O\n0.316970 0.154830 0.901457 O\n0.672078 0.344184 0.396058 O\n0.981852 0.497806 0.170346 O\n0.515931 0.497794 0.170335 O\n0.158476 0.316980 0.396387 O\n0.498142 0.512550 0.675251 O\n0.486210 0.972435 0.675136 O\n0.675663 0.839006 0.397770 O\n0.000452 0.000941 0.193813 O\n0.000706 0.001423 0.689833 O\n0.339304 0.678625 0.895261 O\n0.514846 0.029724 0.161453 O\n0.163308 0.839013 0.397774 O\n0.014381 0.512544 0.675254 O\n0.837854 0.154826 0.901458 O\n",
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"energy_above_hull": 3.019256754761905,
"spacegroup": 8
},
{
"id": "jvasp-97515",
"created_at": "2022-09-04T14:36:12.475798Z",
"updated_at": "2022-09-04T14:36:12.475833Z",
"structure_string": "Tm4 Cu12 Te12\n1.0\n6.907713 0.000000 0.000000\n0.000000 7.587106 0.000000\n0.000000 0.000000 12.792779\nTm Cu Te\n4 12 12\ndirect\n0.243295 0.750007 0.161622 Tm\n0.743294 0.249993 0.338378 Tm\n0.743294 0.249993 0.661622 Tm\n0.243295 0.750007 0.838378 Tm\n0.622202 0.618630 0.674686 Cu\n0.864499 0.881405 0.674678 Cu\n0.122203 0.381371 0.174686 Cu\n0.864499 0.881405 0.325323 Cu\n0.622202 0.618630 0.325314 Cu\n0.364499 0.118596 0.825323 Cu\n0.868945 0.876300 0.000000 Cu\n0.117925 0.376441 0.500000 Cu\n0.122203 0.381371 0.825314 Cu\n0.617925 0.623560 0.000000 Cu\n0.364499 0.118596 0.174677 Cu\n0.368945 0.123701 0.500000 Cu\n0.011869 0.566411 0.662452 Te\n0.487770 0.950298 0.000000 Te\n0.474749 0.933571 0.337570 Te\n-0.001069 0.549571 0.000000 Te\n0.498931 0.450430 0.500000 Te\n0.974748 0.066430 0.837571 Te\n0.987770 0.049703 0.500000 Te\n0.011869 0.566411 0.337549 Te\n0.974748 0.066430 0.162430 Te\n0.511868 0.433589 0.837549 Te\n0.511868 0.433589 0.162452 Te\n0.474749 0.933571 0.662430 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Cu",
"Te"
],
"chemical_system": "Cu-Te-Tm",
"density": 7.354539089306971,
"density_atomic": 0.04176213539192711,
"volume": 670.463800215843,
"volume_molar": 14.420097783515446,
"formula_full": "Tm4 Cu12 Te12",
"formula_reduced": "Tm(CuTe)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.3830641285714286,
"spacegroup": 58
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{
"id": "jvasp-50608",
"created_at": "2022-09-04T14:36:31.828344Z",
"updated_at": "2022-09-04T14:36:31.828364Z",
"structure_string": "Mg8 Ti4 O16\n1.0\n6.016677 0.000000 0.000000\n0.000000 6.016677 -0.000000\n-0.000000 0.000000 8.450875\nMg Ti O\n8 4 16\ndirect\n0.000000 0.248621 0.000000 Mg\n0.000000 0.751379 0.500000 Mg\n0.248621 0.000000 0.750000 Mg\n0.252005 0.252005 0.375000 Mg\n0.252005 0.747995 0.125000 Mg\n0.747995 0.252005 0.625000 Mg\n0.747995 0.747995 0.875000 Mg\n0.751379 0.000000 0.250000 Mg\n0.763348 0.500000 0.250000 Ti\n0.500000 0.763348 0.500000 Ti\n0.500000 0.236652 0.000000 Ti\n0.236652 0.500000 0.750000 Ti\n0.739632 0.516686 0.483751 O\n0.739632 0.483315 0.016249 O\n0.737886 0.026124 0.002444 O\n0.737886 0.973876 0.497556 O\n0.516686 0.739632 0.266249 O\n0.516686 0.260368 0.233751 O\n0.483315 0.739632 0.733751 O\n0.026124 0.737886 0.747556 O\n0.262114 0.973876 0.502444 O\n0.262114 0.026124 0.997557 O\n0.260368 0.516686 0.516249 O\n0.260368 0.483315 0.983751 O\n0.973876 0.262114 0.247556 O\n0.026124 0.262114 0.752444 O\n0.483315 0.260368 0.766250 O\n0.973876 0.737886 0.252444 O\n",
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.4841778692430725,
"density_atomic": 0.09152567881830996,
"volume": 305.92507328553705,
"volume_molar": 6.579728047638642,
"formula_full": "Mg8 Ti4 O16",
"formula_reduced": "Mg2TiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4680986333333328,
"spacegroup": 91
}
]
}