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{
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"structure_string": "Mg6 B2 H4 O10 F2\n1.0\n0.000000 8.985238 0.016138\n3.140403 0.000000 0.000000\n0.000000 -4.452039 -7.824499\nMg B H O F\n6 2 4 10 2\ndirect\n0.972565 0.500000 0.341679 Mg\n0.665224 0.500000 0.625470 Mg\n0.629347 0.000000 0.967716 Mg\n0.374258 0.500000 0.031966 Mg\n0.348672 0.000000 0.376730 Mg\n0.038311 0.000000 0.660193 Mg\n0.672717 0.000000 0.334414 B\n0.338553 0.500000 0.668676 B\n0.134428 0.000000 0.964063 H\n0.014166 0.000000 0.168175 H\n0.853541 0.500000 0.002039 H\n0.177243 0.500000 0.159078 H\n0.849781 0.000000 0.399561 O\n0.609623 0.000000 0.448890 O\n0.802728 0.500000 0.076014 O\n0.562122 0.000000 0.158309 O\n0.301487 0.500000 0.210781 O\n0.449899 0.500000 0.845410 O\n0.206080 0.000000 0.911051 O\n0.406888 0.500000 0.559357 O\n0.161231 0.500000 0.602445 O\n0.091161 0.000000 0.291587 O\n0.911671 0.500000 0.697799 F\n0.708306 0.000000 0.788593 F\n",
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"structure_string": "Na6 Sr2 P2 C2 O14\n1.0\n0.000000 5.181298 -0.034879\n7.187751 0.000000 0.000000\n0.000000 -0.010732 -9.416352\nNa Sr P C O\n6 2 2 2 14\ndirect\n0.236735 0.750000 0.080319 Na\n0.760153 -0.001053 0.239969 Na\n0.760153 0.501053 0.239969 Na\n0.239848 0.498947 0.760031 Na\n0.239848 0.001053 0.760031 Na\n0.763265 0.250000 0.919681 Na\n0.238056 0.250000 0.383882 Sr\n0.761945 0.750000 0.616118 Sr\n0.701116 0.250000 0.607464 P\n0.298885 0.750000 0.392536 P\n0.261864 0.250000 0.064538 C\n0.738137 0.750000 0.935462 C\n0.528347 0.750000 0.859506 O\n0.815565 0.076639 0.681962 O\n0.815565 0.423361 0.681962 O\n0.403183 0.250000 0.625724 O\n0.243003 0.750000 0.556731 O\n0.756998 0.250000 0.443269 O\n0.721075 0.750000 0.072887 O\n0.184436 0.576639 0.318038 O\n0.184436 0.923361 0.318038 O\n0.471654 0.250000 0.140494 O\n0.035792 0.250000 0.125685 O\n0.964209 0.750000 0.874315 O\n0.596818 0.750000 0.374276 O\n0.278926 0.250000 0.927112 O\n",
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{
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"structure_string": "Ba4 Ho2 B4 Cl2 O12\n1.0\n0.000000 6.450659 0.035430\n5.335652 0.000000 0.000000\n0.000000 -1.238916 -11.230040\nBa Ho B Cl O\n4 2 4 2 12\ndirect\n0.908359 0.250000 0.294846 Ba\n0.658772 0.250000 0.925542 Ba\n0.341228 0.750000 0.074458 Ba\n0.091641 0.750000 0.705154 Ba\n0.652332 0.250000 0.586072 Ho\n0.347667 0.750000 0.413928 Ho\n0.789661 0.750000 0.427623 B\n0.623003 0.750000 0.773085 B\n0.376997 0.250000 0.226915 B\n0.210339 0.250000 0.572377 B\n0.149002 0.250000 0.912801 Cl\n0.850998 0.750000 0.087199 Cl\n0.707843 0.972223 0.736124 O\n0.292157 0.472224 0.263876 O\n0.674529 0.530758 0.435040 O\n0.325470 0.469241 0.564960 O\n0.475761 0.750000 0.852745 O\n0.674529 0.969241 0.435040 O\n0.325470 0.030758 0.564960 O\n0.524238 0.250000 0.147255 O\n0.993247 0.750000 0.407121 O\n0.292157 0.027776 0.263876 O\n0.006753 0.250000 0.592879 O\n0.707843 0.527776 0.736124 O\n",
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{
