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{
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{
"id": "jvasp-28565",
"created_at": "2022-09-04T14:35:41.223600Z",
"updated_at": "2022-09-04T14:35:41.223613Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.354234 0.000000 0.000000\n-1.677117 2.904850 0.000262\n0.000000 0.002719 29.227006\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.333286 0.666575 0.408805 Te\n0.333404 0.666812 0.278867 Te\n0.333518 0.667036 0.114581 Mo\n0.666679 0.333359 0.343874 Mo\n0.333113 0.666229 0.582526 W\n0.666495 0.332992 0.525263 Se\n0.666399 0.332800 0.639696 Se\n0.666902 0.333806 0.062761 S\n0.666795 0.333591 0.166468 S\n",
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{
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"structure_string": "Sr2 Ti2 Bi2 O1 F2\n1.0\n4.122653 -0.000000 0.000000\n-0.000000 4.122653 0.000000\n-2.061327 -2.061327 10.847176\nSr Ti Bi O F\n2 2 2 1 2\ndirect\n0.314797 0.314797 0.629596 Sr\n0.685202 0.685202 0.370405 Sr\n-0.000000 0.500000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.901766 0.901766 0.803535 Bi\n0.098233 0.098233 0.196465 Bi\n0.500000 0.500000 -0.000000 O\n0.749999 0.250000 0.500000 F\n0.250000 0.749999 0.500000 F\n",
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"formula_full": "Sr2 Ti2 Bi2 O1 F2",
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{
"id": "jvasp-54605",
"created_at": "2022-09-04T14:38:30.275625Z",
"updated_at": "2022-09-04T14:38:30.275642Z",
"structure_string": "Ba4 Zn2 Ag4 Se4 O4\n1.0\n0.000000 6.108202 0.019273\n6.108661 0.000000 0.000000\n0.000000 -3.022982 -10.060621\nBa Zn Ag Se O\n4 2 4 4 4\ndirect\n0.911723 0.500002 0.823446 Ba\n0.411723 -0.000002 0.823445 Ba\n0.588277 0.000002 0.176555 Ba\n0.088278 0.499998 0.176555 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.497019 0.250008 0.500006 Ag\n0.002982 0.750007 0.499994 Ag\n0.502981 0.749992 0.499994 Ag\n0.997019 0.249992 0.500006 Ag\n0.662530 0.499996 0.325046 Se\n0.162530 0.000004 0.325046 Se\n0.837470 -0.000004 0.674954 Se\n0.337470 0.500004 0.674954 Se\n0.717055 0.283032 0.000001 O\n0.217056 0.216968 0.000001 O\n0.782944 0.783032 -0.000000 O\n0.282944 0.716968 -0.000001 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.6036123999956535,
"density_atomic": 0.047995469427859434,
"volume": 375.0353984359975,
"volume_molar": 12.547310885357003,
"formula_full": "Ba4 Zn2 Ag4 Se4 O4",
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{
"id": "jvasp-117142",
"created_at": "2022-09-04T14:38:48.293278Z",
"updated_at": "2022-09-04T14:38:48.293296Z",
"structure_string": "Nd2 Co1 Te2 S2 O14\n1.0\n5.087883 0.098491 -1.562930\n-0.464358 7.156925 -3.561888\n0.021696 -0.143160 8.188522\nNd Co Te S O\n2 1 2 2 14\ndirect\n0.070142 0.251416 0.985621 Nd\n0.929858 0.748583 0.014378 Nd\n0.000000 0.000000 0.500000 Co\n0.500816 0.265895 0.647095 Te\n0.499184 0.734104 0.352904 Te\n0.751596 0.250290 0.262650 S\n0.248404 0.749709 0.737349 S\n0.724304 0.811722 0.254143 O\n0.275696 0.188277 0.745856 O\n0.262000 0.561748 0.116059 O\n0.737999 0.438252 0.883941 O\n0.186454 0.918185 0.905242 O\n0.813546 0.081814 0.094758 O\n0.127132 0.765790 0.558175 O\n0.464143 0.263624 0.234499 O\n0.741171 0.069490 0.656043 O\n0.872868 0.234210 0.441824 O\n0.135469 0.584841 0.734291 O\n0.864531 0.415158 0.265708 O\n0.535857 0.736375 0.765501 O\n0.258829 0.930509 0.343956 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.07092562525551382,
