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{
"id": "jvasp-28731",
"created_at": "2022-09-04T14:37:33.807452Z",
"updated_at": "2022-09-04T14:37:33.807478Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.350475 -0.000015 -0.000013\n-1.675251 2.901606 0.000007\n-0.000151 0.000112 36.058337\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.666665 0.333353 0.414854 Te\n0.666676 0.333332 0.520821 Te\n0.333333 0.666672 0.099407 Mo\n0.666679 0.333358 0.274876 Mo\n0.666643 0.333285 0.660815 Mo\n0.333342 0.666682 0.467852 W\n0.333356 0.666691 0.321060 Se\n0.333319 0.666616 0.706956 Se\n0.333344 0.666704 0.228670 Se\n0.333311 0.666636 0.614594 Se\n0.666661 0.333347 0.057352 S\n0.666663 0.333319 0.141492 S\n",
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{
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"structure_string": "Sr4 Ca1 Fe2 S2 O6\n1.0\n3.891311 0.000000 0.000000\n0.000000 3.891473 0.000000\n0.000000 0.000000 16.772020\nSr Ca Fe S O\n4 1 2 2 6\ndirect\n0.000000 0.500000 0.203784 Sr\n0.500000 0.000000 0.796216 Sr\n0.000000 0.500000 0.417390 Sr\n0.500000 0.000000 0.582609 Sr\n0.500000 0.500000 0.000002 Ca\n0.500000 0.000000 0.319519 Fe\n0.000000 0.500000 0.680480 Fe\n0.500000 0.000000 0.111936 S\n0.000000 0.500000 0.888067 S\n0.000000 0.000000 0.302370 O\n0.500000 0.500000 0.302065 O\n0.500000 0.500000 0.697936 O\n0.000000 0.000000 0.697628 O\n0.500000 0.000000 0.435113 O\n0.000000 0.500000 0.564886 O\n",
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{
"id": "jvasp-101855",
"created_at": "2022-09-04T14:37:13.095276Z",
"updated_at": "2022-09-04T14:37:13.095307Z",
"structure_string": "H2 C4 S2 N2 O4\n1.0\n4.616567 0.011067 0.531423\n0.946582 5.993122 2.045002\n-0.092777 -0.053849 6.446713\nH C S N O\n2 4 2 2 4\ndirect\n0.431495 0.188086 0.596748 H\n0.431547 0.688087 0.096738 H\n0.915271 0.242000 0.718390 C\n0.629726 0.248191 0.851811 C\n0.915317 0.742007 0.218376 C\n0.629772 0.748192 0.351802 C\n0.599513 0.276588 0.098853 S\n0.599559 0.776580 0.598846 S\n0.411001 0.234663 0.737259 N\n0.411048 0.734670 0.237244 N\n0.949106 0.249159 0.527200 O\n0.949147 0.749182 0.027185 O\n0.139425 0.728085 0.348713 O\n0.139377 0.228093 0.848722 O\n",
"nsites": 14,
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"formula_full": "H2 C4 S2 N2 O4",
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{
"id": "jvasp-11046",
"created_at": "2022-09-04T14:37:19.707826Z",
"updated_at": "2022-09-04T14:37:19.707836Z",
"structure_string": "Sr4 Mn2 Cu2 S2 O6\n1.0\n3.877164 0.000000 -0.000000\n-0.000000 3.877164 -0.000000\n0.000000 0.000000 15.832524\nSr Mn Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184270 Sr\n0.000000 0.500000 0.815730 Sr\n0.500000 0.000000 0.413700 Sr\n0.000000 0.500000 0.586300 Sr\n0.000000 0.500000 0.305932 Mn\n0.500000 0.000000 0.694068 Mn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092040 S\n0.500000 0.000000 0.907960 S\n0.500000 0.500000 0.288580 O\n0.000000 0.000000 0.288580 O\n0.000000 0.000000 0.711420 O\n0.500000 0.500000 0.711420 O\n0.000000 0.500000 0.430437 O\n0.500000 0.000000 0.569563 O\n",
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"formula_full": "Sr4 Mn2 Cu2 S2 O6",
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{
"id": "jvasp-42975",
"created_at": "2022-09-04T14:37:27.058164Z",