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"updated_at": "2022-09-04T14:36:11.469352Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n5.994702 0.084599 -1.465926\n-1.491209 6.126778 -3.152767\n0.007444 0.003866 7.375603\nK C Br N O\n2 2 2 4 8\ndirect\n0.327966 0.278909 0.127384 K\n0.672033 0.721092 0.872615 K\n0.952538 0.243067 0.537866 C\n0.047461 0.756934 0.462133 C\n0.796733 0.203491 0.711265 Br\n0.203266 0.796510 0.288734 Br\n0.822491 0.638321 0.369386 N\n0.177509 0.361680 0.630613 N\n0.834137 0.158854 0.323780 N\n0.165862 0.841147 0.676219 N\n0.272857 0.421516 0.825496 O\n0.714941 0.587825 0.473385 O\n0.727142 0.578485 0.174503 O\n0.371865 0.945611 0.741789 O\n0.628134 0.054390 0.258210 O\n0.285059 0.412176 0.526614 O\n0.924642 0.179002 0.194291 O\n0.075357 0.820999 0.805708 O\n",
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"structure_string": "In4 H28 N8 O4 F16\n1.0\n6.818044 0.000000 0.000000\n0.000000 8.542216 0.000000\n0.000000 0.000000 9.276555\nIn H N O F\n4 28 8 4 16\ndirect\n0.863276 0.709277 0.451309 In\n0.636724 0.290723 0.951309 In\n0.363276 0.790724 0.548690 In\n0.136724 0.209277 0.048691 In\n0.782712 0.786748 0.785325 H\n0.717287 0.213252 0.285326 H\n0.282712 0.713252 0.214674 H\n0.217287 0.286748 0.714674 H\n0.739440 0.781410 0.964711 H\n0.239441 0.718591 0.035288 H\n0.915936 0.178853 0.689230 H\n0.260559 0.281410 0.535288 H\n0.911317 0.905364 0.895023 H\n0.411317 0.594637 0.104977 H\n0.088682 0.405364 0.604977 H\n0.760559 0.218591 0.464711 H\n0.584063 0.821148 0.189230 H\n0.588682 0.094637 0.395023 H\n0.084063 0.678853 0.810770 H\n0.415936 0.321147 0.310770 H\n-0.001641 0.478992 0.254020 H\n0.501641 0.521009 0.754019 H\n0.498359 0.021009 0.745980 H\n0.001641 0.978992 0.245980 H\n0.732300 0.493289 0.716167 H\n0.767699 0.506711 0.216167 H\n0.232301 0.006711 0.283833 H\n0.947282 0.573046 0.917192 H\n0.552717 0.426954 0.417192 H\n0.447282 0.926955 0.082807 H\n0.052717 0.073046 0.582807 H\n0.267699 0.993289 0.783832 H\n0.650865 0.205701 0.386441 N\n0.150865 0.294299 0.613559 N\n0.849134 0.794299 0.886440 N\n0.349135 0.705701 0.113559 N\n0.508660 0.817528 0.093048 N\n0.491340 0.317528 0.406952 N\n0.008660 0.682472 0.906952 N\n0.991339 0.182472 0.593047 N\n0.869864 0.516893 0.293060 O\n0.630136 0.483108 0.793060 O\n0.369864 0.983108 0.706939 O\n0.130136 0.016893 0.206939 O\n0.829224 0.188941 0.117329 F\n0.670775 0.811060 0.617328 F\n0.108594 0.026854 0.899702 F\n0.391406 0.973147 0.399702 F\n0.608594 0.473146 0.100297 F\n0.891406 0.526854 0.600297 F\n0.184363 0.397923 0.185430 F\n0.446741 0.153409 0.095973 F\n0.684363 0.102077 0.814570 F\n0.815637 0.897923 0.314570 F\n0.053259 0.846592 0.595972 F\n0.946740 0.346591 0.904027 F\n0.553259 0.653409 0.404027 F\n0.170775 0.688941 0.382671 F\n0.315637 0.602077 0.685429 F\n0.329225 0.311060 0.882671 F\n",
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"structure_string": "Ba4 Na1 Cu1 C2 O10\n1.0\n5.529373 -0.000000 -1.961529\n-0.695846 5.485413 -1.961529\n0.010719 0.012164 8.804382\nBa Na Cu C O\n4 1 1 2 10\ndirect\n0.617760 0.117760 0.235521 Ba\n0.382239 0.882238 0.764478 Ba\n0.117760 0.617760 0.235521 Ba\n0.882239 0.382239 0.764478 Ba\n0.000000 0.000000 0.000000 Na\n0.499999 0.500000 -0.000000 Cu\n0.232642 0.232642 0.465286 C\n0.767357 0.767357 0.534713 C\n0.864120 0.590386 0.454507 O\n0.148389 0.148389 0.296779 O\n0.278266 0.278267 0.005347 O\n0.727079 0.727080 0.005347 O\n0.272919 0.721732 0.994652 O\n0.851610 0.851610 0.703220 O\n0.135879 0.135879 0.545492 O\n0.590386 0.864120 0.454507 O\n0.409613 0.409613 0.545492 O\n0.721733 0.272919 0.994652 O\n",
