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{
"id": "jvasp-79185",
"created_at": "2022-09-04T14:37:10.378004Z",
"updated_at": "2022-09-04T14:37:10.378031Z",
"structure_string": "Mg3 B1\n1.0\n5.504500 -1.474901 0.000000\n-2.014776 3.489695 0.000000\n0.000000 0.000000 4.029935\nMg B\n3 1\ndirect\n0.750221 0.750221 0.250000 Mg\n0.250115 0.250115 0.750001 Mg\n0.750168 0.250168 0.750001 Mg\n0.249494 0.749493 0.250000 B\n",
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{
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"structure_string": "Na4 C1 O4\n1.0\n4.489363 -0.000003 1.655378\n2.244896 5.237391 0.827143\n0.432481 -0.000586 5.741493\nNa C O\n4 1 4\ndirect\n0.321431 0.651823 0.999950 Na\n0.678558 0.000057 0.348185 Na\n0.973203 0.348179 0.000053 Na\n0.026788 0.999945 0.651821 Na\n0.500005 0.000002 -0.000005 C\n0.217609 0.000024 0.224149 O\n0.782415 0.775848 -0.000025 O\n0.441759 -0.000028 0.775848 O\n0.558230 0.224149 0.000022 O\n",
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"formula_full": "Na4 C1 O4",
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{
"id": "jvasp-35158",
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"structure_string": "K8 P1 O3\n1.0\n6.739022 0.000000 -0.000000\n0.000000 6.739022 -0.000000\n0.000000 0.000000 6.739022\nK P O\n8 1 3\ndirect\n0.264949 0.264949 0.264949 K\n0.735051 0.735051 0.264949 K\n0.735051 0.264949 0.735051 K\n0.264949 0.735051 0.735051 K\n0.264949 0.264949 0.735051 K\n0.735051 0.735051 0.735051 K\n0.735051 0.264949 0.264949 K\n0.264949 0.735051 0.264949 K\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.03920943855021491,
"volume": 306.0487587607711,
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"formula_full": "K8 P1 O3",
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"formula_anonymous": "AB3C8",
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},
{
"id": "jvasp-108767",
"created_at": "2022-09-04T14:38:26.917448Z",
"updated_at": "2022-09-04T14:38:26.917476Z",
"structure_string": "K1 Na4 Cl5\n1.0\n4.064687 0.004199 -14.028400\n-0.077875 4.063943 -14.028400\n-0.004115 -0.004199 14.605399\nK Na Cl\n1 4 5\ndirect\n0.000000 0.000000 0.000000 K\n0.396239 0.396238 0.000000 Na\n0.797879 0.797877 0.000001 Na\n0.202123 0.202122 0.000000 Na\n0.603763 0.603761 0.000001 Na\n0.105907 0.105907 0.000000 Cl\n0.500001 0.500000 0.000001 Cl\n0.894094 0.894092 0.000001 Cl\n0.298739 0.298739 0.000000 Cl\n0.701263 0.701261 0.000001 Cl\n",
"nsites": 10,
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"elements": [
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"density": 2.1262746594790154,
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"volume": 240.78796689426045,
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"formula_full": "K1 Na4 Cl5",
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{
"id": "jvasp-121046",
"created_at": "2022-09-04T14:38:54.260993Z",
"updated_at": "2022-09-04T14:38:54.261020Z",
"structure_string": "Al1 C3\n1.0\n3.252992 0.019673 0.398203\n0.063709 -5.606045 -0.269865\n-1.311892 1.077581 -2.805111\nAl C\n1 3\ndirect\n0.857916 0.556077 0.130404 Al\n0.736927 0.192655 0.888326 C\n0.657289 0.954119 0.729182 C\n0.571802 0.697857 0.558458 C\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-30444",
"created_at": "2022-09-04T14:38:04.116170Z",
"updated_at": "2022-09-04T14:38:04.116194Z",
"structure_string": "Mg2 H8 N4 O16\n1.0\n5.645984 0.000000 0.034188\n0.000000 5.966101 0.000000\n-0.082272 0.000000 8.546176\nMg H N O\n2 8 4 16\ndirect\n0.000000 0.500001 0.000000 Mg\n0.999998 0.000000 0.500001 Mg\n0.581158 0.276114 -0.011469 H\n0.218087 0.834556 0.110804 H\n0.781911 0.334554 0.389198 H\n0.418843 0.776115 0.511471 H\n0.581157 0.223885 0.488530 H\n0.218088 0.665445 0.610804 H\n0.781912 0.165445 0.889197 H\n0.418844 0.723886 0.011470 H\n0.252673 0.149201 0.800548 N\n0.747328 0.649203 0.699453 N\n0.747327 0.850798 0.199452 N\n0.252672 0.350796 0.300547 N\n0.246192 0.749099 0.513373 O\n0.948416 0.614803 0.764678 O\n0.561622 0.574586 0.754970 O\n0.438380 0.074587 0.745032 O\n0.051583 0.114803 0.735323 O\n0.743171 0.765729 0.572693 O\n0.753808 0.250900 0.486627 O\n0.246191 0.750901 0.013374 O\n0.948417 0.885197 0.264679 O\n0.561620 0.925412 0.254969 O\n0.438378 0.425415 0.245030 O\n0.051584 0.385197 0.235323 O\n0.743172 0.734271 0.072692 O\n0.256828 0.265728 0.927308 O\n0.256829 0.234272 0.427308 O\n0.753809 0.249098 0.986628 O\n",
"nsites": 30,
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"elements": [
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"H",
"N",
"O"
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"density_atomic": 0.10420627278836056,
"volume": 287.8905386140141,
