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{
"id": "jvasp-22970",
"created_at": "2022-09-04T14:37:33.480646Z",
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"structure_string": "Ca6 Ge6 O18\n1.0\n7.353363 0.001620 0.036839\n-0.017464 7.590925 0.003490\n-0.677921 -1.913904 7.944838\nCa Ge O\n6 6 18\ndirect\n0.969643 0.245832 0.986297 Ca\n0.030358 0.754169 0.013703 Ca\n0.261602 0.925418 0.708614 Ca\n0.738398 0.074583 0.291387 Ca\n0.259052 0.427074 0.709000 Ca\n0.740949 0.572928 0.291000 Ca\n0.552527 0.727114 0.908678 Ge\n0.447473 0.272888 0.091322 Ge\n0.775726 0.395006 0.681234 Ge\n0.778905 0.942657 0.676793 Ge\n0.221095 0.057344 0.323207 Ge\n0.224274 0.604995 0.318766 Ge\n0.024811 0.074722 0.191161 O\n0.712337 0.775570 0.083283 O\n0.287663 0.224431 0.916718 O\n0.313972 0.729705 0.904586 O\n0.686028 0.270297 0.095414 O\n0.423105 0.498272 0.224180 O\n0.576896 0.501729 0.775821 O\n0.975189 0.925279 0.808839 O\n0.769821 0.373671 0.466176 O\n0.579244 0.870802 0.761199 O\n0.224177 0.137942 0.540354 O\n0.775823 0.862059 0.459647 O\n0.230179 0.626330 0.533825 O\n0.026651 0.522307 0.187075 O\n0.257817 0.819378 0.268754 O\n0.742183 0.180623 0.731247 O\n0.420757 0.129199 0.238802 O\n0.973349 0.477694 0.812925 O\n",
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{
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"structure_string": "Cd1 Sb6 S8 I4\n1.0\n7.026764 -0.010127 2.420766\n0.987983 8.865817 -0.022662\n0.049502 -0.168293 8.958589\nCd Sb S I\n1 6 8 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.247185 0.357169 0.847045 Sb\n0.239189 0.066051 0.555436 Sb\n0.752813 0.642832 0.152957 Sb\n0.223607 0.701160 0.209825 Sb\n0.776391 0.298840 0.790176 Sb\n0.760810 0.933949 0.444565 Sb\n0.090949 0.989608 0.276486 S\n0.338285 0.068771 0.807169 S\n0.904122 0.641640 0.390575 S\n0.095877 0.358360 0.609426 S\n0.914263 0.312801 0.022342 S\n0.085736 0.687200 0.977659 S\n0.661713 0.931230 0.192832 S\n0.909050 0.010392 0.723515 S\n0.646938 0.668048 0.845917 I\n0.353061 0.331952 0.154084 I\n0.648918 0.287547 0.463557 I\n0.351080 0.712454 0.536444 I\n",
"nsites": 19,
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"elements": [
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"volume": 556.7001390243759,
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"formula_full": "Cd1 Sb6 S8 I4",
"formula_reduced": "CdSb6(S2I)4",
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"spacegroup": 2
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{
"id": "jvasp-9289",
"created_at": "2022-09-04T14:37:33.438892Z",
"updated_at": "2022-09-04T14:37:33.438922Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.038462 0.010021 -0.007982\n-0.122730 7.829567 0.043737\n-0.694552 0.005261 8.050792\nZn Fe O\n4 4 8\ndirect\n0.350957 0.052064 0.703516 Zn\n0.624815 0.927854 0.268288 Zn\n0.769775 0.736456 0.896027 Zn\n0.205973 0.243458 0.075768 Zn\n0.016285 0.310159 0.408813 Fe\n0.709706 0.401602 0.734448 Fe\n0.266066 0.578321 0.237345 Fe\n-0.040523 0.669751 0.562985 Fe\n0.436066 0.737820 0.425671 O\n0.741857 0.393746 0.188320 O\n0.233908 0.586171 0.783479 O\n0.539700 0.242095 0.546129 O\n0.128447 0.084270 0.256662 O\n0.212680 0.250527 0.844019 O\n0.847318 0.895647 0.715135 O\n0.763079 0.729393 0.127778 O\n",
"nsites": 16,
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{
"id": "jvasp-22980",
"created_at": "2022-09-04T14:37:33.789388Z",
"updated_at": "2022-09-04T14:37:33.789409Z",
