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{
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"structure_string": "K3 Sb2 N2 O6 F7\n1.0\n5.211260 0.000000 -1.974173\n-0.098486 7.141436 -0.259974\n0.057708 0.010679 8.017548\nK Sb N O F\n3 2 2 6 7\ndirect\n0.782853 0.258348 0.565707 K\n0.217146 0.741653 0.434294 K\n0.500000 0.500000 0.000000 K\n0.098043 0.249375 0.196087 Sb\n0.901956 0.750626 0.803914 Sb\n0.410923 0.075311 0.821848 N\n0.589076 0.924690 0.178153 N\n0.608085 0.100444 0.216170 O\n0.381687 0.839200 0.157879 O\n0.618313 0.160801 0.842123 O\n0.223810 0.160801 0.842122 O\n0.776190 0.839200 0.157879 O\n0.391914 0.899557 0.783831 O\n0.088772 0.575474 0.696590 F\n0.392182 0.424526 0.303411 F\n0.607818 0.575474 0.696590 F\n0.781530 0.868085 0.563061 F\n0.911228 0.424526 0.303411 F\n0.218470 0.131916 0.436940 F\n-0.000000 0.500000 0.000000 F\n",
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"structure_string": "Li4 Cr3 Co3 Sn2 O16\n1.0\n5.778047 -0.029376 0.015144\n-2.890226 5.034179 0.004075\n-0.099460 -0.065086 9.589062\nLi Cr Co Sn O\n4 3 3 2 16\ndirect\n0.664067 0.332025 0.892078 Li\n0.007946 0.003911 0.993932 Li\n0.005118 0.002610 0.495394 Li\n0.331558 0.665776 0.398044 Li\n0.830148 0.172122 0.215395 Cr\n0.830150 0.657963 0.215398 Cr\n0.657406 0.828718 0.715142 Cr\n0.171339 0.339708 0.714595 Co\n0.171341 0.831645 0.714597 Co\n0.341793 0.170864 0.214720 Co\n0.664110 0.332069 0.495730 Sn\n0.330332 0.665125 0.990886 Sn\n0.684453 0.842187 0.102284 O\n0.158205 0.315875 0.103339 O\n0.327592 0.663794 0.608883 O\n0.483491 0.969685 0.834231 O\n0.483513 0.513805 0.834212 O\n0.312790 0.156399 0.605407 O\n0.512755 0.481889 0.334634 O\n0.969943 0.484943 0.336854 O\n0.842616 0.686996 0.603114 O\n0.004809 0.002417 0.806893 O\n0.003996 0.001970 0.307471 O\n0.665324 0.332630 0.105342 O\n0.031614 0.515816 0.828132 O\n0.842597 0.155654 0.603133 O\n0.512773 0.030844 0.334643 O\n0.158213 0.842244 0.103354 O\n",
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{
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"structure_string": "Yb4 Be4 Si4 Ni2 O20\n1.0\n0.000000 4.581494 -0.050595\n7.460362 0.000000 0.000000\n0.000000 -0.001307 -10.057220\nYb Be Si Ni O\n4 4 4 2 20\ndirect\n0.996866 0.394623 0.170540 Yb\n0.003133 0.894623 0.329460 Yb\n0.003133 0.605377 0.829460 Yb\n0.996865 0.105377 0.670540 Yb\n0.447237 0.911763 0.845669 Be\n0.552761 0.088237 0.154332 Be\n0.447238 0.588237 0.345669 Be\n0.552761 0.411763 0.654332 Be\n0.514829 0.780483 0.580679 Si\n0.485169 0.280483 0.919321 Si\n0.485169 0.219517 0.419321 Si\n0.514830 0.719516 0.080679 Si\n-0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.253890 0.422838 0.975016 O\n0.720240 0.196504 0.030634 O\n0.279759 0.696504 0.469366 O\n0.279758 0.803495 0.969366 O\n0.720240 0.303496 0.530634 O\n0.253891 0.077161 0.475016 O\n0.746108 0.577161 0.024984 O\n0.746108 0.922838 0.524984 O\n0.791497 0.586295 0.349862 O\n0.725065 0.604420 0.627282 O\n0.208502 0.086295 0.150139 O\n0.208501 0.413705 0.650139 O\n0.319964 0.669452 0.211622 O\n0.680034 0.169452 0.288379 O\n0.274933 0.104420 0.872719 O\n0.680034 0.330548 0.788379 O\n0.725065 0.895580 0.127282 O\n0.274934 0.395580 0.372719 O\n0.791497 0.913705 0.849862 O\n0.319964 0.830548 0.711622 O\n",
