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{
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{
"id": "jvasp-102001",
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"updated_at": "2022-09-04T14:36:51.541069Z",
"structure_string": "H12 C22 O8\n1.0\n6.922993 0.103923 3.636588\n2.806657 7.376357 0.518574\n0.048001 0.131666 7.886683\nH C O\n12 22 8\ndirect\n0.637021 0.087202 0.007574 H\n0.947002 0.937667 0.311417 H\n0.241417 0.172278 0.605889 H\n0.758582 0.827723 0.394110 H\n0.679381 0.517645 0.375518 H\n0.320619 0.482356 0.624481 H\n0.052998 0.062334 0.688582 H\n0.619875 0.195276 0.468365 H\n0.221890 0.006239 0.338674 H\n0.778110 0.993761 0.661326 H\n0.362979 0.912798 -0.007574 H\n0.380125 0.804725 0.531635 H\n0.320165 0.383168 0.217652 C\n0.098101 0.164212 0.727909 C\n0.901899 0.835789 0.272091 C\n0.991562 0.237523 0.050971 C\n0.008437 0.762478 0.949029 C\n0.860246 0.385456 0.992506 C\n0.139754 0.614544 0.007494 C\n0.925672 0.343831 0.803412 C\n0.074327 0.656169 0.196588 C\n0.679834 0.616833 0.782348 C\n0.599444 0.663598 0.988053 C\n0.310382 0.449616 0.903460 C\n0.689617 0.550384 0.096540 C\n0.569700 0.172831 0.922393 C\n0.400555 0.336402 0.011946 C\n0.647901 0.122272 0.728011 C\n0.352099 0.877728 0.271988 C\n0.430300 0.827170 0.077607 C\n0.441202 0.765865 0.378803 C\n0.390947 0.396513 0.707533 C\n0.609053 0.603487 0.292466 C\n0.558798 0.234136 0.621197 C\n0.867442 0.890542 0.107293 O\n0.382136 0.293163 0.323678 O\n0.617864 0.706838 0.676321 O\n0.153130 0.552645 0.304151 O\n0.846869 0.447356 0.695848 O\n0.007378 0.782130 0.794171 O\n0.992621 0.217871 0.205829 O\n0.132558 0.109459 0.892707 O\n",
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{
"id": "jvasp-104011",
"created_at": "2022-09-04T14:36:51.634367Z",
"updated_at": "2022-09-04T14:36:51.634387Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.421855 -0.064144 0.274256\n1.428171 4.195667 0.329308\n-0.011557 -0.140125 19.251801\nSn H C F\n2 24 12 4\ndirect\n0.314439 0.714661 0.536515 Sn\n0.212519 0.443385 0.059705 Sn\n0.830859 -0.012115 0.902186 H\n0.490517 0.962416 0.955348 H\n0.384142 0.598007 0.876695 H\n0.750371 0.557058 0.829965 H\n0.077571 0.740294 0.367266 H\n0.695086 0.394127 0.442199 H\n0.573967 0.798295 0.411847 H\n0.286716 0.256684 0.292383 H\n0.650113 0.159636 0.334181 H\n0.355534 0.770504 0.245674 H\n0.717484 0.682558 0.287713 H\n0.150606 0.364179 0.410857 H\n0.543756 0.128699 0.784995 H\n0.177244 0.163069 0.830430 H\n0.721678 0.506765 0.725382 H\n0.669398 0.844334 0.669180 H\n0.649986 0.300395 0.621558 H\n0.590048 0.274589 0.177458 H\n0.254732 0.409964 0.657184 H\n0.947144 0.201011 0.219125 H\n0.961953 0.757604 0.171708 H\n0.641376 0.782212 0.120328 H\n0.132547 0.704744 0.761196 H\n0.104446 0.057887 0.711106 H\n0.444533 0.360831 0.317643 C\n0.548358 0.728165 0.856402 C\n0.487518 0.602141 0.431751 C\n0.267790 0.523665 0.382968 C\n0.674708 0.843291 0.917066 C\n0.560719 0.572901 0.263746 C\n0.740529 0.395561 0.200473 C\n0.545131 0.682480 0.693294 C\n0.269682 0.863671 0.741475 C\n0.846369 0.610903 0.145912 C\n0.448720 0.502063 0.638318 C\n0.381163 -0.005745 0.803825 C\n0.083602 0.990617 0.040777 F\n0.196029 0.200627 0.539089 F\n0.822958 0.824944 0.536970 F\n0.874119 0.558916 0.953705 F\n",
