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{
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"structure_string": "Na6 Ga2 P4 H4 O18\n1.0\n7.677393 3.590018 -0.867649\n-7.677393 3.590018 0.867649\n0.020146 -0.000000 7.036580\nNa Ga P H O\n6 2 4 4 18\ndirect\n0.234250 0.234250 -0.000000 Na\n0.765750 0.765750 0.000000 Na\n0.386679 0.613322 0.288456 Na\n0.613322 0.386679 0.711544 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 -0.000000 Ga\n0.881474 0.118527 0.300773 P\n0.118527 0.881473 0.699227 P\n0.619271 0.380730 0.226740 P\n0.380730 0.619271 0.773261 P\n0.942331 0.057670 0.611930 H\n0.057670 0.942331 0.388070 H\n0.812252 0.187749 0.813792 H\n0.187749 0.812251 0.186208 H\n0.651691 0.991252 0.237879 O\n0.116541 0.883459 0.470315 O\n0.883459 0.116541 0.529685 O\n0.026561 0.973440 0.760958 O\n0.973440 0.026560 0.239042 O\n0.348310 0.008748 0.762121 O\n0.991253 0.651691 0.762121 O\n0.008748 0.348309 0.237879 O\n0.520466 0.479535 0.219802 O\n0.176380 0.467604 0.886061 O\n0.467604 0.176380 0.113939 O\n0.823621 0.532397 0.113939 O\n0.332929 0.667071 0.571232 O\n0.667071 0.332929 0.428768 O\n0.479535 0.520466 0.780199 O\n0.759471 0.240529 0.878970 O\n0.532397 0.823620 0.886061 O\n0.240530 0.759471 0.121030 O\n",
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{
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{
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"created_at": "2022-09-04T14:35:52.588779Z",
"updated_at": "2022-09-04T14:35:52.588809Z",
"structure_string": "Li3 V1 Cr1 P4 O14\n1.0\n4.942688 -0.007049 0.022689\n-2.258042 6.635253 -0.010769\n-0.021402 -0.078883 8.180230\nLi V Cr P O\n3 1 1 4 14\ndirect\n0.829131 0.341626 0.137896 Li\n0.284692 0.092379 0.335758 Li\n0.167264 0.661842 0.648065 Li\n0.793840 0.277505 0.506680 V\n0.216066 0.727485 0.995185 Cr\n0.596348 0.477959 0.823477 P\n0.797105 0.913662 0.206607 P\n0.210744 0.082384 0.717254 P\n0.394673 0.522671 0.316375 P\n0.196828 0.497371 0.462993 O\n0.234780 0.512102 0.154853 O\n0.381753 0.593897 0.822596 O\n0.613603 0.912981 0.059327 O\n0.621678 0.745639 0.336620 O\n0.417798 0.241374 0.845943 O\n0.799113 0.525551 0.970498 O\n0.562530 0.371183 0.313060 O\n0.753526 0.499619 0.660156 O\n0.139444 0.879961 0.803198 O\n0.876632 0.113389 0.304280 O\n0.952288 0.147123 0.685081 O\n0.383126 0.080125 0.559295 O\n0.082668 0.877266 0.173699 O\n",
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{
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"updated_at": "2022-09-04T14:36:00.205758Z",
"structure_string": "Li8 Be6 As6 Cl2 O24\n1.0\n8.280110 0.000000 -0.000000\n0.000000 8.280110 0.000000\n0.000000 0.000000 8.280110\nLi Be As Cl O\n8 6 6 2 24\ndirect\n0.169530 0.169530 0.169530 Li\n0.830470 0.830470 0.169530 Li\n0.830470 0.169530 0.830470 Li\n0.169530 0.830470 0.830470 Li\n0.669530 0.669530 0.669530 Li\n0.330470 0.330470 0.669530 Li\n0.669530 0.330470 0.330470 Li\n0.330470 0.669530 0.330470 Li\n0.000000 0.500000 0.750000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.750000 0.000000 Be\n0.250000 0.000000 0.500000 Be\n0.750000 0.000000 0.500000 Be\n0.500000 0.250000 0.000000 Be\n0.500000 0.000000 0.250000 As\n0.500000 0.000000 0.750000 As\n0.000000 0.750000 0.500000 As\n0.000000 0.250000 0.500000 As\n0.750000 0.500000 0.000000 As\n0.250000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.641448 