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{
"id": "jvasp-90779",
"created_at": "2022-09-04T14:35:51.516683Z",
"updated_at": "2022-09-04T14:35:51.516716Z",
"structure_string": "Mg2 Ti6\n1.0\n2.882151 0.000000 0.000000\n0.000000 9.532724 0.000000\n0.000000 0.000000 5.194667\nMg Ti\n2 6\ndirect\n0.000000 0.000000 0.327640 Mg\n0.500000 0.500000 0.827641 Mg\n0.500000 0.000000 0.839131 Ti\n0.000000 0.247803 0.999948 Ti\n0.500000 0.252197 0.499948 Ti\n0.000000 0.500000 0.339131 Ti\n0.500000 0.747803 0.499948 Ti\n0.000000 0.752197 0.999948 Ti\n",
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{
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"structure_string": "Rb2 Co1 F6\n1.0\n5.120344 -0.000000 2.956232\n1.706781 4.827507 2.956232\n-0.000000 -0.000000 5.912464\nRb Co F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.749999 Rb\n0.000000 0.000000 0.000000 Co\n0.783119 0.783121 0.216879 F\n0.783119 0.216880 0.783120 F\n0.216879 0.783121 0.216879 F\n0.216880 0.216880 0.783120 F\n0.216879 0.783121 0.783119 F\n0.783119 0.216880 0.216880 F\n",
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{
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"structure_string": "Ni4 S8\n1.0\n6.658494 0.022646 -0.003512\n3.307826 5.778674 0.001727\n3.326097 1.930597 5.436858\nNi S\n4 8\ndirect\n0.499998 0.500005 0.499990 Ni\n-0.000003 0.000003 0.500008 Ni\n0.499998 0.000014 -0.000005 Ni\n0.500004 -0.000014 0.500007 Ni\n0.721022 0.759751 0.259593 S\n0.259749 0.221026 0.259642 S\n0.259629 0.759609 0.259745 S\n0.259599 0.759626 0.721026 S\n0.740253 0.778971 0.740374 S\n0.278975 0.240245 0.740399 S\n0.740407 0.240351 0.278979 S\n0.740370 0.240414 0.740251 S\n",
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"formula_full": "Ni4 S8",
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"spacegroup": 227
},
{
"id": "jvasp-50726",
"created_at": "2022-09-04T14:36:41.585727Z",
"updated_at": "2022-09-04T14:36:41.585746Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n2.797981 4.093515 -0.000000\n-2.797981 4.093515 -0.000000\n0.000000 -0.000000 6.140012\nLi Cu P O\n2 2 2 8\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Li\n0.198356 0.198356 0.250000 Cu\n0.801645 0.801645 0.750000 Cu\n0.139776 0.139776 0.750000 P\n0.860225 0.860225 0.250000 P\n0.197036 0.749379 0.250000 O\n0.250622 0.802965 0.750000 O\n0.253990 0.253990 0.549084 O\n0.253990 0.253990 0.950916 O\n0.746011 0.746011 0.049084 O\n0.746011 0.746011 0.450916 O\n0.749379 0.197036 0.250000 O\n0.802965 0.250622 0.750000 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.09953771640175184,
"volume": 140.65020281853285,
"volume_molar": 6.050109423541097,
"formula_full": "Li2 Cu2 P2 O8",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-85689",
"created_at": "2022-09-04T14:35:47.933735Z",
"updated_at": "2022-09-04T14:35:47.933761Z",
"structure_string": "K2 H6 Pb1 O6\n1.0\n3.353541 1.936168 4.227054\n-3.353541 1.936168 4.227054\n0.000000 -3.872335 4.227054\nK H Pb O\n2 6 1 6\ndirect\n0.709518 0.709518 0.709517 K\n0.290481 0.290481 0.290481 K\n0.632721 0.195241 0.747368 H\n0.195241 0.747369 0.632720 H\n0.747369 0.632721 0.195240 H\n0.367278 0.804759 0.252630 H\n0.804759 0.252631 0.367277 H\n0.252631 0.367278 0.804758 H\n0.000000 0.000000 0.000000 Pb\n0.813248 0.207577 0.684339 O\n0.207577 0.684340 0.813247 O\n0.684340 0.813248 0.207575 O\n0.186752 0.792423 0.315658 O\n0.792423 0.315659 0.186751 O\n0.315659 0.186752 0.792422 O\n",