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"formula_full": "Sn2 H24 C12 F4",
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},
{
"id": "jvasp-104008",
"created_at": "2022-09-04T14:36:48.977277Z",
"updated_at": "2022-09-04T14:36:48.977304Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.298146 -0.084899 0.184445\n1.841660 4.274635 0.420405\n-0.146680 0.136543 18.727665\nSn H C F\n2 24 12 4\ndirect\n0.064248 0.808992 0.528776 Sn\n0.201100 0.002520 0.024003 Sn\n0.523154 0.121310 0.906698 H\n0.087872 0.348805 0.906793 H\n0.014592 0.822797 0.879524 H\n0.434689 0.705779 0.851147 H\n0.369062 0.268852 0.422814 H\n0.851562 0.782706 0.400139 H\n0.132627 0.980064 0.392689 H\n0.118095 0.400177 0.301513 H\n0.559765 0.225203 0.296343 H\n0.146590 0.926233 0.274500 H\n0.587559 0.753419 0.269095 H\n0.626308 0.477620 0.401930 H\n0.267924 0.203365 0.766889 H\n0.856201 0.312160 0.800570 H\n0.459787 0.554922 0.728833 H\n0.434586 0.864183 0.665329 H\n0.985605 0.493349 0.649036 H\n0.090662 0.639510 0.172349 H\n0.407757 0.355832 0.618471 H\n0.530740 0.473256 0.163846 H\n0.558393 -0.000895 0.137363 H\n0.120581 0.179406 0.153326 H\n0.843523 0.810879 0.754238 H\n0.820245 0.119030 0.690102 H\n0.351608 0.437465 0.310629 C\n0.206195 0.912043 0.858916 C\n0.102240 0.766965 0.415176 C\n0.378583 0.474393 0.390743 C\n0.274263 0.109586 0.912317 C\n0.354889 0.713864 0.260519 C\n0.322765 0.679167 0.180763 C\n0.290052 0.730524 0.689673 C\n0.988366 0.944732 0.729654 C\n0.318758 0.968992 0.135660 C\n0.195673 0.562560 0.632999 C\n0.080226 0.109548 0.787761 C\n0.698578 0.251852 0.026914 F\n0.887517 0.276117 0.532945 F\n0.535030 0.904469 0.530667 F\n0.051485 0.632734 0.022034 F\n",
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],
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"density": 2.3057409408706793,
"density_atomic": 0.12106112108977514,
"volume": 346.93219112727456,
"volume_molar": 4.974463069389691,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
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"spacegroup": 1
},
{
"id": "jvasp-30159",
"created_at": "2022-09-04T14:36:50.405576Z",
"updated_at": "2022-09-04T14:36:50.405608Z",
"structure_string": "Mn2 P4 H16 O20\n1.0\n5.273410 0.000000 -0.341566\n0.000000 10.255596 0.000000\n0.132836 0.000000 7.174987\nMn P H O\n2 4 16 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.255999 0.716237 0.161253 P\n0.755999 0.783763 0.661253 P\n0.744002 0.283763 0.838746 P\n0.244002 0.216237 0.338747 P\n0.152562 0.106234 0.599202 H\n0.847439 0.893766 0.400798 H\n0.347439 0.606235 0.900799 H\n0.173836 0.450529 0.779606 H\n0.673836 0.049471 0.279606 H\n0.826164 0.549471 0.220394 H\n0.326165 0.950529 0.720394 H\n0.652561 0.393766 0.099201 H\n0.116518 0.274090 0.989663 H\n0.383483 0.774090 0.510338 H\n0.883483 0.725910 0.010337 H\n0.059113 0.576314 0.677099 H\n0.559113 0.923687 0.177099 H\n0.940887 0.423687 0.322900 H\n0.440888 0.076313 0.822901 H\n0.616517 0.225910 0.489662 H\n0.529976 0.172962 0.382964 O\n0.426914 0.643022 0.021672 O\n0.926914 0.856979 0.521672 O\n0.274389 0.034113 0.780458 O\n0.073086 0.143022 0.478327 O\n0.029977 0.327038 0.882964 O\n0.774388 0.465887 0.280457 O\n0.573087 0.356979 0.978327 O\n0.470024 0.827039 0.617036 O\n0.834568 0.831362 0.856730 O\n0.165432 0.168638 0.143270 O\n0.665433 0.331362 0.643270 O\n0.334568 0.668639 0.356730 O\n0.226197 0.363863 0.363335 O\n0.726197 0.136138 0.863335 O\n0.773804 0.636138 0.636665 O\n0.273804 0.863863 0.136665 O\n0.725612 0.965887 0.219541 O\n0.970024 0.672962 0.117036 O\n0.225612 0.534114 0.719542 O\n",