"structure_string": "Nb4 Tl8 S22\n1.0\n-7.874972 0.062233 -0.027732\n0.697988 8.886117 0.022183\n-0.230489 -4.017400 -12.713129\nNb Tl S\n4 8 22\ndirect\n0.119176 0.635080 0.304200 Nb\n0.880824 0.364921 0.695801 Nb\n0.333582 0.894892 0.189865 Nb\n0.666418 0.105108 0.810135 Nb\n0.935697 0.761470 0.022654 Tl\n0.778532 0.967993 0.428882 Tl\n0.221468 0.032007 0.571118 Tl\n0.064302 0.238530 0.977346 Tl\n0.497958 0.716878 0.883304 Tl\n0.750737 0.421511 0.418761 Tl\n0.249263 0.578489 0.581239 Tl\n0.502041 0.283122 0.116696 Tl\n0.638573 0.854099 0.664902 S\n0.034030 0.870743 0.253352 S\n0.965970 0.129257 0.746648 S\n0.273865 0.601360 0.109495 S\n0.726135 0.398640 0.890505 S\n0.470678 0.316219 0.882124 S\n0.529322 0.683781 0.117876 S\n0.270604 0.963278 0.042303 S\n0.729396 0.036722 0.957697 S\n0.361427 0.145901 0.335098 S\n0.041510 0.347742 0.243786 S\n0.397762 0.562661 0.348818 S\n0.885210 0.485608 0.185976 S\n0.114790 0.514392 0.814024 S\n0.958489 0.652258 0.756214 S\n0.589877 0.078156 0.255260 S\n0.392648 0.804550 0.370720 S\n0.607351 0.195450 0.629280 S\n0.989290 0.709595 0.467938 S\n0.010710 0.290405 0.532062 S\n0.602238 0.437339 0.651182 S\n0.410123 0.921844 0.744740 S\n",
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"density_atomic": 0.038223315873925405,
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{
"id": "jvasp-11495",
"created_at": "2022-09-04T14:37:34.333378Z",
"updated_at": "2022-09-04T14:37:34.333402Z",
"structure_string": "Na8 Mo2 N4 O4\n1.0\n5.866403 0.003108 -0.009480\n2.128680 5.496809 0.005498\n2.810355 0.118941 8.411249\nNa Mo N O\n8 2 4 4\ndirect\n0.241246 0.761552 0.984024 Na\n0.758753 0.238449 0.015977 Na\n0.054392 0.759446 0.400420 Na\n0.945606 0.240554 0.599580 Na\n0.478868 0.738376 0.558036 Na\n0.521130 0.261625 0.441964 Na\n0.611934 0.723286 0.183524 Na\n0.388064 0.276714 0.816476 Na\n0.159288 0.280608 0.237731 Mo\n0.840710 0.719392 0.762269 Mo\n0.295156 0.037343 0.363213 N\n0.155132 0.543058 0.645431 N\n0.844867 0.456943 0.354569 N\n0.704843 0.962658 0.636788 N\n0.638859 0.515413 0.813456 O\n0.151359 0.156700 0.054125 O\n0.361139 0.484587 0.186544 O\n0.848639 0.843301 0.945876 O\n",
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"elements": [
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"density_atomic": 0.06634283398300356,
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"volume_molar": 9.077304055993173,
"formula_full": "Na8 Mo2 N4 O4",
"formula_reduced": "Na4Mo(NO)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 2
},
{
"id": "jvasp-52445",
"created_at": "2022-09-04T14:37:34.410580Z",
"updated_at": "2022-09-04T14:37:34.410612Z",
"structure_string": "Fe2 Te4 H3 Cl1 O12\n1.0\n5.123516 0.021333 0.042430\n1.531598 6.554825 0.008354\n1.759999 2.309268 8.516827\nFe Te H Cl O\n2 4 3 1 12\ndirect\n0.723164 0.148334 0.446380 Fe\n0.276837 0.851666 0.553620 Fe\n0.886232 0.663120 0.309913 Te\n0.113769 0.336879 0.690087 Te\n0.658300 0.830405 0.835304 Te\n0.341702 0.169594 0.164696 Te\n0.558413 0.534950 0.209588 H\n0.441589 0.465049 0.790412 H\n0.000000 0.500000 -0.000000 H\n0.000000 0.000000 0.000000 Cl\n0.112170 0.041095 0.352327 O\n0.887832 0.958904 0.647673 O\n0.545899 0.290036 0.261430 O\n0.454102 0.709963 0.738570 O\n0.407156 0.315859 0.808659 O\n0.808188 0.406700 0.463734 O\n0.363441 0.132454 0.588620 O\n0.636560 0.867546 0.411379 O\n0.191814 0.593299 0.536265 O\n0.899196 0.565300 0.880037 O\n0.592846 0.684140 0.191340 O\n0.100806 0.434699 0.119962 O\n",
