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{
"id": "jvasp-9363",
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"updated_at": "2022-09-04T14:37:20.223155Z",
"structure_string": "Ba1 Zn1 Fe4 O8\n1.0\n2.689628 -4.658573 -0.000000\n2.689628 4.658573 -0.000000\n-0.000000 -0.000000 7.246895\nBa Zn Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.740883 Fe\n0.666667 0.333333 0.740883 Fe\n0.333333 0.666667 0.259118 Fe\n0.666667 0.333333 0.259118 Fe\n0.315330 0.315330 0.676863 O\n0.684670 0.000000 0.676863 O\n0.000000 0.684670 0.676863 O\n0.684671 0.684671 0.323138 O\n0.000000 0.315330 0.323138 O\n0.315330 0.000000 0.323138 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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"structure_string": "Mn2 Sb2 Se4 I2\n1.0\n4.059568 0.000000 -0.000000\n-2.029784 6.677579 -0.165566\n-0.000000 -0.027821 10.084324\nMn Sb Se I\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.708302 0.416601 0.313777 Sb\n0.291700 0.583400 0.686222 Sb\n0.071708 0.143414 0.257874 Se\n0.363552 0.727102 0.443064 Se\n0.928294 0.856586 0.742126 Se\n0.636450 0.272898 0.556935 Se\n0.635632 0.271263 0.926169 I\n0.364370 0.728738 0.073831 I\n",
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"formula_full": "Mn2 Sb2 Se4 I2",
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"spacegroup": 12
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{
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"updated_at": "2022-09-04T14:37:06.080812Z",
"structure_string": "Rb1 Ca2 Ta3 O10\n1.0\n3.928305 -0.000000 0.000000\n0.000000 3.928305 0.000000\n0.000000 0.000000 15.163770\nRb Ca Ta O\n1 2 3 10\ndirect\n0.499999 0.499999 0.500000 Rb\n0.499999 0.499999 0.849872 Ca\n0.499999 0.499999 0.150128 Ca\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.281562 Ta\n0.000000 0.000000 0.718438 Ta\n0.000000 0.000000 0.599829 O\n0.000000 0.000000 0.400171 O\n0.499999 0.000000 0.746799 O\n0.000000 0.499999 0.746799 O\n0.499999 0.000000 0.253201 O\n0.000000 0.499999 0.253201 O\n0.000000 0.499999 0.000000 O\n0.499999 0.000000 0.000000 O\n0.000000 0.000000 0.129688 O\n0.000000 0.000000 0.870312 O\n",
"nsites": 16,
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{
"id": "jvasp-10464",
"created_at": "2022-09-04T14:37:16.194780Z",
"updated_at": "2022-09-04T14:37:16.194805Z",
"structure_string": "K2 V2 Cu4 Se8\n1.0\n5.351633 -0.000000 -1.611327\n-0.000000 7.598991 -0.000000\n-0.004577 0.000000 9.677538\nK V Cu Se\n2 2 4 8\ndirect\n0.804226 0.750000 0.632517 K\n0.171709 0.250000 0.367482 K\n0.859805 0.750000 0.219575 V\n0.640229 0.250000 0.780425 V\n0.729910 0.500000 -0.000000 Cu\n0.729910 0.000000 -0.000000 Cu\n0.140354 0.250000 0.778982 Cu\n0.361372 0.750000 0.221017 Cu\n0.399687 -0.003138 0.775500 Se\n0.624188 0.496862 0.224500 Se\n0.001839 0.750000 0.009946 Se\n0.624188 0.003138 0.224500 Se\n0.769818 0.250000 0.575281 Se\n0.194537 0.750000 0.424719 Se\n0.991892 0.250000 0.990054 Se\n0.399687 0.503137 0.775500 Se\n",
"nsites": 16,
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"formula_full": "K2 V2 Cu4 Se8",
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{
"id": "jvasp-50517",
"created_at": "2022-09-04T14:37:09.782195Z",
"updated_at": "2022-09-04T14:37:09.782220Z",