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"formula_full": "Nd2 Co1 Te2 S2 O14",
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{
"id": "jvasp-112533",
"created_at": "2022-09-04T14:38:41.176564Z",
"updated_at": "2022-09-04T14:38:41.176598Z",
"structure_string": "Yb2 Co1 Te2 S2 O14\n1.0\n5.016057 0.098694 -1.732817\n-1.440607 6.845123 -2.886135\n-0.142580 0.023297 7.925200\nYb Co Te S O\n2 1 2 2 14\ndirect\n0.136908 0.245775 0.512530 Yb\n0.863092 0.754225 0.487469 Yb\n0.500000 0.500000 -0.000001 Co\n0.107327 0.769510 0.142731 Te\n0.892673 0.230489 0.857268 Te\n0.565781 0.249577 0.248446 S\n0.434219 0.750423 0.751553 S\n0.552826 0.324143 0.779782 O\n0.447173 0.675857 0.220216 O\n0.119331 0.447276 0.852375 O\n0.880669 0.552723 0.147624 O\n0.568599 0.706327 0.934231 O\n0.431401 0.293673 0.065768 O\n0.724481 0.427967 0.425183 O\n0.750593 0.115504 0.205387 O\n0.149505 0.913295 0.402470 O\n0.275519 0.572032 0.574816 O\n0.668394 0.837702 0.730331 O\n0.331606 0.162298 0.269668 O\n0.249407 0.884496 0.794612 O\n0.850495 0.086705 0.597529 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 5.789775547582744,
"density_atomic": 0.07720941103889062,
"volume": 271.98756883953223,
"volume_molar": 7.799749640580252,
"formula_full": "Yb2 Co1 Te2 S2 O14",
"formula_reduced": "Yb2CoTe2(SO7)2",
"formula_anonymous": "AB2C2D2E14",
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"spacegroup": 2
},
{
"id": "jvasp-85697",
"created_at": "2022-09-04T14:36:16.118482Z",
"updated_at": "2022-09-04T14:36:16.118513Z",
"structure_string": "Fe2 Cu1 As2 H2 O10\n1.0\n4.969919 -0.006920 -1.243292\n-1.333717 5.048406 -1.310653\n-0.215258 -0.183836 7.738568\nFe Cu As H O\n2 1 2 2 10\ndirect\n0.813528 0.397023 0.807380 Fe\n0.186471 0.602977 0.192620 Fe\n0.000000 0.000000 0.000000 Cu\n0.289429 0.794923 0.675531 As\n0.710570 0.205077 0.324470 As\n0.235441 0.350961 0.630822 H\n0.764558 0.649040 0.369179 H\n0.851314 0.217066 0.555071 O\n0.148685 0.782934 0.444930 O\n0.981444 0.242164 0.231779 O\n0.018555 0.757836 0.768221 O\n0.435797 0.936853 0.188610 O\n0.411762 0.500066 0.672869 O\n0.135150 0.324844 0.956636 O\n0.564202 0.063147 0.811391 O\n0.588237 0.499934 0.327132 O\n0.864850 0.675156 0.043365 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "As-Cu-Fe-H-O",
"density": 4.229506293280816,
"density_atomic": 0.08889577206045467,
"volume": 191.23519157287862,
"volume_molar": 6.774383775984947,
"formula_full": "Fe2 Cu1 As2 H2 O10",
"formula_reduced": "Fe2CuAs2(HO5)2",
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{
"id": "jvasp-85775",
"created_at": "2022-09-04T14:36:09.228285Z",
"updated_at": "2022-09-04T14:36:09.228307Z",
"structure_string": "K2 Co1 H2 Se2 O10\n1.0\n5.202958 -0.152198 -0.654238\n-2.123209 6.083917 -2.096478\n-0.281821 0.248192 7.391607\nK Co H Se O\n2 1 2 2 10\ndirect\n0.324932 0.686238 0.266690 K\n0.675068 0.313762 0.733310 K\n0.000000 0.000000 0.000000 Co\n0.949750 0.021043 0.310739 H\n0.050251 0.978957 0.689261 H\n0.333730 0.733469 0.777006 Se\n0.666270 0.266531 0.222994 Se\n0.920086 0.264653 0.099909 O\n0.079914 0.735347 0.900090 O\n0.377089 0.181655 0.030554 O\n0.622912 0.818345 0.969446 O\n0.668215 0.111923 0.361435 O\n0.260871 0.473609 0.654715 O\n0.080985 0.978443 0.240221 O\n0.331785 0.888077 0.638565 O\n0.739130 0.526391 0.345285 O\n0.919015 0.021557 0.759779 O\n",
"nsites": 17,