"volume_molar": 5.779057823352694,
"formula_full": "Mg2 H8 N4 O16",
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{
"id": "jvasp-54759",
"created_at": "2022-09-04T14:35:46.992727Z",
"updated_at": "2022-09-04T14:35:46.992747Z",
"structure_string": "Na2 H2 O2\n1.0\n0.000000 3.157760 -0.300580\n4.258518 0.000000 0.000000\n0.000000 -0.449764 -4.600118\nNa H O\n2 2 2\ndirect\n0.072410 0.000000 0.297480 Na\n0.908421 0.500000 0.796752 Na\n0.538197 0.000000 0.798842 H\n0.442737 0.500000 0.295422 H\n0.230598 0.000000 0.797487 O\n0.750336 0.500000 0.296691 O\n",
"nsites": 6,
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"volume": 62.435233986326026,
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"formula_full": "Na2 H2 O2",
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"spacegroup": 59
},
{
"id": "jvasp-114562",
"created_at": "2022-09-04T14:38:42.311232Z",
"updated_at": "2022-09-04T14:38:42.311253Z",
"structure_string": "Ba1 Cl2\n1.0\n7.376410 0.000000 0.000000\n0.000000 4.608153 0.000000\n0.000000 0.000000 4.781280\nBa Cl\n1 2\ndirect\n0.000000 0.450651 0.000000 Ba\n0.253370 0.950674 0.000000 Cl\n0.746630 0.950674 0.000000 Cl\n",
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"volume": 162.5234809432039,
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"spacegroup": 47
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{
"id": "jvasp-53406",
"created_at": "2022-09-04T14:38:31.939420Z",
"updated_at": "2022-09-04T14:38:31.939445Z",
"structure_string": "Li10 Ge2 P6\n1.0\n5.938295 -0.000543 0.000647\n-2.968533 6.489703 -0.023240\n-0.001063 -2.774315 8.120753\nLi Ge P\n10 2 6\ndirect\n0.101569 0.684822 0.424370 Li\n0.258221 0.007573 0.249200 Li\n0.232404 0.992211 0.756826 Li\n0.580421 0.684818 0.924371 Li\n0.445708 0.336692 0.065790 Li\n0.888172 0.336691 0.565789 Li\n0.756971 -0.007781 0.256833 Li\n0.746524 0.007581 0.749206 Li\n0.070184 0.648048 0.909430 Li\n0.575043 0.648045 0.409429 Li\n0.354473 0.334857 0.629749 Ge\n0.977558 0.334856 0.129751 Ge\n0.317451 0.657969 0.160081 P\n0.996169 0.012522 0.004991 P\n0.337695 0.657957 0.660081 P\n0.013536 0.012534 0.504997 P\n0.688322 0.333455 0.304787 P\n0.642295 0.333456 0.804780 P\n",
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"formula_full": "Li10 Ge2 P6",
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{
"id": "jvasp-101787",
"created_at": "2022-09-04T14:36:53.829256Z",
"updated_at": "2022-09-04T14:36:53.829286Z",
"structure_string": "H8 C8 F8\n1.0\n4.745319 0.000000 -0.120895\n0.000000 9.068718 0.000000\n-0.002394 0.000000 4.644371\nH C F\n8 8 8\ndirect\n-0.000094 0.182793 0.135728 H\n0.692039 0.083600 0.219518 H\n0.000094 0.682793 0.364272 H\n0.307962 0.583600 0.280483 H\n0.000095 0.817207 0.864272 H\n0.307962 0.916401 0.780483 H\n-0.000093 0.317207 0.635728 H\n0.692039 0.416400 0.719518 H\n0.768460 0.313386 0.625289 C\n0.673807 0.314053 0.309915 C\n0.231542 0.813386 0.874712 C\n0.326193 0.814053 0.190086 C\n0.231541 0.686614 0.374712 C\n0.326194 0.685947 0.690086 C\n0.768459 0.186614 0.125289 C\n0.673808 0.185947 0.809915 C\n0.379744 0.171386 0.789555 F\n0.775236 0.052692 0.697654 F\n0.620258 0.671386 0.710446 F\n0.224766 0.552692 0.802347 F\n0.620257 0.828614 0.210446 F\n0.224765 0.947309 0.302347 F\n0.379743 0.328614 0.289555 F\n0.775235 0.447308 0.197654 F\n",
"nsites": 24,
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{
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"created_at": "2022-09-04T14:38:39.661694Z",
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"structure_string": "Mg8 Si6\n1.0\n5.627553 0.136823 -1.475139\n-0.833267 7.688746 -4.060503\n0.013172 0.269036 6.373993\nMg Si\n8 6\ndirect\n0.295792 0.734703 0.573669 Mg\n0.116914 0.167337 0.874179 Mg\n0.304963 0.690296 0.044010 Mg\n0.353155 0.396873 0.566521 Mg\n0.840751 0.530231 0.546279 Mg\n0.621034 0.110064 -0.000157 Mg\n0.808431 0.487479 0.039315 Mg\n0.787503 0.850970 0.421995 Mg\n-0.030676 0.187484 0.416283 Si\n0.680785 0.187398 0.629423 Si\n0.703433 0.757590 0.927595 Si\n0.407029 0.440875 0.183684 Si\n0.311485 0.004063 0.469128 Si\n0.049354 0.954550 0.058144 Si\n",
"nsites": 14,
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"formula_full": "Mg8 Si6",
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{
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"created_at": "2022-09-04T14:37:35.318328Z",
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"structure_string": "Li1 Cl1\n1.0\n3.120028 0.000000 1.801349\n1.040009 2.941591 1.801349\n0.000000 0.000000 3.602698\nLi Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500001 0.500000 0.500000 Cl\n",
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}
]
}