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{
"id": "jvasp-107264",
"created_at": "2022-09-04T14:37:01.875235Z",
"updated_at": "2022-09-04T14:37:01.875243Z",
"structure_string": "Zr3 S2\n1.0\n4.640474 0.013697 1.370566\n1.028078 4.525179 1.370566\n0.017106 0.013697 4.838610\nZr S\n3 2\ndirect\n0.160188 0.839813 0.500001 Zr\n0.500000 0.160189 0.839812 Zr\n0.839811 0.500001 0.160189 Zr\n0.335654 0.335654 0.335654 S\n0.664346 0.664347 0.664347 S\n",
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{
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"structure_string": "In2 Ag2 W4 O16\n1.0\n0.000000 5.092422 0.003123\n5.883789 0.000000 0.000000\n0.000000 -0.184421 -10.271058\nIn Ag W O\n2 2 4 16\ndirect\n0.250000 0.313037 0.500000 In\n0.750000 0.686963 0.500000 In\n0.250000 0.311593 0.000000 Ag\n0.750000 0.688407 0.000000 Ag\n0.746094 0.177098 0.741972 W\n0.753906 0.177098 0.258029 W\n0.253906 0.822902 0.258029 W\n0.246094 0.822902 0.741972 W\n0.104836 0.622169 0.615962 O\n0.604835 0.377832 0.615962 O\n0.895164 0.377832 0.384038 O\n0.384206 0.631230 0.855233 O\n0.449523 0.102186 0.367833 O\n0.550477 0.897814 0.632167 O\n0.561530 0.904254 0.168474 O\n0.061530 0.095746 0.168474 O\n0.938469 0.904254 0.831526 O\n0.395164 0.622169 0.384038 O\n0.115794 0.631230 0.144767 O\n0.050477 0.102186 0.632167 O\n0.884206 0.368770 0.855233 O\n0.949523 0.897814 0.367834 O\n0.438470 0.095746 0.831526 O\n0.615794 0.368770 0.144768 O\n",
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{
"id": "jvasp-91948",
"created_at": "2022-09-04T14:36:20.386844Z",
"updated_at": "2022-09-04T14:36:20.386872Z",
"structure_string": "Mn6 Sn2\n1.0\n0.000000 0.000000 -4.292593\n-2.725574 -4.720697 0.000000\n-2.725574 4.720697 -0.000000\nMn Sn\n6 2\ndirect\n0.749999 0.850243 0.700499 Mn\n0.749999 0.850242 0.149757 Mn\n0.749999 0.299500 0.149756 Mn\n0.250000 0.149756 0.299500 Mn\n0.250000 0.149757 0.850242 Mn\n0.250000 0.700499 0.850243 Mn\n0.250000 0.666669 0.333329 Sn\n0.749999 0.333329 0.666669 Sn\n",
"nsites": 8,
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"volume": 110.4622314978696,
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"formula_full": "Mn6 Sn2",
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"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-18209",
"created_at": "2022-09-04T14:38:11.654371Z",
"updated_at": "2022-09-04T14:38:11.654401Z",
"structure_string": "Mn6 Sn2\n1.0\n2.725467 -4.720647 0.000000\n2.725467 4.720647 -0.000000\n-0.000000 -0.000000 4.292526\nMn Sn\n6 2\ndirect\n0.299523 0.149761 0.750001 Mn\n0.149761 0.850240 0.250000 Mn\n0.149761 0.299523 0.250000 Mn\n0.850240 0.700479 0.750001 Mn\n0.850240 0.149761 0.750001 Mn\n0.700479 0.850240 0.250000 Mn\n0.333333 0.666668 0.750001 Sn\n0.666668 0.333333 0.250000 Sn\n",
"nsites": 8,
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"spacegroup": 194
},
{
"id": "jvasp-116492",
"created_at": "2022-09-04T14:38:50.903678Z",
"updated_at": "2022-09-04T14:38:50.903722Z",
"structure_string": "Tb4 Co6 Si10\n1.0\n7.607271 -0.012697 -2.121901\n-1.465371 4.985322 -5.947475\n-0.018970 0.012697 7.897638\nTb Co Si\n4 6 10\ndirect\n0.867943 0.133885 0.734059 Tb\n0.132057 0.866115 0.265942 Tb\n0.399826 0.633885 0.765942 Tb\n0.600174 0.366115 0.234059 Tb\n0.471094 0.862227 0.608867 Co\n0.746639 0.637772 0.108866 Co\n0.528906 0.137772 0.391134 Co\n0.000000 0.750000 0.750001 Co\n0.000000 0.250000 0.250000 Co\n0.253361 0.362228 0.891134 Co\n0.741867 0.899337 0.842531 Si\n0.500000 0.250000 0.750000 Si\n0.500000 0.750000 0.250000 Si\n0.227714 0.477714 0.250000 Si\n0.772286 0.022286 0.250000 Si\n0.772286 0.522286 0.750000 Si\n0.227714 0.977714 0.750001 Si\n0.056807 0.399337 0.657470 Si\n0.943193 0.600662 0.342531 Si\n0.258133 0.100663 0.157469 Si\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.0356262419946605,
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"formula_full": "Tb4 Co6 Si10",
