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{
"id": "jvasp-99940",
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"updated_at": "2022-09-04T14:36:12.787621Z",
"structure_string": "Pr1 Mn1 Co1 Ge2\n1.0\n3.831998 -0.001506 -4.633066\n-0.497678 3.799543 -4.633066\n0.001322 0.001506 6.012446\nPr Mn Co Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.249999 0.750000 0.499999 Mn\n0.750000 0.250000 0.499999 Co\n0.628657 0.628656 -0.000002 Ge\n0.371343 0.371342 -0.000001 Ge\n",
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{
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"structure_string": "Li4 Nb1 Fe5 O12\n1.0\n4.880348 -0.000656 -0.185341\n-2.451262 4.220085 -0.185341\n-0.423190 -0.735100 9.910402\nLi Nb Fe O\n4 1 5 12\ndirect\n0.247343 0.581540 0.740874 Li\n0.418459 0.752656 0.259126 Li\n0.581541 0.247342 0.740874 Li\n0.752657 0.418458 0.259126 Li\n0.000000 0.000000 0.000000 Nb\n0.161608 0.838390 0.500000 Fe\n0.333382 0.666617 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.666618 0.333381 0.000000 Fe\n0.838391 0.161608 0.500000 Fe\n0.867032 0.525728 0.603126 O\n0.474271 0.132967 0.396874 O\n0.790624 0.790622 0.392466 O\n0.608527 0.608526 0.884194 O\n0.391473 0.391472 0.115806 O\n0.038056 0.684326 0.115823 O\n0.525729 0.867031 0.603126 O\n0.132968 0.474270 0.396874 O\n0.315673 -0.038056 0.884176 O\n0.684327 0.038056 0.115823 O\n0.209376 0.209376 0.607534 O\n-0.038056 0.315673 0.884176 O\n",
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{
"id": "jvasp-98342",
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"structure_string": "V2 H20 S2 O20\n1.0\n6.542802 -0.798307 0.201861\n-1.678327 11.081415 -1.358854\n0.129877 -0.628234 6.612697\nV H S O\n2 20 2 20\ndirect\n0.399369 0.750093 0.575498 V\n0.091262 0.241927 0.053651 V\n0.630579 0.211809 0.105224 H\n-0.193988 0.749315 0.506910 H\n0.698558 0.641169 0.632743 H\n0.145401 0.405387 0.684676 H\n0.170255 0.473122 0.677701 H\n0.551138 0.599760 -0.003005 H\n0.620483 0.604904 0.084971 H\n0.265131 0.139232 0.610058 H\n0.794197 0.165299 0.662234 H\n0.302144 0.445649 0.245913 H\n0.794775 0.877462 0.205889 H\n0.331898 -0.003065 -0.051046 H\n0.650851 -0.064375 -0.003174 H\n0.233919 -0.048501 0.485449 H\n0.647258 -0.010930 0.495628 H\n0.084691 0.005774 0.381819 H\n0.844424 0.146842 0.422096 H\n0.303096 0.759468 0.922907 H\n0.796101 0.848544 0.885325 H\n0.340204 -0.024152 0.173624 H\n0.057876 0.602163 0.159718 S\n0.709327 0.377262 0.500788 S\n0.655278 0.473823 0.658943 O\n0.390483 -0.048718 0.029879 O\n0.789600 0.916665 0.004082 O\n-0.111109 0.552076 0.298689 O\n0.232321 0.025332 0.420707 O\n0.729836 0.126416 0.525605 O\n0.294334 0.206447 0.744474 O\n0.867226 0.274105 0.939414 O\n0.079176 0.733317 0.153555 O\n0.032534 0.196159 0.270862 O\n0.217032 0.128442 0.897985 O\n0.698346 0.166485 -0.014597 O\n0.236768 0.840846 0.593170 O\n0.606103 0.891304 0.446568 O\n0.347472 0.696214 0.814146 O\n0.274825 0.388503 0.109388 O\n0.319003 0.625588 0.379428 O\n0.553662 0.313129 0.338542 O\n0.808612 0.871325 0.359895 O\n-0.290454 0.728394 0.622683 O\n",
