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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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"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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"volume_molar": 6.088601949778419,
"formula_full": "Yb4 Be4 Si4 Ni2 O20",
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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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"density_atomic": 0.0728274755816322,
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"formula_full": "K2 Co1 H2 Se2 O10",
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{
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"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",
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"formula_full": "Yb2 Co1 Te2 S2 O14",
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{
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"created_at": "2022-09-04T14:38:48.293278Z",
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"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",
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"formula_full": "Nd2 Co1 Te2 S2 O14",
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{
"id": "jvasp-40993",
"created_at": "2022-09-04T14:37:33.272684Z",
"updated_at": "2022-09-04T14:37:33.272709Z",
"structure_string": "Sr2 Mn1 Zn2 As2 O2\n1.0\n0.000000 -4.131335 0.000000\n-4.131335 0.000000 0.000000\n2.065667 2.065667 -9.389516\nSr Mn Zn As O\n2 1 2 2 2\ndirect\n0.587650 0.587650 0.175299 Sr\n0.412351 0.412351 0.824701 Sr\n0.000000 0.000000 0.000000 Mn\n0.750001 0.250000 0.500000 Zn\n0.250000 0.750001 0.500000 Zn\n0.166671 0.166671 0.333344 As\n0.833329 0.833329 0.666656 As\n0.500001 0.000000 0.000000 O\n0.000000 0.500001 0.000000 O\n",
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"formula_full": "Sr2 Mn1 Zn2 As2 O2",
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{
"id": "jvasp-28537",
"created_at": "2022-09-04T14:37:33.168665Z",
"updated_at": "2022-09-04T14:37:33.168674Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.354611 0.000000 0.000000\n-1.677305 2.904995 -0.001812\n0.000000 -0.019128 26.435489\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.666963 0.333924 0.523646 Te\n0.667289 0.334579 0.668011 Te\n0.332073 0.664145 0.103242 Mo\n0.333789 0.667577 0.595914 W\n0.667519 0.335037 0.341817 W\n0.664574 0.329146 0.040338 Se\n0.666216 0.332431 0.166197 Se\n0.334311 0.668622 0.399418 S\n0.333865 0.667729 0.284258 S\n",
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{
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"created_at": "2022-09-04T14:37:30.112657Z",
"updated_at": "2022-09-04T14:37:30.112689Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.360012 0.000537 -0.000087\n-1.680452 2.906258 0.139526\n0.000745 0.990814 20.107038\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.589320 0.179151 0.579822 Te\n0.525341 0.051235 0.770197 Te\n0.439740 0.879400 0.025213 Mo\n0.669587 0.338715 0.340689 Mo\n0.223963 0.448485 0.675087 W\n0.800943 0.601783 0.942237 Se\n0.745207 0.490330 0.108180 Se\n0.310870 0.621304 0.416262 S\n0.361627 0.722796 0.265156 S\n",
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"updated_at": "2022-09-04T14:37:30.468522Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.362222 -0.000000 -0.000000\n-1.681111 2.901516 -0.176742\n-0.000000 -1.283682 20.182690\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.386156 0.772312 0.437893 Te\n0.303386 0.606775 0.247506 Te\n0.166083 0.332167 0.005578 Mo\n0.488835 0.977670 0.692782 W\n0.678418 0.356837 0.342667 W\n0.786528 0.573056 0.609390 Se\n0.858244 0.716487 0.775942 Se\n0.466683 0.933364 0.930085 S\n0.532272 0.064542 0.080999 S\n",
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{
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"created_at": "2022-09-04T14:36:36.280636Z",
"updated_at": "2022-09-04T14:36:36.280664Z",
"structure_string": "Sr2 Fe2 Se2 O1 F2\n1.0\n3.975639 -0.000000 -0.854862\n-0.183794 3.971410 -0.854754\n0.031347 0.032396 9.817790\nSr Fe Se O F\n2 2 2 1 2\ndirect\n0.673659 0.673651 0.347317 Sr\n0.326343 0.326350 0.652683 Sr\n1.000001 0.500001 0.999999 Fe\n0.500001 0.000002 0.000003 Fe\n0.903574 0.903580 0.807144 Se\n0.096429 0.096421 0.192857 Se\n0.500001 0.500000 0.000000 O\n0.750001 0.249998 0.500001 F\n0.250001 0.750002 0.500000 F\n",
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{
"id": "jvasp-8368",
"created_at": "2022-09-04T14:37:05.008152Z",
"updated_at": "2022-09-04T14:37:05.008178Z",
"structure_string": "Sr2 Zn1 Cu2 S2 O2\n1.0\n3.933188 0.000000 -0.867707\n-0.191427 3.928527 -0.867707\n-0.003961 -0.004158 9.330175\nSr Zn Cu S O\n2 1 2 2 2\ndirect\n0.592244 0.592245 0.184487 Sr\n0.407756 0.407756 0.815512 Sr\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.499999 Cu\n0.250000 0.750000 0.499999 Cu\n0.827657 0.827658 0.655314 S\n0.172342 0.172342 0.344685 S\n0.500000 -0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n",
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{
"id": "jvasp-26526",
"created_at": "2022-09-04T14:37:05.149884Z",
"updated_at": "2022-09-04T14:37:05.149901Z",
"structure_string": "Ba2 Fe2 S2 O1 F2\n1.0\n4.019145 0.002279 -0.830363\n-0.173833 4.015262 -0.830722\n-0.011514 -0.011502 10.086259\nBa Fe S O F\n2 2 2 1 2\ndirect\n0.335103 0.335108 0.670208 Ba\n0.664887 0.664888 0.329795 Ba\n0.500040 0.999999 0.999998 Fe\n0.999997 0.500017 0.000002 Fe\n0.914558 0.914564 0.829094 S\n0.085430 0.085432 0.170907 S\n0.499994 0.499998 -0.000002 O\n0.750001 0.250001 0.500005 F\n0.249990 0.749995 0.499997 F\n",
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}