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{
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"created_at": "2022-09-04T14:35:55.461894Z",
"updated_at": "2022-09-04T14:35:55.461926Z",
"structure_string": "Li4 Mn2 Cr3 Co3 O16\n1.0\n5.668435 -0.004395 0.005322\n2.804418 4.925991 0.003057\n0.027524 0.020142 9.214438\nLi Mn Cr Co O\n4 2 3 3 16\ndirect\n0.332180 0.332183 0.107943 Li\n0.006704 0.006832 0.004932 Li\n0.004622 0.004546 0.502502 Li\n0.665300 0.665329 0.601919 Li\n0.331980 0.331972 0.508379 Mn\n0.665133 0.665188 0.013149 Mn\n0.172445 0.654895 0.786312 Cr\n0.654815 0.172521 0.786310 Cr\n0.826549 0.826516 0.285890 Cr\n0.831000 0.341433 0.287124 Co\n0.171523 0.171596 0.786939 Co\n0.341467 0.830968 0.287125 Co\n0.834530 0.834613 0.902419 O\n0.334208 0.832976 0.901060 O\n0.663594 0.663563 0.396196 O\n0.960796 0.517432 0.156418 O\n0.517446 0.960801 0.156433 O\n0.167501 0.167469 0.399047 O\n0.477592 0.037984 0.656746 O\n0.480550 0.480626 0.655482 O\n0.668537 0.164711 0.401347 O\n0.001740 0.001697 0.193799 O\n0.001140 0.001223 0.692419 O\n0.332549 0.332622 0.900521 O\n0.520192 0.520161 0.162645 O\n0.164757 0.668489 0.401332 O\n0.037948 0.477650 0.656735 O\n0.832887 0.334306 0.901038 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.686190297322031,
"density_atomic": 0.10877824133157668,
"volume": 257.40441890994265,
"volume_molar": 5.536163010434573,
"formula_full": "Li4 Mn2 Cr3 Co3 O16",
"formula_reduced": "Li4Mn2Cr3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
},
{
"id": "jvasp-116515",
"created_at": "2022-09-04T14:38:31.920171Z",
"updated_at": "2022-09-04T14:38:31.920191Z",
"structure_string": "Li4 Nb3 Cr3 Ni2 O16\n1.0\n5.927971 -0.003925 0.058876\n2.904791 5.167498 0.058876\n0.077860 0.045517 9.716219\nLi Nb Cr Ni O\n4 3 3 2 16\ndirect\n0.338851 0.338852 0.099472 Li\n0.986752 0.986756 0.998210 Li\n0.968400 0.968402 0.509725 Li\n0.667817 0.667819 0.617414 Li\n0.171553 0.171554 0.783993 Nb\n0.837190 0.341040 0.287419 Nb\n0.341038 0.837191 0.287419 Nb\n0.171092 0.662145 0.786984 Cr\n0.830471 0.830473 0.283038 Cr\n0.662144 0.171094 0.786984 Cr\n0.339009 0.339010 0.518961 Ni\n0.669291 0.669294 0.995718 Ni\n0.839235 0.839238 0.887960 O\n0.838057 0.319640 0.897518 O\n0.669376 0.669378 0.405052 O\n0.519242 0.971931 0.162669 O\n0.971929 0.519244 0.162669 O\n0.162491 0.162492 0.403814 O\n0.034960 0.491490 0.663756 O\n0.482910 0.482911 0.672347 O\n0.157868 0.678663 0.394509 O\n-0.001311 -0.001310 0.180568 O\n0.999780 0.999783 0.685677 O\n0.334650 0.334652 0.898921 O\n0.517399 0.517401 0.165598 O\n0.678662 0.157869 0.394509 O\n0.491489 0.034961 0.663756 O\n0.319638 0.838059 0.897518 O\n",
"nsites": 28,
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"density_atomic": 0.09405007262113525,
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"formula_full": "Li4 Nb3 Cr3 Ni2 O16",
"formula_reduced": "Li4Nb3Cr3(NiO8)2",
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},
{
"id": "jvasp-41623",
"created_at": "2022-09-04T14:37:42.022822Z",
"updated_at": "2022-09-04T14:37:42.022850Z",
"structure_string": "Ti1 Mn1 Rh2\n1.0\n0.000000 3.067309 3.067309\n3.067309 0.000000 3.067309\n3.067309 3.067309 0.000000\nTi Mn Rh\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Ti\n0.250001 0.250001 0.250001 Mn\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
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],
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"formula_full": "Ti1 Mn1 Rh2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-42411",
"created_at": "2022-09-04T14:38:15.045599Z",
"updated_at": "2022-09-04T14:38:15.045626Z",