"updated_at": "2022-09-04T14:37:27.058179Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n-5.162115 -0.027115 0.016678\n2.396326 5.417612 0.025328\n-0.072436 -2.289794 -8.751923\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.259302 0.683536 0.188772 Li\n0.756615 0.681008 0.689730 Li\n0.243654 0.321835 0.312097 Li\n0.739445 0.314946 0.809333 Li\n0.790114 0.769377 0.376740 Mn\n0.285997 0.758793 0.872494 Mn\n0.713376 0.237468 0.125078 Mn\n0.212277 0.233234 0.626195 Fe\n0.720833 0.261068 0.463550 B\n0.222226 0.256674 0.959647 B\n0.777771 0.739998 0.038251 B\n0.279212 0.741847 0.538371 B\n0.947906 0.188234 0.443321 O\n0.557776 0.820822 0.062943 O\n0.058237 0.821768 0.565002 O\n0.368827 0.705550 0.394076 O\n0.894844 0.690636 0.158022 O\n0.397657 0.690278 0.656174 O\n0.132426 0.297894 0.103525 O\n0.867470 0.699542 0.894333 O\n0.606165 0.309469 0.342964 O\n0.104538 0.305095 0.838912 O\n0.620563 0.293558 0.605294 O\n0.442760 0.177358 0.935166 O\n",
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"formula_full": "Li4 Mn3 Fe1 B4 O12",
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{
"id": "jvasp-29080",
"created_at": "2022-09-04T14:37:34.076048Z",
"updated_at": "2022-09-04T14:37:34.076072Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.404655 0.000000 0.000000\n-1.702328 2.948515 -0.000020\n0.000000 -0.000183 37.326241\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333361 0.666722 0.328861 Te\n0.666654 0.333305 0.424520 Te\n0.666690 0.333377 0.525093 Te\n0.333328 0.666658 0.227884 Te\n0.333297 0.666595 0.094913 Mo\n0.333339 0.666676 0.474792 Mo\n0.666679 0.333357 0.278348 W\n0.666684 0.333367 0.654818 W\n0.666533 0.333065 0.050833 Se\n0.666730 0.333461 0.139091 Se\n0.333241 0.666482 0.695194 S\n0.333464 0.666928 0.614400 S\n",
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{
"id": "jvasp-40129",
"created_at": "2022-09-04T14:37:19.429499Z",
"updated_at": "2022-09-04T14:37:19.429525Z",
"structure_string": "Ca2 Re2 H8 Cl2 O12\n1.0\n3.516902 7.117475 -0.000000\n-3.516902 7.117475 -0.000000\n0.000000 -0.000000 6.686298\nCa Re H Cl O\n2 2 8 2 12\ndirect\n0.412099 0.412099 0.250000 Ca\n0.587901 0.587901 0.750000 Ca\n0.242818 0.242818 0.750000 Re\n0.757183 0.757183 0.250000 Re\n0.839427 0.251395 0.066386 H\n0.160576 0.748605 0.566386 H\n0.748605 0.160576 0.933615 H\n0.251395 0.839427 0.433614 H\n0.160576 0.748605 0.933615 H\n0.839427 0.251395 0.433614 H\n0.251395 0.839427 0.066386 H\n0.748605 0.160576 0.566386 H\n0.116890 0.116890 0.250000 Cl\n0.883111 0.883111 0.750000 Cl\n0.316479 0.316479 0.540371 O\n0.683522 0.683522 0.040371 O\n0.683522 0.683522 0.459630 O\n0.316479 0.316479 0.959630 O\n0.372191 0.969251 0.750000 O\n0.627810 0.030750 0.250000 O\n0.030750 0.627810 0.250000 O\n0.969251 0.372191 0.750000 O\n0.706062 0.293938 0.500000 O\n0.293938 0.706062 0.000000 O\n0.293938 0.706062 0.500000 O\n0.706062 0.293938 0.000000 O\n",
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{
"id": "jvasp-11587",
"created_at": "2022-09-04T14:37:13.290664Z",
"updated_at": "2022-09-04T14:37:13.290682Z",
"structure_string": "Sr3 Mg1 Fe2 S2 O5\n1.0\n3.874221 0.000000 -0.000000\n-0.000000 3.874221 0.000000\n-1.937110 -1.937110 13.662099\nSr Mg Fe S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.636932 0.636932 0.273865 Sr\n0.363068 0.363068 0.726136 Sr\n0.750000 0.250000 0.500000 Mg\n0.069981 0.069981 0.139963 Fe\n0.930019 0.930019 0.860037 Fe\n0.193045 0.193045 0.386091 S\n0.806955 0.806955 0.613909 S\n0.076907 0.576907 0.153814 O\n0.577609 0.077609 0.155218 O\n0.922391 0.422391 0.844782 O\n0.423093 0.923093 0.846186 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-28724",
