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{
"id": "mp-554227",
"created_at": "2022-09-04T14:42:55.634270Z",
"structure_string": "Ca2 U2 Se4 O16\n1.0\n5.663813 -0.004935 -0.344342\n-2.488354 6.059970 -1.637191\n-0.028675 0.002158 11.229306\nCa U Se O\n2 2 4 16\ndirect\n0.673677 0.244582 0.435519 Ca\n0.326323 0.755418 0.564481 Ca\n0.167486 0.261349 0.167843 U\n0.832514 0.738651 0.832157 U\n0.311626 0.811085 0.124942 Se\n0.735295 0.702957 0.352737 Se\n0.688374 0.188915 0.875058 Se\n0.264705 0.297043 0.647263 Se\n0.105367 0.871512 0.029612 O\n0.110861 0.580764 0.160581 O\n0.893504 0.177688 0.250136 O\n0.670751 0.977103 0.747216 O\n0.923920 0.620680 0.436678 O\n0.559899 0.520804 0.651142 O\n0.445821 0.349506 0.093166 O\n0.554179 0.650494 0.906834 O\n0.076080 0.379320 0.563322 O\n0.106496 0.822312 0.749864 O\n0.440101 0.479196 0.348858 O\n0.889139 0.419236 0.839419 O\n0.326250 0.097958 0.543550 O\n0.894633 0.128488 0.970388 O\n0.673750 0.902042 0.456450 O\n0.329249 0.022897 0.252784 O\n",
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{
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"structure_string": "Al1 Sb1 W2 O8\n1.0\n5.079667 0.000000 0.000000\n-0.739996 5.339085 0.000000\n-1.705160 -2.698872 5.304844\nAl Sb W O\n1 1 2 8\ndirect\n0.573052 0.285486 0.944076 Al\n0.997419 0.850818 0.847951 Sb\n0.264859 0.231445 0.368429 W\n0.829869 0.586922 0.425066 W\n0.320969 0.222139 0.104120 O\n0.121037 0.841081 0.561268 O\n0.407809 0.615219 0.266367 O\n0.228463 0.294511 0.655909 O\n0.770957 0.952655 0.118421 O\n0.743404 0.555352 0.731376 O\n0.683499 0.161414 0.582864 O\n0.858567 0.420554 0.198056 O\n",
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],
"chemical_system": "Al-O-Sb-W",
"density": 7.437743808914137,
"density_atomic": 0.08340777789271099,
"volume": 143.87147461758096,
"volume_molar": 7.220118929131997,
"formula_full": "Al1 Sb1 W2 O8",
"formula_reduced": "AlSb(WO4)2",
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"updated_at": "2021-11-28T01:36:07.116000Z",
"spacegroup": 1
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{
"id": "mp-752583",
"created_at": "2022-09-04T14:42:55.652235Z",
"structure_string": "Na1 V5 O10\n1.0\n5.613031 0.000000 0.000000\n-2.459791 -5.154670 0.000000\n-2.560554 0.305031 -6.650399\nNa V O\n1 5 10\ndirect\n0.557319 0.981871 0.268769 Na\n0.980917 0.004740 0.005883 V\n0.198894 0.486352 0.400941 V\n0.644287 0.513607 0.161344 V\n0.416856 0.002790 0.771768 V\n0.774389 0.502468 0.629622 V\n0.412980 0.212596 0.011258 O\n0.824550 0.361079 0.421008 O\n0.014729 0.686159 0.166759 O\n0.590842 0.795041 0.987226 O\n0.076815 0.196095 0.214090 O\n0.402065 0.318961 0.625724 O\n0.579490 0.630317 0.371990 O\n0.996533 0.802319 0.780000 O\n0.810510 0.213139 0.806696 O\n0.318825 0.792465 0.576926 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Na-O-V",
"density": 3.7772086110408485,
"density_atomic": 0.08315224374788714,
"volume": 192.41813905239994,
"volume_molar": 7.242306988442534,
"formula_full": "Na1 V5 O10",
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"energy": -134.79438417,
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"updated_at": "2021-11-28T01:35:57.730000Z",
