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{
"id": "jvasp-57069",
"created_at": "2022-09-04T14:37:45.294818Z",
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"structure_string": "Ba2 Ga4 B4 O14\n1.0\n5.844336 -0.000000 -0.000000\n-0.000000 7.050121 -2.116898\n-0.000000 0.022333 7.361043\nBa Ga B O\n2 4 4 14\ndirect\n0.750000 0.195753 0.195753 Ba\n0.250000 0.804247 0.804246 Ba\n0.750000 0.126590 0.709797 Ga\n0.250000 0.290202 0.873410 Ga\n0.750000 0.709797 0.126590 Ga\n0.250000 0.873410 0.290202 Ga\n0.250000 0.504818 0.282474 B\n0.750000 0.495182 0.717525 B\n0.750000 0.717525 0.495182 B\n0.250000 0.282474 0.504818 B\n0.750000 0.585949 0.319902 O\n0.750000 0.905697 0.507835 O\n0.750000 0.507835 0.905697 O\n0.250000 0.680097 0.414050 O\n0.250000 0.094303 0.492164 O\n0.250000 0.334405 0.334405 O\n0.750000 0.665594 0.665594 O\n0.500000 0.867494 0.132506 O\n0.750000 0.319902 0.585949 O\n0.000000 0.867494 0.132506 O\n0.250000 0.414050 0.680097 O\n0.500000 0.132506 0.867494 O\n0.000000 0.132506 0.867494 O\n0.250000 0.492164 0.094303 O\n",
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{
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"structure_string": "Li2 Ga2 Mo4 O16\n1.0\n6.765386 -0.037497 0.035397\n-1.851125 6.912893 0.005432\n-2.572342 -0.813642 6.763288\nLi Ga Mo O\n2 2 4 16\ndirect\n0.227977 0.552478 0.748058 Li\n0.772025 0.447522 0.251943 Li\n0.401528 0.099438 0.318931 Ga\n0.598474 0.900561 0.681069 Ga\n0.822239 0.963956 0.220413 Mo\n0.177763 0.036043 0.779587 Mo\n0.668798 0.425140 0.711419 Mo\n0.331204 0.574859 0.288581 Mo\n0.314645 0.869079 0.728730 O\n0.908946 0.519146 0.667928 O\n0.091055 0.480854 0.332072 O\n0.885956 0.950489 0.645900 O\n0.519155 0.617204 0.651401 O\n0.114047 0.049511 0.354101 O\n0.480847 0.382796 0.348599 O\n0.685356 0.130921 0.271270 O\n0.284380 0.276083 0.738946 O\n0.582579 0.159164 0.613919 O\n0.417423 0.840836 0.386081 O\n0.251849 0.572150 0.036915 O\n0.765448 0.957231 0.963152 O\n0.234553 0.042769 0.036848 O\n0.715621 0.723915 0.261055 O\n0.748153 0.427850 0.963085 O\n",
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{
"id": "jvasp-56490",
"created_at": "2022-09-04T14:37:45.877060Z",
"updated_at": "2022-09-04T14:37:45.877091Z",
"structure_string": "H16 C4 N2 Cl2\n1.0\n0.000000 4.397410 -0.039853\n5.918040 0.000000 0.000000\n0.000000 -0.446654 -8.068920\nH C N Cl\n16 4 2 2\ndirect\n0.031680 0.750000 0.974805 H\n0.252413 0.105276 0.126867 H\n0.298830 0.099063 0.440953 H\n0.793698 0.401412 0.279180 H\n0.206303 0.598588 0.720820 H\n0.206303 0.901412 0.720820 H\n0.747588 0.605276 0.873133 H\n0.701170 0.900937 0.559047 H\n0.252413 0.394724 0.126867 H\n0.701170 0.599063 0.559047 H\n0.747588 0.894724 0.873133 H\n0.022059 0.250000 0.551200 H\n0.977942 0.750000 0.448800 H\n0.298830 0.400937 0.440953 H\n0.968320 0.250000 0.025194 H\n0.793698 0.098588 0.279180 H\n0.152517 0.250000 0.438293 C\n0.939109 0.250000 0.285184 C\n0.847484 0.750000 0.561707 C\n0.060892 0.750000 0.714816 C\n0.116255 0.250000 0.131317 N\n0.883746 0.750000 0.868683 N\n0.396659 0.750000 0.161100 Cl\n0.603342 0.250000 0.838899 Cl\n",
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{
"id": "jvasp-48052",
"created_at": "2022-09-04T14:37:54.207539Z",