0.097586 0.365924 O\n0.641448 0.902414 0.634076 O\n0.634076 0.358552 0.097586 O\n0.365924 0.358552 0.902414 O\n0.365924 0.641448 0.097586 O\n0.634076 0.641448 0.902414 O\n0.097586 0.634076 0.358552 O\n0.902414 0.365924 0.358552 O\n0.097586 0.365924 0.641448 O\n0.902414 0.634076 0.641448 O\n0.597586 0.858552 0.134076 O\n0.134076 0.402414 0.141448 O\n0.597586 0.141448 0.865924 O\n0.402414 0.141448 0.134076 O\n0.858552 0.134076 0.597586 O\n0.858552 0.865924 0.402414 O\n0.141448 0.865924 0.597586 O\n0.141448 0.134076 0.402414 O\n0.134076 0.597586 0.858552 O\n0.865924 0.402414 0.858552 O\n0.865924 0.597586 0.141448 O\n0.358552 0.902414 0.365924 O\n0.402414 0.858552 0.865924 O\n0.358552 0.097586 0.634076 O\n",
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{
"id": "jvasp-85793",
"created_at": "2022-09-04T14:35:59.729372Z",
"updated_at": "2022-09-04T14:35:59.729401Z",
"structure_string": "Tl2 Cu2 H2 Se2 O10\n1.0\n9.088021 0.000000 -0.707803\n0.000000 5.967415 0.000000\n-0.017089 0.000000 4.589825\nTl Cu H Se O\n2 2 2 2 10\ndirect\n0.611660 0.250000 0.884377 Tl\n0.388340 0.750001 0.115624 Tl\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.901373 0.250000 0.590654 H\n0.098627 0.750001 0.409347 H\n0.233582 0.250000 0.511951 Se\n0.766418 0.750001 0.488050 Se\n0.618556 0.750001 0.677496 O\n0.381444 0.250000 0.322505 O\n0.221572 0.016827 0.707784 O\n0.778427 0.516828 0.292218 O\n0.898346 0.250000 0.805195 O\n0.221572 0.483173 0.707784 O\n0.101653 0.750001 0.194807 O\n0.072806 0.250000 0.274775 O\n0.778427 0.983174 0.292218 O\n0.927193 0.750001 0.725227 O\n",
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{
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"created_at": "2022-09-04T14:35:56.654605Z",
"updated_at": "2022-09-04T14:35:56.654631Z",
"structure_string": "K16 Ge4 H16 N8 O12\n1.0\n10.501962 0.000000 -3.000044\n0.000000 6.400803 0.000000\n0.029986 0.000000 12.162056\nK Ge H N O\n16 4 16 8 12\ndirect\n0.637700 0.387020 0.613620 K\n0.198961 0.112160 0.326438 K\n0.801039 0.612160 0.173562 K\n0.198961 0.387840 0.826438 K\n0.855164 0.181606 0.401052 K\n0.144836 0.681606 0.098948 K\n0.144836 0.818394 0.598949 K\n0.855164 0.318394 0.901052 K\n0.801039 0.887839 0.673563 K\n0.485673 0.621808 0.147184 K\n0.485673 0.878191 0.647184 K\n0.514327 0.378192 0.852817 K\n0.637700 0.112980 0.113620 K\n0.362300 0.612979 0.386381 K\n0.362300 0.887020 0.886381 K\n0.514327 0.121808 0.352817 K\n0.300705 0.191431 0.101067 Ge\n0.699295 0.691431 0.398933 Ge\n0.300705 0.308569 0.601067 Ge\n0.699295 0.808569 0.898934 Ge\n0.014776 0.812937 0.319532 H\n0.935564 0.080221 0.197200 H\n0.064436 0.580221 0.302801 H\n0.064436 0.919778 0.802801 H\n0.935565 0.419778 0.697200 H\n0.985224 0.187062 0.680469 H\n0.014776 0.687062 0.819532 H\n0.985224 0.312938 0.180469 H\n0.109103 0.052365 0.959457 H\n0.890898 0.552365 0.540544 H\n0.890897 0.947635 0.040544 H\n0.109103 0.447635 0.459457 H\n0.066852 0.181237 0.060745 H\n0.933148 0.681237 0.439255 H\n0.933148 0.818763 0.939255 H\n0.066852 0.318763 0.560746 H\n0.903433 0.222917 0.160856 N\n0.096567 0.777083 0.839145 N\n0.903433 0.277083 0.660856 N\n0.096567 0.722917 0.339144 N\n0.874653 0.689372 0.493164 N\n0.874653 0.810627 0.993165 N\n0.125347 0.310628 0.506836 N\n0.125347 0.189372 0.006836 N\n0.340248 0.557657 0.666272 O\n0.394764 0.263618 0.008356 O\n0.605236 0.763618 0.491644 O\n0.605236 0.736381 0.991645 O\n0.394765 0.236382 0.508356 O\n0.301749 0.382991 0.206676 O\n0.698251 0.882990 0.293324 O\n0.698251 0.617009 0.793325 O\n0.301749 0.117009 0.706676 O\n0.659752 0.442343 0.333728 O\n0.340248 0.942342 0.166272 O\n0.659752 0.057657 0.833729 O\n",