"structure_string": "Li2 Nd2 Ti4 O12\n1.0\n5.375046 0.000000 -0.000000\n0.000000 5.375046 0.000000\n0.000000 0.000000 7.913118\nLi Nd Ti O\n2 2 4 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.235916 Ti\n0.000000 0.000000 0.764085 Ti\n0.500000 0.500000 0.235916 Ti\n0.500000 0.500000 0.764085 Ti\n0.694037 0.194036 0.258296 O\n0.694037 0.805964 0.741704 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.305964 0.194036 0.741704 O\n0.000000 0.000000 0.500000 O\n0.194036 0.305964 0.258296 O\n0.194036 0.694037 0.741704 O\n0.805964 0.694037 0.258296 O\n0.000000 0.000000 0.000000 O\n0.305964 0.805964 0.258296 O\n0.805964 0.305964 0.741704 O\n",
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{
"id": "jvasp-10968",
"created_at": "2022-09-04T14:37:16.190470Z",
"updated_at": "2022-09-04T14:37:16.190499Z",
"structure_string": "Ba2 Cu4 Sn2 Se8\n1.0\n6.598532 0.018804 0.000000\n-3.080420 5.835409 0.000000\n0.000000 0.000000 11.212079\nBa Cu Sn Se\n2 4 2 8\ndirect\n0.632474 0.632474 0.500000 Ba\n0.632474 0.632474 0.000000 Ba\n0.446708 0.010325 0.129493 Cu\n0.446708 0.010325 0.370507 Cu\n0.010325 0.446709 0.629493 Cu\n0.010325 0.446709 0.870508 Cu\n0.077088 0.376936 0.250000 Sn\n0.376936 0.077088 0.750000 Sn\n0.323558 0.445730 0.750000 Se\n0.746012 0.963209 0.250000 Se\n0.445730 0.323558 0.250000 Se\n0.963209 0.746012 0.750000 Se\n0.643692 0.130161 0.931170 Se\n0.130162 0.643692 0.068830 Se\n0.643692 0.130161 0.568830 Se\n0.130162 0.643692 0.431170 Se\n",
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"volume": 432.3720442257705,
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"formula_full": "Ba2 Cu4 Sn2 Se8",
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{
"id": "jvasp-35165",
"created_at": "2022-09-04T14:37:31.240607Z",
"updated_at": "2022-09-04T14:37:31.240647Z",
"structure_string": "Li4 P2 N2 O4\n1.0\n0.000000 0.000000 -4.724073\n-4.515835 -2.695217 0.000000\n-4.515835 2.695217 0.000000\nLi P N O\n4 2 2 4\ndirect\n0.497804 0.007965 0.325193 Li\n0.497804 0.674808 0.992036 Li\n0.997804 0.992036 0.674808 Li\n0.997804 0.325193 0.007965 Li\n0.500243 0.344375 0.655626 P\n0.000243 0.655626 0.344375 P\n0.656098 0.615624 0.384377 N\n0.156098 0.384377 0.615624 N\n0.583525 0.332464 0.948406 O\n0.583525 0.051595 0.667537 O\n0.083525 0.667537 0.051595 O\n0.083525 0.948406 0.332464 O\n",
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{
"id": "jvasp-54828",
"created_at": "2022-09-04T14:37:31.217496Z",
"updated_at": "2022-09-04T14:37:31.217513Z",
"structure_string": "Li4 Ca4 Ga4 N8\n1.0\n0.000000 5.794493 -0.005911\n6.931587 0.000000 0.000000\n0.000000 -0.001405 -5.907588\nLi Ca Ga N\n4 4 4 8\ndirect\n0.632941 0.105177 0.588925 Li\n0.367058 0.894823 0.411075 Li\n0.632942 0.394823 0.088925 Li\n0.367057 0.605177 0.911075 Li\n0.021610 0.626998 0.243159 Ca\n0.978389 0.373003 0.756841 Ca\n0.021609 0.873003 0.743159 Ca\n0.978390 0.126998 0.256841 Ca\n0.623940 0.859534 0.080070 Ga\n0.623939 0.640466 0.580070 Ga\n0.376059 0.140466 0.919930 Ga\n0.376059 0.359534 0.419930 Ga\n0.259954 0.135627 0.595658 N\n0.740044 0.635627 0.904342 N\n0.722842 0.111994 0.928265 N\n0.740045 0.864374 0.404342 N\n0.722842 0.388006 0.428265 N\n0.277157 0.888006 0.071735 N\n0.277157 0.611994 0.571735 N\n0.259954 0.364374 0.095658 N\n",
