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{
"id": "jvasp-47645",
"created_at": "2022-09-04T14:36:54.728021Z",
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"structure_string": "Li6 Cu4 F16\n1.0\n0.000000 5.861532 0.058359\n5.193939 0.000000 0.000000\n0.000000 -0.863379 -9.459252\nLi Cu F\n6 4 16\ndirect\n0.151578 0.529473 0.739663 Li\n0.151578 0.970528 0.239663 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n0.848422 0.029472 0.760337 Li\n0.848422 0.470528 0.260337 Li\n0.639169 0.980665 0.370614 Cu\n0.639169 0.519335 0.870614 Cu\n0.360831 0.019335 0.629385 Cu\n0.360831 0.480665 0.129386 Cu\n0.534755 0.698904 0.682211 F\n0.774586 0.658002 0.424502 F\n0.774586 0.841998 0.924502 F\n0.652931 0.351066 0.070515 F\n0.652931 0.148934 0.570515 F\n0.534755 0.801096 0.182211 F\n0.465245 0.301096 0.317788 F\n0.225413 0.341998 0.575498 F\n0.347069 0.851066 0.429485 F\n0.347069 0.648934 0.929485 F\n0.225413 0.158002 0.075498 F\n0.908663 0.370860 0.812172 F\n0.091337 0.629140 0.187828 F\n0.091337 0.870861 0.687828 F\n0.465245 0.198904 0.817788 F\n0.908663 0.129140 0.312172 F\n",
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{
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{
"id": "jvasp-49856",
"created_at": "2022-09-04T14:36:54.243676Z",
"updated_at": "2022-09-04T14:36:54.243712Z",
"structure_string": "K4 Be4 O6\n1.0\n0.000000 4.968961 -0.002447\n7.950325 0.000000 0.000000\n0.000000 -2.727981 -5.656789\nK Be O\n4 4 6\ndirect\n0.216673 0.351025 0.929705 K\n0.216673 0.148976 0.429705 K\n0.783328 0.851025 0.570295 K\n0.783327 0.648976 0.070295 K\n0.304316 0.513117 0.505780 Be\n0.695684 0.013117 0.994221 Be\n0.304316 0.986883 0.005780 Be\n0.695684 0.486883 0.494221 Be\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.392487 0.939896 0.799384 O\n0.607513 0.439896 0.700617 O\n0.392487 0.560105 0.299383 O\n0.607513 0.060104 0.200617 O\n",
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{
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"created_at": "2022-09-04T14:36:54.320021Z",
"updated_at": "2022-09-04T14:36:54.320051Z",
"structure_string": "V4 O4 F12\n1.0\n5.097471 0.000000 0.000000\n0.000000 5.561805 -0.108202\n0.000000 0.035944 9.395217\nV O F\n4 4 12\ndirect\n0.913550 0.673918 0.376097 V\n0.586449 0.673917 0.876097 V\n0.413550 0.326081 0.123904 V\n0.086450 0.326081 0.623904 V\n0.337361 0.198369 0.557977 O\n0.837361 0.801629 0.942024 O\n0.162639 0.198369 0.057977 O\n0.662638 0.801630 0.442024 O\n0.790948 0.547192 0.211956 F\n0.603720 0.088297 0.185907 F\n0.365572 0.653599 0.044531 F\n0.634428 0.346400 0.955469 F\n0.709052 0.547191 0.711956 F\n0.896280 0.088297 0.685908 F\n0.209052 0.452807 0.788045 F\n0.290948 0.452807 0.288044 F\n0.865572 0.346400 0.455469 F\n0.103720 0.911701 0.314093 F\n0.134428 0.653598 0.544531 F\n0.396280 0.911701 0.814093 F\n",
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{
"id": "jvasp-12944",
