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{
"id": "jvasp-97520",
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"structure_string": "Li10 H18 Pt4\n1.0\n-4.159284 4.159284 4.231641\n4.159284 -4.159284 4.231641\n4.159284 4.159284 -4.231641\nLi H Pt\n10 18 4\ndirect\n0.692379 0.192380 0.202502 Li\n0.500000 0.500000 0.000000 Li\n0.510122 0.307620 0.499999 Li\n0.807620 0.010122 0.499999 Li\n0.010122 0.510122 0.202502 Li\n0.000000 0.000000 0.000000 Li\n0.489878 0.692379 0.499999 Li\n0.192380 0.989877 0.499999 Li\n0.989877 0.489878 0.797497 Li\n0.307620 0.807620 0.797497 Li\n0.062909 0.910833 0.699953 H\n0.000000 0.499999 0.499999 H\n0.499999 0.000000 0.499999 H\n0.910833 0.210880 0.847923 H\n0.362955 0.062909 0.152076 H\n0.862955 0.710880 0.300046 H\n0.410833 0.562909 0.699953 H\n0.210880 0.362955 0.300046 H\n0.710879 0.410833 0.847923 H\n0.137044 0.289120 0.699953 H\n0.089167 0.789120 0.152076 H\n0.637044 0.937090 0.847923 H\n0.589166 0.437091 0.300046 H\n0.789120 0.637044 0.699953 H\n0.937090 0.089167 0.300046 H\n0.289120 0.589166 0.152076 H\n0.437090 0.137044 0.847923 H\n0.562909 0.862955 0.152076 H\n0.159253 0.340747 0.499999 Pt\n0.659252 0.159253 0.818505 Pt\n0.340747 0.840747 0.181494 Pt\n0.840747 0.659252 0.499999 Pt\n",
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{
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"structure_string": "Ba2 Nb5 O9\n1.0\n4.225581 0.000000 0.000000\n0.000000 4.225581 0.000000\n0.000000 0.000000 12.382065\nBa Nb O\n2 5 9\ndirect\n0.000000 0.000000 0.831887 Ba\n0.000000 0.000000 0.168114 Ba\n0.500000 0.500000 0.000000 Nb\n0.500000 0.500000 0.663429 Nb\n0.500000 0.500000 0.336572 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.838171 O\n0.500000 0.500000 0.161830 O\n0.000000 0.500000 0.672819 O\n0.500000 0.000000 0.672819 O\n0.000000 0.500000 0.327182 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.327182 O\n",
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{
"id": "jvasp-96831",
"created_at": "2022-09-04T14:36:31.720365Z",
"updated_at": "2022-09-04T14:36:31.720381Z",
"structure_string": "Pr10 C4 Cl18\n1.0\n8.527577 0.014450 0.699914\n4.110144 7.563865 0.782627\n0.019377 -0.020308 11.902343\nPr C Cl\n10 4 18\ndirect\n0.132374 0.272123 0.271466 Pr\n0.769202 0.071717 0.257234 Pr\n0.793772 0.316371 0.507014 Pr\n0.206228 0.683628 0.492986 Pr\n0.603673 0.600717 0.216333 Pr\n0.396328 0.399282 0.783666 Pr\n0.230799 0.928282 0.742766 Pr\n0.898578 0.294933 0.993736 Pr\n0.101423 0.705066 0.006263 Pr\n0.867627 0.727876 0.728534 Pr\n0.141238 0.699660 0.810049 C\n0.172275 0.688738 0.690212 C\n0.858763 0.300340 0.189951 C\n0.827726 0.311261 0.309787 C\n0.838305 0.134735 0.743680 Cl\n0.822239 0.946356 0.495785 Cl\n0.500000 0.500000 -0.000000 Cl\n0.083673 0.338702 0.768508 Cl\n0.543424 