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{
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{
"id": "jvasp-103925",
"created_at": "2022-09-04T14:37:09.154267Z",
"updated_at": "2022-09-04T14:37:09.154286Z",
"structure_string": "Zn1 H12 C8 O4\n1.0\n4.445473 0.127737 0.562585\n1.220690 4.482921 -0.135720\n0.461507 -0.078519 11.227056\nZn H C O\n1 12 8 4\ndirect\n-0.010901 0.033018 0.820749 Zn\n0.022294 0.694655 0.515211 H\n0.817170 0.352840 0.115157 H\n0.503743 0.407575 0.035790 H\n0.415940 0.519492 0.316684 H\n0.105245 0.568110 0.234294 H\n0.211929 0.069449 0.390864 H\n0.699931 0.743218 0.437346 H\n0.613777 0.900503 0.197500 H\n0.300263 0.954198 0.115964 H\n0.831240 0.253826 0.580024 H\n0.493611 0.282391 0.511612 H\n0.897635 0.114602 0.310503 H\n0.849864 0.619928 0.965170 C\n0.654691 0.525290 0.071732 C\n0.457450 0.786890 0.163001 C\n0.258904 0.686058 0.268777 C\n0.862627 0.856638 0.467236 C\n0.672838 0.130471 0.555491 C\n0.498219 0.041854 0.668355 C\n0.057143 0.950007 0.358264 C\n-0.056184 0.463890 0.864181 O\n0.575325 0.054364 0.771969 O\n0.253764 0.958775 0.658018 O\n0.912471 0.870266 0.978470 O\n",
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{
"id": "jvasp-34183",
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"structure_string": "Ni5 P4 O16\n1.0\n5.002187 0.019938 -0.026811\n-1.439355 7.642215 0.023415\n-0.112190 -3.063225 7.438276\nNi P O\n5 4 16\ndirect\n0.894638 0.761935 0.234259 Ni\n0.347285 0.595200 0.322198 Ni\n0.652717 0.404799 0.677802 Ni\n0.000000 0.000000 -0.000000 Ni\n0.105364 0.238064 0.765741 Ni\n0.152544 0.209588 0.427156 P\n0.619931 0.297402 0.030959 P\n0.380070 0.702597 0.969041 P\n0.847457 0.790412 0.572844 P\n0.740901 0.624256 0.622565 O\n0.917557 0.974857 0.742047 O\n0.348074 0.501923 0.816903 O\n0.747472 0.169082 0.097671 O\n0.252529 0.830918 0.902329 O\n0.358733 0.179344 0.561802 O\n0.773051 0.327132 0.872923 O\n0.087851 0.758896 0.449593 O\n0.307002 0.220756 0.971042 O\n0.692999 0.779244 0.028958 O\n0.651928 0.498077 0.183097 O\n0.641268 0.820655 0.438198 O\n0.226950 0.672868 0.127077 O\n0.259101 0.375743 0.377435 O\n0.082445 0.025142 0.257953 O\n0.912150 0.241103 0.550407 O\n",
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"density_atomic": 0.08778711384508565,
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"formula_full": "Ni5 P4 O16",
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{
"id": "jvasp-52123",
"created_at": "2022-09-04T14:37:09.503639Z",
"updated_at": "2022-09-04T14:37:09.503661Z",
"structure_string": "Ni5 P4 O16\n1.0\n5.001789 0.020065 -0.027419\n-1.439046 7.643257 0.024772\n-0.113171 -3.062508 7.437238\nNi P O\n5 4 16\ndirect\n0.894761 0.761906 0.234287 Ni\n0.347400 0.595150 0.322220 Ni\n0.652600 0.404851 0.677779 Ni\n0.000000 0.000000 -0.000000 Ni\n0.105239 0.238095 0.765713 Ni\n0.152462 0.209558 0.427142 P\n0.619944 0.297396 0.030962 P\n0.380056 0.702605 0.969038 P\n0.847538 0.790443 0.572858 P\n0.740852 0.624335 0.622599 O\n0.917464 0.974870 0.742028 O\n0.347997 0.501988 0.816901 O\n0.747504 0.169059 0.097675 O\n0.252496 0.830942 0.902324 O\n0.358588 0.179377 0.561960 O\n0.773062 0.327148 0.872917 O\n0.088015 0.758900 0.449689 O\n0.306991 0.220761 0.971020 O\n0.693008 0.779240 0.028980 O\n0.652002 0.498012 0.183099 O\n0.641412 0.820624 0.438040 O\n0.226938 0.672852 0.127083 O\n0.259148 0.375666 0.377401 O\n0.082536 0.025130 0.257972 O\n0.911985 0.241101 0.550311 O\n",