"spacegroup": 1
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{
"id": "mp-1183692",
"created_at": "2022-09-04T14:42:55.602303Z",
"structure_string": "Co1 Sn1 O3\n1.0\n3.742693 0.000000 0.000000\n0.000000 3.742693 0.000000\n0.000000 0.000000 3.742693\nCo Sn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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],
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"density": 7.146859736015265,
"density_atomic": 0.09537123127858226,
"volume": 52.426711210164086,
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"formula_full": "Co1 Sn1 O3",
"formula_reduced": "CoSnO3",
"formula_anonymous": "ABC3",
"energy": -31.46229458,
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"updated_at": "2021-11-28T01:35:59.321000Z",
"spacegroup": 221
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{
"id": "mp-1212421",
"created_at": "2022-09-04T14:42:55.609400Z",
"structure_string": "Na6 Zr3 Cd3 C24 O72\n1.0\n4.167831 -7.218895 0.000000\n4.167831 7.218895 0.000000\n0.000000 0.000000 25.943494\nNa Zr Cd C O\n6 3 3 24 72\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.666667 Na\n0.000000 0.000000 0.333333 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.166667 Na\n0.000000 0.000000 0.833333 Na\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.666667 Zr\n0.500000 0.500000 0.333333 Zr\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.166667 Cd\n0.500000 0.500000 0.833333 Cd\n0.199341 0.396689 0.747969 C\n0.603311 0.802652 0.414635 C\n0.800659 0.603311 0.747969 C\n0.396689 0.199341 0.918698 C\n0.197348 0.800659 0.081302 C\n0.396689 0.197348 0.414635 C\n0.802652 0.603311 0.252031 C\n0.603311 0.800659 0.918698 C\n0.802652 0.199341 0.081302 C\n0.197348 0.396689 0.252031 C\n0.800659 0.197348 0.585365 C\n0.199341 0.802652 0.585365 C\n0.299709 0.612324 0.749604 C\n0.387676 0.687385 0.416270 C\n0.700291 0.387676 0.749604 C\n0.612324 0.299709 0.917063 C\n0.312615 0.700291 0.082937 C\n0.612324 0.312615 0.416270 C\n0.687385 0.387676 0.250396 C\n0.387676 0.700291 0.917063 C\n0.687385 0.299709 0.082937 C\n0.312615 0.612324 0.250396 C\n0.700291 0.312615 0.583730 C\n0.299709 0.687385 0.583730 C\n0.167075 0.157839 0.582159 O\n0.842161 0.009236 0.248825 O\n0.832925 0.842161 0.582159 O\n0.157839 0.167075 0.084508 O\n0.990764 0.832925 0.915492 O\n0.157839 0.990764 0.248825 O\n0.009236 0.842161 0.417841 O\n0.842161 0.832925 0.084508 O\n0.009236 0.167075 0.915492 O\n0.990764 0.157839 0.417841 O\n0.832925 0.990764 0.751175 O\n0.167075 0.009236 0.751175 O\n0.500000 0.000000 0.679972 O\n0.000000 0.500000 0.346639 O\n0.000000 0.500000 0.986695 O\n0.500000 0.500000 0.013305 O\n0.500000 0.000000 0.320028 O\n0.500000 0.500000 0.653361 O\n0.568905 0.266292 0.553409 O\n0.733708 0.302613 0.220076 O\n0.431095 0.733708 0.553409 O\n0.266292 0.568905 0.113257 O\n0.697387 0.431095 0.886743 O\n0.266292 0.697387 0.220076 O\n0.302613 0.733708 0.446591 O\n0.733708 0.431095 0.113257 O\n0.302613 0.568905 0.886743 O\n0.697387 0.266292 0.446591 O\n0.431095 0.697387 0.779924 O\n0.568905 0.302613 0.779924 O\n0.231023 0.550646 0.615056 O\n0.449354 0.680377 