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{
"id": "jvasp-74556",
"created_at": "2022-09-04T14:35:42.298024Z",
"updated_at": "2022-09-04T14:35:42.298057Z",
"structure_string": "K1 Sr1 Be2\n1.0\n-2.531184 2.531184 3.581322\n2.531184 -2.531184 3.581322\n2.531184 2.531184 -3.581322\nK Sr Be\n1 1 2\ndirect\n0.500000 0.500000 0.000000 K\n0.749999 0.250000 0.499999 Sr\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n",
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{
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"structure_string": "Mg7 Sn1\n1.0\n6.370071 0.000000 0.000000\n-3.185036 5.516643 0.000000\n0.000000 0.000000 5.210654\nMg Sn\n7 1\ndirect\n0.164488 0.832243 0.250000 Mg\n0.667756 0.335511 0.250000 Mg\n0.667756 0.832243 0.250000 Mg\n0.335797 0.164202 0.749999 Mg\n0.335797 0.671596 0.749999 Mg\n0.828403 0.164202 0.749999 Mg\n0.833332 0.666667 0.749999 Mg\n0.166667 0.333333 0.250000 Sn\n",
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{
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"structure_string": "Si1 C2\n1.0\n4.649210 0.000000 0.642543\n0.000000 2.952678 0.000000\n0.313651 0.000000 2.449407\nSi C\n1 2\ndirect\n0.466672 0.000000 0.133311 Si\n-0.104197 0.000000 -0.081422 C\n0.037525 0.000000 0.348112 C\n",
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{
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"created_at": "2022-09-04T14:37:51.378540Z",
"updated_at": "2022-09-04T14:37:51.378564Z",
"structure_string": "Na14 Al6 O16\n1.0\n5.892253 -0.011433 0.039736\n2.589253 7.006775 2.817843\n0.019200 -0.009270 11.345592\nNa Al O\n14 6 16\ndirect\n0.149509 0.101311 0.668081 Na\n0.276135 0.480858 0.450014 Na\n0.550009 0.693026 0.238884 Na\n0.374559 0.911853 0.443700 Na\n0.625439 0.088148 0.556300 Na\n0.524194 0.710078 0.728442 Na\n0.723864 0.519143 0.549986 Na\n0.850490 0.898690 0.331919 Na\n0.740246 0.491750 0.055122 Na\n0.340322 0.902571 0.950497 Na\n0.259753 0.508251 0.944877 Na\n0.475804 0.289923 0.271557 Na\n0.449989 0.306975 0.761116 Na\n0.659677 0.097430 0.049503 Na\n0.065732 0.700377 0.137639 Al\n0.934267 0.299624 0.862361 Al\n0.957341 0.325396 0.355351 Al\n0.833772 0.902214 0.842573 Al\n0.166227 0.097787 0.157426 Al\n0.042658 0.674605 0.644648 Al\n0.465203 0.010935 0.230540 O\n0.160247 0.234209 0.992061 O\n0.534795 0.989066 0.769460 O\n0.221121 0.198186 0.464659 O\n0.066615 0.908000 0.162326 O\n0.024817 0.437801 0.722591 O\n0.642005 0.406995 0.894250 O\n0.778878 0.801815 0.535341 O\n0.933383 0.092001 0.837673 O\n0.323070 0.633624 0.581584 O\n0.051127 0.777721 0.763005 O\n0.975181 0.562200 0.277409 O\n0.357993 0.593006 0.105749 O\n0.839752 0.765792 0.007938 O\n0.948871 0.222280 0.236994 O\n0.676928 0.366377 0.418416 O\n",
"nsites": 36,
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"elements": [
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"volume": 468.8934643686011,
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"formula_full": "Na14 Al6 O16",
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{
"id": "jvasp-114250",
"created_at": "2022-09-04T14:38:40.019267Z",
"updated_at": "2022-09-04T14:38:40.019289Z",
