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{
"id": "jvasp-112137",
"created_at": "2022-09-04T14:38:43.468334Z",
"updated_at": "2022-09-04T14:38:43.468359Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.027538 0.146445 0.456503\n1.492012 4.192500 0.182287\n-0.127115 0.584571 16.412735\nZn H C O\n1 18 11 4\ndirect\n0.692445 0.942495 0.159362 Zn\n0.826155 0.803128 0.497310 H\n0.894050 0.314869 0.418273 H\n0.082329 0.161730 0.898651 H\n0.722266 0.295600 0.733407 H\n0.187701 0.150291 0.737689 H\n0.806985 0.301918 0.576002 H\n0.272660 0.157996 0.579636 H\n0.291304 0.661611 0.501428 H\n0.619724 0.313041 0.890344 H\n0.578667 0.836735 0.955720 H\n0.031314 0.656378 0.970639 H\n0.665264 0.794744 0.806690 H\n0.128950 0.642877 0.813008 H\n0.746417 0.792193 0.653171 H\n0.211717 0.647207 0.657039 H\n-0.085775 0.821635 0.340039 H\n0.381172 0.676444 0.346029 H\n0.359731 0.173510 0.422663 H\n0.700806 0.465068 0.047911 C\n0.791880 0.600408 0.964898 C\n0.849835 0.387125 0.891806 C\n0.899270 0.567667 0.811352 C\n0.949423 0.374478 0.734669 C\n0.119133 0.395077 0.421122 C\n0.033261 0.381720 0.577674 C\n0.066392 0.580159 0.499372 C\n0.152462 0.601187 0.343850 C\n0.217362 0.417988 0.266017 C\n0.984979 0.567800 0.655563 C\n0.817971 0.157142 0.058875 O\n0.022737 0.520693 0.207237 O\n0.483151 0.146135 0.263178 O\n0.511857 0.659578 0.102465 O\n",
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{
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"structure_string": "Sr1 Nb1 N1 O2\n1.0\n4.080223 0.000000 -0.000000\n0.000000 4.080223 -0.000000\n-0.000000 -0.000000 4.107939\nSr Nb N O\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 123
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{
"id": "jvasp-111947",
"created_at": "2022-09-04T14:38:42.234906Z",
"updated_at": "2022-09-04T14:38:42.234930Z",
"structure_string": "Li3 Mn1 Co4 O8\n1.0\n5.006329 0.001055 2.938339\n1.633102 4.732474 2.938339\n-0.005596 -0.003989 5.878557\nLi Mn Co O\n3 1 4 8\ndirect\n-0.000000 0.499999 0.500001 Li\n-0.000000 -0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.499999 0.500000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.737882 0.737883 0.766310 O\n0.740139 0.267232 0.762195 O\n0.267231 0.740139 0.762196 O\n0.251921 0.251922 0.753552 O\n0.748078 0.748078 0.246450 O\n0.732768 0.259861 0.237806 O\n0.259860 0.732768 0.237806 O\n0.262117 0.262117 0.233691 O\n",
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"formula_full": "Li3 Mn1 Co4 O8",
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{
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"created_at": "2022-09-04T14:38:39.683570Z",
"updated_at": "2022-09-04T14:38:39.683582Z",
"structure_string": "Rb2 Ag1 Sb1 F6\n1.0\n5.620213 0.000000 3.244831\n1.873404 5.298787 3.244831\n0.000000 0.000000 6.489662\nRb Ag Sb F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ag\n0.499999 0.500000 0.500000 Sb\n0.738854 0.738855 0.261145 F\n0.738854 0.261145 0.261145 F\n0.261145 0.261145 0.738855 F\n0.738854 0.261145 0.738855 F\n0.261144 0.738855 0.261145 F\n0.261144 0.738855 0.738855 F\n",
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{
"id": "jvasp-117123",
"created_at": "2022-09-04T14:38:48.222838Z",