"nsites": 15,
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"density": 3.90677716828629,
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"volume": 164.67801745414542,
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"formula_full": "K2 H6 Pb1 O6",
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"formula_anonymous": "AB2C6D6",
"energy_above_hull": 2.2600371880000005,
"spacegroup": 148
},
{
"id": "jvasp-34769",
"created_at": "2022-09-04T14:37:53.241723Z",
"updated_at": "2022-09-04T14:37:53.241745Z",
"structure_string": "Ba4 Cl8\n1.0\n4.733923 -0.000000 0.000000\n-0.000000 7.875217 0.000000\n0.000000 0.000000 9.497074\nBa Cl\n4 8\ndirect\n0.250000 0.748613 0.619052 Ba\n0.750000 0.251388 0.380947 Ba\n0.250000 0.248612 0.880947 Ba\n0.750000 0.751388 0.119052 Ba\n0.250000 0.530433 0.328487 Cl\n0.750000 0.469567 0.671513 Cl\n0.250000 0.030433 0.171513 Cl\n0.750000 0.969567 0.828486 Cl\n0.750000 0.856353 0.430796 Cl\n0.250000 0.143648 0.569203 Cl\n0.750000 0.356353 0.069203 Cl\n0.250000 0.643648 0.930796 Cl\n",
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"elements": [
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"density": 3.906475489124365,
"density_atomic": 0.03389281998404666,
"volume": 354.05729017675117,
"volume_molar": 17.76819032123801,
"formula_full": "Ba4 Cl8",
"formula_reduced": "BaCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-29651",
"created_at": "2022-09-04T14:37:26.721310Z",
"updated_at": "2022-09-04T14:37:26.721481Z",
"structure_string": "Ru6 Cl18\n1.0\n5.966511 -0.000000 0.000000\n-2.983255 5.167149 0.000000\n0.000000 -0.000000 17.160256\nRu Cl\n6 18\ndirect\n0.558422 0.116844 0.166667 Ru\n0.883155 0.441578 0.500000 Ru\n0.558422 0.441578 0.833333 Ru\n0.224771 0.449542 0.166667 Ru\n0.550457 0.775229 0.500000 Ru\n0.224771 0.775229 0.833333 Ru\n0.545568 0.437344 0.088116 Cl\n0.891776 0.437344 0.245218 Cl\n0.562656 0.108224 0.421449 Cl\n0.237937 0.129319 0.245573 Cl\n0.216855 0.762700 0.578370 Cl\n0.870681 0.108617 0.578906 Cl\n0.562656 0.454432 0.578551 Cl\n0.237300 0.454157 0.911703 Cl\n0.891383 0.129319 0.087761 Cl\n0.545843 0.783144 0.245037 Cl\n0.237937 0.108617 0.754427 Cl\n0.216856 0.454157 0.421630 Cl\n0.870680 0.762063 0.421094 Cl\n0.545568 0.108224 0.911884 Cl\n0.891382 0.762063 0.912239 Cl\n0.545843 0.762700 0.754963 Cl\n0.891776 0.454432 0.754782 Cl\n0.237300 0.783144 0.088297 Cl\n",
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"elements": [
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"volume": 529.04814155885,
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"formula_full": "Ru6 Cl18",
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},
{
"id": "jvasp-116744",
"created_at": "2022-09-04T14:38:51.257608Z",
"updated_at": "2022-09-04T14:38:51.257627Z",
"structure_string": "Ca8 Rh2 N8\n1.0\n5.964988 -0.014192 1.293118\n1.577244 5.258071 2.302250\n0.024226 0.032707 8.665377\nCa Rh N\n8 2 8\ndirect\n0.787321 0.586725 0.153525 Ca\n0.212679 0.413275 0.846475 Ca\n0.720500 0.213324 0.986803 Ca\n0.279500 0.786677 0.013198 Ca\n0.731567 0.476729 0.573102 Ca\n0.268434 0.523272 0.426899 Ca\n0.215225 0.956459 0.619512 Ca\n0.784775 0.043542 0.380489 Ca\n0.289630 0.145877 0.240781 Rh\n0.710370 0.854124 0.759220 Rh\n0.982999 0.676525 0.619231 N\n0.017001 0.323475 0.380769 N\n0.947073 0.857617 0.884443 N\n0.052928 0.142384 0.115557 N\n0.509357 0.618833 0.793722 N\n0.490643 0.381167 0.206279 N\n0.531400 0.833069 0.326198 N\n0.468600 0.166932 0.673803 N\n",