"structure_string": "Al2 B2\n1.0\n5.035570 0.186594 0.214865\n2.628930 -3.191665 -0.421217\n1.679491 2.236182 -2.468293\nAl B\n2 2\ndirect\n0.090701 -0.051768 0.066824 Al\n0.739610 0.716781 -0.006093 Al\n0.689327 0.246728 0.834973 B\n0.428730 0.184132 0.741300 B\n",
"nsites": 4,
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{
"id": "jvasp-47996",
"created_at": "2022-09-04T14:36:07.646015Z",
"updated_at": "2022-09-04T14:36:07.646031Z",
"structure_string": "Li2 Mn1 F4\n1.0\n0.000000 4.783570 0.000000\n2.391786 -2.391786 4.008224\n4.783570 -0.000000 -0.000000\nLi Mn F\n2 1 4\ndirect\n0.500000 -0.000000 0.500000 Li\n0.749999 0.500000 0.750001 Li\n0.000000 0.000000 0.000000 Mn\n0.408007 0.233328 0.113976 F\n0.652695 0.766671 0.408009 F\n0.825319 0.233328 0.652696 F\n0.113974 0.766671 0.825321 F\n",
"nsites": 7,
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"elements": [
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"Mn",
"F"
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"density": 2.62181696660807,
"density_atomic": 0.07632060225281072,
"volume": 91.71835380455487,
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"formula_full": "Li2 Mn1 F4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 82
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{
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"created_at": "2022-09-04T14:38:15.159908Z",
"updated_at": "2022-09-04T14:38:15.159936Z",
"structure_string": "K2 Ti2 P2 C2 O14\n1.0\n0.000000 5.216988 -0.438990\n6.358962 0.000000 0.000000\n0.000000 0.595946 -9.287602\nK Ti P C O\n2 2 2 2 14\ndirect\n0.907024 0.639664 0.153676 K\n0.092977 0.139664 0.846324 K\n0.264268 0.231270 0.338056 Ti\n0.735733 0.731270 0.661944 Ti\n0.296107 0.734411 0.439144 P\n0.703894 0.234411 0.560856 P\n0.473903 0.239125 0.084428 C\n0.526098 0.739125 0.915572 C\n0.399093 0.746625 0.803245 O\n0.735077 0.427834 0.656272 O\n0.738651 0.041246 0.654633 O\n0.088844 0.738302 0.575097 O\n0.434762 0.233213 0.511820 O\n0.565239 0.733213 0.488179 O\n0.600908 0.246625 0.196755 O\n0.261350 0.541245 0.345367 O\n0.264924 0.927834 0.343727 O\n0.783067 0.738142 0.869774 O\n0.216935 0.238142 0.130226 O\n0.429744 0.732313 0.044964 O\n0.911157 0.238303 0.424902 O\n0.570256 0.232313 -0.044964 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-K-O-P-Ti",
"density": 2.6220340818507446,
"density_atomic": 0.0717900506737431,
"volume": 306.44914989656644,
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"formula_full": "K2 Ti2 P2 C2 O14",
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"spacegroup": 4
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{
"id": "jvasp-112175",
"created_at": "2022-09-04T14:38:44.530145Z",
"updated_at": "2022-09-04T14:38:44.530162Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.710755 -0.114924 -0.273016\n-1.233857 4.399242 -0.117171\n0.204102 -0.099605 10.027644\nCd H C O\n1 8 6 4\ndirect\n0.006226 0.786290 0.787368 Cd\n0.242237 0.576539 0.433686 H\n0.709347 0.619117 0.483665 H\n0.163125 0.040396 0.334154 H\n0.377905 0.492234 0.189339 H\n0.303333 0.953341 0.091092 H\n0.770525 0.996096 0.141019 H\n0.634676 0.080271 0.385407 H\n0.849450 0.532130 0.240592 H\n0.707397 0.257737 0.978752 C\n0.578436 0.128091 0.110856 C\n0.569043 0.362562 0.222430 C\n0.305048 0.314878 0.595975 C\n0.434190 0.444452 0.463882 C\n0.443549 0.209953 0.352313 C\n0.899059 0.537739 0.978002 O\n0.387166 0.498881 0.701687 O\n0.113225 0.034922 0.596739 O\n0.625296 0.073791 0.873025 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 2.6223480663476058,