"updated_at": "2022-09-04T14:38:48.222866Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.880388 0.033331 -0.661065\n-1.873085 5.242385 -1.364040\n0.034026 0.002561 6.385034\nLi Mn Co O\n6 2 2 10\ndirect\n0.813042 0.597976 0.106981 Li\n0.605900 0.202978 0.696884 Li\n0.000000 -0.000000 0.500000 Li\n0.186961 0.402025 0.893018 Li\n0.394102 0.797023 0.303115 Li\n0.000001 0.500000 0.500000 Li\n0.599187 0.699234 0.699174 Mn\n0.400815 0.300767 0.300826 Mn\n0.800221 0.100693 0.101086 Co\n0.199782 0.899307 0.898913 Co\n0.103811 0.423525 0.196982 O\n0.896191 0.576475 0.803017 O\n0.684736 0.152446 0.378261 O\n0.100313 0.968480 0.189891 O\n0.324589 0.362859 0.592676 O\n0.499608 0.767791 0.986199 O\n0.675414 0.637142 0.407324 O\n0.500395 0.232209 0.013800 O\n0.899689 0.031521 0.810108 O\n0.315267 0.847554 0.621738 O\n",
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{
"id": "jvasp-112054",
"created_at": "2022-09-04T14:38:43.462595Z",
"updated_at": "2022-09-04T14:38:43.462609Z",
"structure_string": "H12 C12 N4 O2\n1.0\n5.709900 0.020311 1.430473\n1.520158 5.105309 1.212003\n0.646281 0.329568 9.614130\nH C N O\n12 12 4 2\ndirect\n0.467865 0.301625 0.137968 H\n0.115927 0.599653 0.747906 H\n0.115927 0.099653 0.247907 H\n0.709719 0.385169 0.275496 H\n0.369778 0.168170 0.391421 H\n0.369777 0.668170 0.891421 H\n0.709718 0.885170 0.775496 H\n0.015374 0.638924 0.071771 H\n0.866970 0.769547 0.462277 H\n0.866968 0.269549 0.962276 H\n0.467865 0.801624 0.637968 H\n0.015375 0.138922 0.571771 H\n0.216954 0.373054 0.575096 C\n0.246349 0.552167 0.644609 C\n0.246349 0.052167 0.144609 C\n0.442636 0.666302 0.582748 C\n0.442636 0.166303 0.082747 C\n0.216952 0.873054 0.075096 C\n0.387823 0.811382 0.944074 C\n0.608868 0.110847 0.947765 C\n0.387824 0.311380 0.444074 C\n0.579959 0.432937 0.378580 C\n0.579959 0.932939 0.878579 C\n0.608868 0.610845 0.447766 C\n0.793571 0.247756 0.884223 N\n0.793574 0.747755 0.384222 N\n0.004131 0.774714 0.130823 N\n0.004131 0.274713 0.630823 N\n0.000241 0.115660 0.782401 O\n0.000241 0.615660 0.282401 O\n",
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{
"id": "jvasp-110555",
"created_at": "2022-09-04T14:38:38.900393Z",
"updated_at": "2022-09-04T14:38:38.900423Z",
"structure_string": "Nd2 Mn3 Fe1 Si4\n1.0\n3.973626 0.000000 0.000000\n0.000000 3.973626 0.000000\n0.000000 0.000000 10.422576\nNd Mn Fe Si\n2 3 1 4\ndirect\n0.500000 0.000000 0.752710 Nd\n0.000000 0.500000 0.247291 Nd\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.879949 Si\n0.500000 0.000000 0.374331 Si\n0.500000 0.000000 0.120052 Si\n0.000000 0.500000 0.625669 Si\n",
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},
{
"id": "jvasp-119239",
"created_at": "2022-09-04T14:38:49.137264Z",
"updated_at": "2022-09-04T14:38:49.137288Z",
"structure_string": "Sm3 Mg2 Ti1 S8\n1.0\n6.838787 -0.000031 3.948211\n2.279701 6.306787 3.948293\n-0.000008 0.000045 7.896613\nSm Mg Ti S\n3 2 1 8\ndirect\n0.500002 0.500010 0.499989 Sm\n0.499996 0.499994 -0.000000 Sm\n0.000001 0.499995 0.500007 Sm\n0.875540 0.873386 0.875538 Mg\n0.124460 0.126614 0.124462 Mg\n0.500003 0.999999 0.500003 Ti\n0.732001 0.771133 0.732007 S\n0.268005 0.228863 0.735142 S\n0.252386 0.742832 0.252385 S\n0.735143 0.228866 0.267996 S\n0.747608 0.257169 0.747605 S\n0.264857 0.771137 0.731999 S\n0.267996 0.228858 0.268005 S\n0.732006 0.771140 0.264857 S\n",
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{
"id": "jvasp-113109",
"created_at": "2022-09-04T14:38:42.256000Z",
"updated_at": "2022-09-04T14:38:42.256027Z",