"nsites": 42,
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"elements": [
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],
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"formula_full": "Mn2 P4 H16 O20",
"formula_reduced": "MnP2(H4O5)2",
"formula_anonymous": "AB2C8D10",
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},
{
"id": "jvasp-20866",
"created_at": "2022-09-04T14:37:19.392576Z",
"updated_at": "2022-09-04T14:37:19.392644Z",
"structure_string": "Be12 Si6 O24\n1.0\n7.386635 0.001189 -2.399388\n-3.302516 6.607251 -2.399388\n0.000735 0.001189 7.766559\nBe Si O\n12 6 24\ndirect\n0.127330 0.897993 0.721512 Be\n0.794228 0.568751 0.390139 Be\n0.568751 0.390140 0.794228 Be\n0.390139 0.794228 0.568751 Be\n0.431249 0.609860 0.205772 Be\n0.609860 0.205772 0.431249 Be\n0.205772 0.431249 0.609860 Be\n0.102006 0.278487 0.872669 Be\n0.872670 0.102007 0.278487 Be\n0.721513 0.127331 0.897993 Be\n0.897993 0.721513 0.127330 Be\n0.278487 0.872669 0.102006 Be\n0.461641 0.233994 0.054570 Si\n0.538358 0.766006 0.945430 Si\n0.054569 0.461641 0.233994 Si\n0.233994 0.054570 0.461641 Si\n0.766005 0.945430 0.538358 Si\n0.945430 0.538359 0.766006 Si\n0.959541 0.662440 0.628684 O\n0.706340 0.375468 0.671113 O\n0.671113 0.706341 0.375467 O\n0.375467 0.671113 0.706340 O\n0.293659 0.624532 0.328887 O\n0.294448 0.996400 0.962486 O\n0.996400 0.962486 0.294449 O\n0.962486 0.294450 0.996400 O\n0.705551 0.003600 0.037514 O\n0.003600 0.037514 0.705551 O\n0.037513 0.705550 0.003600 O\n0.583679 0.250537 0.916037 O\n0.250536 0.916037 0.583679 O\n0.916038 0.583679 0.250536 O\n0.416321 0.749463 0.083962 O\n0.749464 0.083963 0.416321 O\n0.083962 0.416321 0.749463 O\n0.337561 0.371316 0.040459 O\n0.371316 0.040459 0.337561 O\n0.040459 0.337561 0.371315 O\n0.328887 0.293660 0.624532 O\n0.628684 0.959541 0.662439 O\n0.624532 0.328887 0.293659 O\n0.662439 0.628685 0.959541 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 2.8935953392388107,
"density_atomic": 0.11078219828020558,
"volume": 379.1222836521787,
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"formula_full": "Be12 Si6 O24",
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"spacegroup": 148
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{
"id": "jvasp-30216",
"created_at": "2022-09-04T14:37:28.748173Z",
"updated_at": "2022-09-04T14:37:28.748197Z",