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{
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.404655 0.000000 0.000000\n-1.702328 2.948515 -0.000020\n0.000000 -0.000183 37.326241\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333361 0.666722 0.328861 Te\n0.666654 0.333305 0.424520 Te\n0.666690 0.333377 0.525093 Te\n0.333328 0.666658 0.227884 Te\n0.333297 0.666595 0.094913 Mo\n0.333339 0.666676 0.474792 Mo\n0.666679 0.333357 0.278348 W\n0.666684 0.333367 0.654818 W\n0.666533 0.333065 0.050833 Se\n0.666730 0.333461 0.139091 Se\n0.333241 0.666482 0.695194 S\n0.333464 0.666928 0.614400 S\n",
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{
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"structure_string": "K2 Na1 V1 O1 F5\n1.0\n5.080995 0.028838 2.909968\n1.700462 4.809633 2.945287\n-0.020392 0.028838 5.855254\nK Na V O F\n2 1 1 1 5\ndirect\n0.255170 0.244830 0.255170 K\n0.755171 0.744830 0.755170 K\n0.503600 0.496400 0.503600 Na\n0.018775 0.981224 0.018776 V\n0.220906 0.779094 0.220906 O\n0.226291 0.239271 0.760729 F\n0.760730 0.239271 0.226291 F\n0.226291 0.773709 0.760729 F\n0.760730 0.773709 0.226291 F\n0.772339 0.227662 0.772338 F\n",
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"structure_string": "Li4 H20 S4 N8 O16\n1.0\n9.974600 0.000000 0.000000\n0.000000 8.871640 0.000000\n0.000000 0.000000 5.096617\nLi H S N O\n4 20 4 8 16\ndirect\n0.671125 0.563760 0.752038 Li\n0.328875 0.436240 0.252038 Li\n0.828875 0.063760 0.252038 Li\n0.171125 0.936240 0.752038 Li\n0.969230 0.209254 0.590528 H\n0.030770 0.790746 0.090528 H\n0.530770 0.709254 0.090528 H\n0.469230 0.290746 0.590528 H\n0.951834 0.233340 0.920375 H\n0.048166 0.766660 0.420374 H\n0.548166 0.733340 0.420374 H\n0.451834 0.266660 0.920375 H\n0.842091 0.313209 0.704435 H\n0.157909 0.686791 0.204435 H\n0.342091 0.186791 0.704435 H\n0.010874 0.468924 0.551616 H\n0.989126 0.531076 0.051615 H\n0.489126 0.968924 0.051615 H\n0.510874 0.031076 0.551616 H\n0.378939 0.885346 0.249974 H\n0.621061 0.114654 0.749975 H\n0.121061 0.385346 0.749975 H\n0.878939 0.614654 0.249974 H\n0.657909 0.813209 0.204435 H\n0.157045 0.131837 0.252967 S\n0.842955 0.868163 0.752967 S\n0.342955 0.631837 0.752967 S\n0.657045 0.368163 0.252967 S\n0.523152 0.080204 0.735594 N\n0.476848 0.919796 0.235593 N\n0.976848 0.580204 0.235593 N\n0.023152 0.419796 0.735594 N\n0.441667 0.215887 0.737232 N\n0.558333 0.784113 0.237232 N\n0.058333 0.715887 0.237232 N\n0.941667 0.284113 0.737232 N\n0.302578 0.493437 0.609800 O\n0.697422 0.506563 0.109800 O\n0.225087 0.265646 0.143611 O\n0.774913 0.734354 0.643612 O\n0.274913 0.765646 0.643612 O\n0.725087 0.234354 0.143611 O\n0.007788 0.152871 0.229885 O\n0.189366 0.114624 0.538550 O\n0.492212 0.652871 0.729885 O\n0.507788 0.347129 0.229885 O\n0.802578 0.006563 0.609800 O\n0.810634 0.885376 0.038549 O\n0.310634 0.614624 0.038549 O\n0.689367 0.385376 0.538550 O\n0.992212 0.847129 0.729885 O\n0.197422 0.993437 0.109800 O\n",