"updated_at": "2022-09-04T14:37:54.207561Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.504509 -0.000000 0.000000\n0.000000 5.306791 0.000000\n0.000000 0.000000 11.303804\nLi Mn F\n4 4 16\ndirect\n0.000000 0.250000 0.330217 Li\n0.000000 0.750000 0.669783 Li\n0.500000 0.750000 0.169783 Li\n0.500000 0.250000 0.830217 Li\n0.000000 0.250000 0.074045 Mn\n0.000000 0.750000 0.925954 Mn\n0.500000 0.750000 0.425954 Mn\n0.500000 0.250000 0.574045 Mn\n0.225984 0.600749 0.810836 F\n0.225984 0.100749 0.189163 F\n0.274016 0.600749 0.310836 F\n0.274016 0.100749 0.689163 F\n0.263264 0.604590 0.547497 F\n0.263264 0.104590 0.452503 F\n0.736736 0.395410 0.452503 F\n0.774017 0.899251 0.810836 F\n0.725984 0.399251 0.689163 F\n0.725984 0.899251 0.310836 F\n0.236736 0.604590 0.047497 F\n0.774017 0.399251 0.189163 F\n0.763265 0.395410 0.952503 F\n0.763265 0.895410 0.047497 F\n0.736736 0.895410 0.547497 F\n0.236736 0.104590 0.952503 F\n",
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{
"id": "jvasp-55265",
"created_at": "2022-09-04T14:37:55.780886Z",
"updated_at": "2022-09-04T14:37:55.780913Z",
"structure_string": "K4 Ag12 S8\n1.0\n8.010304 -0.000000 4.624752\n2.670101 7.552187 4.624752\n-0.000000 -0.000000 9.249502\nK Ag S\n4 12 8\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.500000 K\n0.711949 0.711949 0.038051 Ag\n0.038051 0.711949 0.711949 Ag\n0.038051 0.711949 0.038051 Ag\n0.711949 0.038051 0.711949 Ag\n0.961949 0.288051 0.961949 Ag\n0.961948 0.961949 0.288051 Ag\n0.288051 0.288051 0.961949 Ag\n0.288050 0.961949 0.288051 Ag\n0.711949 0.038051 0.038051 Ag\n0.288050 0.961949 0.961949 Ag\n0.038051 0.038051 0.711949 Ag\n0.961949 0.288051 0.288051 Ag\n0.744040 0.267880 0.744040 S\n0.744039 0.744040 0.744040 S\n0.255960 0.255960 0.732120 S\n0.267880 0.744040 0.744040 S\n0.732120 0.255960 0.255960 S\n0.255960 0.732120 0.255960 S\n0.255960 0.255960 0.255960 S\n0.744039 0.744040 0.267880 S\n",
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{
"id": "jvasp-45953",
"created_at": "2022-09-04T14:38:04.804191Z",
"updated_at": "2022-09-04T14:38:04.804220Z",
"structure_string": "Na4 Al2 P2 C2 O14\n1.0\n0.000000 5.136402 -0.022426\n6.361425 0.000000 0.000000\n0.000000 -0.235279 -8.831241\nNa Al P C O\n4 2 2 2 14\ndirect\n0.772547 0.508130 0.224404 Na\n0.772547 0.991871 0.224404 Na\n0.227452 0.491871 0.775596 Na\n0.227452 0.008129 0.775596 Na\n0.217786 0.250000 0.352313 Al\n0.782213 0.750001 0.647687 Al\n0.278836 0.750001 0.429780 P\n0.721164 0.250000 0.570220 P\n0.292440 0.250000 0.085435 C\n0.707559 0.750001 0.914565 C\n0.526884 0.750001 0.804950 O\n0.790917 0.052687 0.663083 O\n0.790917 0.447314 0.663083 O\n0.123681 0.750001 0.578378 O\n0.422415 0.250000 0.530389 O\n0.577585 0.750001 0.469612 O\n0.058547 0.250000 0.141242 O\n0.209082 0.552687 0.336917 O\n0.209082 0.947314 0.336917 O\n0.473115 0.250000 0.195051 O\n0.941453 0.750001 0.858758 O\n0.656158 0.750001 0.052464 O\n0.876319 0.250000 0.421623 O\n0.343841 0.250000 0.947536 O\n",
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{
"id": "jvasp-45256",
"created_at": "2022-09-04T14:38:08.930292Z",
"updated_at": "2022-09-04T14:38:08.930301Z",
