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{
"id": "jvasp-28600",
"created_at": "2022-09-04T14:37:55.553200Z",
"updated_at": "2022-09-04T14:37:55.553216Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.349530 -0.000000 0.000000\n-1.674766 2.900760 0.001164\n0.000000 -0.007920 26.574710\nTe Mo Se S\n2 4 4 2\ndirect\n0.333917 0.667834 0.822263 Te\n0.333988 0.667977 0.679190 Te\n0.332750 0.665503 0.012668 Mo\n0.334082 0.668163 0.488833 Mo\n0.665876 0.331754 0.250688 Mo\n0.667286 0.334572 0.750726 Mo\n0.666129 0.332255 0.949977 Se\n0.667449 0.334897 0.426131 Se\n0.666045 0.332089 0.075368 Se\n0.667383 0.334766 0.551524 Se\n0.332537 0.665077 0.307781 S\n0.332553 0.665107 0.193597 S\n",
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{
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"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.290984 0.000000 0.000000\n-1.645492 2.850119 0.000059\n0.000000 0.000713 34.445938\nMo W Se S\n2 2 6 2\ndirect\n0.333335 0.666670 0.095120 Mo\n0.666691 0.333383 0.659670 Mo\n0.333348 0.666695 0.467127 W\n0.666621 0.333245 0.281001 W\n0.333343 0.666688 0.708569 Se\n0.666683 0.333366 0.046221 Se\n0.666692 0.333384 0.417902 Se\n0.666664 0.333329 0.144066 Se\n0.666671 0.333343 0.516366 Se\n0.333366 0.666734 0.610711 Se\n0.333280 0.666562 0.325788 S\n0.333298 0.666598 0.236209 S\n",
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{
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"structure_string": "Tl2 In1 Ga1 F6\n1.0\n-0.000000 4.483074 4.483074\n4.483074 0.000000 4.483074\n4.483074 4.483074 -0.000000\nTl In Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.749999 0.749999 0.749999 Tl\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ga\n0.285251 0.714748 0.714748 F\n0.285251 0.714748 0.285251 F\n0.714748 0.285251 0.714748 F\n0.714748 0.714748 0.285251 F\n0.285251 0.285251 0.714748 F\n0.714748 0.285251 0.285251 F\n",
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"density_atomic": 0.055493521038592675,
"volume": 180.20121651761028,
"volume_molar": 10.851970909922862,
"formula_full": "Tl2 In1 Ga1 F6",
"formula_reduced": "Tl2InGaF6",
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"spacegroup": 225
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{
"id": "jvasp-57079",
"created_at": "2022-09-04T14:37:42.565155Z",
"updated_at": "2022-09-04T14:37:42.565188Z",
"structure_string": "Rb2 Na1 Cr1 F6\n1.0\n5.154460 0.000000 2.975929\n1.718153 4.859673 2.975929\n0.000000 0.000000 5.951859\nRb Na Cr F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Cr\n0.229594 0.770405 0.770406 F\n0.229594 0.770405 0.229596 F\n0.770405 0.229595 0.770406 F\n0.229595 0.229595 0.770405 F\n0.770405 0.229595 0.229595 F\n0.770405 0.770405 0.229596 F\n",
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{
"id": "jvasp-4714",
"created_at": "2022-09-04T14:37:55.297458Z",
"updated_at": "2022-09-04T14:37:55.297485Z",
"structure_string": "Na2 Yb2 P4 S12\n1.0\n7.185695 -0.050108 -0.089868\n0.204145 7.222423 -0.036813\n2.343764 0.312327 9.139042\nYb Na P S\n2 2 4 12\ndirect\n0.956200 0.118553 0.725824 Yb\n0.043801 0.881447 0.274175 Yb\n0.517013 0.382111 0.313468 Na\n0.482988 0.617889 0.686532 Na\n0.719908 0.021371 0.072139 P\n0.280093 0.978629 0.927861 P\n0.055742 0.608079 0.562350 P\n0.944259 0.391921 0.437650 P\n0.697622 0.297266 0.574775 S\n0.302378 0.702733 0.425225 S\n0.856490 0.817285 0.957271 S\n0.153366 0.189648 0.420838 S\n0.092438 0.486199 0.750471 S\n0.656021 0.248150 0.971938 S\n0.344305 0.995702 0.713495 S\n0.907563 0.513800 0.249529 S\n0.143511 0.182715 0.042729 S\n0.655696 0.004298 0.286505 S\n0.846635 0.810352 0.579162 S\n0.343980 0.751850 0.028062 S\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:38:02.945838Z",
"updated_at": "2022-09-04T14:38:02.945866Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.195386 0.038832\n5.273883 0.000000 0.000000\n0.000000 -2.385931 -8.043097\nLi Mn P O\n4 4 4 16\ndirect\n0.134980 0.335264 0.792171 Li\n0.630850 0.825590 0.613015 Li\n0.134980 0.664735 0.292171 Li\n0.630850 0.174410 0.113014 Li\n0.032066 0.836582 0.920052 Mn\n0.507842 0.322120 0.728417 Mn\n0.032066 0.163418 0.420052 Mn\n0.507842 0.677879 0.228417 Mn\n0.260993 0.180147 0.167944 P\n0.749987 0.327561 0.493460 P\n0.260993 0.819852 0.667944 P\n0.749987 0.672439 0.993460 P\n0.422789 0.315747 0.153666 O\n0.770725 0.201653 0.332201 O\n0.295503 0.892564 0.211837 O\n0.196921 0.310179 0.304819 O\n0.681349 0.602221 0.454812 O\n0.933650 0.316106 0.613592 O\n0.622530 0.177750 0.562925 O\n0.681349 0.397779 0.954812 O\n0.422789 0.684252 0.653666 O\n0.770725 0.798346 0.832201 O\n0.295504 0.107435 0.711837 O\n0.196921 0.689820 0.804820 O\n0.622530 0.822249 0.062924 O\n0.121019 0.191493 0.997294 O\n0.121019 0.808506 0.497294 O\n0.933650 0.683894 0.113592 O\n",
