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{
"id": "jvasp-9465",
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"structure_string": "Ba2 Y1 Tl1 Fe2 O7\n1.0\n3.908135 0.000000 0.000000\n0.000000 3.908135 -0.000000\n-0.000000 0.000000 13.025072\nBa Y Tl Fe O\n2 1 1 2 7\ndirect\n0.500001 0.500001 0.201105 Ba\n0.500001 0.500001 0.798837 Ba\n0.500001 0.500001 0.500008 Y\n0.000000 0.000000 -0.000045 Tl\n0.000000 0.000000 0.361062 Fe\n0.000000 0.000000 0.638959 Fe\n0.000000 0.000000 0.215650 O\n0.500001 0.000000 0.391940 O\n0.000000 0.500001 0.391940 O\n0.000000 0.500001 0.608108 O\n0.500001 0.500001 -0.000029 O\n0.500001 0.000000 0.608108 O\n0.000000 0.000000 0.784381 O\n",
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"structure_string": "Li4 Mn2 P2 O8 F2\n1.0\n5.354030 -0.071173 -0.067175\n-0.488859 5.434052 0.038918\n-2.322773 -2.436921 6.627417\nLi Mn P O F\n4 2 2 8 2\ndirect\n0.136068 0.534741 0.097724 Li\n0.523179 0.191508 0.862006 Li\n0.501560 0.904771 0.477216 Li\n0.747909 0.428968 0.666844 Li\n0.000874 0.996600 0.016770 Mn\n0.008098 0.000493 0.501074 Mn\n0.659204 0.365347 0.259678 P\n0.345860 0.651176 0.781827 P\n0.368837 0.274562 0.093380 O\n0.698816 0.651047 0.398725 O\n0.623927 0.762574 0.953172 O\n0.855825 0.336936 0.143826 O\n0.705775 0.195302 0.397550 O\n0.345157 0.363929 0.660144 O\n0.307098 0.831905 0.651298 O\n0.107966 0.647194 0.860480 O\n0.819538 0.118751 0.746872 F\n0.172197 0.875837 0.272837 F\n",
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{
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"updated_at": "2022-09-04T14:38:15.447293Z",
"structure_string": "K2 Si2 P2 C2 O14\n1.0\n0.000000 4.877628 -0.405292\n5.963782 0.000000 0.000000\n0.000000 0.677289 -9.251108\nK Si P C O\n2 2 2 2 14\ndirect\n0.899059 0.702735 0.158422 K\n0.100941 0.202736 0.841578 K\n0.273745 0.228963 0.343150 Si\n0.726256 0.728963 0.656850 Si\n0.295107 0.729769 0.440719 P\n0.704893 0.229769 0.559281 P\n0.464488 0.230445 0.103134 C\n0.535513 0.730445 0.896866 C\n0.400892 0.730320 0.782401 O\n0.729609 0.430643 0.659635 O\n0.728900 0.028231 0.659279 O\n0.070026 0.730091 0.574356 O\n0.417609 0.229253 0.508436 O\n0.582392 0.729253 0.491564 O\n0.599108 0.230320 0.217599 O\n0.271100 0.528231 0.340721 O\n0.270391 0.930643 0.340365 O\n0.806505 0.730459 0.844346 O\n0.193496 0.230459 0.155654 O\n0.431263 0.731238 0.026701 O\n0.929975 0.230091 0.425644 O\n0.568737 0.231238 -0.026701 O\n",
"nsites": 22,
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"density_atomic": 0.0822523868510894,
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"formula_full": "K2 Si2 P2 C2 O14",
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"formula_anonymous": "ABCDE7",
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{
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"created_at": "2022-09-04T14:38:28.603858Z",
"updated_at": "2022-09-04T14:38:28.603872Z",
"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n0.000000 5.002027 0.043131\n6.497842 0.000000 0.000000\n0.000000 -0.771247 -8.616011\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.843434 0.250000 0.896406 Li\n0.156566 0.750000 0.103594 Li\n0.783095 0.750000 0.677963 Sn\n0.216905 0.250000 0.322037 Sn\n0.742513 0.250000 0.584816 P\n0.257487 0.750000 0.415184 P\n0.618689 0.750000 0.949538 C\n0.381311 0.250000 0.050462 C\n0.536740 0.250000 0.182917 O\n0.179962 0.933752 0.305027 O\n0.179962 0.566248 0.305027 O\n0.886283 0.250000 0.437700 O\n0.562510 0.750000 0.465476 O\n0.437490 0.250000 0.534524 O\n0.463260 0.750000 0.817083 O\n0.820038 0.433752 0.694973 O\n0.820038 0.066248 0.694973 O\n0.534153 0.750000 0.079416 O\n0.465847 0.250000 0.920584 O\n0.882471 0.750000 0.927222 O\n0.113717 0.750000 0.562300 O\n0.117529 0.250000 0.072778 O\n",