"created_at": "2022-09-04T14:37:19.618405Z",
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.312740 0.000000 0.000000\n-1.656370 2.869547 -0.000749\n0.000000 -0.008559 33.193169\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.334049 0.668098 0.730984 Te\n0.333732 0.667463 0.614893 Te\n0.332708 0.665416 0.084698 Mo\n0.666476 0.332951 0.276512 Mo\n0.333592 0.667184 0.468735 W\n0.667202 0.334404 0.673014 W\n0.333224 0.666446 0.327054 Se\n0.332996 0.665992 0.225950 Se\n0.665886 0.331771 0.038702 S\n0.666799 0.333595 0.422451 S\n0.666284 0.332568 0.130755 S\n0.667058 0.334114 0.515000 S\n",
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{
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.404920 -0.000000 0.000000\n-1.702461 2.948745 -0.000005\n0.000000 -0.000065 38.530552\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333354 0.666708 0.706250 Te\n0.666646 0.333291 0.045206 Te\n0.666649 0.333296 0.142839 Te\n0.333351 0.666704 0.608569 Te\n0.666689 0.333376 0.281815 Mo\n0.333314 0.666625 0.093945 W\n0.333311 0.666621 0.469654 W\n0.666688 0.333375 0.657496 W\n0.333354 0.666708 0.324563 Se\n0.333351 0.666705 0.239093 Se\n0.666642 0.333283 0.430581 S\n0.666645 0.333288 0.508738 S\n",
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{
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"updated_at": "2022-09-04T14:37:34.088205Z",
"structure_string": "Na4 Zr8 S4 N8 Cl4\n1.0\n0.000000 6.379323 -0.001584\n7.323312 0.000000 0.000000\n0.000000 -2.077595 -9.939141\nNa Zr S N Cl\n4 8 4 8 4\ndirect\n0.738255 0.875962 0.992456 Na\n0.238255 0.624038 0.992456 Na\n0.761744 0.375962 0.007543 Na\n0.261744 0.124038 0.007543 Na\n0.472967 0.633136 0.632748 Zr\n0.554238 0.880762 0.372659 Zr\n0.945760 0.380762 0.627340 Zr\n0.054238 0.619238 0.372659 Zr\n0.445761 0.119238 0.627340 Zr\n0.527031 0.366864 0.367251 Zr\n0.972967 0.866864 0.632748 Zr\n0.027032 0.133136 0.367251 Zr\n0.646676 0.122856 0.189797 S\n0.146676 0.377144 0.189797 S\n0.853323 0.622856 0.810203 S\n0.353323 0.877144 0.810203 S\n0.902560 0.866382 0.411752 N\n0.402561 0.633618 0.411752 N\n0.872409 0.385920 0.412643 N\n0.372410 0.114080 0.412644 N\n0.127589 0.614080 0.587356 N\n0.597438 0.366382 0.588247 N\n0.097438 0.133618 0.588247 N\n0.627589 0.885920 0.587356 N\n0.135869 0.870040 0.169737 Cl\n0.635868 0.629960 0.169737 Cl\n0.364130 0.370040 0.830263 Cl\n0.864130 0.129960 0.830263 Cl\n",
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],
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{
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"created_at": "2022-09-04T14:37:46.170328Z",
"updated_at": "2022-09-04T14:37:46.170351Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.357984 0.000000 -0.000000\n-1.678992 2.908080 -0.000066\n-0.000000 -0.000869 37.689336\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333355 0.666711 0.707668 Te\n0.333353 0.666706 0.607004 Te\n0.333321 0.666643 0.093955 Mo\n0.666695 0.333391 0.657594 Mo\n0.333313 0.666626 0.469593 W\n0.666678 0.333357 0.281796 W\n0.333360 0.666720 0.326331 Se\n0.666642 0.333283 0.050039 Se\n0.666643 0.333286 0.138139 Se\n0.333355 0.666711 0.237315 Se\n0.666643 0.333285 0.429111 S\n0.666638 0.333277 0.510201 S\n",
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]
}