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"structure_string": "Na4 Ga2 P2 C2 O14\n1.0\n0.000000 5.139570 0.019973\n6.491386 0.000000 0.000000\n0.000000 -0.106800 -8.908029\nNa Ga P C O\n4 2 2 2 14\ndirect\n0.771060 0.506619 0.221565 Na\n0.771060 0.993382 0.221565 Na\n0.228940 0.493381 0.778435 Na\n0.228940 0.006619 0.778435 Na\n0.217673 0.250000 0.357204 Ga\n0.782327 0.750000 0.642797 Ga\n0.280484 0.750000 0.426688 P\n0.719516 0.250000 0.573312 P\n0.287296 0.250000 0.081813 C\n0.712704 0.750000 0.918187 C\n0.530321 0.750000 0.810039 O\n0.800142 0.058011 0.663984 O\n0.800142 0.441989 0.663984 O\n0.146999 0.750000 0.582016 O\n0.416173 0.250000 0.545983 O\n0.583827 0.750000 0.454018 O\n0.052107 0.250000 0.134400 O\n0.199858 0.558011 0.336016 O\n0.199858 0.941990 0.336016 O\n0.469679 0.250000 0.189961 O\n0.947892 0.750000 0.865601 O\n0.656145 0.750000 0.054651 O\n0.853001 0.250000 0.417985 O\n0.343854 0.250000 0.945350 O\n",
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"created_at": "2022-09-04T14:37:44.825943Z",
"updated_at": "2022-09-04T14:37:44.825960Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.352630 0.000000 0.000000\n-1.676315 2.903470 -0.000010\n0.000000 -0.000131 37.821452\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333360 0.666719 0.332124 Te\n0.333359 0.666718 0.231651 Te\n0.333310 0.666618 0.093888 Mo\n0.333331 0.666661 0.469677 Mo\n0.666696 0.333390 0.281803 Mo\n0.666684 0.333367 0.657490 W\n0.333359 0.666718 0.701592 Se\n0.666642 0.333282 0.050051 Se\n0.666647 0.333293 0.137890 Se\n0.333358 0.666715 0.613212 Se\n0.666631 0.333260 0.429539 S\n0.666631 0.333261 0.509830 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.99216408711475,
"density_atomic": 0.032594181408177846,
"volume": 368.16387102113913,
"volume_molar": 18.476122116964873,
"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 3.724532225,
"spacegroup": 156
},
{
"id": "jvasp-29003",
"created_at": "2022-09-04T14:37:45.144268Z",
"updated_at": "2022-09-04T14:37:45.144288Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.346311 -0.000000 0.000000\n-1.673156 2.897486 -0.004145\n0.000004 -0.049406 34.024368\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.666175 0.332350 0.026484 Te\n0.668325 0.336650 0.138169 Te\n0.333859 0.667720 0.082261 Mo\n0.666699 0.333402 0.286815 Mo\n0.333259 0.666522 0.473152 W\n0.666152 0.332308 0.660662 W\n0.334152 0.668306 0.335802 Se\n0.333797 0.667598 0.709852 Se\n0.332530 0.665062 0.237819 Se\n0.331804 0.663613 0.611415 Se\n0.665990 0.331982 0.428346 S\n0.667244 0.334490 0.517973 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 6.013704090718572,
"density_atomic": 0.036375119937535984,
"volume": 329.89581946689435,
"volume_molar": 16.555658841376548,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.5269717333333337,
"spacegroup": 156
}
]
}