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"density_atomic": 0.07862064373614588,
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{
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"created_at": "2022-09-04T14:38:27.415062Z",
"updated_at": "2022-09-04T14:38:27.415074Z",
"structure_string": "Ca2 Mg5 Si8 O22 F2\n1.0\n5.272691 0.014526 0.640163\n1.945797 8.438209 4.707356\n0.017768 -0.002750 10.316402\nCa Mg Si O F\n2 5 8 22 2\ndirect\n0.500000 0.277189 0.445624 Ca\n0.500000 0.722812 0.554376 Ca\n0.500000 0.088279 0.823444 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.911722 0.176556 Mg\n0.000001 0.824314 0.351371 Mg\n0.000000 0.175686 0.648629 Mg\n0.701228 0.367792 0.832504 Si\n0.805765 0.881513 0.657110 Si\n0.298773 0.799704 0.832504 Si\n0.805765 0.538623 0.342890 Si\n0.298772 0.632209 0.167496 Si\n0.194236 0.461378 0.657110 Si\n0.701228 0.200297 0.167496 Si\n0.194235 0.118488 0.342890 Si\n0.209602 0.114914 0.499308 O\n0.591249 0.533842 0.238376 O\n0.104844 0.787267 0.726924 O\n0.209602 0.614222 0.500692 O\n0.291693 0.656418 0.000000 O\n0.895157 0.212733 0.273075 O\n0.725139 0.051183 0.660964 O\n0.790399 0.385779 0.499307 O\n0.725140 0.712148 0.339035 O\n0.218771 0.971364 0.831188 O\n0.895157 0.485809 0.726924 O\n0.274861 0.287852 0.660965 O\n0.790399 0.885086 0.500692 O\n0.781230 0.028637 0.168812 O\n0.408752 0.466159 0.761624 O\n0.708308 0.343583 -0.000000 O\n0.274861 0.948817 0.339035 O\n0.408751 0.227783 0.238376 O\n0.591249 0.772218 0.761624 O\n0.218771 0.802551 0.168812 O\n0.104843 0.514191 0.273076 O\n0.781230 0.197449 0.831187 O\n0.712893 0.896989 -0.000000 F\n0.287107 0.103011 -0.000000 F\n",
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{
"id": "jvasp-29183",
"created_at": "2022-09-04T14:35:47.829858Z",
"updated_at": "2022-09-04T14:35:47.829885Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.401934 0.000000 0.000000\n-1.700966 2.946670 0.000344\n0.000000 0.004238 35.550331\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333315 0.666633 0.335831 Te\n0.333165 0.666334 0.712352 Te\n0.333471 0.666946 0.230209 Te\n0.333328 0.666660 0.606772 Te\n0.333438 0.666878 0.089003 Mo\n0.666705 0.333414 0.282998 Mo\n0.666559 0.333119 0.659627 Mo\n0.333253 0.666510 0.471284 W\n0.666825 0.333652 0.042686 Se\n0.666693 0.333387 0.135418 Se\n0.666689 0.333378 0.428845 S\n0.666547 0.333096 0.513724 S\n",
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{
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"created_at": "2022-09-04T14:36:07.209079Z",
"updated_at": "2022-09-04T14:36:07.209105Z",
"structure_string": "K4 Nb11 Al2 O20 F1\n1.0\n-4.447355 4.447355 6.398458\n4.447355 -4.447355 6.398458\n4.447355 4.447355 -6.398458\nK Nb Al O F\n4 11 2 20 1\ndirect\n0.191918 0.499999 0.691918 K\n0.808081 0.500000 0.308081 K\n0.499999 0.191918 0.691918 K\n0.500000 0.808081 0.308081 K\n0.999341 0.675845 0.000000 Nb\n0.324156 0.324156 0.323497 Nb\n0.000659 0.000659 0.676501 Nb\n0.000000 0.000000 0.000000 Nb\n0.683629 0.683629 0.000000 Nb\n0.316372 0.316372 0.000000 Nb\n0.675844 0.675844 0.676501 Nb\n0.999341 0.999341 0.323497 Nb\n0.000659 0.324156 0.000000 Nb\n0.675845 0.999341 0.000000 Nb\n0.324156 0.000659 0.000000 Nb\n0.250000 0.750000 0.499999 Al\n0.750000 0.250000 0.499999 Al\n0.829784 0.170217 0.000000 O\n0.170217 0.829784 0.000000 O\n0.165798 0.505255 0.339458 O\n0.165798 0.826338 0.660541 