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{
"id": "jvasp-66091",
"created_at": "2022-09-04T14:35:41.325885Z",
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"structure_string": "Ba4 Nb1 Pt1\n1.0\n0.000000 4.792434 4.792434\n4.792434 0.000000 4.792434\n4.792434 4.792434 0.000000\nBa Nb Pt\n4 1 1\ndirect\n0.122938 0.625687 0.625687 Ba\n0.625687 0.625687 0.625687 Ba\n0.625687 0.122938 0.625687 Ba\n0.625687 0.625687 0.122938 Ba\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Sr2 Mn2 Sb4\n1.0\n0.000000 4.439854 -0.000000\n0.000000 0.000000 4.439725\n11.167885 0.000000 0.000000\nSr Mn Sb\n2 2 4\ndirect\n0.250000 0.749999 0.236483 Sr\n0.749999 0.250000 0.763517 Sr\n0.250000 0.250000 0.499996 Mn\n0.749999 0.749999 0.500005 Mn\n0.250000 0.250000 0.000015 Sb\n0.749999 0.749999 0.999985 Sb\n0.250000 0.749999 0.638427 Sb\n0.749999 0.250000 0.361573 Sb\n",
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{
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"structure_string": "K2 H16 N6\n1.0\n-3.405080 -4.932264 0.000000\n3.405080 -4.932264 0.000000\n0.000000 0.000000 6.553457\nK H N\n2 16 6\ndirect\n0.062439 0.062439 0.250000 K\n0.937560 0.937560 0.750000 K\n0.521798 0.790600 0.972353 H\n0.487977 0.076910 0.939048 H\n0.579635 0.413327 0.877322 H\n0.405096 0.921713 0.758352 H\n0.921713 0.405096 0.741648 H\n0.413327 0.579635 0.622678 H\n0.790600 0.521798 0.527647 H\n0.076910 0.487977 0.560954 H\n0.512024 0.923090 0.439047 H\n0.420365 0.586672 0.377322 H\n0.594904 0.078286 0.258352 H\n0.078286 0.594904 0.241648 H\n0.586672 0.420365 0.122679 H\n0.923090 0.512024 0.060953 H\n0.209398 0.478201 0.027647 H\n0.478201 0.209398 0.472353 H\n0.949983 0.409220 0.586754 N\n0.678249 0.321749 0.000000 N\n0.050017 0.590779 0.086753 N\n0.590779 0.050017 0.413246 N\n0.321749 0.678249 0.499999 N\n0.409220 0.949983 0.913248 N\n",
"nsites": 24,
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"volume": 220.12738979037871,
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"formula_full": "K2 H16 N6",
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{
"id": "jvasp-119530",
"created_at": "2022-09-04T14:38:51.883501Z",
"updated_at": "2022-09-04T14:38:51.883519Z",
"structure_string": "Nd4 Co4 O12\n1.0\n5.363810 -0.000000 0.000000\n0.000000 5.406317 0.000000\n-0.000000 -0.000000 7.590947\nNd Co O\n4 4 12\ndirect\n0.009217 0.953573 0.750000 Nd\n0.490783 0.453572 0.750000 Nd\n0.509217 0.546428 0.250000 Nd\n0.990783 0.046428 0.250000 Nd\n0.500000 0.000000 0.500000 Co\n-0.000000 0.500000 -0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.424258 0.989980 0.250000 O\n0.075742 0.489980 0.250000 O\n0.710412 0.288861 0.040158 O\n0.789588 0.788861 0.459842 O\n0.210412 0.211140 0.959842 O\n0.789588 0.788861 0.040158 O\n0.289588 0.711140 0.959842 O\n0.210412 0.211140 0.540158 O\n0.575742 0.010020 0.750000 O\n0.710412 0.288861 0.459842 O\n0.289588 0.711140 0.540158 O\n0.924258 0.510020 0.750000 O\n",
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{
"id": "jvasp-98586",
"created_at": "2022-09-04T14:36:19.680298Z",
"updated_at": "2022-09-04T14:36:19.680325Z",