"density_atomic": 0.11696232115265943,
"volume": 162.44547656677543,
"volume_molar": 5.148786977423175,
"formula_full": "Cd1 H8 C6 O4",
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{
"id": "jvasp-9790",
"created_at": "2022-09-04T14:36:49.402138Z",
"updated_at": "2022-09-04T14:36:49.402161Z",
"structure_string": "Na4 Mg2 Si2 O8\n1.0\n0.000000 5.293648 0.000975\n5.535386 0.000000 0.000000\n0.000000 -5.272587 -7.017876\nNa Mg Si O\n4 2 2 8\ndirect\n0.737581 0.329696 0.249670 Na\n0.485782 0.183288 0.494481 Na\n0.737581 0.670305 0.749671 Na\n0.485782 0.816712 0.994482 Na\n0.001101 0.184900 0.000206 Mg\n0.001101 0.815101 0.500206 Mg\n0.252751 0.313919 0.747666 Si\n0.252751 0.686082 0.247666 Si\n0.303965 0.789947 0.441191 O\n0.303965 0.210054 0.941191 O\n0.980007 0.843764 0.055852 O\n0.980007 0.156237 0.555852 O\n0.590452 0.288581 0.776676 O\n0.147840 0.602459 0.717808 O\n0.147840 0.397542 0.217807 O\n0.590452 0.711419 0.276676 O\n",
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"volume": 205.6120484725018,
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"formula_full": "Na4 Mg2 Si2 O8",
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{
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"created_at": "2022-09-04T14:36:52.470718Z",
"updated_at": "2022-09-04T14:36:52.470739Z",
"structure_string": "K3 V1 Se4\n1.0\n6.461439 -0.035028 -4.130033\n-1.955897 6.158400 -4.130033\n0.025773 0.035028 7.668553\nK V Se\n3 1 4\ndirect\n0.500000 0.500000 0.000000 K\n0.750000 0.250000 0.500000 K\n0.249999 0.750000 0.500000 K\n0.000000 0.000000 0.000000 V\n0.295319 0.923549 0.000000 Se\n0.923549 0.295319 0.000000 Se\n0.704680 0.704681 0.628230 Se\n0.076451 0.076451 0.371770 Se\n",
"nsites": 8,
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"spacegroup": 121
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{
"id": "jvasp-103968",
"created_at": "2022-09-04T14:36:32.215678Z",
"updated_at": "2022-09-04T14:36:32.215689Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.890062 -0.125520 -0.338017\n-0.786156 4.170664 -0.237144\n-0.012827 0.096139 10.065311\nCd H C O\n1 8 6 4\ndirect\n0.955196 0.634045 0.185836 Cd\n0.847911 0.410677 0.525398 H\n0.428693 0.500329 0.514467 H\n0.657093 0.950421 0.661917 H\n0.710756 0.468095 0.803585 H\n0.511978 0.950201 0.909865 H\n0.076346 0.923686 0.842233 H\n0.211078 0.945031 0.615382 H\n0.272622 0.475029 0.746664 H\n0.251106 0.264796 0.006039 C\n0.321444 0.096011 0.879471 C\n0.452165 0.312615 0.768982 C\n0.456394 0.109099 0.386218 C\n0.566181 0.299413 0.520434 C\n0.470013 0.107235 0.641696 C\n0.001284 0.129102 0.071315 O\n0.204102 0.857916 0.382102 O\n0.601473 0.204228 0.283365 O\n0.427609 0.550011 0.044702 O\n",
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{
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"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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"elements": [
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]
}