"structure_string": "Sb16 Cl4 O22\n1.0\n15.269649 0.000000 12.090232\n0.000000 4.174292 0.000000\n-2.517010 0.000000 10.682779\nSb Cl O\n16 4 22\ndirect\n0.976128 0.679251 0.712609 Sb\n0.023872 0.320749 0.287391 Sb\n0.737897 0.017533 0.125782 Sb\n0.762103 0.517533 0.374218 Sb\n0.777676 0.539723 0.865904 Sb\n0.722324 0.039723 0.634096 Sb\n0.572427 0.322181 0.375903 Sb\n0.476128 0.820749 0.212609 Sb\n0.927573 0.822181 0.124097 Sb\n0.427573 0.677818 0.624097 Sb\n0.277676 0.960276 0.365904 Sb\n0.222324 0.460276 0.134096 Sb\n0.237897 0.482467 0.625782 Sb\n0.262103 0.982467 0.874218 Sb\n0.523872 0.179251 0.787391 Sb\n0.072427 0.177819 0.875903 Sb\n0.597235 0.529122 0.891109 Cl\n0.902765 0.029122 0.608891 Cl\n0.097235 0.970878 0.391109 Cl\n0.402765 0.470878 0.108891 Cl\n0.500000 0.000000 0.500000 O\n0.729487 0.531647 0.073513 O\n0.879466 0.587676 0.870820 O\n0.743473 0.536089 0.567898 O\n0.770513 0.031647 0.426486 O\n0.624532 0.994186 0.232237 O\n0.499711 0.428299 0.295784 O\n0.756527 0.036089 0.932102 O\n0.620534 0.087676 0.629180 O\n0.379466 0.912323 0.370820 O\n-0.000289 0.071701 0.795784 O\n0.500289 0.571701 0.704216 O\n0.375468 0.005813 0.767763 O\n0.229487 0.968352 0.573514 O\n0.256527 0.463911 0.432102 O\n0.120534 0.412323 0.129180 O\n0.000000 0.500000 0.000000 O\n0.270513 0.468352 0.926487 O\n0.124532 0.505813 0.732237 O\n0.875468 0.494186 0.267763 O\n0.243473 0.963910 0.067898 O\n0.000289 0.928299 0.204216 O\n",
"nsites": 42,
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"elements": [
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"density": 5.018842063879632,
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"formula_full": "Sb16 Cl4 O22",
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"spacegroup": 14
},
{
"id": "jvasp-22974",
"created_at": "2022-09-04T14:37:32.969555Z",
"updated_at": "2022-09-04T14:37:32.969582Z",
"structure_string": "Sr10 As6 O24 F2\n1.0\n5.036411 -8.723321 -0.000000\n5.036411 8.723321 0.000000\n-0.000000 0.000000 7.458825\nSr As O F\n10 6 24 2\ndirect\n0.750404 0.989803 0.750000 Sr\n0.010197 0.760602 0.750000 Sr\n0.760602 0.750404 0.250000 Sr\n0.989803 0.239398 0.250000 Sr\n0.249596 0.010197 0.250000 Sr\n0.239398 0.249595 0.750000 Sr\n0.333333 0.666667 0.500482 Sr\n0.666667 0.333333 0.000482 Sr\n0.666667 0.333333 0.499517 Sr\n0.333333 0.666667 0.999517 Sr\n0.399399 0.030545 0.750000 As\n0.030545 0.631146 0.250000 As\n0.368854 0.399399 0.250000 As\n0.969455 0.368854 0.750000 As\n0.631146 0.600601 0.750000 As\n0.600601 0.969455 0.250000 As\n0.343529 0.092908 0.934464 O\n0.528397 0.402974 0.750000 O\n0.597026 0.125423 0.750000 O\n0.092907 0.749379 0.434464 O\n0.165280 0.485218 0.750000 O\n0.514782 0.680061 0.750000 O\n0.485218 0.319938 0.250000 O\n0.834720 0.514782 0.250000 O\n0.319938 0.834720 0.750000 O\n0.874577 0.471603 0.750000 O\n0.402974 0.874577 0.250000 O\n0.125423 0.528397 0.250000 O\n0.250621 0.343529 0.065535 O\n0.749378 0.656471 0.934464 O\n0.907092 0.250621 0.934464 O\n0.656471 0.907092 0.434464 O\n0.656471 0.907092 0.065535 O\n0.907092 0.250621 0.565535 O\n0.749378 0.656471 0.565535 O\n0.092907 0.749379 0.065535 O\n0.343529 0.092908 0.565535 O\n0.471603 0.597026 0.250000 O\n0.680061 0.165280 0.250000 O\n0.250621 0.343529 0.434464 O\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n",
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"elements": [
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"formula_full": "Sr10 As6 O24 F2",
"formula_reduced": "Sr5As3O12F",
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{
"id": "jvasp-29258",
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