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"density_atomic": 0.08065767234501606,
"volume": 347.14614476139366,
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"formula_full": "Li4 Mn4 P4 O16",
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{
"id": "jvasp-56861",
"created_at": "2022-09-04T14:37:57.282680Z",
"updated_at": "2022-09-04T14:37:57.282695Z",
"structure_string": "Sr2 C1 N2 Cl2\n1.0\n4.242814 0.000000 0.000000\n-2.121407 4.804322 -0.674457\n0.000000 -0.025833 7.264811\nSr C N Cl\n2 1 2 2\ndirect\n0.682537 0.365077 0.270076 Sr\n0.317462 0.634924 0.729923 Sr\n0.000000 0.000000 0.500000 C\n0.114917 0.229833 0.445517 N\n0.885082 0.770167 0.554483 N\n0.371304 0.742608 0.148939 Cl\n0.628695 0.257392 0.851061 Cl\n",
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{
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"created_at": "2022-09-04T14:37:55.263512Z",
"updated_at": "2022-09-04T14:37:55.263532Z",
"structure_string": "Ce2 Cu1 N2 O2\n1.0\n3.785625 0.000000 -1.070235\n-0.302566 3.773515 -1.070235\n-0.175774 -0.190432 6.608612\nCe Cu N O\n2 1 2 2\ndirect\n0.650797 0.650796 0.301593 Ce\n0.349204 0.349203 0.698405 Ce\n0.000000 0.000000 0.000000 Cu\n0.750001 0.250000 0.499999 N\n0.250000 0.749999 0.499999 N\n0.500001 -0.000000 -0.000000 O\n-0.000001 0.499999 -0.000001 O\n",
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"formula_full": "Ce2 Cu1 N2 O2",
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{
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"created_at": "2022-09-04T14:37:55.171024Z",
"updated_at": "2022-09-04T14:37:55.171048Z",
"structure_string": "Rb1 Au1 S2 O8\n1.0\n-4.237159 0.002262 0.020615\n1.357309 4.787682 0.005396\n-0.216746 -1.985650 -8.651590\nRb Au S O\n1 1 2 8\ndirect\n-0.000000 0.500000 -0.000000 Rb\n0.000000 -0.000000 0.500000 Au\n0.546732 0.123843 0.263779 S\n0.453268 0.876156 0.736220 S\n0.539291 0.630756 0.765399 O\n0.317183 0.040739 0.862748 O\n0.682818 0.959260 0.137251 O\n0.217777 0.754522 0.591657 O\n0.782224 0.245477 0.408342 O\n0.247746 0.901765 0.308658 O\n0.752255 0.098234 0.691341 O\n0.460710 0.369243 0.234600 O\n",
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"structure_string": "Dy2 Cu2 Se2 O2\n1.0\n3.879192 0.000000 -0.000000\n0.000000 3.879192 0.000000\n0.000000 0.000000 8.772442\nDy Cu Se O\n2 2 2 2\ndirect\n0.500000 0.000000 0.871075 Dy\n0.000000 0.500000 0.128925 Dy\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.685939 Se\n0.500000 0.000000 0.314061 Se\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"created_at": "2022-09-04T14:37:55.127265Z",
"updated_at": "2022-09-04T14:37:55.127287Z",
"structure_string": "Li2 V1 Ga3 O8\n1.0\n5.153675 0.028482 0.000862\n0.049488 5.471632 -0.009107\n0.055452 0.032598 6.513163\nLi V Ga O\n2 1 3 8\ndirect\n0.497145 0.099174 0.624033 Li\n0.002123 0.430433 0.127285 Li\n0.501124 0.084675 0.123523 V\n0.991951 0.415357 0.627088 Ga\n0.478401 0.577963 0.390971 Ga\n0.017170 0.908534 0.858237 Ga\n0.168798 0.082103 0.087690 O\n0.127525 0.098133 0.647655 O\n0.610490 0.377781 0.164421 O\n0.633068 0.419172 0.603341 O\n0.127883 0.543659 0.383901 O\n0.071549 0.583268 0.869404 O\n0.575141 0.905541 0.340244 O\n0.650682 0.974321 0.902113 O\n",
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{
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"created_at": "2022-09-04T14:37:59.955319Z",
"updated_at": "2022-09-04T14:37:59.955339Z",
"structure_string": "Ti1 V4 Co1 O12\n1.0\n6.685078 0.003938 -0.051766\n-0.707979 6.647485 0.051766\n-1.437021 1.291336 5.298433\nTi V Co O\n1 4 1 12\ndirect\n0.914198 0.914199 0.250000 Ti\n0.197479 0.603927 0.752083 V\n0.388977 0.800598 0.254093 V\n0.603926 0.197480 0.747917 V\n0.800598 0.388978 0.245907 V\n0.082237 0.082237 0.750000 Co\n0.816431 0.028620 0.862046 O\n0.622987 0.334690 0.437588 O\n0.635408 0.924402 0.249293 O\n0.657135 0.384513 0.938475 O\n0.334690 0.622988 0.062411 O\n0.186005 0.972556 0.129029 O\n0.384512 0.657136 0.561524 O\n0.924401 0.635408 0.250707 O\n0.087490 0.362356 0.777441 O\n0.028619 0.816432 0.637953 O\n0.362355 0.087490 0.722559 O\n0.972556 0.186005 0.370970 O\n",
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]
}