"created_at": "2022-09-04T14:36:54.546326Z",
"updated_at": "2022-09-04T14:36:54.546348Z",
"structure_string": "Na4 Cr2 Cl8\n1.0\n0.000000 3.937479 -0.056461\n11.466731 0.000000 0.000000\n0.000000 -0.350814 -6.907731\nNa Cr Cl\n4 2 8\ndirect\n0.517553 0.818968 0.404566 Na\n0.482447 0.318968 0.095433 Na\n0.482448 0.181032 0.595433 Na\n0.517554 0.681032 0.904566 Na\n0.000000 0.000000 0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.012801 0.803593 0.114059 Cl\n0.987199 0.303593 0.385941 Cl\n0.987200 0.196407 0.885941 Cl\n0.012802 0.696407 0.614059 Cl\n0.433208 0.047699 0.243066 Cl\n0.566793 0.547699 0.256933 Cl\n0.566793 0.952301 0.756933 Cl\n0.433208 0.452301 0.743066 Cl\n",
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{
"id": "jvasp-48139",
"created_at": "2022-09-04T14:36:56.067166Z",
"updated_at": "2022-09-04T14:36:56.067188Z",
"structure_string": "Li4 Ni4 C4 O16\n1.0\n0.000000 3.057665 0.009619\n9.164823 0.000000 0.000000\n0.000000 -2.647047 -9.044237\nLi Ni C O\n4 4 4 16\ndirect\n0.408082 0.602113 0.184367 Li\n0.591919 0.102113 0.315633 Li\n0.408082 0.897887 0.684368 Li\n0.591918 0.397887 0.815633 Li\n0.782887 0.881129 0.059559 Ni\n0.217114 0.381130 0.440441 Ni\n0.782887 0.618870 0.559560 Ni\n0.217114 0.118870 0.940441 Ni\n0.065847 0.661128 0.866302 C\n0.934154 0.161128 0.633699 C\n0.065847 0.838872 0.366302 C\n0.934154 0.338872 0.133698 C\n0.147396 0.527351 0.869352 O\n0.096606 0.233208 0.757775 O\n0.903395 0.733208 0.742225 O\n0.852605 0.027351 0.630648 O\n0.372617 0.493231 0.610671 O\n0.844289 0.234786 0.507369 O\n0.155712 0.765213 0.492631 O\n0.372617 0.006769 0.110670 O\n0.147396 0.972649 0.369352 O\n0.096606 0.266792 0.257775 O\n0.903395 0.766792 0.242225 O\n0.852605 0.472649 0.130648 O\n0.627384 0.993230 0.889330 O\n0.844289 0.265213 0.007369 O\n0.627384 0.506769 0.389330 O\n0.155712 0.734786 0.992631 O\n",
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{
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"created_at": "2022-09-04T14:36:56.138314Z",
"updated_at": "2022-09-04T14:36:56.138325Z",
"structure_string": "Sn6 F16\n1.0\n0.000000 5.162632 -0.038388\n5.358932 0.000000 0.000000\n0.000000 -4.977041 -12.461123\nSn F\n6 16\ndirect\n0.350924 0.450586 0.833806 Sn\n0.649075 0.950586 0.666194 Sn\n0.649075 0.549414 0.166194 Sn\n0.350924 0.049414 0.333806 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.781532 0.317409 0.948685 F\n0.218467 0.817408 0.551315 F\n0.218467 0.682591 0.051315 F\n0.781532 0.182591 0.448685 F\n-0.012617 0.460934 0.647416 F\n0.012617 0.960934 0.852584 F\n0.012617 0.539066 0.352584 F\n0.352651 0.305824 0.539898 F\n0.647349 0.805824 0.960102 F\n0.352651 0.194176 0.039898 F\n0.413931 0.393836 0.254363 F\n0.586068 0.893836 0.245637 F\n0.586068 0.606163 0.745636 F\n0.413931 0.106163 0.754363 F\n-0.012617 0.039066 0.147416 F\n0.647349 0.694175 0.460102 F\n",
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{
"id": "jvasp-19084",