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"created_at": "2022-09-04T14:35:59.569841Z",
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"structure_string": "Pr2 P2 H10 C2 O14\n1.0\n6.699871 0.063684 -0.503124\n-0.272937 6.667030 -2.412910\n0.118396 0.048689 7.501889\nPr P H C O\n2 2 10 2 14\ndirect\n0.133050 0.228159 0.941345 Pr\n0.866950 0.771841 0.058655 Pr\n0.670042 0.251533 0.018074 P\n0.329958 0.748466 0.981926 P\n0.561877 0.164676 0.438712 H\n0.438123 0.835323 0.561289 H\n0.712962 0.665670 0.619891 H\n0.287038 0.334329 0.380109 H\n0.833978 0.479843 0.655761 H\n0.606324 0.280214 0.200249 H\n0.166022 0.520157 0.344240 H\n0.469644 0.242174 0.637780 H\n0.393675 0.719785 0.799751 H\n0.530356 0.757825 0.362220 H\n0.934533 0.089078 0.498265 C\n0.065467 0.910921 0.501735 C\n0.817253 0.425334 0.034711 O\n0.823859 0.066994 0.350458 O\n0.176141 0.933005 0.649543 O\n0.443358 0.227582 0.502742 O\n0.799258 0.622419 0.712129 O\n0.200742 0.377581 0.287872 O\n0.203407 0.939468 0.043159 O\n0.483828 0.239554 0.887653 O\n0.796593 0.060531 0.956842 O\n0.947289 0.243523 0.644964 O\n0.516172 0.760446 0.112348 O\n0.182747 0.574666 0.965289 O\n0.556642 0.772417 0.497258 O\n0.052711 0.756476 0.355036 O\n",
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{
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"structure_string": "Li4 Ti3 Fe3 Ni2 O16\n1.0\n5.720309 -0.025324 -0.055332\n2.833907 4.969024 -0.054619\n-0.014987 -0.011580 9.482227\nLi Ti Fe Ni O\n4 3 3 2 16\ndirect\n0.325269 0.325232 0.106699 Li\n0.013792 0.013953 0.005002 Li\n0.013180 0.013278 0.501491 Li\n0.659873 0.659792 0.602082 Li\n0.164598 0.661224 0.785234 Ti\n0.661123 0.164242 0.785251 Ti\n0.833374 0.833352 0.286411 Ti\n0.343830 0.824601 0.287029 Fe\n0.824595 0.343826 0.287023 Fe\n0.170703 0.170971 0.788059 Fe\n0.332838 0.332886 0.508971 Ni\n0.666533 0.666498 0.015300 Ni\n0.839985 0.840009 0.900350 O\n0.328165 0.843994 0.895820 O\n0.664891 0.664927 0.396878 O\n0.956828 0.511137 0.163362 O\n0.511196 0.956786 0.163366 O\n0.163298 0.163331 0.388051 O\n0.471938 0.030576 0.663545 O\n0.478525 0.478504 0.661792 O\n0.678351 0.167410 0.397862 O\n0.005649 0.005590 0.189069 O\n0.001614 0.001715 0.684984 O\n0.334704 0.334853 0.900870 O\n0.513047 0.512994 0.170424 O\n0.167371 0.678392 0.397869 O\n0.030594 0.471977 0.663567 O\n0.843847 0.328247 0.895805 O\n",
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"created_at": "2022-09-04T14:35:48.839427Z",
"updated_at": "2022-09-04T14:35:48.839440Z",
"structure_string": "Sr2 Cu2 Ni1 S2 O2\n1.0\n3.797524 0.000000 -0.768029\n-0.155330 3.794347 -0.768029\n-0.004687 -0.004883 9.749273\nSr Cu Ni S O\n2 2 1 2 2\ndirect\n0.591103 0.591103 0.182205 Sr\n0.408895 0.408897 0.817794 Sr\n0.250000 0.750002 0.500000 Cu\n0.750000 0.250001 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n0.827426 0.827428 0.654852 S\n0.172574 0.172575 0.345149 S\n0.499999 -0.000000 -0.000000 O\n0.999998 0.500001 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:36:00.612274Z",