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"elements": [
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"volume": 233.42838488126267,
"volume_molar": 8.269050536084823,
"formula_full": "K2 Co1 H2 Se2 O10",
"formula_reduced": "K2CoH2(SeO5)2",
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{
"id": "jvasp-23321",
"created_at": "2022-09-04T14:37:33.456231Z",
"updated_at": "2022-09-04T14:37:33.456256Z",
"structure_string": "Yb4 Be4 Si4 Ni2 O20\n1.0\n0.000000 4.581494 -0.050595\n7.460362 0.000000 0.000000\n0.000000 -0.001307 -10.057220\nYb Be Si Ni O\n4 4 4 2 20\ndirect\n0.996866 0.394623 0.170540 Yb\n0.003133 0.894623 0.329460 Yb\n0.003133 0.605377 0.829460 Yb\n0.996865 0.105377 0.670540 Yb\n0.447237 0.911763 0.845669 Be\n0.552761 0.088237 0.154332 Be\n0.447238 0.588237 0.345669 Be\n0.552761 0.411763 0.654332 Be\n0.514829 0.780483 0.580679 Si\n0.485169 0.280483 0.919321 Si\n0.485169 0.219517 0.419321 Si\n0.514830 0.719516 0.080679 Si\n-0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.253890 0.422838 0.975016 O\n0.720240 0.196504 0.030634 O\n0.279759 0.696504 0.469366 O\n0.279758 0.803495 0.969366 O\n0.720240 0.303496 0.530634 O\n0.253891 0.077161 0.475016 O\n0.746108 0.577161 0.024984 O\n0.746108 0.922838 0.524984 O\n0.791497 0.586295 0.349862 O\n0.725065 0.604420 0.627282 O\n0.208502 0.086295 0.150139 O\n0.208501 0.413705 0.650139 O\n0.319964 0.669452 0.211622 O\n0.680034 0.169452 0.288379 O\n0.274933 0.104420 0.872719 O\n0.680034 0.330548 0.788379 O\n0.725065 0.895580 0.127282 O\n0.274934 0.395580 0.372719 O\n0.791497 0.913705 0.849862 O\n0.319964 0.830548 0.711622 O\n",
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"density_atomic": 0.09890843266932835,
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"formula_full": "Yb4 Be4 Si4 Ni2 O20",
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{
"id": "jvasp-52408",
"created_at": "2022-09-04T14:35:42.512729Z",
"updated_at": "2022-09-04T14:35:42.512745Z",
"structure_string": "Na1 Cu2 H2 Se2 O10\n1.0\n4.091156 3.155767 -2.355377\n-4.091156 3.155767 2.355377\n-0.314299 0.000000 7.804134\nNa Cu H Se O\n1 2 2 2 10\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 0.500000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.291997 0.708004 0.801196 H\n0.708004 0.291997 0.198804 H\n0.912795 0.087206 0.690358 Se\n0.087206 0.912795 0.309641 Se\n0.183201 0.255019 0.256899 O\n0.744982 0.816800 0.256899 O\n0.816800 0.744982 0.743100 O\n0.255019 0.183201 0.743100 O\n0.180223 0.819778 0.178635 O\n0.765757 0.234244 0.448227 O\n0.329821 0.670180 0.947751 O\n0.819778 0.180223 0.821365 O\n0.234243 0.765757 0.551773 O\n0.670180 0.329821 0.052248 O\n",
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"formula_full": "Na1 Cu2 H2 Se2 O10",
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{
"id": "jvasp-23185",
"created_at": "2022-09-04T14:37:50.897950Z",
"updated_at": "2022-09-04T14:37:50.897977Z",