"structure_string": "H16 Pt2 O12\n1.0\n4.059024 3.639168 -0.325230\n-4.080716 3.655979 0.194353\n-0.001727 -0.123622 7.416276\nH Pt O\n16 2 12\ndirect\n0.177961 0.613694 0.887457 H\n0.832539 0.834972 0.287699 H\n0.021679 0.046652 0.512424 H\n0.144125 0.151009 0.784381 H\n0.356726 0.782832 0.400274 H\n0.461549 0.829581 0.654594 H\n0.748164 0.395147 0.894717 H\n0.507560 0.463262 0.493201 H\n0.937601 0.964035 0.013685 H\n0.562371 0.214911 0.382763 H\n0.243470 0.111965 0.239558 H\n0.134538 0.515599 0.162366 H\n0.857634 0.377632 0.147904 H\n0.874956 0.737620 0.748270 H\n0.594881 0.106528 0.656586 H\n0.445843 0.520800 -0.010232 H\n0.985175 0.499634 0.492016 Pt\n0.484392 -0.001078 -0.008498 Pt\n0.132287 0.187548 0.570977 O\n0.160128 0.132814 0.921236 O\n0.335738 0.659539 0.502138 O\n0.646108 0.347305 -0.000198 O\n0.629244 0.328197 0.490163 O\n0.581545 0.951311 0.732193 O\n0.400743 0.037469 0.248631 O\n0.020714 0.396886 0.230893 O\n0.951143 0.582201 0.751269 O\n0.801913 0.856831 0.072391 O\n0.313622 0.644461 -0.006147 O\n0.845128 0.818252 0.424392 O\n",
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"volume": 220.12028735985444,
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"formula_full": "H16 Pt2 O12",
"formula_reduced": "H8PtO6",
"formula_anonymous": "AB6C8",
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"spacegroup": 1
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{
"id": "jvasp-35635",
"created_at": "2022-09-04T14:37:38.606125Z",
"updated_at": "2022-09-04T14:37:38.606145Z",
"structure_string": "Li5 P1 S4 Cl2\n1.0\n0.000000 0.000000 -5.927445\n0.000000 -5.192633 2.963723\n-7.151625 0.000000 0.000000\nLi P S Cl\n5 1 4 2\ndirect\n0.300201 0.383445 0.754393 Li\n0.916756 0.616554 0.245607 Li\n0.300201 0.383445 0.245607 Li\n0.916756 0.616554 0.754393 Li\n0.620635 0.000000 0.500000 Li\n0.564395 0.000000 0.000000 P\n0.931076 0.322686 0.000000 S\n0.608389 0.677313 0.000000 S\n0.361074 0.000000 0.764812 S\n0.361074 0.000000 0.235187 S\n0.680851 0.648439 0.500000 Cl\n0.032411 0.351560 0.500000 Cl\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.054515669533672706,
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"formula_full": "Li5 P1 S4 Cl2",
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{
"id": "jvasp-98585",
"created_at": "2022-09-04T14:36:17.421477Z",
"updated_at": "2022-09-04T14:36:17.421512Z",
"structure_string": "H16 Pt2 O12\n1.0\n4.079290 3.656791 -0.195779\n-4.059681 3.638393 0.322729\n-0.002953 0.129052 7.416700\nH Pt O\n16 2 12\ndirect\n0.106211 0.604940 0.841292 H\n0.963643 0.947694 0.484273 H\n0.150683 0.154210 0.713549 H\n0.046295 0.031855 0.985507 H\n0.394788 0.758257 0.603187 H\n0.782503 0.366830 0.097685 H\n0.520443 0.455889 0.508169 H\n0.462911 0.517709 0.004742 H\n0.834665 0.842665 0.210236 H\n0.515250 0.144625 0.335577 H\n0.214512 0.572540 0.115120 H\n0.111703 0.253646 0.258360 H\n0.737360 0.885081 0.749727 H\n0.613367 0.188000 0.610514 H\n0.829221 0.471670 0.843353 H\n0.377256 0.867750 0.350025 H\n-0.001443 0.494480 0.506430 Pt\n0.499288 -0.004689 0.005930 Pt\n0.132429 0.170168 0.576713 O\n0.187201 0.142477 0.926965 O\n0.346946 0.656207 0.498122 O\n0.659201 0.345866 0.995830 O\n0.644116 0.323675 0.504101 O\n0.581904 0.961247 0.746705 O\n0.396512 0.030857 0.267041 O\n0.037101 0.410877 0.249311 O\n0.950963 0.591633 0.765715 O\n0.817906 0.855203 0.073556 O\n0.327823 0.639393 0.007730 O\n0.856470 0.812037 0.425528 O\n",