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"structure_string": "Cd1 Hg1 Se4 C4 N4\n1.0\n4.201857 0.001945 1.150782\n2.104255 8.342248 0.576433\n-0.098552 0.001100 8.621562\nCd Hg Se C N\n1 1 4 4 4\ndirect\n0.750145 0.499890 0.499744 Cd\n-0.000040 -0.000000 0.000049 Hg\n0.466089 0.007490 0.719127 Se\n0.816252 0.718865 0.992819 Se\n0.526563 0.281075 0.007494 Se\n0.190702 0.992791 0.281324 Se\n0.227061 0.184647 0.643139 C\n0.130642 0.643182 0.815338 C\n0.588313 0.356891 0.184632 C\n0.053986 0.815346 0.356867 C\n0.074761 0.300424 0.593333 N\n0.332260 0.593507 0.699353 N\n0.624824 0.406525 0.300415 N\n0.968458 0.699365 0.406357 N\n",
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"volume_molar": 13.038870292709955,
"formula_full": "Cd1 Hg1 Se4 C4 N4",
"formula_reduced": "CdHgC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
"energy_above_hull": 4.147023629761905,
"spacegroup": 82
},
{
"id": "jvasp-86518",
"created_at": "2022-09-04T14:36:00.005456Z",
"updated_at": "2022-09-04T14:36:00.005493Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n5.995790 0.083509 -1.465510\n-1.492728 6.129076 -3.152932\n0.007715 0.003278 7.374639\nK C Br N O\n2 2 2 4 8\ndirect\n0.328022 0.278892 0.127350 K\n0.671977 0.721109 0.872650 K\n0.952559 0.243085 0.537849 C\n0.047441 0.756917 0.462152 C\n0.796815 0.203473 0.711292 Br\n0.203184 0.796528 0.288709 Br\n0.822474 0.638335 0.369422 N\n0.177525 0.361666 0.630578 N\n0.834137 0.158926 0.323753 N\n0.165862 0.841075 0.676248 N\n0.272900 0.421441 0.825464 O\n0.714947 0.587805 0.473432 O\n0.727099 0.578560 0.174537 O\n0.371862 0.945516 0.741801 O\n0.628137 0.054485 0.258199 O\n0.285052 0.412196 0.526569 O\n0.924616 0.179103 0.194245 O\n0.075383 0.820898 0.805756 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-K-N-O",
"density": 2.7224506667368464,
"density_atomic": 0.06616096482719261,
"volume": 272.06374706013776,
"volume_molar": 9.102256558273254,
"formula_full": "K2 C2 Br2 N4 O8",
"formula_reduced": "KCBr(NO2)2",
"formula_anonymous": "ABCD2E4",
"energy_above_hull": 3.234801400555555,
"spacegroup": 2
},
{
"id": "jvasp-97841",
"created_at": "2022-09-04T14:35:57.407386Z",
"updated_at": "2022-09-04T14:35:57.407414Z",
"structure_string": "Sr4 Cr2 Cu2 S2 O6\n1.0\n3.903644 0.000000 -0.000000\n-0.000000 3.903644 0.000000\n0.000000 -0.000000 15.496598\nSr Cr Cu S O\n4 2 2 2 6\ndirect\n0.749999 0.749999 0.184412 Sr\n0.250000 0.250000 0.815588 Sr\n0.749999 0.749999 0.411719 Sr\n0.250000 0.250000 0.588281 Sr\n0.250000 0.250000 0.307901 Cr\n0.749999 0.749999 0.692099 Cr\n0.250000 0.749999 0.000000 Cu\n0.749999 0.250000 0.000000 Cu\n0.749999 0.749999 0.907049 S\n0.250000 0.250000 0.092952 S\n0.749999 0.749999 0.570302 O\n0.250000 0.250000 0.429698 O\n0.250000 0.749999 0.711302 O\n0.250000 0.749999 0.288699 O\n0.749999 0.250000 0.288699 O\n0.749999 0.250000 0.711302 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Cr",
"Cu",
"S",
"O"
],
"chemical_system": "Cr-Cu-O-S-Sr",
"density": 5.215489750549483,
"density_atomic": 0.06775528970382065,
"volume": 236.14392425950732,
"volume_molar": 8.888074696934574,
"formula_full": "Sr4 Cr2 Cu2 S2 O6",
"formula_reduced": "Sr2CrCuSO3",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 1.5233488712500003,
"spacegroup": 129
}
]
}