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{
"id": "mp-1041957",
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"structure_string": "Al1 W3 O8\n1.0\n-5.169911 0.000000 0.000000\n1.366280 5.442156 0.000000\n-0.237629 -1.982469 -5.526088\nAl W O\n1 3 8\ndirect\n0.622944 0.195057 0.747780 Al\n0.964827 0.083018 0.210191 W\n0.692643 0.594296 0.393286 W\n0.231651 0.598696 0.054390 W\n0.628513 0.870876 0.673210 O\n0.772163 0.303303 0.504007 O\n0.612112 0.793580 0.168505 O\n0.832484 0.346064 0.035152 O\n0.135196 0.852924 0.940199 O\n0.345809 0.338591 0.803919 O\n0.284269 0.396713 0.287089 O\n0.077487 0.822976 0.360770 O\n",
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{
"id": "mp-759534",
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"structure_string": "Li2 Bi4 S6 O24\n1.0\n7.530373 -4.730353 0.000000\n7.530373 4.730353 0.000000\n4.558909 0.000000 7.635385\nLi Bi S O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.333303 0.333303 0.333303 Bi\n0.166697 0.166697 0.166697 Bi\n0.666697 0.666697 0.666697 Bi\n0.833303 0.833303 0.833303 Bi\n0.750000 0.084291 0.415709 S\n0.915709 0.584291 0.250000 S\n0.584291 0.250000 0.915709 S\n0.415709 0.750000 0.084291 S\n0.084291 0.415709 0.750000 S\n0.250000 0.915709 0.584291 S\n0.895365 0.094988 0.246489 O\n0.753511 0.104635 0.905012 O\n0.940296 0.448525 0.685298 O\n0.051475 0.559704 0.814702 O\n0.604635 0.253511 0.405012 O\n0.746489 0.594988 0.395365 O\n0.905012 0.753511 0.104635 O\n0.185298 0.948525 0.440296 O\n0.551475 0.314702 0.059704 O\n0.314702 0.059704 0.551475 O\n0.440296 0.185298 0.948525 O\n0.594988 0.395365 0.746489 O\n0.405012 0.604635 0.253511 O\n0.685298 0.940296 0.448525 O\n0.559704 0.814702 0.051475 O\n0.814702 0.051475 0.559704 O\n0.448525 0.685298 0.940296 O\n0.094988 0.246489 0.895365 O\n0.253511 0.405012 0.604635 O\n0.395365 0.746489 0.594988 O\n0.059704 0.551475 0.314702 O\n0.948525 0.440296 0.185298 O\n0.246489 0.895365 0.094988 O\n0.104635 0.905012 0.753511 O\n",
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],
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"density": 4.353637047773199,
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"volume": 543.9650231715196,
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"formula_full": "Li2 Bi4 S6 O24",
"formula_reduced": "LiBi2(SO4)3",
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"energy": -228.91190749,
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},
{
"id": "mp-758085",
"created_at": "2022-09-04T14:46:14.165269Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n4.060010 7.623584 0.000000\n-4.060010 7.623584 0.000000\n0.000000 4.512508 8.039175\nLi V P O\n2 2 8 24\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.333138 0.666862 0.750000 V\n0.666862 0.333138 0.250000 V\n0.303747 0.414222 0.140098 P\n0.656130 0.047678 0.106783 P\n0.952322 0.343870 0.393217 P\n0.585778 0.696253 0.359902 P\n0.414222 0.303747 0.640098 P\n0.047678 0.656130 0.606783 P\n0.343870 0.952322 0.893217 P\n0.696253 0.585778 0.859902 P\n0.724767 0.086175 0.209756 O\n0.217555 0.570343 0.998183 O\n0.137305 0.380989 0.292572 O\n0.439212 0.210569 0.091700 O\n0.589147 0.549612 0.796478 O\n0.789431 