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"formula_full": "Fe2 Te4 H3 Cl1 O12",
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{
"id": "jvasp-57175",
"created_at": "2022-09-04T14:37:34.971929Z",
"updated_at": "2022-09-04T14:37:34.971955Z",
"structure_string": "Na2 Mg5 P4 O16\n1.0\n5.188448 -0.000666 -0.004768\n-1.648044 7.780146 0.023832\n-0.054882 -2.939399 7.588866\nNa Mg P O\n2 5 4 16\ndirect\n0.437748 0.966139 0.703265 Na\n0.562253 0.033860 0.296735 Na\n0.092936 0.254796 0.781039 Mg\n0.637451 0.406710 0.672008 Mg\n0.907066 0.745203 0.218960 Mg\n0.000000 0.000000 0.000000 Mg\n0.362551 0.593289 0.327992 Mg\n0.381715 0.698028 0.969299 P\n0.618286 0.301972 0.030701 P\n0.868541 0.788508 0.570449 P\n0.131460 0.211492 0.429551 P\n0.264918 0.369845 0.376490 O\n0.115242 0.755197 0.469142 O\n0.657628 0.493757 0.176681 O\n0.757472 0.326328 0.866827 O\n0.342373 0.506243 0.823319 O\n0.242530 0.673672 0.133173 O\n0.740982 0.169637 0.087341 O\n0.317538 0.217458 0.969605 O\n0.069412 0.028555 0.266098 O\n0.930589 0.971445 0.733902 O\n0.682464 0.782542 0.030395 O\n0.884760 0.244802 0.530858 O\n0.327303 0.184324 0.562840 O\n0.259020 0.830362 0.912659 O\n0.672698 0.815675 0.437160 O\n0.735084 0.630155 0.623510 O\n",
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{
"id": "jvasp-57799",
"created_at": "2022-09-04T14:38:00.844343Z",
"updated_at": "2022-09-04T14:38:00.844366Z",
"structure_string": "Mg4 B4 O10\n1.0\n3.125719 -0.009671 0.009465\n-0.221524 6.188832 0.016821\n-0.061424 -2.313445 8.964685\nMg B O\n4 4 10\ndirect\n0.231771 0.209682 0.854521 Mg\n0.768232 0.790318 0.145479 Mg\n0.733708 0.373076 0.602773 Mg\n0.266295 0.626925 0.397227 Mg\n0.800110 0.317566 0.143049 B\n0.199893 0.682435 0.856951 B\n0.835150 0.879814 0.668557 B\n0.164853 0.120186 0.331443 B\n0.728998 0.274148 0.994870 O\n0.271005 0.725852 0.005130 O\n0.062872 0.861805 0.799447 O\n0.937131 0.138196 0.200553 O\n0.278080 0.906830 0.320257 O\n0.235596 0.304094 0.446824 O\n0.721923 0.093170 0.679743 O\n0.758460 0.521961 0.241184 O\n0.764407 0.695907 0.553176 O\n0.241543 0.478039 0.758816 O\n",
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{
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"created_at": "2022-09-04T14:37:36.314708Z",
"updated_at": "2022-09-04T14:37:36.314735Z",
"structure_string": "Mn2 P8\n1.0\n-5.144923 -0.003441 0.000480\n-0.388656 -5.853494 0.004766\n2.570176 1.928472 4.940359\nMn P\n2 8\ndirect\n0.001310 0.724092 0.215971 Mn\n0.998690 0.275908 0.784030 Mn\n0.443809 0.197270 0.044004 P\n0.556191 0.802730 0.955997 P\n0.448885 0.695298 0.510753 P\n0.551115 0.304702 0.489249 P\n0.126826 0.668327 0.882265 P\n0.873174 0.331672 0.117736 P\n0.879664 0.848318 0.578598 P\n0.120336 0.151682 0.421403 P\n",
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"volume": 148.83024443666972,
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"formula_full": "Mn2 P8",
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},
{
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"created_at": "2022-09-04T14:37:37.032609Z",
"updated_at": "2022-09-04T14:37:37.032628Z",