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{
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"created_at": "2022-09-04T14:38:48.214825Z",
"updated_at": "2022-09-04T14:38:48.214853Z",
"structure_string": "Rb2 In1 Br1\n1.0\n-2.398984 9.881084 2.321139\n2.398984 -9.881084 2.321139\n2.398984 9.881084 -2.321139\nRb In Br\n2 1 1\ndirect\n0.162440 -0.000000 0.162440 Rb\n0.837559 -0.000000 0.837559 Rb\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 Br\n",
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},
{
"id": "jvasp-28733",
"created_at": "2022-09-04T14:37:44.563037Z",
"updated_at": "2022-09-04T14:37:44.563062Z",
"structure_string": "Mo4 S8\n1.0\n3.191586 -0.000000 0.000000\n-1.595793 2.763994 -0.000000\n-0.000000 0.000000 24.948284\nMo S\n4 8\ndirect\n0.666668 0.333333 0.249192 Mo\n0.666668 0.333333 0.749249 Mo\n0.333334 0.666666 -0.000770 Mo\n0.333334 0.666666 0.499285 Mo\n0.333334 0.666666 0.311991 S\n0.333334 0.666666 0.812047 S\n0.666668 0.333333 0.062026 S\n0.666668 0.333333 0.562082 S\n0.333334 0.666666 0.186396 S\n0.333334 0.666666 0.686452 S\n0.666668 0.333333 -0.063569 S\n0.666668 0.333333 0.436488 S\n",
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{
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"structure_string": "Si6 O12\n1.0\n6.038877 0.136954 0.059612\n0.060363 6.040128 0.059612\n0.135227 0.136954 6.037657\nSi O\n6 12\ndirect\n0.252652 0.504342 0.889573 Si\n0.504343 0.889573 0.252651 Si\n0.495658 0.110426 0.747349 Si\n0.889573 0.252651 0.504343 Si\n0.110427 0.747348 0.495657 Si\n0.747349 0.495657 0.110427 Si\n-0.000000 0.500000 0.500000 O\n0.751449 0.273682 0.272847 O\n0.500001 -0.000001 0.500000 O\n0.727153 0.248550 0.726318 O\n0.500000 -0.000000 -0.000000 O\n0.273683 0.272847 0.751449 O\n-0.000000 0.500000 -0.000000 O\n0.000000 -0.000000 0.500000 O\n0.726318 0.727152 0.248551 O\n0.248551 0.726317 0.727153 O\n0.272847 0.751449 0.273682 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:36:38.884484Z",
"updated_at": "2022-09-04T14:36:38.884516Z",
"structure_string": "Rb2 Cd1 Cl4\n1.0\n4.983705 0.000000 -1.527821\n-0.468374 4.961648 -1.527821\n0.001962 0.002156 8.898662\nRb Cd Cl\n2 1 4\ndirect\n0.360655 0.360655 0.721310 Rb\n0.639347 0.639346 0.278691 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 -0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.162018 0.162018 0.324035 Cl\n0.837984 0.837983 0.675965 Cl\n",
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{
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"created_at": "2022-09-04T14:37:19.863268Z",
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"structure_string": "K1 Y3 F10\n1.0\n6.044077 -0.197601 -0.197601\n-0.197601 6.044077 -0.197601\n-0.197601 -0.197601 6.044077\nK Y F\n1 3 10\ndirect\n0.057446 0.057446 0.057446 K\n0.520219 0.009281 0.520219 Y\n0.520219 0.520219 0.009281 Y\n0.009281 0.520219 0.520219 Y\n0.176292 0.465382 0.852104 F\n0.176292 0.852104 0.465382 F\n0.340436 0.340436 0.340436 F\n0.465382 0.176292 0.852104 F\n0.465382 0.852104 0.176292 F\n0.472756 0.760045 0.760045 F\n0.852104 0.176292 0.465382 F\n0.852104 0.465382 0.176292 F\n0.760045 0.472756 0.760045 F\n0.760045 0.760045 0.472756 F\n",
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}