0.560788 0.408300 O\n0.619011 0.862695 0.207428 O\n0.981942 0.206275 0.557085 O\n0.429657 0.782445 0.501817 O\n0.793725 0.018058 0.942915 O\n0.913825 0.275233 0.290244 O\n0.450388 0.410853 0.703522 O\n0.549612 0.589147 0.296478 O\n0.086175 0.724767 0.709756 O\n0.206275 0.981942 0.057085 O\n0.570343 0.217555 0.498183 O\n0.018058 0.793725 0.442915 O\n0.380989 0.137305 0.792572 O\n0.210569 0.439212 0.591700 O\n0.410853 0.450388 0.203522 O\n0.560788 0.789431 0.908300 O\n0.862695 0.619011 0.707428 O\n0.782445 0.429657 0.001817 O\n0.275233 0.913825 0.790244 O\n",
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"density_atomic": 0.07233937117815334,
"volume": 497.6543120805021,
"volume_molar": 8.324845325471534,
"formula_full": "Li2 V2 P8 O24",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -277.69141057,
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"spacegroup": 15
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{
"id": "mp-1226698",
"created_at": "2022-09-04T14:46:14.196668Z",
"structure_string": "Cu5 H8 Cl2 O10\n1.0\n5.930558 0.000000 0.000000\n-2.234311 5.524050 0.000000\n-2.763312 -2.047496 8.250772\nCu H Cl O\n5 8 2 10\ndirect\n0.635573 0.029008 0.665989 Cu\n0.364427 0.970992 0.334011 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.127499 0.290126 0.794984 H\n0.501948 0.670358 0.800566 H\n0.872501 0.709874 0.205016 H\n0.498052 0.329642 0.199434 H\n0.013972 0.296221 0.301430 H\n0.986028 0.703779 0.698570 H\n0.789455 0.483748 0.545960 H\n0.210545 0.516252 0.454040 H\n0.473551 0.337286 0.800106 Cl\n0.526449 0.662714 0.199894 Cl\n0.974698 0.240929 0.831576 O\n0.585097 0.858601 0.833717 O\n0.025302 0.759071 0.168424 O\n0.414903 0.141399 0.166283 O\n0.681061 0.159365 0.496079 O\n0.318939 0.840635 0.503921 O\n0.868439 0.213058 0.086128 O\n0.131561 0.786942 0.913872 O\n0.133429 0.331484 0.415052 O\n0.866571 0.668516 0.584948 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "Cl-Cu-H-O",
"density": 3.4199323789192477,
"density_atomic": 0.09248946432253544,
"volume": 270.30105734874115,
"volume_molar": 6.511164059723807,
"formula_full": "Cu5 H8 Cl2 O10",
"formula_reduced": "Cu5H8(ClO5)2",
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"energy": -124.79943894,
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{
"id": "mp-1378586",
"created_at": "2022-09-04T14:46:13.817558Z",
"structure_string": "Mn8 Zn4 O16\n1.0\n6.122938 0.000000 0.000000\n0.000000 5.172933 0.000000\n0.000000 0.247245 10.357938\nMn Zn O\n8 4 16\ndirect\n0.752882 0.505691 0.980142 Mn\n0.747145 0.506880 0.514675 Mn\n0.252882 0.494309 0.019858 Mn\n0.247145 0.493120 0.485325 Mn\n0.496578 0.003577 0.011246 Mn\n0.002602 0.003677 0.487463 Mn\n0.996578 0.996423 0.988754 Mn\n0.502602 0.996323 0.512537 Mn\n0.255431 0.868497 0.252966 Zn\n0.755431 0.131503 0.747034 Zn\n0.248807 0.506377 0.753853 Zn\n0.748807 0.493623 0.246147 Zn\n0.734713 0.860617 0.901502 O\n0.766030 0.853611 0.596851 O\n0.234713 0.139383 0.098498 O\n0.266030 0.146389 0.403149 O\n0.755999 0.227938 0.101484 O\n0.743419 0.235868 0.394289 O\n0.255999 0.772062 0.898516 O\n0.243419 0.764132 0.605711 O\n0.489581 0.706038 0.135649 O\n0.013267 0.712441 0.366177 O\n0.989581 0.293962 0.864351 O\n0.513267 0.287559 0.633823 O\n0.487302 0.337274 0.909016 O\n0.005600 0.328036 0.590410 O\n0.987302 0.662726 0.090984 O\n0.505600 0.671964 0.409590 O\n",