"structure_string": "Co2 Ni4 P4 O16\n1.0\n4.707140 0.001890 0.004292\n-0.002263 5.846887 -0.114735\n-0.009208 -0.069963 10.173873\nCo Ni P O\n2 4 4 16\ndirect\n0.517275 0.238955 0.775738 Co\n0.017269 0.761041 0.724263 Co\n0.500504 0.501808 0.498769 Ni\n0.000477 0.498192 0.001233 Ni\n0.485602 0.755868 0.225732 Ni\n0.985598 0.244139 0.274268 Ni\n0.423493 0.248397 0.096217 P\n0.923517 0.751607 0.403780 P\n0.076032 0.253824 0.593500 P\n0.576005 0.746174 0.906498 P\n0.197614 0.055835 0.675594 O\n0.250977 0.732009 0.900276 O\n0.751006 0.267993 0.599725 O\n0.298805 0.048808 0.174100 O\n0.798826 0.951190 0.325896 O\n0.697595 0.944161 0.824404 O\n0.194726 0.252665 0.451361 O\n0.766178 0.533569 0.336835 O\n0.808581 0.747511 0.546903 O\n0.308554 0.252495 0.953095 O\n0.266160 0.466436 0.163166 O\n0.249109 0.735176 0.398403 O\n0.731140 0.529217 0.839156 O\n0.231167 0.470782 0.660841 O\n0.694702 0.747332 0.048636 O\n0.749086 0.264829 0.101597 O\n",
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{
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"created_at": "2022-09-04T14:38:42.256036Z",
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"structure_string": "Ho4 Mn2 Ni2 O12\n1.0\n5.595975 0.000000 0.000000\n-0.000000 4.277836 2.912684\n-0.000000 0.010608 8.999454\nHo Mn Ni O\n4 2 2 12\ndirect\n0.078050 0.726568 0.750837 Ho\n0.921950 0.273434 0.249162 Ho\n0.578051 0.273434 0.749161 Ho\n0.421950 0.726567 0.250837 Ho\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.500001 0.499999 Ni\n0.683500 0.355614 0.447563 O\n0.316501 0.644387 0.552436 O\n0.705910 0.765471 0.058191 O\n0.294091 0.234530 0.941808 O\n0.205910 0.234530 0.441809 O\n0.537494 0.130591 0.256984 O\n0.037494 0.869410 0.243015 O\n0.962507 0.130592 0.756984 O\n0.816502 0.355614 0.947562 O\n0.462507 0.869410 0.743015 O\n0.794091 0.765471 0.558190 O\n0.183499 0.644387 0.052436 O\n",
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"formula_full": "Ho4 Mn2 Ni2 O12",
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},
{
"id": "jvasp-112158",
"created_at": "2022-09-04T14:38:45.713022Z",
"updated_at": "2022-09-04T14:38:45.713060Z",
"structure_string": "Hf1 H8 C6 O4\n1.0\n3.802183 -0.113754 0.331442\n-1.204652 4.294279 -1.381796\n-0.047605 0.043140 9.679960\nHf H C O\n1 8 6 4\ndirect\n0.034418 0.864668 0.690704 Hf\n0.785779 0.882797 0.083291 H\n0.312735 0.796484 0.117582 H\n0.804614 0.409195 0.146421 H\n0.321416 0.264646 0.143612 H\n0.061603 -0.001280 0.327313 H\n0.674484 0.134087 0.352754 H\n0.256216 0.643490 0.364031 H\n0.601108 0.500664 0.396796 H\n0.533017 0.686902 0.077730 C\n0.553280 0.481328 0.172647 C\n0.539396 0.641976 0.334884 C\n0.886693 0.105077 0.545193 C\n0.796374 0.977267 0.383882 C\n0.440736 0.521673 0.920126 C\n0.206674 0.246490 0.886218 O\n0.978238 0.430581 0.584893 O\n0.586506 0.982237 0.636927 O\n0.578082 0.672270 0.828120 O\n",
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],
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"volume": 156.99406617948614,
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"formula_full": "Hf1 H8 C6 O4",
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},
{
"id": "jvasp-110732",
"created_at": "2022-09-04T14:38:39.704655Z",
"updated_at": "2022-09-04T14:38:39.704669Z",
"structure_string": "Li1 Bi1 B2 O6\n1.0\n4.389328 -0.018676 3.841555\n1.731614 4.033368 3.841555\n-0.028475 -0.018676 5.832918\nLi Bi B O\n1 1 2 6\ndirect\n0.500001 0.499999 0.500001 Li\n0.000000 0.000000 0.000000 Bi\n0.252425 0.252424 0.252425 B\n0.747577 0.747575 0.747577 B\n0.741543 0.037361 0.466646 O\n0.962638 0.533354 0.258460 O\n0.533356 0.258457 0.962639 O\n0.466645 0.741542 0.037364 O\n0.037363 0.466645 0.741542 O\n0.258458 0.962637 0.533356 O\n",
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],
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"formula_full": "Li1 Bi1 B2 O6",
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}
]
}