"nsites": 44,
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{
"id": "jvasp-97636",
"created_at": "2022-09-04T14:36:00.818567Z",
"updated_at": "2022-09-04T14:36:00.818591Z",
"structure_string": "Ca4 B12 H20 O32\n1.0\n6.072599 -0.036451 0.000000\n-3.042613 8.236271 0.000000\n0.000000 0.000000 11.147915\nCa B H O\n4 12 20 32\ndirect\n0.262041 0.118711 0.705760 Ca\n0.739710 0.386214 0.289162 Ca\n0.260290 0.613786 0.789163 Ca\n0.737960 0.881289 0.205760 Ca\n0.318144 0.084088 0.289871 B\n0.508971 0.974272 0.449769 B\n0.166329 0.786483 0.331657 B\n0.491030 0.025728 0.949770 B\n0.495862 0.528024 0.551216 B\n0.681856 0.915912 0.789872 B\n0.837355 0.715231 0.669834 B\n0.833671 0.213517 0.831657 B\n0.680567 0.421978 0.718649 B\n0.319434 0.578022 0.218648 B\n0.162645 0.284769 0.169834 B\n0.504138 0.471976 0.051216 B\n0.698626 0.820648 0.473728 H\n0.704387 0.324593 0.022261 H\n0.657393 0.646344 0.924324 H\n0.342607 0.353656 0.424324 H\n0.978294 0.042378 0.474770 H\n0.319479 0.939638 0.110187 H\n0.765722 0.306368 0.535092 H\n0.027878 0.449188 0.527451 H\n0.234279 0.693632 0.035092 H\n0.966278 0.776039 0.000162 H\n0.301375 0.179352 0.973728 H\n0.861023 0.666859 0.421615 H\n0.140495 0.835884 0.578305 H\n0.138977 0.333141 0.921615 H\n0.295613 0.675407 0.522261 H\n0.972123 0.550812 0.027450 H\n0.680522 0.060362 0.610188 H\n0.021707 0.957622 0.974770 H\n0.859506 0.164116 0.078304 H\n0.033723 0.223961 0.500162 H\n0.096807 0.641623 0.983774 O\n0.321063 0.725678 0.258629 O\n0.481476 0.412196 0.652596 O\n0.705549 0.916096 0.422680 O\n0.721848 0.664769 0.553125 O\n0.516315 0.549597 0.933725 O\n0.722585 0.160165 0.948251 O\n0.681049 0.770450 0.746105 O\n0.481887 0.905312 0.853880 O\n0.071771 0.837240 0.659852 O\n0.464216 0.946030 0.068545 O\n0.862939 0.567082 0.730559 O\n0.318951 0.229550 0.246104 O\n0.518524 0.587804 0.152595 O\n0.928229 0.162760 0.159852 O\n0.070464 0.332969 0.839993 O\n0.903194 0.358377 0.483774 O\n0.146618 0.935116 0.266488 O\n0.535785 0.053970 0.568545 O\n0.104929 0.138002 0.510211 O\n0.895072 0.861998 0.010211 O\n0.277416 0.839835 0.448251 O\n0.289443 0.580388 0.573583 O\n0.483685 0.450403 0.433725 O\n0.710558 0.419612 0.073582 O\n0.278153 0.335231 0.053125 O\n0.137061 0.432918 0.230559 O\n0.929537 0.667031 0.339993 O\n0.294451 0.083904 0.922680 O\n0.518114 0.094688 0.353879 O\n0.678937 0.274322 0.758629 O\n0.853382 0.064884 0.766489 O\n",
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],
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"formula_full": "Ca4 B12 H20 O32",
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},
{
"id": "jvasp-48124",
"created_at": "2022-09-04T14:36:11.399128Z",
