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{
"id": "jvasp-112704",
"created_at": "2022-09-04T14:38:41.790951Z",
"updated_at": "2022-09-04T14:38:41.790981Z",
"structure_string": "Ba3 La1 Nb3 O12\n1.0\n5.545522 -0.005283 8.162369\n2.506570 4.946710 8.162369\n-0.008609 -0.005283 9.867979\nBa La Nb O\n3 1 3 12\ndirect\n0.710453 0.710455 0.710454 Ba\n0.288681 0.288681 0.288681 Ba\n0.131730 0.131731 0.131730 Ba\n0.855875 0.855877 0.855876 La\n0.575057 0.575058 0.575058 Nb\n0.424467 0.424468 0.424468 Nb\n0.999194 0.999196 0.999195 Nb\n0.626310 0.123136 0.626311 O\n0.877062 0.377207 0.377206 O\n0.377206 0.377207 0.877062 O\n0.377206 0.877063 0.377206 O\n0.289069 0.794760 0.794759 O\n0.711106 0.208807 0.208807 O\n0.794758 0.289071 0.794759 O\n0.626310 0.626311 0.123135 O\n0.208806 0.208807 0.711106 O\n0.208807 0.711106 0.208807 O\n0.794759 0.794760 0.289070 O\n0.123134 0.626311 0.626311 O\n",
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{
"id": "jvasp-112030",
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"structure_string": "Zn1 H8 C6 O4\n1.0\n4.057300 0.235281 0.158963\n1.441686 4.134755 0.902341\n0.308391 0.207759 10.236466\nZn H C O\n1 8 6 4\ndirect\n0.812364 0.031039 0.223845 Zn\n0.468331 0.620007 0.528730 H\n-0.001392 0.745477 0.518969 H\n0.516257 0.035910 0.641526 H\n0.504948 0.433326 0.780247 H\n0.528036 0.845794 0.885763 H\n0.066898 0.014725 0.908935 H\n0.047459 0.176837 0.643423 H\n0.036583 0.577356 0.785660 H\n0.394958 0.118149 0.032300 C\n0.305316 0.074601 0.899222 C\n0.277922 0.357810 0.778502 C\n0.299086 0.412345 0.393417 C\n0.251205 0.533169 0.522929 C\n0.272874 0.254866 0.646363 C\n0.603367 0.269490 0.035332 O\n0.059996 0.536534 0.301663 O\n0.595955 0.172070 0.386113 O\n0.307531 0.966804 0.143239 O\n",
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"formula_full": "Zn1 H8 C6 O4",
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{
"id": "jvasp-111666",
"created_at": "2022-09-04T14:38:41.358845Z",
"updated_at": "2022-09-04T14:38:41.358875Z",
"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n5.849353 -0.016197 -0.676875\n-2.407680 5.567999 -2.294757\n0.008976 0.022888 7.683891\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.341472 0.711609 0.239495 K\n0.658528 0.288391 0.760506 K\n0.000000 0.000000 0.000000 Mg\n0.325141 0.661574 0.759155 Mo\n0.674859 0.338426 0.240845 Mo\n0.926090 0.863693 0.297022 H\n0.073910 0.136307 0.702978 H\n0.127378 0.131503 0.390950 H\n0.872622 0.868497 0.609050 H\n0.903958 0.298680 0.111869 O\n0.096042 0.701320 0.888131 O\n0.380844 0.230450 0.071552 O\n0.619156 0.769550 0.928448 O\n0.350963 0.812167 0.608902 O\n0.237979 0.347506 0.622232 O\n0.649037 0.187833 0.391098 O\n0.052477 0.983731 0.267314 O\n0.762021 0.652494 0.377768 O\n0.947523 0.016269 0.732686 O\n",
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"formula_full": "K2 Mg1 Mo2 H4 O10",
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{
"id": "jvasp-112530",
"created_at": "2022-09-04T14:38:41.170465Z",
"updated_at": "2022-09-04T14:38:41.170496Z",
"structure_string": "Pr2 Al2 Fe15\n1.0\n6.345331 0.006594 0.869247\n0.759175 6.299756 0.869247\n0.007429 0.006594 6.404589\nPr Al Fe\n2 2 15\ndirect\n0.652725 0.652725 0.652726 Pr\n0.347275 0.347275 0.347275 Pr\n0.898369 0.898369 0.898371 Al\n0.101630 0.101630 0.101630 Al\n0.661757 0.661758 0.157857 Fe\n0.338242 0.842143 0.338243 Fe\n0.842143 0.338242 0.338243 Fe\n0.338242 0.338242 0.842144 Fe\n0.284880 0.715120 0.000001 Fe\n0.715120 -0.000001 0.284881 Fe\n0.284880 -0.000001 0.715120 Fe\n0.157856 0.661758 0.661758 Fe\n-0.000001 0.715120 0.284881 Fe\n0.715119 0.284880 0.000001 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n-0.000000 0.284880 0.715120 Fe\n0.661758 0.157856 0.661758 Fe\n",
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{
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"created_at": "2022-09-04T14:37:13.083052Z",