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{
"id": "jvasp-46689",
"created_at": "2022-09-04T14:38:00.058130Z",
"updated_at": "2022-09-04T14:38:00.058139Z",
"structure_string": "Li2 Mn7 F16\n1.0\n6.433180 0.000001 0.000000\n-3.216591 1.857099 8.606125\n3.216592 -5.571297 0.000000\nLi Mn F\n2 7 16\ndirect\n0.325254 -0.024236 0.325255 Li\n0.674745 0.024236 0.674746 Li\n0.000000 0.000000 0.000000 Mn\n0.267455 0.669838 0.517076 Mn\n0.114691 0.330161 0.732545 Mn\n0.482924 0.330161 0.114691 Mn\n0.517075 0.669838 0.885309 Mn\n0.885309 0.669838 0.267455 Mn\n0.732545 0.330161 0.482924 Mn\n0.825075 0.595074 0.598990 F\n0.828990 0.404925 0.174925 F\n0.074626 0.887165 0.189789 F\n0.622752 0.887165 0.074626 F\n0.401010 0.404925 0.828991 F\n0.597160 0.791478 0.597160 F\n0.402840 0.208521 0.402840 F\n0.171009 0.595074 0.825075 F\n0.377248 0.112834 -0.074626 F\n-0.074627 0.112834 0.810212 F\n0.810211 0.112834 0.377249 F\n0.174925 0.404925 0.401010 F\n0.189789 0.887165 0.622752 F\n0.220569 0.661705 0.220569 F\n0.598990 0.595074 0.171009 F\n0.779430 0.338294 0.779431 F\n",
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"F"
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"volume": 308.4535001019099,
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{
"id": "jvasp-101978",
"created_at": "2022-09-04T14:37:51.400936Z",
"updated_at": "2022-09-04T14:37:51.400961Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.923134 -0.089140 -0.367774\n-0.738019 4.298334 -0.126764\n-0.465087 -0.064299 13.092116\nH Pb C O\n12 1 8 4\ndirect\n0.534230 0.273074 0.567060 H\n0.085086 0.111352 0.560451 H\n0.081375 0.155365 0.161089 H\n0.653471 0.106004 0.193539 H\n0.405852 0.724505 0.468357 H\n0.347448 0.220436 0.359274 H\n0.231836 0.681428 0.262046 H\n0.802871 0.623384 0.292900 H\n0.994463 0.638181 0.067644 H\n0.575148 0.602440 0.104367 H\n-0.041493 0.624528 0.480507 H\n0.906115 0.120616 0.377936 H\n-0.005572 0.876777 0.826367 Pb\n0.261024 0.502821 0.666173 C\n0.274021 0.333116 0.565086 C\n0.190786 0.523576 0.471455 C\n0.117449 0.322166 0.370750 C\n0.010384 0.497812 0.276278 C\n0.878834 0.284142 0.179192 C\n0.771663 0.466346 0.086163 C\n0.608055 0.262673 0.990466 C\n0.047005 0.376741 0.725419 O\n0.446570 0.775304 0.688733 O\n0.688015 0.346541 0.901642 O\n0.391761 0.012634 -0.000386 O\n",
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],
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"formula_full": "H12 Pb1 C8 O4",
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{
"id": "jvasp-101977",
"created_at": "2022-09-04T14:37:51.074103Z",