"structure_string": "Y4 Be4 Fe2 Si4 O20\n1.0\n0.000000 4.696276 -0.062320\n7.447212 0.000000 0.000000\n0.000000 0.036441 -9.950011\nY Be Fe Si O\n4 4 2 4 20\ndirect\n-0.003224 0.611212 0.174365 Y\n0.003224 0.111212 0.325635 Y\n0.003223 0.388787 0.825635 Y\n-0.003224 0.888787 0.674365 Y\n0.544349 0.914455 0.160279 Be\n0.455652 0.414455 0.339721 Be\n0.455652 0.085545 0.839721 Be\n0.544348 0.585545 0.660279 Be\n0.000000 0.000000 0.000000 Fe\n-0.000000 0.500000 0.500000 Fe\n0.484937 0.720886 0.922233 Si\n0.515063 0.220886 0.577767 Si\n0.515063 0.279114 0.077767 Si\n0.484937 0.779114 0.422233 Si\n0.304546 0.159204 0.702927 O\n0.695455 0.659204 0.797073 O\n0.699970 0.796960 0.039691 O\n0.300031 0.296960 0.460309 O\n0.751595 0.422405 0.025455 O\n0.699970 0.703040 0.539691 O\n0.248405 0.922405 0.474545 O\n0.695455 0.840796 0.297073 O\n0.751595 0.077595 0.525455 O\n0.706610 0.392105 0.634624 O\n0.300031 0.203040 0.960309 O\n0.208450 0.589057 0.666052 O\n0.208450 0.910943 0.166052 O\n0.791551 0.410943 0.333948 O\n0.293391 0.892105 0.865376 O\n0.304546 0.340796 0.202927 O\n0.706610 0.107895 0.134624 O\n0.293391 0.607894 0.365376 O\n0.248405 0.577595 0.974544 O\n0.791551 0.089057 0.833948 O\n",
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{
"id": "jvasp-119138",
"created_at": "2022-09-04T14:38:53.073856Z",
"updated_at": "2022-09-04T14:38:53.073882Z",
"structure_string": "Tb2 Ti2 Fe22 H1\n1.0\n4.692073 -0.000000 -0.000000\n-2.346036 5.929125 -0.007380\n-0.000000 -0.001591 11.856947\nTb Ti Fe H\n2 2 22 1\ndirect\n0.002868 0.005736 0.002763 Tb\n0.502652 0.005306 0.502779 Tb\n0.312908 0.625818 0.313914 Ti\n0.814405 0.628813 0.813427 Ti\n0.175925 0.351852 0.176155 Fe\n0.322756 0.645513 0.679275 Fe\n0.821079 0.642160 0.178888 Fe\n0.179874 0.359750 0.822079 Fe\n0.678230 0.356462 0.321717 Fe\n0.500236 0.501178 0.001180 Fe\n-0.000210 0.500763 0.501432 Fe\n0.000941 0.501178 0.001180 Fe\n0.500973 0.500763 0.501432 Fe\n0.252082 0.003789 0.749564 Fe\n0.751707 0.003789 0.749564 Fe\n0.676720 0.353441 0.676576 Fe\n0.250015 0.001423 0.251407 Fe\n0.116967 0.233934 0.616179 Fe\n0.614560 0.229121 0.115324 Fe\n0.387126 0.774254 0.886222 Fe\n0.885301 0.770603 0.386174 Fe\n0.610278 0.220557 0.888786 Fe\n0.108701 0.217404 0.391178 Fe\n0.890840 0.781683 0.608738 Fe\n0.389109 0.778219 0.110290 Fe\n0.751407 0.001423 0.251407 Fe\n0.502539 0.005078 0.002367 H\n",
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{
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"created_at": "2022-09-04T14:38:49.262802Z",
"updated_at": "2022-09-04T14:38:49.262834Z",
"structure_string": "Li8 V4 O8 F8\n1.0\n5.821688 -0.000247 -0.000059\n0.000247 5.914526 0.051551\n0.000085 -0.040706 8.265792\nLi V O F\n8 4 8 8\ndirect\n0.244952 0.258293 0.383741 Li\n0.244954 0.741708 0.116258 Li\n0.259730 0.500000 0.750001 Li\n0.507569 0.256617 0.993937 Li\n0.507574 0.743382 0.506066 Li\n0.745712 0.499999 0.250000 Li\n0.742668 0.249088 0.611900 Li\n0.742670 0.750911 0.888099 Li\n0.031577 0.242992 0.978450 V\n0.031582 0.757007 0.521548 V\n0.226001 0.000001 0.750000 V\n0.740430 -0.000001 0.249999 V\n0.779028 0.025737 0.032545 O\n0.779029 0.974262 0.467455 O\n0.219902 0.537513 0.497202 O\n0.219899 0.462488 0.002797 O\n0.004535 0.762951 0.740716 O\n0.246262 0.012137 0.982160 O\n0.004533 0.237048 0.759283 O\n0.246265 0.987863 0.517840 O\n0.985118 0.248513 0.244291 F\n0.478828 0.242239 0.749844 F\n0.478829 0.757762 0.750156 F\n0.516704 0.244704 0.255680 F\n0.516705 0.755294 0.244320 F\n0.756914 0.527920 0.493315 F\n0.756912 0.472079 0.006685 F\n0.985120 0.751487 0.255708 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.146216083583768,
"density_atomic": 0.09837529442552012,
"volume": 284.624306981859,
"volume_molar": 6.121598715579306,
"formula_full": "Li8 V4 O8 F8",
"formula_reduced": "Li2V(OF)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.272558823571429,
"spacegroup": 3
}
]
}