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"updated_at": "2022-09-04T14:36:56.195008Z",
"structure_string": "Sr6 U2 O12\n1.0\n0.000000 6.030706 0.006709\n6.269916 0.000000 0.000000\n0.000000 -0.060094 -8.649987\nSr U O\n6 2 12\ndirect\n0.749999 0.981823 0.249999 Sr\n0.250002 0.481822 0.750001 Sr\n0.765134 0.430466 0.494014 Sr\n0.234867 0.930466 0.505986 Sr\n0.265143 0.033180 0.994009 Sr\n0.734858 0.533181 0.005991 Sr\n0.750009 0.981820 0.750000 U\n0.249993 0.481820 0.250000 U\n0.630616 0.042956 0.524382 O\n0.369386 0.542957 0.475618 O\n0.923064 0.707262 0.674251 O\n0.076937 0.207261 0.325749 O\n0.869397 0.920682 0.975619 O\n0.423050 0.756383 0.174257 O\n0.967132 0.658416 0.301566 O\n0.032869 0.158416 0.698434 O\n0.467155 0.805216 0.801573 O\n0.576951 0.256383 0.825744 O\n0.130605 0.420682 0.024381 O\n0.532846 0.305216 0.198427 O\n",
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{
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"created_at": "2022-09-04T14:36:56.787335Z",
"updated_at": "2022-09-04T14:36:56.787364Z",
"structure_string": "Ag2 F4\n1.0\n0.000000 3.849334 0.166366\n5.204470 0.000000 0.000000\n0.000000 -3.591020 -4.538999\nAg F\n2 4\ndirect\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.271839 0.760210 0.858509 F\n0.728160 0.260210 0.641491 F\n0.271839 0.739790 0.358509 F\n0.728160 0.239790 0.141490 F\n",
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{
"id": "jvasp-52910",
"created_at": "2022-09-04T14:36:56.896698Z",
"updated_at": "2022-09-04T14:36:56.896713Z",
"structure_string": "Mg2 H4 Se4 O12\n1.0\n0.000000 5.580969 0.007691\n5.183198 0.000000 0.000000\n0.000000 -5.460532 -9.159525\nMg H Se O\n2 4 4 12\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.698692 0.030861 0.467364 H\n0.698691 0.469139 0.967363 H\n0.301308 0.969139 0.532636 H\n0.301309 0.530862 0.032636 H\n0.321092 0.328892 0.333008 Se\n0.321092 0.171108 0.833008 Se\n0.678908 0.671109 0.666992 Se\n0.678908 0.828892 0.166992 Se\n0.685216 0.291293 0.922019 O\n0.685216 0.208707 0.422019 O\n0.729180 0.759215 0.024116 O\n0.729179 0.740786 0.524116 O\n0.270820 0.240785 0.975884 O\n0.153602 0.084736 0.216479 O\n0.846398 0.584736 0.283521 O\n0.846398 0.915265 0.783521 O\n0.153602 0.415265 0.716478 O\n0.314784 0.791293 0.577980 O\n0.270821 0.259215 0.475884 O\n0.314784 0.708707 0.077981 O\n",
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{
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"created_at": "2022-09-04T14:36:59.562359Z",
"updated_at": "2022-09-04T14:36:59.562377Z",
