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{
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"results": [
{
"id": "jvasp-32419",
"created_at": "2022-09-04T14:37:56.985594Z",
"updated_at": "2022-09-04T14:37:56.985611Z",
"structure_string": "H24 C10 N4 O2\n1.0\n5.399529 0.000000 0.000000\n0.000000 6.762062 0.000000\n0.000000 0.000000 8.615557\nH C N O\n24 10 4 2\ndirect\n0.785147 0.321854 0.044493 H\n0.443090 0.688502 0.432238 H\n0.214854 0.178146 0.544493 H\n0.233153 0.633058 0.072197 H\n0.214854 0.821854 0.544493 H\n0.556910 0.811498 0.932238 H\n0.754768 0.866069 0.288479 H\n0.754768 0.133931 0.288479 H\n0.233153 0.366941 0.072197 H\n0.797479 0.322554 0.834394 H\n0.797479 0.677445 0.834394 H\n0.556910 0.188502 0.932238 H\n0.443090 0.311498 0.432238 H\n0.513125 0.000000 0.189748 H\n0.766848 0.866941 0.572197 H\n0.531082 0.000000 0.677594 H\n0.245232 0.633931 0.788479 H\n0.245232 0.366069 0.788479 H\n0.486875 0.500000 0.689748 H\n0.202521 0.822554 0.334394 H\n0.468918 0.500000 0.177594 H\n0.785147 0.678145 0.044493 H\n0.202521 0.177445 0.334394 H\n0.766848 0.133059 0.572197 H\n0.359957 0.500000 0.789186 C\n0.640044 0.000000 0.289186 C\n0.676890 0.319352 0.936765 C\n0.323110 0.180648 0.436765 C\n0.349171 0.500000 0.074602 C\n0.875298 0.500000 0.438985 C\n0.650829 0.000000 0.574603 C\n0.676890 0.680648 0.936765 C\n0.323110 0.819352 0.436765 C\n0.124702 0.000000 0.938986 C\n0.485207 0.000000 0.434126 N\n0.142228 0.000000 0.800501 N\n0.857772 0.500000 0.300501 N\n0.514793 0.500000 0.934126 N\n0.109060 0.000000 0.081328 O\n0.890940 0.500000 0.581328 O\n",
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},
{
"id": "jvasp-103977",
"created_at": "2022-09-04T14:37:06.135242Z",
"updated_at": "2022-09-04T14:37:06.135275Z",
"structure_string": "Cd1 H12 C8 O4\n1.0\n3.632300 -0.084253 0.319000\n-0.049314 4.134128 1.043154\n0.313904 0.962434 13.366276\nCd H C O\n1 12 8 4\ndirect\n0.050090 0.382931 0.182220 Cd\n0.259525 0.321149 0.539828 H\n0.519327 0.762403 0.908232 H\n0.958716 0.890899 0.922741 H\n0.406012 0.035603 0.731457 H\n0.885879 0.104968 0.702432 H\n0.340063 0.658658 0.656899 H\n0.740065 0.333406 0.504027 H\n0.381351 0.396809 0.845954 H\n0.862899 0.466923 0.821938 H\n0.283993 0.948599 0.466832 H\n0.753712 0.950477 0.426905 H\n0.817055 0.706639 0.618047 H\n0.511591 0.967104 0.028691 C\n0.674429 0.969883 0.919394 C\n0.639102 0.284302 0.828095 C\n0.631619 0.219755 0.722461 C\n0.515731 0.472533 0.528353 C\n0.496474 0.799464 0.441003 C\n0.396002 0.794775 0.334967 C\n0.577466 0.532141 0.632011 C\n0.581529 0.710729 0.106510 O\n0.178377 0.570936 0.328887 O\n0.514628 0.052898 0.254978 O\n0.287762 0.180768 0.038894 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.12719130908733364,
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"spacegroup": 1
},
{
"id": "jvasp-117509",
"created_at": "2022-09-04T14:38:53.236165Z",
"updated_at": "2022-09-04T14:38:53.236186Z",
"structure_string": "B1 P1 O4\n1.0\n2.822549 -3.447675 0.000000\n2.822549 3.447675 0.000000\n0.000000 0.000000 2.422838\nB P O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500001 P\n0.179730 0.179730 0.500001 O\n0.336383 0.663618 0.000000 O\n0.820271 0.820271 0.500001 O\n0.663618 0.336383 0.000000 O\n",
"nsites": 6,