O\n0.826338 0.165798 0.660541 O\n0.505255 0.165798 0.339458 O\n0.834202 0.173661 0.339458 O\n0.834202 0.494745 0.660541 O\n0.173661 0.834202 0.339458 O\n0.839312 0.839312 0.331011 O\n0.160688 0.160688 0.668988 O\n0.491700 0.491700 0.331011 O\n0.491700 0.160689 0.000000 O\n0.160689 0.491700 0.000000 O\n0.839312 0.508300 0.000000 O\n0.508300 0.839312 0.000000 O\n0.508300 0.508300 0.668988 O\n0.170216 0.170216 0.340432 O\n0.494745 0.834202 0.660541 O\n0.829784 0.829784 0.659567 O\n0.500000 0.500000 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:36:06.744564Z",
"updated_at": "2022-09-04T14:36:06.744589Z",
"structure_string": "Cr2 P4 H30 N4 O22\n1.0\n6.274911 6.016025 -1.699370\n-6.274911 6.016025 1.699370\n0.015969 0.000000 7.416279\nCr P H N O\n2 4 30 4 22\ndirect\n0.780449 0.219551 0.218429 Cr\n0.219552 0.780449 0.781572 Cr\n0.755511 0.494068 0.853422 P\n0.505933 0.244490 0.853422 P\n0.244490 0.505932 0.146578 P\n0.494068 0.755511 0.146578 P\n0.026557 0.973443 0.816485 H\n0.967932 0.168414 0.999248 H\n0.831586 0.032069 0.999248 H\n0.032069 0.831586 0.000753 H\n0.168414 0.967932 0.000753 H\n0.144226 0.271693 0.766949 H\n0.979318 0.350334 0.737618 H\n0.271693 0.144226 0.233051 H\n0.973444 0.026557 0.183515 H\n0.649667 0.020683 0.737618 H\n0.020683 0.649667 0.262382 H\n0.350334 0.979318 0.262382 H\n0.728308 0.855775 0.766949 H\n0.399465 0.737599 0.541702 H\n0.855775 0.728308 0.233051 H\n0.600536 0.262402 0.458298 H\n0.262402 0.600536 0.541702 H\n0.316043 0.316043 0.000000 H\n0.041720 0.352124 0.340871 H\n0.647876 0.958281 0.340871 H\n0.958281 0.647876 0.659129 H\n0.352125 0.041720 0.659129 H\n0.683958 0.683958 -0.000000 H\n0.759148 0.004787 0.524368 H\n0.737599 0.399465 0.458298 H\n0.004787 0.759147 0.475632 H\n0.240853 0.995214 0.475632 H\n0.588197 0.411804 0.285802 H\n0.411804 0.588197 0.714198 H\n0.995214 0.240853 0.524368 H\n0.901639 0.098362 0.084378 N\n0.098362 0.901639 0.915622 N\n0.664045 0.335956 0.372462 N\n0.335956 0.664045 0.627538 N\n0.490492 0.850673 0.295050 O\n0.030917 0.253245 0.739275 O\n0.746756 0.969084 0.739275 O\n0.254498 0.980971 0.617493 O\n0.019029 0.745503 0.617493 O\n0.745503 0.019029 0.382507 O\n0.980971 0.254498 0.382507 O\n0.411997 0.588003 0.211246 O\n0.588003 0.411997 0.788754 O\n0.149328 0.509508 0.295050 O\n0.588595 0.178547 0.049606 O\n0.850673 0.490492 0.704950 O\n0.660234 0.716294 0.142581 O\n0.283707 0.339767 0.142581 O\n0.339767 0.283707 0.857419 O\n0.716294 0.660234 0.857419 O\n0.411406 0.821454 0.950394 O\n0.178547 0.588595 0.950394 O\n0.821454 0.411406 0.049606 O\n0.969084 0.746756 0.260725 O\n0.509509 0.149328 0.704950 O\n0.253245 0.030917 0.260725 O\n",
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{
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"created_at": "2022-09-04T14:35:52.126431Z",
"updated_at": "2022-09-04T14:35:52.126452Z",
"structure_string": "Ba4 Tl2 Cu2 Hg1 O10\n1.0\n3.877537 -0.000000 -0.353030\n-0.032141 3.877404 -0.353030\n0.026976 0.027200 21.767455\nBa Tl Cu Hg O\n4 2 2 1 10\ndirect\n0.341826 0.341825 0.683650 Ba\n0.568382 0.568380 0.136762 Ba\n0.431621 0.431619 0.863238 Ba\n0.658176 0.658174 0.316350 Ba\n0.223567 0.223566 0.447133 Tl\n0.776435 0.776433 0.552868 Tl\n0.113623 0.113622 0.227245 Cu\n0.886380 0.886377 0.772756 Cu\n0.000000 0.000000 0.000000 Hg\n0.272100 0.272099 0.544199 O\n0.387271 0.887269 0.774540 O\n0.112731 0.612730 0.225460 O\n0.823811 0.823809 0.647619 O\n0.887272 0.387270 0.774540 O\n0.727902 0.727900 0.455801 O\n0.953316 0.953313 0.906628 O\n0.176191 0.176190 0.352381 O\n0.046686 0.046686 0.093372 O\n0.612731 0.112730 0.225460 O\n",