"structure_string": "Co8 P8 Se8\n1.0\n5.624885 -0.000000 0.000000\n-0.000000 5.705404 0.000000\n0.000000 0.000000 11.270572\nCo P Se\n8 8 8\ndirect\n0.013652 0.177951 0.380106 Co\n0.013652 0.322048 0.880106 Co\n0.486347 0.677951 0.380106 Co\n0.986347 0.822048 0.619894 Co\n0.513652 0.322048 0.619894 Co\n0.486347 0.822048 0.880106 Co\n0.986347 0.677951 0.119894 Co\n0.513652 0.177951 0.119894 Co\n0.371737 0.318914 0.435365 P\n0.871737 0.181085 0.564635 P\n0.628262 0.818914 0.064635 P\n0.128262 0.681085 0.935365 P\n0.128262 0.818914 0.435365 P\n0.371737 0.181085 0.935365 P\n0.871737 0.318914 0.064635 P\n0.628262 0.681085 0.564635 P\n0.119068 0.068073 0.176889 Se\n0.619067 0.431927 0.823111 Se\n0.880931 0.568073 0.323111 Se\n0.380932 0.931926 0.676889 Se\n0.880931 0.931926 0.823111 Se\n0.380932 0.568073 0.176889 Se\n0.119068 0.431927 0.676889 Se\n0.619067 0.068073 0.323111 Se\n",
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{
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"structure_string": "Ca4 S4 O16\n1.0\n5.326653 0.000000 0.000000\n0.000000 6.788584 0.000000\n0.000000 0.000000 7.842514\nCa S O\n4 4 16\ndirect\n0.250000 0.173469 0.188795 Ca\n0.750000 0.826531 0.811205 Ca\n0.250000 0.326531 0.688795 Ca\n0.750000 0.673468 0.311205 Ca\n0.750000 0.322627 0.945792 S\n0.250000 0.822627 0.554208 S\n0.750000 0.177372 0.445792 S\n0.250000 0.677372 0.054208 S\n0.250000 0.962299 0.699070 O\n0.521451 0.195623 0.934040 O\n0.750000 0.462299 0.800929 O\n0.021451 0.695623 0.565959 O\n0.750000 0.037700 0.300929 O\n0.978548 0.195623 0.934040 O\n0.978548 0.304377 0.434040 O\n0.250000 0.537700 0.199070 O\n0.021451 0.804376 0.065960 O\n0.750000 0.424105 0.110608 O\n0.478549 0.695623 0.565959 O\n0.478549 0.804376 0.065960 O\n0.750000 0.075895 0.610608 O\n0.250000 0.924104 0.389392 O\n0.250000 0.575895 0.889392 O\n0.521451 0.304377 0.434040 O\n",
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{
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"structure_string": "V8 O8 F8\n1.0\n4.658988 -0.006193 -0.000000\n-0.006193 4.658988 -0.000000\n0.000000 0.000000 12.256489\nV O F\n8 8 8\ndirect\n0.968204 0.968204 0.000000 V\n0.015461 0.048779 0.250000 V\n0.968204 0.968204 0.500000 V\n0.048779 0.015461 0.750000 V\n0.528126 0.472666 0.124939 V\n0.472666 0.528126 0.624939 V\n0.472666 0.528126 0.875061 V\n0.528126 0.472666 0.375061 V\n0.814983 0.187322 0.374108 O\n0.814983 0.187322 0.125892 O\n0.685502 0.685502 0.500000 O\n0.685502 0.685502 0.000000 O\n0.306011 0.317467 0.750000 O\n0.317467 0.306011 0.250000 O\n0.187322 0.814983 0.625892 O\n0.187322 0.814983 0.874108 O\n0.204758 0.792411 0.124856 F\n0.204758 0.792411 0.375145 F\n0.291922 0.291922 0.000000 F\n0.291922 0.291922 0.500000 F\n0.724548 0.695962 0.250000 F\n0.695962 0.724548 0.750000 F\n0.792411 0.204758 0.624856 F\n0.792411 0.204758 0.875145 F\n",
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{
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"created_at": "2022-09-04T14:37:55.321995Z",