"updated_at": "2022-09-04T14:37:13.083068Z",
"structure_string": "Ti9 O10\n1.0\n4.440107 -0.028589 -0.001970\n-2.045836 5.119285 0.013460\n-0.080730 -1.533027 8.849803\nTi O\n9 10\ndirect\n0.292913 0.964909 0.398012 Ti\n0.864453 0.289590 0.228941 Ti\n0.135547 0.710410 0.771058 Ti\n0.707087 0.035091 0.601988 Ti\n0.500000 0.500000 0.500000 Ti\n0.771595 0.016303 0.911270 Ti\n0.432215 0.344870 0.839062 Ti\n0.567785 0.655130 0.160938 Ti\n0.228405 0.983697 0.088730 Ti\n0.383467 0.703161 0.958315 O\n0.713290 0.724548 0.715740 O\n0.242206 0.723029 0.558376 O\n0.901172 0.321930 0.792122 O\n0.286710 0.275452 0.284260 O\n0.757794 0.276972 0.441624 O\n0.714145 0.811535 0.391128 O\n0.616533 0.296839 0.041684 O\n0.285855 0.188465 0.608872 O\n0.098827 0.678070 0.207877 O\n",
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},
{
"id": "jvasp-10911",
"created_at": "2022-09-04T14:37:11.935441Z",
"updated_at": "2022-09-04T14:37:11.935466Z",
"structure_string": "Ca1 Co2 Si4 O12\n1.0\n5.125269 0.050984 1.083489\n1.281083 6.244114 0.591293\n0.115254 -0.013010 6.400492\nCa Co Si O\n1 2 4 12\ndirect\n0.750000 0.301823 0.698177 Ca\n0.249999 0.083073 0.916927 Co\n0.749999 0.912100 0.087898 Co\n0.279404 0.195548 0.383934 Si\n0.220595 0.616064 0.804451 Si\n0.767187 0.393139 0.201348 Si\n0.732813 0.798651 0.606861 Si\n0.634637 0.970739 0.806560 O\n0.865364 0.193438 0.029259 O\n0.707474 0.624205 0.082907 O\n0.792525 0.917091 0.375794 O\n0.314104 0.372415 0.900209 O\n0.502412 0.654559 0.640160 O\n-0.002413 0.359840 0.345439 O\n0.372346 0.029200 0.185654 O\n0.994928 0.621783 0.661218 O\n0.505070 0.338782 0.378216 O\n0.185895 0.099790 0.627584 O\n0.127653 0.814345 0.970800 O\n",
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],
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"formula_full": "Ca1 Co2 Si4 O12",
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{
"id": "jvasp-42376",
"created_at": "2022-09-04T14:37:17.302234Z",
"updated_at": "2022-09-04T14:37:17.302259Z",
"structure_string": "Li1 Fe6 O7 F5\n1.0\n5.938995 -0.007109 0.121013\n-0.938429 5.873752 0.067490\n-0.944285 -1.151017 5.582710\nLi Fe O F\n1 6 7 5\ndirect\n0.997713 0.993332 -0.001261 Li\n0.342196 0.600890 0.145278 Fe\n0.867199 0.663782 0.382078 Fe\n0.605941 0.143100 0.332490 Fe\n0.406071 0.864913 0.661531 Fe\n0.144998 0.343104 0.606284 Fe\n0.666106 0.421849 0.861000 Fe\n0.419810 0.605012 0.818394 O\n0.415377 0.185206 0.597073 O\n0.818213 0.434558 0.597859 O\n0.606643 0.811211 0.412792 O\n0.553076 0.376467 0.155481 O\n0.872710 0.663561 0.072814 O\n0.170167 0.584509 0.401932 O\n0.689056 0.045175 0.894183 F\n0.307897 0.938200 0.119817 F\n0.948925 0.118414 0.320634 F\n0.060785 0.892553 0.682152 F\n0.107117 0.314156 0.939465 F\n",
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},
{
"id": "jvasp-34910",
"created_at": "2022-09-04T14:37:12.603251Z",
"updated_at": "2022-09-04T14:37:12.603271Z",
"structure_string": "Pr1 Zr3 F15\n1.0\n6.889556 0.000144 -2.883584\n-4.332921 5.356471 -2.883584\n0.000069 0.000144 7.468671\nPr Zr F\n1 3 15\ndirect\n0.506232 0.506231 0.506233 Pr\n0.143519 0.143518 0.710794 Zr\n0.710794 0.143518 0.143519 Zr\n0.143519 0.710794 0.143519 Zr\n0.853197 0.066039 0.396787 F\n0.066040 0.396786 0.853196 F\n0.084230 0.325882 0.325883 F\n0.325883 0.325882 0.084231 F\n0.325883 0.084230 0.325883 F\n0.066040 0.853196 0.396787 F\n0.866035 0.645602 0.866036 F\n0.748620 0.407214 0.407215 F\n0.407215 0.407214 0.748621 F\n0.407215 0.748620 0.407215 F\n0.396787 0.853196 0.066041 F\n0.396787 0.066039 0.853196 F\n0.853197 0.396786 0.066041 F\n0.866036 0.866034 0.645604 F\n0.645603 0.866034 0.866036 F\n",
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{
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"created_at": "2022-09-04T14:37:11.835417Z",
"updated_at": "2022-09-04T14:37:11.835448Z",