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],
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"volume": 47.15439552879841,
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"formula_full": "B1 P1 O4",
"formula_reduced": "BPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 65
},
{
"id": "jvasp-103981",
"created_at": "2022-09-04T14:37:09.726542Z",
"updated_at": "2022-09-04T14:37:09.726578Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n3.950046 0.107478 0.569214\n1.156631 4.384021 0.165822\n0.045335 0.076126 12.803862\nCd H C O\n1 14 9 4\ndirect\n0.884156 0.501441 0.166231 Cd\n0.890091 0.080028 0.605938 H\n0.426141 0.492643 0.837430 H\n0.042187 0.408254 0.899902 H\n0.313207 0.521575 0.646070 H\n0.881857 0.543495 0.707408 H\n0.895257 0.406591 0.527604 H\n0.545248 0.875770 0.555616 H\n0.687422 0.851857 0.893647 H\n0.125674 0.918974 0.017006 H\n0.537279 0.002717 0.724404 H\n0.105319 -0.001943 0.775476 H\n0.540134 0.649050 0.399132 H\n0.088680 0.753283 0.447549 H\n0.538693 0.187518 0.468458 H\n0.615224 0.154151 0.018893 C\n0.533255 0.073751 0.927198 C\n0.308423 0.300815 0.857887 C\n0.275661 0.151510 0.756103 C\n0.379446 0.039850 0.505368 C\n0.054268 0.230644 0.575841 C\n0.310780 0.847868 0.418891 C\n0.228234 0.011448 0.316049 C\n0.130395 0.381863 0.671426 C\n0.897787 0.957171 0.065718 O\n0.364769 0.874163 0.228988 O\n0.010642 0.282353 0.320176 O\n0.465488 0.408131 0.073417 O\n",
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"volume": 220.02181617154022,
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"formula_full": "Cd1 H14 C9 O4",
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},
{
"id": "jvasp-101968",
"created_at": "2022-09-04T14:36:59.181650Z",
"updated_at": "2022-09-04T14:36:59.181676Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.776491 0.025053 0.424300\n1.946874 4.207925 1.376745\n1.263730 0.386175 18.594038\nCd H C O\n1 20 12 4\ndirect\n0.578322 0.791255 0.155972 Cd\n0.095619 0.217191 0.493157 H\n0.351565 0.816253 0.416611 H\n0.185601 0.100647 0.971102 H\n0.678286 0.329160 0.840144 H\n0.157408 0.309541 0.821425 H\n0.608167 0.478004 0.700637 H\n0.060793 0.509307 0.674478 H\n0.494214 0.639703 0.558499 H\n-0.073055 0.703590 0.531750 H\n0.693100 0.176271 0.978156 H\n0.773796 0.894358 0.389781 H\n0.520314 0.761837 0.906518 H\n0.019340 0.688497 0.896340 H\n0.408227 0.911311 0.767999 H\n-0.115636 0.899113 0.748293 H\n0.252920 0.054453 0.631247 H\n0.697548 0.099943 0.606863 H\n0.929096 0.388917 0.352121 H\n0.329982 0.489526 0.331087 H\n0.523967 0.287039 0.467365 H\n0.849057 0.367517 0.048124 C\n0.891862 0.292755 0.973419 C\n0.815772 0.575747 0.901701 C\n0.851472 0.472199 0.830438 C\n0.715513 0.752517 0.758500 C\n0.749886 0.646081 0.687840 C\n0.460541 0.003588 0.405845 C\n0.613117 0.822393 0.546516 C\n0.410098 0.101782 0.478410 C\n0.247908 0.288964 0.339810 C\n0.307421 0.217824 0.264053 C\n0.566758 0.925313 0.618213 C\n0.732620 0.657918 0.047146 O\n0.223316 0.454100 0.202934 O\n0.433085 0.927282 0.264324 O\n0.930481 0.132717 0.109544 O\n",
"nsites": 37,
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"elements": [
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],
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"density": 1.946306579781911,