"updated_at": "2022-09-04T14:36:11.399155Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n0.000012 -2.037318 -2.037341\n-0.012072 4.178653 -4.178671\n6.167695 0.018214 -2.055558\nLi V O F\n4 2 4 2\ndirect\n0.000899 0.516336 -0.001784 Li\n0.332434 0.650330 0.335117 Li\n0.665469 0.356537 0.669092 Li\n0.667864 0.810131 0.664242 Li\n0.992627 0.986884 0.014685 V\n0.340709 0.179782 0.318648 V\n0.500163 0.239286 -0.000348 O\n0.504304 0.767121 0.991326 O\n0.829033 0.399544 0.342008 O\n0.833173 0.927380 0.333681 O\n0.166669 0.083332 0.666667 F\n0.166667 0.583333 0.666667 F\n",
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{
"id": "jvasp-98078",
"created_at": "2022-09-04T14:36:12.825448Z",
"updated_at": "2022-09-04T14:36:12.825471Z",
"structure_string": "Nb4 Tl4 B8 O24\n1.0\n7.431766 0.000000 0.000000\n0.000000 7.823110 0.000000\n0.000000 0.000000 9.460907\nNb Tl B O\n4 4 8 24\ndirect\n0.237931 0.845166 0.865577 Nb\n0.737931 0.654834 0.365577 Nb\n0.762070 0.154834 0.365577 Nb\n0.262070 0.345166 0.865577 Nb\n0.254916 -0.002056 0.257831 Tl\n0.754916 0.502056 0.757831 Tl\n0.745084 0.002056 0.757831 Tl\n0.245084 0.497944 0.257831 Tl\n0.592942 0.232719 0.075695 B\n0.922916 0.291200 0.078887 B\n0.077085 0.708800 0.578887 B\n0.577085 0.791200 0.078887 B\n0.907059 0.732719 0.075695 B\n0.092942 0.267281 0.575695 B\n0.422915 0.208800 0.578887 B\n0.407059 0.767281 0.575695 B\n0.947047 0.231410 0.213039 O\n0.245985 0.714410 0.511627 O\n0.563570 0.724947 0.511471 O\n0.754015 0.285590 0.011627 O\n0.552954 0.731410 0.213039 O\n0.317947 0.573066 0.864220 O\n0.817947 0.926934 0.364219 O\n0.182054 0.073066 0.864220 O\n0.936431 0.224947 0.511471 O\n0.940282 0.635689 0.502856 O\n0.407937 0.856968 0.698998 O\n0.592064 0.143032 0.198998 O\n0.447047 0.268590 0.713039 O\n0.436431 0.275053 0.011471 O\n0.745986 0.785590 0.011627 O\n0.052953 0.768590 0.713039 O\n0.059719 0.364311 0.002856 O\n0.254015 0.214410 0.511627 O\n0.559719 0.135689 0.502856 O\n0.092064 0.356968 0.698998 O\n0.682054 0.426934 0.364219 O\n0.440282 0.864311 0.002856 O\n0.063570 0.775053 0.011471 O\n0.907937 0.643032 0.198998 O\n",
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{
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"structure_string": "Ca8 Mg4 Si8 O28\n1.0\n7.734508 0.000000 0.000000\n0.000000 8.243789 -3.863289\n0.000000 -0.049310 9.335910\nCa Mg Si O\n8 4 8 28\ndirect\n0.441402 0.715584 0.800044 Ca\n0.283248 0.454426 0.025557 Ca\n0.216752 0.954426 0.525557 Ca\n0.941402 0.784416 0.699956 Ca\n0.558598 0.284416 0.199956 Ca\n0.058598 0.215584 0.300044 Ca\n0.783249 0.045574 0.474443 Ca\n0.716752 0.545574 0.974442 Ca\n0.102959 0.824730 0.110799 Mg\n0.397041 0.324729 0.610799 Mg\n0.897041 0.175271 0.889201 Mg\n0.602959 0.675271 0.389201 Mg\n0.456728 0.875464 0.211975 Si\n0.769643 0.968263 0.081380 Si\n0.956728 0.624536 0.288025 Si\n0.230358 0.031737 0.918620 Si\n0.269643 0.531738 0.418620 Si\n0.043272 0.375464 0.711975 Si\n0.730358 0.468263 0.581380 Si\n0.543272 0.124536 0.788025 Si\n0.060560 0.632800 0.140035 O\n0.728122 0.296564 0.423796 O\n0.053200 0.198677 0.555734 O\n0.228122 0.203436 0.076204 O\n0.732466 0.042571 0.724583 O\n0.068111 0.497024 0.342017 O\n0.318040 0.363378 0.432438 O\n0.767534 0.542571 0.224583 O\n0.560560 0.867200 0.359965 O\n0.181960 0.863379 0.932438 