"structure_string": "Cu1 B2 C8 N8\n1.0\n5.914412 -0.028383 -0.324272\n-0.162841 6.377727 -3.528320\n-0.059248 -0.011862 7.513343\nCu B C N\n1 2 8 8\ndirect\n0.500000 0.000000 0.000000 Cu\n0.134982 0.333755 0.667508 B\n0.865018 0.666246 0.332492 B\n0.131385 0.661586 0.323171 C\n0.240404 0.212164 0.778715 C\n0.198698 0.218699 0.437398 C\n0.759595 0.433450 0.221285 C\n0.868615 0.338415 0.676829 C\n0.801301 0.781302 0.562602 C\n0.240404 0.566552 0.778715 C\n0.759595 0.787837 0.221286 C\n0.318240 0.735323 0.857981 N\n0.672922 0.340444 0.680888 N\n0.757045 0.865879 0.731759 N\n0.318240 0.122660 0.857981 N\n0.681760 0.877341 0.142019 N\n0.242955 0.134122 0.268241 N\n0.681760 0.264679 0.142019 N\n0.327079 0.659557 0.319113 N\n",
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"formula_full": "Cu1 B2 C8 N8",
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},
{
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"created_at": "2022-09-04T14:37:16.363657Z",
"updated_at": "2022-09-04T14:37:16.363682Z",
"structure_string": "Tb2 Fe17\n1.0\n6.208488 0.035807 0.801177\n0.708975 6.167977 0.801177\n0.039925 0.035807 6.259841\nTb Fe\n2 17\ndirect\n0.655654 0.655655 0.655654 Tb\n0.344346 0.344347 0.344346 Tb\n0.295676 0.704323 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.846779 0.336502 0.336502 Fe\n0.336501 0.846780 0.336502 Fe\n0.663498 0.663500 0.153221 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.295678 0.704323 Fe\n0.336502 0.336502 0.846779 Fe\n0.295678 0.000001 0.704323 Fe\n-0.000000 0.704323 0.295677 Fe\n0.704323 0.295678 0.000000 Fe\n0.704323 0.000001 0.295677 Fe\n0.909537 0.909538 0.909538 Fe\n0.663499 0.153222 0.663499 Fe\n0.090463 0.090463 0.090463 Fe\n0.500000 0.000000 0.000000 Fe\n0.153221 0.663500 0.663499 Fe\n",
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"volume": 239.20033702886175,
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{
"id": "jvasp-58613",
"created_at": "2022-09-04T14:37:29.497364Z",
"updated_at": "2022-09-04T14:37:29.497392Z",
"structure_string": "Co4 Cu3 O12\n1.0\n5.790109 -0.000000 -2.047113\n-2.895055 5.014383 -2.047113\n0.000000 0.000000 6.141339\nCo Cu O\n4 3 12\ndirect\n-0.000000 -0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500001 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000001 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.688132 0.505692 0.817561 O\n0.182440 0.311869 0.494308 O\n0.505693 0.817560 0.688132 O\n0.688132 0.870570 0.182440 O\n0.129430 0.817560 0.311869 O\n0.817561 0.688131 0.505694 O\n0.311869 0.494307 0.182440 O\n0.870571 0.182440 0.688132 O\n0.182440 0.688131 0.870572 O\n0.817561 0.311869 0.129430 O\n0.494307 0.182440 0.311869 O\n0.311869 0.129429 0.817561 O\n",
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"formula_full": "Co4 Cu3 O12",
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},
{
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"created_at": "2022-09-04T14:37:18.221530Z",
"updated_at": "2022-09-04T14:37:18.221556Z",
"structure_string": "Ho5 Re2 O12\n1.0\n5.644477 0.000000 0.000000\n-2.822239 5.896186 -1.896348\n0.000000 -0.011661 7.499387\nHo Re O\n5 2 12\ndirect\n0.303051 0.606102 0.641185 Ho\n0.696950 0.393899 0.358815 Ho\n0.000000 0.000000 0.500000 Ho\n0.685503 0.371006 0.824271 Ho\n0.314498 0.628995 0.175729 Ho\n0.784839 0.000000 0.000000 Re\n0.215161 0.000000 0.000000 Re\n0.419836 0.332377 0.085298 O\n0.098571 0.692584 0.426935 O\n0.498832 0.997664 0.821012 O\n0.594013 0.692584 0.426935 O\n0.087459 0.667623 0.914702 O\n0.580164 0.667623 0.914702 O\n0.912542 0.332377 0.085298 O\n0.998583 0.997166 0.207386 O\n0.001418 0.002835 0.792615 O\n0.501169 0.002337 0.178989 O\n0.901429 0.307417 0.573065 O\n0.405988 0.307417 0.573065 O\n",
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"volume": 249.46142770970988,
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}
]
}