"structure_string": "Ti6 Mn2 O16\n1.0\n2.963552 -5.133022 -0.000000\n2.963552 5.133022 -0.000000\n-0.000000 -0.000000 8.753147\nTi Mn O\n6 2 16\ndirect\n0.166609 0.833391 0.793762 Ti\n0.666781 0.833390 0.793762 Ti\n0.166609 0.333219 0.793762 Ti\n0.833390 0.666781 0.293762 Ti\n0.333219 0.166609 0.293762 Ti\n0.833391 0.166609 0.293762 Ti\n0.333333 0.666667 0.516936 Mn\n0.666667 0.333333 0.016936 Mn\n0.348500 0.174250 0.895630 O\n0.666667 0.333333 0.406560 O\n0.946772 0.473386 0.155018 O\n0.526614 0.473386 0.155018 O\n0.174250 0.348500 0.395630 O\n0.825749 0.651499 0.895630 O\n0.473386 0.526614 0.655018 O\n0.000000 0.000000 0.685408 O\n0.651499 0.825749 0.395630 O\n0.000000 0.000000 0.185408 O\n0.526614 0.053228 0.155018 O\n0.333333 0.666667 0.906560 O\n0.473386 0.946772 0.655018 O\n0.174250 0.825749 0.395630 O\n0.053228 0.526614 0.655018 O\n0.825749 0.174250 0.895630 O\n",
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"formula_full": "Ti6 Mn2 O16",
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{
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"created_at": "2022-09-04T14:38:34.734211Z",
"updated_at": "2022-09-04T14:38:34.734236Z",
"structure_string": "Cr4 P2 O10\n1.0\n-3.200445 0.000000 6.407201\n1.980391 -3.802818 3.246053\n1.980391 3.802818 3.246053\nCr P O\n4 2 10\ndirect\n0.500000 -0.000000 -0.000000 Cr\n0.500000 0.500000 -0.000001 Cr\n-0.000000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.750000 0.125016 0.374982 P\n0.250000 0.874983 0.625016 P\n0.887894 0.297542 0.306064 O\n0.612106 0.193934 0.202457 O\n0.888014 0.814609 0.306002 O\n0.611986 0.193996 0.685390 O\n0.250000 0.374975 0.125024 O\n0.750000 0.625023 0.874975 O\n0.388014 0.806002 0.314609 O\n0.111986 0.185390 0.693997 O\n0.387894 0.806064 0.797542 O\n0.112106 0.702457 0.693934 O\n",
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"volume": 175.51965262333937,
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"formula_full": "Cr4 P2 O10",
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"formula_anonymous": "AB2C5",
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},
{
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"created_at": "2022-09-04T14:36:17.571691Z",
"updated_at": "2022-09-04T14:36:17.571729Z",
"structure_string": "Dy1 Mn2 Si2\n1.0\n3.676389 -0.000000 -1.290866\n-0.453254 3.648342 -1.290866\n-0.009383 -0.010621 5.853890\nDy Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.250001 0.750000 0.500000 Mn\n0.750001 0.250000 0.500000 Mn\n0.620587 0.620586 0.241172 Si\n0.379415 0.379414 0.758828 Si\n",
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"volume": 78.41580519438907,
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"formula_full": "Dy1 Mn2 Si2",
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"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-33984",
"created_at": "2022-09-04T14:38:36.026711Z",
"updated_at": "2022-09-04T14:38:36.026738Z",
"structure_string": "Te11 Mo6 S1\n1.0\n-0.361757 -6.113159 -0.000948\n0.001454 -0.002317 14.202459\n-5.113262 3.369928 0.001160\nTe Mo S\n11 6 1\ndirect\n0.333325 0.379464 0.001632 Te\n0.667807 0.122595 0.667794 Te\n0.666678 0.618565 0.000026 Te\n0.000002 0.871135 0.666685 Te\n0.001653 0.379465 0.333305 Te\n0.998846 0.122595 0.333314 Te\n0.000004 0.618565 0.666692 Te\n0.333343 0.881755 0.333359 Te\n0.666679 0.871135 0.000019 Te\n0.333326 0.122595 0.998832 Te\n0.664998 0.379465 0.664977 Te\n0.650704 0.745580 0.650722 Mo\n0.666658 0.251369 -0.000027 Mo\n0.015983 0.745580 0.333361 Mo\n-0.000010 0.251369 0.666639 Mo\n0.333344 0.745580 0.016003 Mo\n0.333324 0.250097 0.333307 Mo\n0.333346 0.643088 0.333369 S\n",
"nsites": 18,
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"elements": [
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],
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"density": 7.2407547534672805,
"density_atomic": 0.03902377800898339,
"volume": 461.25723644328707,
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"formula_full": "Te11 Mo6 S1",
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"formula_anonymous": "AB6C11",
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}
]
}