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{
"id": "jvasp-95270",
"created_at": "2022-09-04T14:36:16.268388Z",
"updated_at": "2022-09-04T14:36:16.268404Z",
"structure_string": "Mg4 Al4 B4 O16\n1.0\n4.359985 0.000000 0.000000\n0.000000 5.716348 0.000000\n0.000000 0.000000 9.922780\nMg Al B O\n4 4 4 16\ndirect\n0.014063 0.750000 0.723959 Mg\n0.514064 0.250000 0.776041 Mg\n0.985938 0.250000 0.276041 Mg\n0.485937 0.750000 0.223959 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500001 0.500000 0.500000 Al\n0.500001 0.000000 0.500000 Al\n0.089708 0.250000 0.587885 B\n0.910293 0.750000 0.412115 B\n0.410293 0.250000 0.087885 B\n0.589708 0.750000 0.912115 B\n0.233895 0.461059 0.649287 O\n0.766106 0.538941 0.350713 O\n0.266105 0.461059 0.149287 O\n0.233895 0.038941 0.649287 O\n0.754931 0.750000 0.055791 O\n0.266105 0.038941 0.149287 O\n0.254930 0.250000 0.444209 O\n0.745071 0.750000 0.555791 O\n0.241104 0.750000 0.418976 O\n0.741105 0.250000 0.081024 O\n0.733896 0.961059 0.850713 O\n0.258896 0.750000 0.918976 O\n0.733896 0.538941 0.850713 O\n0.766106 0.961059 0.350713 O\n0.245070 0.250000 0.944209 O\n0.758897 0.250000 0.581024 O\n",
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{
"id": "jvasp-46983",
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"structure_string": "Li3 Co2 O2 F3\n1.0\n-0.000000 -2.059491 -2.059491\n-0.000000 2.059491 -2.059491\n10.410644 -2.059491 0.000000\nLi Co O F\n3 2 2 3\ndirect\n0.004060 0.995940 0.991881 Li\n0.195940 0.804059 0.608118 Li\n0.600000 0.400000 0.800000 Li\n0.395386 0.604613 0.209227 Co\n0.804613 0.195386 0.390773 Co\n0.905154 0.094845 0.189689 O\n0.294845 0.705154 0.410311 O\n0.505375 0.494624 0.989248 F\n0.694624 0.305375 0.610751 F\n0.100000 0.900000 0.800000 F\n",
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"formula_full": "Li3 Co2 O2 F3",
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{
"id": "jvasp-116867",
"created_at": "2022-09-04T14:38:45.402311Z",
"updated_at": "2022-09-04T14:38:45.402328Z",
"structure_string": "Li4 Mn2 Ni3 O10\n1.0\n4.701397 0.045974 -1.607255\n-1.326590 4.769151 -1.063739\n-0.016558 -0.115861 7.504504\nLi Mn Ni O\n4 2 3 10\ndirect\n0.087736 0.767478 0.591129 Li\n0.691732 0.595891 0.217482 Li\n0.308268 0.404108 0.782516 Li\n0.912264 0.232521 0.408869 Li\n0.295789 0.898048 0.308006 Mn\n0.704210 0.101951 0.691993 Mn\n0.500000 -0.000000 -0.000000 Ni\n0.896937 0.695129 0.896581 Ni\n0.103063 0.304870 0.103417 Ni\n0.712149 0.327065 0.946898 O\n0.464114 0.220161 0.232554 O\n0.898539 0.437939 0.669633 O\n0.101461 0.562060 0.330366 O\n0.913026 0.932913 0.143642 O\n0.287851 0.672934 0.053101 O\n0.687618 0.890872 0.450476 O\n0.312382 0.109127 0.549523 O\n0.535886 0.779837 0.767444 O\n0.086974 0.067085 0.856356 O\n",
"nsites": 19,
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"elements": [
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],
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{
"id": "jvasp-91579",
"created_at": "2022-09-04T14:36:21.737889Z",
"updated_at": "2022-09-04T14:36:21.737914Z",
"structure_string": "Nb1 Ni3 H2 C2\n1.0\n4.298933 0.000000 0.000000\n0.000000 4.298933 0.000000\n-2.149467 -2.149467 3.822156\nNb Ni H C\n1 3 2 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.250000 0.749999 0.500001 Ni\n0.749999 0.250000 0.500001 Ni\n0.500000 0.500000 0.000000 Ni\n0.743409 0.743409 0.486821 H\n0.256590 0.256590 0.513180 H\n0.000000 0.500000 0.000000 C\n0.500000 0.000000 0.000000 C\n",
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"formula_full": "Nb1 Ni3 H2 C2",
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{
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"created_at": "2022-09-04T14:37:50.994418Z",
"updated_at": "2022-09-04T14:37:50.994435Z",
"structure_string": "Li4 Fe2 O4 F2\n1.0\n2.598768 4.300299 -0.018663\n-2.598768 4.300299 0.018663\n-2.024105 0.000000 4.754756\nLi Fe O F\n4 2 4 2\ndirect\n0.253060 0.245517 0.746103 Li\n0.564416 0.598480 0.770447 Li\n0.401519 0.435585 0.270447 Li\n0.754483 0.746941 0.246103 Li\n0.931157 0.865572 0.746524 Fe\n0.134428 0.068844 0.246524 Fe\n0.152082 0.706455 0.493969 O\n0.293546 0.847917 0.993969 O\n0.004421 0.484852 0.006258 O\n0.515149 -0.004422 0.506259 O\n0.663359 0.167612 0.986700 F\n0.832388 0.336642 0.486700 F\n",
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"formula_full": "Li4 Fe2 O4 F2",
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{