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"formula_full": "Ca8 Rh2 N8",
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},
{
"id": "jvasp-118391",
"created_at": "2022-09-04T14:38:51.364368Z",
"updated_at": "2022-09-04T14:38:51.364388Z",
"structure_string": "Ge2 P2\n1.0\n6.057375 -1.215398 0.719804\n4.060785 -4.706672 0.397448\n0.458431 0.082612 -3.678688\nGe P\n2 2\ndirect\n0.961334 -0.032883 -0.128297 Ge\n0.607533 0.610865 0.871359 Ge\n0.587285 0.173557 0.372237 P\n0.400849 0.984219 0.371595 P\n",
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},
{
"id": "jvasp-87053",
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"updated_at": "2022-09-04T14:36:18.975406Z",
"structure_string": "Sc6 Si6 Ni2\n1.0\n3.937590 0.000000 0.649417\n1.936007 4.906128 0.523508\n0.005558 -0.004539 12.228347\nSc Si Ni\n6 6 2\ndirect\n0.600330 0.720306 0.079034 Sc\n0.473902 0.673126 0.379072 Sc\n0.742278 0.741883 0.773563 Sc\n0.526099 0.326874 0.620928 Sc\n0.399670 0.279694 0.920967 Sc\n0.257723 0.258117 0.226437 Sc\n0.962832 0.838114 0.236224 Si\n0.866543 0.721027 0.545888 Si\n0.133458 0.278974 0.454113 Si\n0.119436 0.836813 0.924317 Si\n0.037169 0.161886 0.763777 Si\n0.880564 0.163187 0.075683 Si\n0.243707 0.915171 0.597419 Ni\n0.756294 0.084829 0.402582 Ni\n",
"nsites": 14,
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"formula_full": "Sc6 Si6 Ni2",
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},
{
"id": "jvasp-117289",
"created_at": "2022-09-04T14:38:26.249680Z",
"updated_at": "2022-09-04T14:38:26.249706Z",
"structure_string": "Li4 Co1 Sn3 P4 O16\n1.0\n6.834042 -0.000000 0.000000\n0.000000 4.769405 0.105485\n0.000000 0.011612 10.731037\nLi Co Sn P O\n4 1 3 4 16\ndirect\n0.277885 0.950278 0.003458 Li\n0.722115 0.950278 0.003458 Li\n0.765330 0.505249 0.485628 Li\n0.234670 0.505249 0.485628 Li\n-0.000000 0.042654 0.270457 Co\n-0.000000 0.450251 0.782029 Sn\n0.500000 0.557110 0.217837 Sn\n0.500000 0.920228 0.703241 Sn\n-0.000000 0.924786 0.557578 P\n-0.000000 0.621595 0.101641 P\n0.500000 0.365232 0.928082 P\n0.500000 0.110955 0.419709 P\n0.820300 0.794542 0.628891 O\n0.500000 0.789904 0.433032 O\n0.500000 0.683041 0.946999 O\n0.178931 0.767542 0.163389 O\n0.821069 0.767542 0.163389 O\n-0.000000 0.719312 0.960961 O\n0.500000 0.207400 0.057390 O\n0.315753 0.232378 0.349811 O\n0.317035 0.257372 0.855001 O\n-0.000000 0.301402 0.118530 O\n-0.000000 0.245761 0.553478 O\n0.684246 0.232378 0.349811 O\n0.179700 0.794542 0.628891 O\n0.500000 0.246892 0.552929 O\n0.682965 0.257372 0.855001 O\n-0.000000 0.798735 0.423744 O\n",
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],
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"formula_full": "Li4 Co1 Sn3 P4 O16",
"formula_reduced": "Li4CoSn3(PO4)4",
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{
"id": "jvasp-36947",
"created_at": "2022-09-04T14:38:17.541656Z",
"updated_at": "2022-09-04T14:38:17.541669Z",
"structure_string": "In1 Pb1 Cl3\n1.0\n5.667812 0.011944 0.067344\n-0.034905 5.668057 0.050269\n-0.046215 -0.030384 5.668052\nIn Pb Cl\n1 1 3\ndirect\n0.927852 0.915877 0.086178 In\n0.507647 0.495720 0.506285 Pb\n0.557497 -0.000898 0.458166 Cl\n0.011061 0.543938 0.456497 Cl\n0.555939 0.545368 0.002868 Cl\n",
"nsites": 5,
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],
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"volume": 182.1176038510941,
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}
]
}