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"formula_full": "Cd1 H20 C12 O4",
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{
"id": "jvasp-98303",
"created_at": "2022-09-04T14:36:04.924893Z",
"updated_at": "2022-09-04T14:36:04.924924Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.187161 -0.016889 0.193262\n-0.015290 6.194082 0.167158\n0.337617 0.296977 11.087047\nSr H O\n2 32 20\ndirect\n-0.017523 -0.023593 0.496769 Sr\n0.039684 0.025512 0.011867 Sr\n-0.010859 0.413968 0.623839 H\n0.228952 0.333006 0.632494 H\n0.345608 0.682633 0.619171 H\n0.234902 0.811511 0.725383 H\n0.509708 -0.019159 0.633941 H\n0.584600 0.224132 0.628128 H\n0.304739 0.626383 0.104196 H\n0.747137 0.403487 0.104539 H\n0.805272 0.267250 0.223806 H\n0.581024 0.965646 0.153525 H\n0.636524 0.734088 0.102125 H\n0.277254 0.212804 0.227535 H\n0.412246 0.291624 0.106343 H\n0.675591 0.568747 0.619474 H\n0.831130 0.676390 0.713451 H\n0.065896 0.564479 0.155701 H\n0.719911 0.976997 0.777700 H\n0.670127 0.773638 0.878869 H\n0.041358 0.435937 0.354699 H\n0.269414 0.376630 0.407324 H\n0.797230 0.735328 0.283177 H\n0.604217 0.265462 0.405006 H\n0.559720 0.035863 0.353616 H\n0.270182 0.791802 0.286419 H\n0.709818 0.599913 0.402537 H\n0.380467 0.706028 0.405023 H\n0.977610 0.317742 0.795104 H\n0.785549 0.420800 0.884633 H\n0.091018 0.594677 0.877915 H\n0.336855 0.657642 0.888739 H\n0.496090 0.073983 0.885093 H\n0.432112 0.316922 0.889287 H\n0.368438 0.168454 0.883506 O\n0.170840 0.686953 0.147009 O\n0.643194 0.072424 0.637179 O\n0.279640 0.828817 0.636786 O\n0.074170 0.280909 0.642768 O\n0.828235 0.637921 0.629246 O\n0.748624 0.918179 0.860858 O\n0.871735 0.331679 0.146126 O\n0.189642 0.723743 0.873249 O\n0.558698 0.544124 0.914290 O\n0.319015 0.840338 0.364450 O\n0.678000 0.140924 0.363054 O\n0.844006 0.672214 0.361664 O\n0.141907 0.313595 0.366795 O\n0.537524 0.525612 0.050385 O\n0.469709 0.459427 0.594100 O\n0.485804 0.475733 0.458022 O\n0.701566 0.862344 0.142358 O\n0.939469 0.363765 0.878414 O\n0.342791 0.160419 0.150577 O\n",
"nsites": 54,
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"elements": [
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"formula_full": "Sr2 H32 O20",
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{
"id": "jvasp-79626",
"created_at": "2022-09-04T14:37:16.638968Z",
"updated_at": "2022-09-04T14:37:16.638992Z",
"structure_string": "V1 C3\n1.0\n3.155524 0.000000 -0.000000\n-0.000000 3.155524 -0.000000\n-0.000000 -0.000000 3.155524\nV C\n1 3\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.499999 0.499999 C\n0.499999 0.000000 0.499999 C\n0.499999 0.499999 0.000000 C\n",
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],
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},
{
"id": "jvasp-105579",
"created_at": "2022-09-04T14:36:45.500071Z",
"updated_at": "2022-09-04T14:36:45.500094Z",
"structure_string": "Co2 H2 O4\n1.0\n2.840153 -0.025908 -0.451547\n-1.438603 2.490182 -0.031979\n-0.036154 0.093051 8.926641\nCo H O\n2 2 4\ndirect\n-0.002226 0.499340 0.496786 Co\n0.997933 -0.001501 -0.003215 Co\n0.508984 0.254342 0.763439 H\n0.508944 0.754646 0.263439 H\n0.402499 0.201720 0.603852 O\n0.402653 0.700914 0.103848 O\n0.590683 0.294848 0.885922 O\n0.590529 0.795685 0.385927 O\n",