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{
"id": "jvasp-98114",
"created_at": "2022-09-04T14:36:08.780433Z",
"updated_at": "2022-09-04T14:36:08.780455Z",
"structure_string": "Sr4 Co2 Se4 Cl4 O12\n1.0\n5.377288 0.000000 -0.250177\n0.000000 6.439534 0.000000\n-0.054835 0.000000 12.280490\nSr Co Se Cl O\n4 2 4 4 12\ndirect\n0.012385 0.302838 0.234444 Sr\n0.987614 0.697162 0.765556 Sr\n0.487614 0.802838 0.265556 Sr\n0.512385 0.197162 0.734444 Sr\n-0.000000 0.000000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n0.992746 0.763863 0.072093 Se\n0.492745 0.736136 0.572093 Se\n0.507254 0.263863 0.427906 Se\n0.007254 0.236137 0.927907 Se\n0.049087 0.330918 0.605052 Cl\n0.549087 0.169082 0.105052 Cl\n0.450912 0.830918 0.894948 Cl\n0.950913 0.669081 0.394948 Cl\n0.222150 0.573718 0.103533 O\n0.257034 0.377833 0.878785 O\n0.437776 0.429961 0.322612 O\n0.742965 0.622166 0.121215 O\n0.242964 0.877833 0.621215 O\n0.722150 0.926281 0.603533 O\n0.777849 0.426281 0.896466 O\n0.562224 0.570039 0.677388 O\n0.277850 0.073718 0.396467 O\n0.937775 0.070039 0.822612 O\n0.757035 0.122166 0.378785 O\n0.062224 0.929960 0.177388 O\n",
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"density_atomic": 0.0611547429817332,
"volume": 425.15099781820925,
"volume_molar": 9.84738135813734,
"formula_full": "Sr4 Co2 Se4 Cl4 O12",
"formula_reduced": "Sr2CoSe2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
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},
{
"id": "jvasp-86519",
"created_at": "2022-09-04T14:36:06.397511Z",
"updated_at": "2022-09-04T14:36:06.397535Z",
"structure_string": "K2 Na2 Nd2 Nb2 O10\n1.0\n5.769467 -0.000000 0.000000\n0.000000 5.769467 0.000000\n0.000000 0.000000 8.303880\nK Na Nd Nb O\n2 2 2 2 10\ndirect\n0.250000 0.750000 0.000000 K\n0.750000 0.250000 0.000000 K\n0.250000 0.250000 0.757861 Na\n0.750000 0.750000 0.242139 Na\n0.250000 0.750000 0.500000 Nd\n0.750000 0.250000 0.500000 Nd\n0.250000 0.250000 0.255829 Nb\n0.750000 0.750000 0.744171 Nb\n0.981988 0.518013 0.671540 O\n0.518013 0.981988 0.671540 O\n0.250000 0.250000 0.030520 O\n0.481988 0.481988 0.328460 O\n0.981988 0.981988 0.671540 O\n0.750000 0.750000 0.969480 O\n0.518013 0.518013 0.671540 O\n0.018012 0.018012 0.328460 O\n0.481988 0.018012 0.328460 O\n0.018012 0.481988 0.328460 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "K-Na-Nb-Nd-O",
"density": 4.556519964496791,
"density_atomic": 0.06512084890501171,
"volume": 276.4091731398593,
"volume_molar": 9.247638600019133,
"formula_full": "K2 Na2 Nd2 Nb2 O10",
"formula_reduced": "KNaNdNbO5",
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{
"id": "jvasp-28568",
"created_at": "2022-09-04T14:36:07.971449Z",
"updated_at": "2022-09-04T14:36:07.971476Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.360176 0.000000 0.000000\n-1.680088 2.906744 0.139395\n0.000000 0.994071 20.100819\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.586656 0.173309 0.588367 Te\n0.522620 0.045239 0.778807 Te\n0.441435 0.882870 0.020884 Mo\n0.670576 0.341153 0.336476 Mo\n0.221299 0.442599 0.683633 W\n0.309345 0.618691 0.419474 Se\n0.365142 0.730285 0.253468 Se\n0.800179 0.600358 0.945293 S\n0.749346 0.498691 0.096440 S\n",
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"elements": [
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],
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"volume_molar": 13.105685860153919,
"formula_full": "Te2 Mo2 W1 Se2 S2",
"formula_reduced": "Te2Mo2W(SeS)2",
"formula_anonymous": "AB2C2D2E2",
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]
}