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"formula_full": "Mn8 Zn4 O16",
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{
"id": "mp-774238",
"created_at": "2022-09-04T14:46:14.277198Z",
"structure_string": "Li4 Nb1 Fe3 O12\n1.0\n8.251584 0.000000 0.000000\n0.000000 4.944012 0.000000\n0.000000 0.087610 5.022409\nLi Nb Fe O\n4 1 3 12\ndirect\n0.703659 0.000000 0.000000 Li\n0.805131 0.500000 0.000000 Li\n0.326648 0.000000 0.500000 Li\n0.205334 0.500000 0.500000 Li\n0.108239 0.000000 0.000000 Nb\n0.420998 0.500000 0.000000 Fe\n0.907088 0.000000 0.500000 Fe\n0.605604 0.500000 0.500000 Fe\n0.262134 0.259676 0.146186 O\n0.588801 0.305770 0.181958 O\n0.915016 0.192750 0.181878 O\n0.432559 0.695567 0.316638 O\n0.079577 0.793547 0.339229 O\n0.751103 0.753755 0.346236 O\n0.751103 0.246245 0.653764 O\n0.079577 0.206453 0.660771 O\n0.432559 0.304433 0.683362 O\n0.915016 0.807250 0.818122 O\n0.588801 0.694230 0.818042 O\n0.262134 0.740324 0.853814 O\n",
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"formula_full": "Li4 Nb1 Fe3 O12",
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{
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"structure_string": "Mo2 O8\n1.0\n5.440780 3.726629 0.000000\n-5.440780 3.726629 0.000000\n0.000000 3.399273 3.718219\nMo O\n2 8\ndirect\n0.121340 0.878660 0.250000 Mo\n0.878660 0.121340 0.750000 Mo\n0.066715 0.630156 0.167836 O\n0.933285 0.369844 0.832164 O\n0.630156 0.066715 0.667836 O\n0.369844 0.933285 0.332164 O\n0.751450 0.801527 0.153906 O\n0.248550 0.198473 0.846094 O\n0.801527 0.751450 0.653906 O\n0.198473 0.248550 0.346094 O\n",
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{
"id": "mp-1176342",
"created_at": "2022-09-04T14:46:13.403503Z",
"structure_string": "Na6 V6 O16\n1.0\n5.623459 0.000429 -0.000135\n2.811718 4.870856 6.892221\n2.810987 -4.874685 6.894753\nNa V O\n6 6 16\ndirect\n0.500556 0.500388 0.499746 Na\n0.999723 0.999510 0.000385 Na\n0.831107 0.502156 0.835780 Na\n0.331146 0.001809 0.336303 Na\n0.168827 0.498184 0.163713 Na\n0.668877 0.997808 0.664250 Na\n0.249945 0.750005 0.749999 V\n0.749980 0.249984 0.249984 V\n0.612948 0.720201 0.053463 V\n0.113372 0.220077 0.553288 V\n0.386592 0.279938 0.946665 V\n0.886965 0.779803 0.446569 V\n0.991906 0.342104 0.674947 O\n0.490746 0.842509 0.174939 O\n0.009078 0.657464 0.325116 O\n0.507949 0.158010 0.824912 O\n0.409937 0.755250 0.921531 O\n0.910227 0.255312 0.421446 O\n0.660970 0.504691 0.172697 O\n0.161600 0.004252 0.672335 O\n0.086889 0.244991 0.078564 O\n0.587501 0.744172 0.578439 O\n0.912350 0.755900 0.921617 O\n0.413074 0.254931 0.421384 O\n0.338249 0.495779 0.827698 O\n0.838999 0.995350 0.327218 O\n0.589896 0.244681 0.078461 O\n0.089989 0.744746 0.578553 O\n",
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"formula_full": "Na6 V6 O16",
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{
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{
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{
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}