"structure_string": "H36 C20\n1.0\n10.993244 0.000000 -3.445269\n0.000000 4.748458 0.000000\n0.084672 0.000000 8.444876\nH C\n36 20\ndirect\n0.544781 0.343345 0.734874 H\n0.865445 0.292454 0.591191 H\n0.134555 0.707546 0.408809 H\n0.134555 0.792454 0.908809 H\n0.865445 0.207546 0.091191 H\n0.931671 0.032626 0.739039 H\n0.068329 0.967374 0.260961 H\n0.068329 0.532626 0.760962 H\n0.879250 0.969043 0.362712 H\n0.120749 0.030958 0.637288 H\n0.120750 0.469043 0.137288 H\n0.879250 0.530958 0.862712 H\n0.945612 0.706793 0.509054 H\n0.054387 0.293208 0.490946 H\n0.054387 0.206792 0.990946 H\n0.945613 0.793208 0.009054 H\n0.756827 0.790426 0.118450 H\n0.243172 0.209574 0.881550 H\n0.931671 0.467374 0.239038 H\n0.756827 0.709574 0.618450 H\n0.243172 0.290426 0.381550 H\n0.455218 0.656655 0.265126 H\n0.455218 0.843345 0.765126 H\n0.544781 0.156655 0.234874 H\n0.543888 0.273121 0.518490 H\n0.456111 0.773121 0.981510 H\n0.543888 0.226879 0.018490 H\n0.725846 0.045783 0.835976 H\n0.456112 0.726879 0.481510 H\n0.274153 0.954218 0.164024 H\n0.274153 0.545783 0.664024 H\n0.725846 0.454218 0.335976 H\n0.692156 0.958233 0.461452 H\n0.307843 0.041768 0.538548 H\n0.307843 0.458233 0.038547 H\n0.692156 0.541768 0.961453 H\n0.252254 0.437321 0.908913 C\n0.937209 0.936948 0.490504 C\n0.874364 0.437248 0.110762 C\n0.125635 0.562752 0.889238 C\n0.125635 0.937248 0.389238 C\n0.874364 0.062752 0.610762 C\n0.747745 0.562679 0.091087 C\n0.062790 0.063053 0.509496 C\n0.252254 0.062679 0.408913 C\n0.413093 0.759953 0.349717 C\n0.685061 0.422659 0.202907 C\n0.314938 0.577341 0.797093 C\n0.314938 0.922659 0.297093 C\n0.685061 0.077341 0.702907 C\n0.586906 0.259953 0.150283 C\n0.413093 0.740048 0.849717 C\n0.586906 0.240047 0.650283 C\n0.062790 0.436947 0.009496 C\n0.747745 0.937321 0.591087 C\n0.937209 0.563053 0.990504 C\n",
"nsites": 56,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.0382685627724013,
"density_atomic": 0.126634998521557,
"volume": 442.2158222749705,
"volume_molar": 4.7555105857839575,
"formula_full": "H36 C20",
"formula_reduced": "H9C5",
"formula_anonymous": "A5B9",
"energy_above_hull": 4.701415714285714,
"spacegroup": 14
},
{
"id": "jvasp-5686",
"created_at": "2022-09-04T14:36:57.563118Z",
"updated_at": "2022-09-04T14:36:57.563132Z",
"structure_string": "Cu4 Se8 Br4\n1.0\n0.000000 7.937295 0.149306\n4.894470 0.000000 0.000000\n0.000000 -5.196536 -10.725270\nCu Se Br\n4 8 4\ndirect\n0.683508 0.330221 0.747427 Cu\n0.316491 0.830221 0.752573 Cu\n0.316492 0.669779 0.252573 Cu\n0.683508 0.169779 0.247427 Cu\n0.201474 0.003887 0.347861 Se\n0.798526 0.503887 0.152138 Se\n0.798526 -0.003887 0.652138 Se\n0.201473 0.496113 0.847861 Se\n0.075884 0.168083 0.657433 Se\n0.924116 0.668083 0.842566 Se\n0.924116 0.831917 0.342566 Se\n0.075884 0.331917 0.157433 Se\n0.603292 0.420760 0.394388 Br\n0.396708 0.920760 0.105612 Br\n0.396708 0.579240 0.605612 Br\n0.603292 0.079240 0.894388 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cu",
"Se",
"Br"
],
"chemical_system": "Br-Cu-Se",
"density": 4.848406233511616,
"density_atomic": 0.03875340585985137,
"volume": 412.8669376276949,
"volume_molar": 15.539642584650744,
"formula_full": "Cu4 Se8 Br4",
"formula_reduced": "CuSe2Br",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.5169428220833332,
"spacegroup": 14
}
]
}