"id": "jvasp-114694",
"created_at": "2022-09-04T14:38:42.740808Z",
"updated_at": "2022-09-04T14:38:42.740834Z",
"structure_string": "Zn1 H1 C2\n1.0\n3.035866 -0.000000 -0.000000\n-0.000000 3.035866 -0.000000\n-0.000000 -0.000000 3.831722\nZn H C\n1 1 2\ndirect\n0.500001 0.500001 0.383968 Zn\n0.000000 0.000000 0.015637 H\n0.000000 0.000000 0.732290 C\n0.500001 0.500001 0.878104 C\n",
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"spacegroup": 99
},
{
"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-43063",
"created_at": "2022-09-04T14:36:15.149298Z",
"updated_at": "2022-09-04T14:36:15.149323Z",
"structure_string": "Li3 Ti1 Ni2 O6\n1.0\n15.226693 -0.112015 -0.068512\n9.301055 2.727444 -0.041324\n9.301055 1.205525 2.446910\nLi Ti Ni O\n3 1 2 6\ndirect\n0.166667 0.500000 0.500001 Li\n0.490528 0.501327 0.501327 Li\n0.842804 0.498675 0.498675 Li\n0.666666 0.000001 0.000001 Ti\n0.995773 0.003743 0.003743 Ni\n0.337559 0.996258 0.996259 Ni\n0.257739 0.249947 0.249948 O\n0.568765 0.267116 0.267116 O\n0.075594 0.750053 0.750054 O\n0.887191 0.275158 0.275158 O\n0.446140 0.724844 0.724845 O\n0.764565 0.732885 0.732886 O\n",
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"formula_full": "Li3 Ti1 Ni2 O6",
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{
"id": "jvasp-9606",
"created_at": "2022-09-04T14:38:15.841161Z",
"updated_at": "2022-09-04T14:38:15.841174Z",
"structure_string": "Li8 Sn1 O6\n1.0\n4.875259 0.007129 3.516728\n1.803302 4.529492 3.516728\n0.010495 0.007129 6.011274\nLi Sn O\n8 1 6\ndirect\n0.494831 0.100937 0.766227 Li\n0.766227 0.494831 0.100938 Li\n0.100936 0.766227 0.494832 Li\n0.505168 0.899063 0.233774 Li\n0.233772 0.505169 0.899063 Li\n0.899062 0.233773 0.505169 Li\n0.345572 0.345572 0.345572 Li\n0.654427 0.654428 0.654428 Li\n0.000000 0.000000 0.000000 Sn\n0.236585 0.905604 0.612609 O\n0.387391 0.763414 0.094396 O\n0.094395 0.387391 0.763415 O\n0.763414 0.094396 0.387391 O\n0.612608 0.236586 0.905605 O\n0.905604 0.612609 0.236586 O\n",
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{
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"updated_at": "2022-09-04T14:36:59.664582Z",
"structure_string": "H8 C12\n1.0\n3.694712 -0.071368 -0.376541\n-1.048974 6.779705 -1.848566\n-0.261401 0.030618 7.089037\nH C\n8 12\ndirect\n0.071935 0.507946 0.634156 H\n0.225833 0.037636 0.165939 H\n0.012413 0.457298 0.312867 H\n0.858514 0.927603 0.781075 H\n0.726747 0.175490 0.029253 H\n0.572895 0.644006 0.499269 H\n0.357596 0.789736 0.917748 H\n0.511443 0.321229 0.447747 H\n0.370721 0.012002 0.299091 C\n0.051960 0.496403 0.782731 C\n0.706909 0.147731 0.637760 C\n0.206951 0.646870 0.138630 C\n0.377434 0.817503 0.309254 C\n0.552517 0.792254 0.487554 C\n0.713622 0.953232 0.647922 C\n0.032371 0.468833 0.164287 C\n0.213126 0.656764 0.943709 C\n0.871214 0.308467 0.003305 C\n0.877390 0.318361 0.808386 C\n0.531819 0.172983 0.459463 C\n",
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{
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"created_at": "2022-09-04T14:38:43.178617Z",
"updated_at": "2022-09-04T14:38:43.178642Z",
"structure_string": "Al1 B1 O2\n1.0\n3.001490 0.000000 0.000000\n0.000000 3.001490 0.000000\n0.000000 -0.000000 3.919505\nAl B O\n1 1 2\ndirect\n0.500000 0.500000 0.567392 Al\n0.000000 0.000000 0.018907 B\n0.000000 0.000000 0.378107 O\n0.500000 0.500000 0.045592 O\n",
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},
{
"id": "jvasp-101929",
"created_at": "2022-09-04T14:36:59.692174Z",
"updated_at": "2022-09-04T14:36:59.692190Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.479431 0.005390 -1.469866\n-0.898322 5.739765 -1.211303\n-0.073454 -0.226381 6.948934\nMg H C O\n2 4 6 8\ndirect\n0.539692 0.493803 0.180762 Mg\n0.039691 -0.006199 0.180760 Mg\n0.451501 0.183643 0.673687 H\n0.951501 0.683650 0.673689 H\n0.625599 0.459766 0.701974 H\n0.125606 0.959770 0.701976 H\n0.167782 0.777214 0.685223 C\n0.667781 0.277211 0.685221 C\n0.412525 0.784411 0.890462 C\n0.209176 0.707957 0.473518 C\n0.709176 0.207956 0.473515 C\n0.912523 0.284410 0.890461 C\n0.470815 0.208733 0.314174 O\n0.956364 0.168527 0.452124 O\n0.456367 0.668532 0.452127 O\n0.827787 0.274887 0.047460 O\n0.689960 0.804500 0.908964 O\n0.189963 0.304508 0.908963 O\n0.327788 0.774893 0.047464 O\n0.970817 0.708729 0.314175 O\n",
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}
]
}