0.281723 O\n0.768977 0.449354 0.615056 O\n0.550646 0.231023 0.051611 O\n0.319623 0.768977 0.948389 O\n0.550646 0.319623 0.281723 O\n0.680377 0.449354 0.384944 O\n0.449354 0.768977 0.051611 O\n0.680377 0.231023 0.948389 O\n0.319623 0.550646 0.384944 O\n0.768977 0.319623 0.718277 O\n0.231023 0.680377 0.718277 O\n0.500000 0.000000 0.817369 O\n0.000000 0.500000 0.484035 O\n0.000000 0.500000 0.849298 O\n0.500000 0.500000 0.150702 O\n0.500000 0.000000 0.182631 O\n0.500000 0.500000 0.515965 O\n0.090424 0.324729 0.709600 O\n0.675271 0.765695 0.376267 O\n0.909576 0.675271 0.709600 O\n0.324729 0.090424 0.957066 O\n0.234305 0.909576 0.042934 O\n0.324729 0.234305 0.376267 O\n0.765695 0.675271 0.290400 O\n0.675271 0.909576 0.957066 O\n0.765695 0.090424 0.042934 O\n0.234305 0.324729 0.290400 O\n0.909576 0.234305 0.623733 O\n0.090424 0.765695 0.623733 O\n0.227435 0.310872 0.782904 O\n0.689128 0.916563 0.449571 O\n0.772565 0.689128 0.782904 O\n0.310872 0.227435 0.883763 O\n0.083437 0.772565 0.116237 O\n0.310872 0.083437 0.449571 O\n0.916563 0.689128 0.217096 O\n0.689128 0.772565 0.883763 O\n0.916563 0.227435 0.116237 O\n0.083437 0.310872 0.217096 O\n0.772565 0.083437 0.550429 O\n0.227435 0.916563 0.550429 O\n",
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"formula_full": "Na6 Zr3 Cd3 C24 O72",
"formula_reduced": "Na2ZrCd(CO3)8",
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{
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"structure_string": "Na1 Sr1 Zr1 V1 O6\n1.0\n-0.000000 -3.994348 -3.994348\n3.994348 -0.000000 -3.994348\n3.994348 -3.994348 0.000000\nNa Sr Zr V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.737655 0.262345 0.262345 O\n0.262345 0.737655 0.737655 O\n0.737655 0.262345 0.737655 O\n0.262345 0.737655 0.262345 O\n0.737655 0.737655 0.262345 O\n0.262345 0.262345 0.737655 O\n",
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"formula_full": "Na1 Sr1 Zr1 V1 O6",
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{
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"structure_string": "Nd1 As1\n1.0\n0.000000 3.023318 3.023318\n3.023318 0.000000 3.023318\n3.023318 3.023318 0.000000\nNd As\n1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 As\n",
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{
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{
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{
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"structure_string": "Li3 Mn1 V3 O8\n1.0\n2.039005 6.257659 0.000000\n-2.039005 6.257659 0.000000\n0.000000 1.999542 6.308315\nLi Mn V O\n3 1 3 8\ndirect\n0.939347 0.939347 0.365742 Li\n0.822998 0.822998 0.003729 Li\n0.062198 0.062198 0.632466 Li\n0.285855 0.285855 0.303406 Mn\n0.708775 0.708775 0.694108 V\n0.392208 0.392208 0.698542 V\n0.604416 0.604416 0.291105 V\n0.361051 0.361051 0.976261 O\n0.879554 0.879554 0.687260 O\n0.441184 0.441184 0.374328 O\n0.761858 0.761858 0.347652 O\n0.231219 0.231219 0.671753 O\n0.559336 0.559336 0.628460 O\n0.658431 0.658431 0.008742 O\n0.105314 0.105314 0.322120 O\n",
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{
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]
}