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.149024 -0.112854 -0.054432\n0.126917 5.969120 0.050397\n0.083040 1.602439 7.912070\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.915907 0.537662 0.147619 Li\n0.427133 0.032160 0.648048 Li\n0.572867 0.967840 0.351952 Li\n0.084092 0.462338 0.852382 Li\n0.906876 0.257814 0.502579 Mn\n0.093124 0.742187 0.497422 Mn\n0.423231 0.793312 0.014756 Fe\n0.576768 0.206689 0.985245 Fe\n0.590277 0.571159 0.670161 B\n0.928524 0.904432 0.827839 B\n0.071475 0.095569 0.172161 B\n0.409722 0.428842 0.329840 B\n0.060865 0.002920 0.682925 O\n0.950390 0.248669 0.044218 O\n0.939135 0.997081 0.317076 O\n0.336167 0.045176 0.160196 O\n0.554410 0.549316 0.196235 O\n0.518568 0.253052 0.448212 O\n0.146455 0.482541 0.342395 O\n0.853544 0.517459 0.657606 O\n0.481431 0.746949 0.551789 O\n0.445590 0.450685 0.803765 O\n0.663833 0.954825 0.839805 O\n0.049609 0.751332 0.955783 O\n",
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{
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"structure_string": "Sm4 Ni4 B16\n1.0\n-3.818203 3.818203 4.291409\n3.818203 -3.818203 4.291409\n3.818203 3.818203 -4.291409\nSm Ni B\n4 4 16\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.205878 0.205878 0.000000 Sm\n0.794122 0.794122 0.000000 Sm\n0.500000 0.271835 0.771834 Ni\n0.500000 0.728165 0.228165 Ni\n0.728165 0.500000 0.228165 Ni\n0.271835 0.500000 0.771834 Ni\n0.275209 0.111776 0.386986 B\n0.724790 0.888224 0.613011 B\n0.111776 0.724788 0.836564 B\n0.888224 0.275211 0.163435 B\n0.888224 0.724790 0.613011 B\n0.111776 0.275209 0.386986 B\n0.416685 0.887981 0.000000 B\n0.112020 0.583314 0.000000 B\n0.112019 0.112019 0.528705 B\n0.583314 0.583314 0.471295 B\n0.724788 0.111776 0.836564 B\n0.583314 0.112020 0.000000 B\n0.887981 0.887981 0.471295 B\n0.416684 0.416684 0.528705 B\n0.887981 0.416685 0.000000 B\n0.275211 0.888224 0.163435 B\n",
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"density_atomic": 0.0959032475070131,
"volume": 250.25221380793135,
"volume_molar": 6.27939190438741,
"formula_full": "Sm4 Ni4 B16",
"formula_reduced": "SmNiB4",
"formula_anonymous": "ABC4",
"energy_above_hull": 3.689140268055557,
"spacegroup": 139
},
{
"id": "jvasp-57370",
"created_at": "2022-09-04T14:37:44.730102Z",
"updated_at": "2022-09-04T14:37:44.730118Z",
"structure_string": "Rb2 Nd2 W4 O16\n1.0\n6.775176 -0.009727 3.527452\n-1.726197 6.551592 3.527452\n-0.004287 -0.005555 7.690270\nRb Nd W O\n2 2 4 16\ndirect\n0.800809 0.199191 0.750000 Rb\n0.199190 0.800809 0.250000 Rb\n0.227593 0.772407 0.750000 Nd\n0.772407 0.227593 0.250000 Nd\n0.691341 0.694999 0.768093 W\n0.694999 0.691341 0.268094 W\n0.308658 0.305001 0.231906 W\n0.305000 0.308659 0.731906 W\n0.618787 0.756942 0.060400 O\n0.243057 0.381213 0.439600 O\n0.926116 0.609578 0.136601 O\n0.369223 0.581233 0.976204 O\n0.795087 0.946035 0.189930 O\n0.053964 0.204913 0.310070 O\n0.418767 0.630776 0.523795 O\n0.390421 0.073884 0.363399 O\n0.381213 0.243057 0.939600 O\n0.756943 0.618787 0.560400 O\n0.946036 0.795087 0.689930 O\n0.073884 0.390421 0.863399 O\n0.204912 0.053965 0.810070 O\n0.581233 0.369224 0.476204 O\n0.609579 0.926116 0.636601 O\n0.630776 0.418767 0.023795 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"W",
"O"
],
"chemical_system": "Nd-O-Rb-W",
"density": 7.054476519224631,
"density_atomic": 0.07027945259673163,
"volume": 341.49383800288916,
"volume_molar": 8.56884983802515,
"formula_full": "Rb2 Nd2 W4 O16",
"formula_reduced": "RbNd(WO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.410024958333333,
"spacegroup": 15
}
]
}