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},
{
"id": "jvasp-103978",
"created_at": "2022-09-04T14:36:43.219460Z",
"updated_at": "2022-09-04T14:36:43.219487Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n3.778546 0.059985 0.437202\n0.725888 4.286057 0.360394\n0.165553 0.040197 13.634367\nCd H C O\n1 14 9 4\ndirect\n0.856001 0.042398 0.835509 Cd\n0.562957 0.317671 0.398391 H\n0.898704 0.830987 0.118211 H\n0.310653 0.836912 0.163158 H\n0.607993 0.836605 0.305521 H\n0.033822 0.820637 0.345381 H\n0.989975 0.299249 0.436828 H\n0.322468 0.797085 0.493261 H\n0.159311 0.323402 0.040858 H\n0.567632 0.309578 0.089126 H\n0.844140 0.332729 0.221109 H\n0.267410 0.320538 0.261140 H\n0.321530 0.250658 0.575028 H\n0.742806 0.244036 0.612474 H\n0.753008 0.784978 0.530567 H\n0.468221 0.645372 0.969123 C\n0.334799 0.471752 0.062961 C\n0.137654 0.678981 0.145130 C\n0.027122 0.482855 0.238622 C\n0.572831 0.638476 0.509662 C\n0.746518 0.464551 0.417770 C\n0.494629 0.404680 0.595986 C\n0.304976 0.528294 0.693051 C\n0.849687 0.673487 0.326680 C\n0.308343 0.923501 0.945558 O\n0.344133 0.342821 0.771239 O\n0.101266 0.795877 0.693435 O\n0.751346 0.521507 0.915848 O\n",
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{
"id": "jvasp-107561",
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"updated_at": "2022-09-04T14:36:53.863498Z",
"structure_string": "Fe2 Co2 B4\n1.0\n3.010912 -0.000000 0.000000\n0.000000 3.936606 0.000000\n0.000000 -0.000000 5.299468\nFe Co B\n2 2 4\ndirect\n0.500000 0.375050 0.321986 Fe\n0.500000 0.624951 0.821986 Fe\n-0.000000 0.129730 0.678207 Co\n-0.000000 0.870270 0.178207 Co\n-0.000000 0.634180 0.534426 B\n-0.000000 0.365821 0.034426 B\n0.500000 0.875827 0.465382 B\n0.500000 0.124174 0.965382 B\n",
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"formula_full": "Fe2 Co2 B4",
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{
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"created_at": "2022-09-04T14:38:41.306212Z",
"updated_at": "2022-09-04T14:38:41.306235Z",
"structure_string": "B1 H1 C1\n1.0\n2.705605 0.000000 -0.000000\n-1.352802 2.343122 0.000000\n-0.000000 0.000000 3.712468\nB H C\n1 1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.666665 0.333333 0.000000 H\n0.333332 0.666666 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:37:01.853419Z",
"updated_at": "2022-09-04T14:37:01.853445Z",
"structure_string": "Cr3 Ni1 B6\n1.0\n8.997979 0.009052 0.000000\n-8.502534 2.944591 0.000000\n0.000000 0.000000 2.952022\nCr Ni B\n3 1 6\ndirect\n0.796420 0.203579 0.500000 Cr\n0.929053 0.070946 -0.000000 Cr\n0.071897 0.928103 0.500000 Cr\n0.202677 0.797323 -0.000000 Ni\n0.524519 0.475481 -0.000000 B\n0.475996 0.524004 0.500000 B\n0.324820 0.675179 -0.000000 B\n0.674473 0.325526 0.500000 B\n0.621274 0.378725 -0.000000 B\n0.378872 0.621128 0.500000 B\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"B"
],
"chemical_system": "B-Cr-Ni",
"density": 5.917738173096294,
"density_atomic": 0.12748254509526163,
"volume": 78.4421113692661,
"volume_molar": 4.723894361773168,
"formula_full": "Cr3 Ni1 B6",
"formula_reduced": "Cr3NiB6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 5.030112010000001,
"spacegroup": 38
}
]
}