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"formula_full": "Li4 Ca4 Ga4 N8",
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{
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"created_at": "2022-09-04T14:37:31.208871Z",
"updated_at": "2022-09-04T14:37:31.208904Z",
"structure_string": "Re1 H8 N2 Cl6\n1.0\n4.919163 4.919163 -0.000000\n-0.000000 4.919163 4.919163\n4.919163 -0.000000 4.919163\nRe H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Re\n0.310846 0.067461 0.310846 H\n0.310846 0.310846 0.067461 H\n0.067461 0.310846 0.310846 H\n0.310846 0.310846 0.310846 H\n0.689153 0.932539 0.689153 H\n0.689153 0.689153 0.932539 H\n0.932539 0.689153 0.689153 H\n0.689153 0.689153 0.689153 H\n0.749999 0.749999 0.749999 N\n0.250000 0.250000 0.250000 N\n0.758221 0.758221 0.241778 Cl\n0.241778 0.758221 0.758221 Cl\n0.241778 0.241778 0.758221 Cl\n0.241778 0.758221 0.241778 Cl\n0.758221 0.241778 0.241778 Cl\n0.758221 0.241778 0.758221 Cl\n",
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{
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"created_at": "2022-09-04T14:37:16.183202Z",
"updated_at": "2022-09-04T14:37:16.183230Z",
"structure_string": "V1 Ga1 Fe1 Co1\n1.0\n-2.864803 -2.864803 -0.000000\n-2.864803 -0.000000 -2.864803\n0.000000 -2.864803 -2.864803\nV Ga Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Ga\n0.749999 0.749999 0.749999 Fe\n0.250000 0.250000 0.250000 Co\n",
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{
"id": "jvasp-49675",
"created_at": "2022-09-04T14:37:16.178274Z",
"updated_at": "2022-09-04T14:37:16.178301Z",
"structure_string": "Mg4 Co2 Sb2 O12\n1.0\n0.000000 5.041459 -0.019794\n7.575420 0.000000 0.000000\n0.000000 -0.047932 -5.274059\nMg Co Sb O\n4 2 2 12\ndirect\n0.478588 0.750000 0.419203 Mg\n0.521413 0.250000 0.580796 Mg\n0.019400 0.750000 0.950798 Mg\n-0.019400 0.250000 0.049202 Mg\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.319963 0.573025 0.693051 O\n0.635575 0.750000 0.064658 O\n0.680037 0.073025 0.306949 O\n0.139739 0.250000 0.433138 O\n0.191621 0.926733 0.189502 O\n0.808380 0.073267 0.810498 O\n0.191621 0.573267 0.189502 O\n0.319963 0.926975 0.693051 O\n0.860262 0.750000 0.566862 O\n0.680037 0.426975 0.306949 O\n0.808380 0.426733 0.810498 O\n0.364426 0.250000 0.935341 O\n",
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"spacegroup": 11
},
{
"id": "jvasp-21351",
"created_at": "2022-09-04T14:37:09.946127Z",
"updated_at": "2022-09-04T14:37:09.946149Z",
"structure_string": "Mn2 Zn2 Si4 O12\n1.0\n5.239972 0.149838 1.241348\n1.512562 6.649679 0.467137\n0.200862 -0.191731 6.829875\nMn Zn Si O\n2 2 4 12\ndirect\n0.250000 0.106587 0.893408 Mn\n0.749999 0.893410 0.106586 Mn\n0.749995 0.235550 0.764449 Zn\n0.249996 0.764449 0.235551 Zn\n0.223683 0.221428 0.387519 Si\n0.276317 0.612481 0.778575 Si\n0.723683 0.387519 0.221428 Si\n0.776318 0.778575 0.612481 Si\n0.657360 0.959895 0.787653 O\n0.842639 0.212350 0.040102 O\n0.618750 0.617215 0.146303 O\n0.881242 0.853706 0.382788 O\n0.381242 0.382787 0.853704 O\n0.033403 0.617588 0.670567 O\n0.966602 0.382418 0.329428 O\n0.533404 0.670567 0.617589 O\n0.342638 0.040102 0.212350 O\n0.466603 0.329428 0.382417 O\n0.118751 0.146302 0.617214 O\n0.157361 0.787654 0.959894 O\n",
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}
]
}