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"structure_string": "Li2 Ca2 Pr2 Te2 O12\n1.0\n0.000000 5.529126 0.005841\n5.728677 0.000000 0.000000\n0.000000 -5.446725 -7.837636\nLi Ca Pr Te O\n2 2 2 2 12\ndirect\n0.500260 0.264049 0.001530 Li\n0.500260 0.735952 0.501531 Li\n0.263462 0.694887 0.750452 Ca\n0.263462 0.305113 0.250452 Ca\n0.734139 0.192072 0.748039 Pr\n0.734139 0.807928 0.248039 Pr\n0.999382 0.743671 0.999236 Te\n0.999382 0.256329 0.499235 Te\n0.669040 0.064827 0.454239 O\n0.330148 0.555434 0.044923 O\n0.763469 0.535858 0.450694 O\n0.149099 0.284410 0.739547 O\n0.854505 0.224320 0.260097 O\n0.763469 0.464142 0.950694 O\n0.669040 0.935174 0.954239 O\n0.330147 0.444567 0.544923 O\n0.236499 0.027832 0.051247 O\n0.149100 0.715591 0.239547 O\n0.236499 0.972169 0.551247 O\n0.854505 0.775680 0.760097 O\n",
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"created_at": "2022-09-04T14:38:09.016542Z",
"updated_at": "2022-09-04T14:38:09.016570Z",
"structure_string": "Na6 Si2 Sb2 C2 O14\n1.0\n0.000000 5.101285 0.065533\n6.965473 0.000000 0.000000\n0.000000 -0.293989 -9.503617\nNa Si Sb C O\n6 2 2 2 14\ndirect\n0.783960 0.250000 0.096326 Na\n0.248068 0.001881 0.249975 Na\n0.248068 0.498119 0.249975 Na\n0.751931 0.501881 0.750026 Na\n0.751931 0.998119 0.750026 Na\n0.216039 0.750000 0.903675 Na\n0.720217 0.250000 0.407635 Si\n0.279782 0.750000 0.592366 Si\n0.246565 0.250000 0.635979 Sb\n0.753434 0.750000 0.364021 Sb\n0.723763 0.750000 0.049914 C\n0.276236 0.250000 0.950086 C\n0.507452 0.250000 0.899956 O\n0.188975 0.937570 0.682947 O\n0.188975 0.562429 0.682947 O\n0.603488 0.750000 0.582223 O\n0.854808 0.250000 0.572175 O\n0.145191 0.750000 0.427826 O\n0.247666 0.250000 0.084803 O\n0.811024 0.437570 0.317053 O\n0.811024 0.062429 0.317053 O\n0.492546 0.750000 0.100045 O\n0.933572 0.750000 0.134854 O\n0.066427 0.250000 0.865147 O\n0.396511 0.250000 0.417777 O\n0.752333 0.750000 0.915198 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Si",
"Sb",
"C",
"O"
],
"chemical_system": "C-Na-O-Sb-Si",
"density": 3.3728761544003554,
"density_atomic": 0.07702413725009591,
"volume": 337.5565235554472,
"volume_molar": 7.81851115118138,
"formula_full": "Na6 Si2 Sb2 C2 O14",
"formula_reduced": "Na3SiSbCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.256499707692309,
"spacegroup": 11
},
{
"id": "jvasp-53160",
"created_at": "2022-09-04T14:38:13.458492Z",
"updated_at": "2022-09-04T14:38:13.458512Z",
"structure_string": "Yb2 Ti4 Cd2 O12 F2\n1.0\n6.206162 0.032019 3.613911\n2.092700 5.919051 3.624664\n0.026658 0.032019 7.181649\nYb Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 -0.000000 Yb\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.827466 0.826545 0.420076 O\n0.828841 0.421159 0.828841 O\n0.420077 0.826545 0.827465 O\n0.827466 0.425912 0.420077 O\n0.420077 0.425912 0.827466 O\n0.419600 0.830400 0.419599 O\n0.579923 0.173455 0.172534 O\n0.580400 0.169600 0.580400 O\n0.172534 0.574088 0.579923 O\n0.172534 0.173455 0.579923 O\n0.171159 0.578841 0.171158 O\n0.579923 0.574088 0.172534 O\n0.118397 0.131603 0.118396 F\n0.881603 0.868397 0.881603 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Yb",
"Ti",
"Cd",
"O",
"F"
],
"chemical_system": "Cd-F-O-Ti-Yb",
"density": 6.282594297346429,
"density_atomic": 0.08387712208805839,
"volume": 262.28844591142865,
"volume_molar": 7.179717913637591,
"formula_full": "Yb2 Ti4 Cd2 O12 F2",
"formula_reduced": "YbTi2CdO6F",
"formula_anonymous": "ABCD2E6",
"energy_above_hull": 1.863322581742424,
"spacegroup": 74
}
]
}