"updated_at": "2022-09-04T14:37:51.074120Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.977387 -0.073103 -0.193621\n-0.907975 4.232406 -0.080124\n-0.199501 0.042410 12.963957\nH Pb C O\n12 1 8 4\ndirect\n0.492461 0.221651 0.544822 H\n0.056109 0.129802 0.577075 H\n0.028759 0.148230 0.163149 H\n0.599813 0.080143 0.200528 H\n0.403367 0.705009 0.453029 H\n0.256245 0.180788 0.353365 H\n0.173917 0.672430 0.261871 H\n0.747195 0.604318 0.300194 H\n0.947298 0.655253 0.076474 H\n0.510986 0.563634 0.108758 H\n0.974394 0.636731 0.490386 H\n0.829489 0.112573 0.391663 H\n0.001636 0.892598 0.826785 Pb\n0.380417 0.528910 0.659790 C\n0.273819 0.326969 0.562037 C\n0.177921 0.515795 0.469693 C\n0.052775 0.303018 0.373485 C\n0.950604 0.482030 0.280062 C\n0.825331 0.269273 0.183857 C\n0.729510 0.458177 0.091523 C\n0.622712 0.256295 0.993769 C\n0.229462 0.439423 0.743080 O\n0.611096 0.784032 0.657892 O\n0.773438 0.345824 0.910446 O\n0.392057 0.001160 -0.004308 O\n",
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{
"id": "jvasp-46644",
"created_at": "2022-09-04T14:38:00.160623Z",
"updated_at": "2022-09-04T14:38:00.160633Z",
"structure_string": "Li14 Mn2 O9\n1.0\n2.903684 -5.029327 0.000000\n2.903684 5.029327 -0.000000\n-0.000000 -0.000000 7.984642\nLi Mn O\n14 2 9\ndirect\n0.358589 0.297348 0.094730 Li\n0.641410 0.702650 0.905269 Li\n0.312329 0.373779 0.585681 Li\n0.061239 0.358589 0.905269 Li\n0.297348 0.938760 0.905269 Li\n0.938549 0.312328 0.414318 Li\n0.061450 0.687670 0.585681 Li\n0.626219 0.938548 0.585681 Li\n0.938760 0.641410 0.094730 Li\n0.000000 0.000000 0.260323 Li\n0.000000 0.000000 0.739676 Li\n0.687670 0.626219 0.414318 Li\n0.373780 0.061450 0.414318 Li\n0.702651 0.061239 0.094730 Li\n0.666666 0.333332 0.747036 Mn\n0.333332 0.666666 0.252963 Mn\n0.333332 0.666666 0.005660 O\n0.979642 0.310727 0.658609 O\n0.020356 0.689272 0.341391 O\n0.331084 0.020356 0.658609 O\n0.666666 0.333332 0.994340 O\n0.689271 0.668915 0.658609 O\n0.310728 0.331084 0.341391 O\n0.000000 0.000000 0.000000 O\n0.668915 0.979642 0.341391 O\n",
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{
"id": "jvasp-22777",
"created_at": "2022-09-04T14:37:51.490088Z",
"updated_at": "2022-09-04T14:37:51.490115Z",
"structure_string": "Y2 Al20 Fe4\n1.0\n6.769007 -0.005798 -0.000000\n-0.846343 6.715892 0.000000\n-0.000000 0.000000 9.008442\nY Al Fe\n2 20 4\ndirect\n0.873607 0.126393 0.250000 Y\n0.126394 0.873607 0.750000 Y\n0.227838 0.227838 0.500000 Al\n0.772163 0.772162 0.000000 Al\n0.772163 0.772162 0.500000 Al\n0.227838 0.227838 0.000000 Al\n0.373527 0.626473 0.546319 Al\n0.626473 0.373527 0.046319 Al\n0.626473 0.373527 0.453681 Al\n0.156236 0.843764 0.097206 Al\n0.583734 0.863334 0.750000 Al\n0.843764 0.156236 0.902794 Al\n0.156236 0.843764 0.402794 Al\n0.781526 0.521587 0.750000 Al\n0.218474 0.478412 0.250000 Al\n0.521588 0.781525 0.250000 Al\n0.478413 0.218474 0.750000 Al\n0.136666 0.416267 0.750000 Al\n0.863335 0.583733 0.250000 Al\n0.416267 0.136666 0.250000 Al\n0.843764 0.156236 0.597206 Al\n0.373527 0.626473 0.953681 Al\n0.500000 -0.000000 0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n",