O\n0.818040 0.136622 0.067562 O\n0.771879 0.796564 0.923796 O\n0.232466 0.457429 0.775417 O\n0.568111 0.002976 0.157983 O\n0.446800 0.698677 0.055734 O\n0.402896 0.535642 0.283270 O\n0.681960 0.636622 0.567562 O\n0.553200 0.301323 0.944266 O\n0.902896 0.964358 0.216730 O\n0.939441 0.367200 0.859965 O\n0.946800 0.801323 0.444266 O\n0.431889 -0.002976 0.842017 O\n0.271879 0.703436 0.576204 O\n0.931889 0.502976 0.657983 O\n0.439441 0.132800 0.640035 O\n0.267534 0.957429 0.275417 O\n0.097104 0.035642 0.783270 O\n0.597104 0.464358 0.716730 O\n",
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{
"id": "jvasp-98577",
"created_at": "2022-09-04T14:36:11.626287Z",
"updated_at": "2022-09-04T14:36:11.626308Z",
"structure_string": "Nd12 Se4 Br4 N8\n1.0\n4.107489 0.000000 0.000000\n-0.000000 12.647301 0.000000\n0.000000 0.000000 13.280070\nNd Se Br N\n12 4 4 8\ndirect\n0.250000 0.889893 0.410918 Nd\n0.750000 0.384727 0.477716 Nd\n0.250000 0.615273 0.522284 Nd\n0.750000 0.844789 0.802111 Nd\n0.750000 0.389893 0.089082 Nd\n0.250000 0.155211 0.197889 Nd\n0.250000 0.344789 0.697889 Nd\n0.750000 0.115273 0.977716 Nd\n0.750000 0.110107 0.589082 Nd\n0.250000 0.610107 0.910918 Nd\n0.750000 0.655211 0.302111 Nd\n0.250000 0.884727 0.022284 Nd\n0.250000 0.353086 0.934948 Se\n0.750000 0.853086 0.565052 Se\n0.250000 0.146914 0.434948 Se\n0.750000 0.646914 0.065052 Se\n0.250000 0.441073 0.256890 Br\n0.750000 0.941073 0.243110 Br\n0.750000 0.558927 0.743110 Br\n0.250000 0.058927 0.756890 Br\n0.750000 0.933247 0.947079 N\n0.250000 0.433247 0.552921 N\n0.750000 0.227823 0.143041 N\n0.250000 0.772177 0.856959 N\n0.250000 0.066753 0.052921 N\n0.750000 0.272177 0.643041 N\n0.250000 0.727823 0.356959 N\n0.750000 0.566753 0.447079 N\n",
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{
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"structure_string": "K2 H2 I4 F24\n1.0\n-4.937769 4.937769 5.203949\n4.937769 -4.937769 5.203949\n4.937769 4.937769 -5.203949\nK H I F\n2 2 4 24\ndirect\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.250000 0.750000 0.500000 H\n0.750000 0.250000 0.500000 H\n0.656816 0.156816 0.813630 I\n0.343184 0.843184 0.186370 I\n0.156816 0.343184 0.500000 I\n0.843184 0.656816 0.500000 I\n0.148879 0.289747 0.697003 F\n0.648879 0.951876 0.859132 F\n0.092745 0.789747 0.140868 F\n0.548124 0.851122 0.140868 F\n0.407256 0.548124 0.697003 F\n0.048124 0.907256 0.697003 F\n0.210253 0.351121 0.302998 F\n0.592745 0.451876 0.302998 F\n0.851122 0.710253 0.302998 F\n0.710253 0.407256 0.859132 F\n0.789747 0.648879 0.697003 F\n0.708215 0.791786 0.500000 F\n0.289747 0.592745 0.140868 F\n0.451876 0.148879 0.859132 F\n0.351121 0.048124 0.140868 F\n0.291786 0.208214 0.500000 F\n0.208214 0.708215 0.916429 F\n0.791786 0.291786 0.083571 F\n0.861225 0.361225 0.500000 F\n0.361225 0.861225 0.500000 F\n0.138775 0.638775 0.500000 F\n0.638775 0.138775 0.500000 F\n0.951876 0.092745 0.302998 F\n0.907256 0.210253 0.859132 F\n",
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