"structure_string": "Na8 Bi4 O10\n1.0\n4.982387 0.012879 0.004174\n2.495601 8.507439 -0.006439\n2.402365 2.978944 8.170097\nNa Bi O\n8 4 10\ndirect\n0.079773 0.797103 0.547550 Na\n0.588138 0.006014 0.325787 Na\n0.249934 0.380851 0.624030 Na\n0.908365 0.702484 0.960623 Na\n0.091637 0.297515 0.039376 Na\n0.750067 0.619149 0.375969 Na\n0.411863 0.993985 0.674213 Na\n0.920228 0.202897 0.452450 Na\n0.239379 0.874414 0.131838 Bi\n0.581516 0.561814 0.767157 Bi\n0.760623 0.125585 0.868162 Bi\n0.418485 0.438185 0.232843 Bi\n0.750571 0.381046 0.642415 O\n0.149131 0.545211 0.794470 O\n0.249430 0.618954 0.357584 O\n0.888103 0.973529 0.725091 O\n0.416621 0.223651 0.440434 O\n0.196644 0.121589 0.880981 O\n0.803357 0.878411 0.119018 O\n0.583381 0.776349 0.559565 O\n0.111898 0.026471 0.274909 O\n0.850870 0.454788 0.205529 O\n",
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"formula_full": "Na8 Bi4 O10",
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{
"id": "jvasp-24841",
"created_at": "2022-09-04T14:37:37.139226Z",
"updated_at": "2022-09-04T14:37:37.139248Z",
"structure_string": "Y6 Os1 I10\n1.0\n7.622901 -0.046928 -0.048082\n-2.456378 9.246769 -0.077539\n-1.167517 -3.261524 8.962585\nY Os I\n6 1 10\ndirect\n0.113671 0.038814 0.754472 Y\n0.886328 0.961186 0.245528 Y\n0.973297 0.287990 0.086646 Y\n0.026703 0.712011 0.913355 Y\n0.359840 0.131035 0.170990 Y\n0.640160 0.868965 0.829011 Y\n0.000000 0.000000 0.000000 Os\n0.548565 0.187627 0.906768 I\n0.451434 0.812373 0.093233 I\n0.910962 0.628617 0.184372 I\n0.089038 0.371384 0.815628 I\n0.634580 0.536547 0.722841 I\n0.271181 0.090226 0.466000 I\n0.795548 0.269667 0.359353 I\n0.365420 0.463454 0.277160 I\n0.728819 0.909775 0.534001 I\n0.204452 0.730334 0.640647 I\n",
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"created_at": "2022-09-04T14:37:38.065173Z",
"updated_at": "2022-09-04T14:37:38.065202Z",
"structure_string": "K6 Zr6 F30\n1.0\n7.390987 -0.031642 -0.035257\n3.391795 7.774255 -0.047579\n3.316588 1.461823 10.073570\nK Zr F\n6 6 30\ndirect\n0.714589 0.505675 0.770584 K\n0.745694 0.152609 0.069799 K\n0.223865 0.183250 0.574893 K\n0.776136 0.816749 0.425107 K\n0.254307 0.847391 0.930200 K\n0.285411 0.494324 0.229415 K\n0.717832 0.026633 0.743775 Zr\n0.234057 0.340366 0.918704 Zr\n0.282168 0.973366 0.256224 Zr\n0.258022 0.665418 0.568948 Zr\n0.741978 0.334581 0.431052 Zr\n0.765943 0.659634 0.081295 Zr\n0.666195 0.870014 0.937682 F\n0.018939 0.275698 0.887674 F\n0.012458 0.403173 0.104300 F\n0.177613 0.759674 0.375659 F\n0.653137 0.833732 0.709633 F\n0.685139 0.557885 0.279885 F\n0.335269 0.497981 0.969803 F\n0.421939 0.762978 0.139337 F\n0.314861 0.442114 0.720115 F\n0.968044 0.424969 0.402893 F\n0.937504 0.003154 0.827788 F\n0.407264 0.443160 0.460464 F\n0.990403 0.888516 0.611067 F\n0.346863 0.166267 0.290367 F\n0.578061 0.237021 0.860662 F\n0.612127 0.887795 0.199101 F\n0.062496 0.996845 0.172211 F\n0.987542 0.596826 0.895700 F\n0.690132 0.248402 0.293270 F\n0.309869 0.751598 0.706730 F\n0.664732 0.502018 0.030197 F\n0.009598 0.111483 0.388932 F\n0.387874 0.112204 0.800899 F\n0.031956 0.575031 0.597107 F\n0.822388 0.240326 0.624340 F\n0.333805 0.129985 0.062317 F\n0.981061 0.724301 0.112326 F\n0.627204 0.129065 0.553288 F\n0.592737 0.556840 0.539535 F\n0.372796 0.870934 0.446712 F\n",
"nsites": 42,
"nelements": 3,
"elements": [
"K",
"Zr",
"F"
],
"chemical_system": "F-K-Zr",
"density": 3.8627489522918297,
"density_atomic": 0.07226976444540678,
"volume": 581.1559000130293,
"volume_molar": 8.332863412816545,
"formula_full": "K6 Zr6 F30",
"formula_reduced": "KZrF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0225689735714282,
"spacegroup": 2
}
]
}