"nsites": 26,
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],
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{
"id": "jvasp-43678",
"created_at": "2022-09-04T14:38:03.740500Z",
"updated_at": "2022-09-04T14:38:03.740526Z",
"structure_string": "Li8 Ni2 B4 O12\n1.0\n3.201987 0.000000 0.000000\n0.000000 7.826958 0.000000\n0.000000 0.000000 9.279430\nLi Ni B O\n8 2 4 12\ndirect\n0.500001 0.831114 0.941993 Li\n0.000000 -0.000001 0.792534 Li\n0.500001 0.499999 0.707466 Li\n0.000000 0.331114 0.558007 Li\n0.000000 0.668886 0.441993 Li\n0.500001 0.500001 0.292534 Li\n0.000000 0.000001 0.207466 Li\n0.500001 0.168886 0.058007 Li\n0.000000 0.500000 0.000000 Ni\n0.500001 0.000000 0.500000 Ni\n0.500001 0.762357 0.197089 B\n0.000000 0.262356 0.302911 B\n0.500001 0.237644 0.802911 B\n0.000000 0.737644 0.697089 B\n0.000000 0.247405 0.154080 O\n0.500001 0.388782 0.888338 O\n0.000000 0.752595 0.845920 O\n0.500001 0.082413 0.868247 O\n0.000000 0.582413 0.631752 O\n0.500001 0.252595 0.654080 O\n0.000000 0.888782 0.611662 O\n0.000000 0.111218 0.388338 O\n0.500001 0.747405 0.345920 O\n0.000000 0.417587 0.368248 O\n0.500001 0.917587 0.131752 O\n0.500001 0.611218 0.111662 O\n",
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{
"id": "jvasp-27065",
"created_at": "2022-09-04T14:37:58.706077Z",
"updated_at": "2022-09-04T14:37:58.706101Z",
"structure_string": "K6 Mn4 O16\n1.0\n0.000000 7.830516 0.017806\n5.735990 0.000000 0.000000\n0.000000 -3.607993 -9.012097\nK Mn O\n6 4 16\ndirect\n0.343063 0.250000 0.953479 K\n0.656938 0.750000 0.046521 K\n0.156930 0.250000 0.546524 K\n0.249918 0.750000 0.249917 K\n0.843070 0.750000 0.453476 K\n0.750082 0.250000 0.750083 K\n0.564773 0.250000 0.342612 Mn\n0.435228 0.750000 0.657388 Mn\n0.064834 0.750000 0.842582 Mn\n0.935167 0.250000 0.157418 Mn\n0.460273 0.517071 0.761318 O\n0.960234 0.482932 0.261349 O\n0.727295 0.250000 0.028445 O\n0.039767 0.982932 0.738651 O\n0.039767 0.517068 0.738651 O\n0.539727 0.017071 0.238682 O\n0.460273 0.982929 0.761318 O\n0.411277 0.250000 0.419315 O\n0.227379 0.750000 0.528390 O\n0.772622 0.250000 0.471610 O\n0.588724 0.750000 0.580685 O\n0.088617 0.250000 0.080665 O\n0.960234 0.017068 0.261349 O\n0.272706 0.750000 0.971555 O\n0.539727 0.482929 0.238682 O\n0.911384 0.750000 0.919335 O\n",
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"formula_full": "K6 Mn4 O16",
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{
"id": "jvasp-31826",
"created_at": "2022-09-04T14:37:59.102949Z",
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],
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"density_atomic": 0.10708874127065832,
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"formula_full": "Cr1 Si1 H12 O6 F6",
"formula_reduced": "CrSiH12(OF)6",
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{
"id": "jvasp-35210",
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"updated_at": "2022-09-04T14:37:58.060933Z",
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}