0.677424 0.449113 Cl\n0.775607 0.041345 0.019951 Cl\n0.177762 0.053643 0.504215 Cl\n0.485899 0.984906 0.228364 Cl\n0.397330 0.409523 0.276341 Cl\n0.224393 0.958654 0.980049 Cl\n0.219271 0.330404 0.030788 Cl\n0.602670 0.590476 0.723659 Cl\n0.916328 0.661297 0.231492 Cl\n0.780730 0.669595 0.969212 Cl\n0.000000 0.500000 0.500000 Cl\n0.161696 0.865264 0.256320 Cl\n0.514102 0.015093 0.771635 Cl\n0.456577 0.322575 0.550887 Cl\n",
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{
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"created_at": "2022-09-04T14:38:10.606034Z",
"updated_at": "2022-09-04T14:38:10.606064Z",
"structure_string": "La10 C4 I18\n1.0\n7.972980 0.002373 1.302701\n0.582531 9.953713 1.889296\n0.017404 0.019380 14.452904\nLa C I\n10 4 18\ndirect\n0.776060 0.364954 0.262527 La\n0.158451 0.533549 0.302951 La\n0.239311 0.340076 0.079167 La\n0.949947 0.032611 0.174384 La\n0.821522 0.855656 0.638262 La\n0.223939 0.635045 0.737473 La\n0.760688 0.659924 0.920833 La\n0.178477 0.144343 0.361738 La\n0.841549 0.466450 0.697049 La\n0.050052 0.967389 0.825616 La\n0.041651 0.223409 0.216951 C\n0.907002 0.654092 0.758082 C\n0.958348 0.776590 0.783049 C\n0.092998 0.345907 0.241918 C\n0.095249 0.651650 0.524598 I\n0.883356 0.338998 0.996596 I\n0.116643 0.661002 0.003404 I\n0.494708 0.557336 0.134117 I\n0.254774 0.056199 0.997128 I\n0.425309 0.350375 0.427225 I\n0.801763 0.687620 0.274309 I\n0.198236 0.312380 0.725691 I\n0.794428 0.007435 0.411992 I\n0.205571 0.992565 0.588008 I\n0.505291 0.442663 0.865883 I\n0.574691 0.649625 0.572775 I\n0.461348 0.845306 0.801513 I\n0.904750 0.348349 0.475402 I\n0.538651 0.154693 0.198487 I\n0.258189 0.859779 0.272858 I\n0.745226 0.943801 0.002872 I\n0.741810 0.140220 0.727142 I\n",
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{
"id": "jvasp-91335",
"created_at": "2022-09-04T14:35:43.070632Z",
"updated_at": "2022-09-04T14:35:43.070665Z",
"structure_string": "Te12 Cl4 O22\n1.0\n6.788579 0.033520 0.000000\n-3.323495 5.920831 0.000000\n0.000000 0.000000 15.332531\nTe Cl O\n12 4 22\ndirect\n0.587928 0.087760 0.638755 Te\n0.296279 0.476770 0.911583 Te\n0.703720 0.523230 0.088417 Te\n0.296279 0.476770 0.588417 Te\n0.976863 0.796142 0.911579 Te\n0.703720 0.523230 0.411583 Te\n0.023136 0.203857 0.088421 Te\n0.976863 0.796142 0.588421 Te\n0.587928 0.087760 0.861245 Te\n0.412071 0.912240 0.361245 Te\n0.023136 0.203857 0.411579 Te\n0.412071 0.912240 0.138755 Te\n0.357737 0.521878 0.250000 Cl\n0.642263 0.478122 0.750000 Cl\n0.021683 0.857900 0.250000 Cl\n0.978316 0.142100 0.750000 Cl\n0.447006 0.192600 0.093536 O\n0.552993 0.807399 0.906464 O\n0.447006 0.192600 0.406464 O\n0.083613 0.583510 0.882956 O\n0.557843 0.057879 0.250000 O\n0.916386 0.416490 0.382956 O\n0.916386 0.416490 0.117044 O\n0.083613 0.583510 0.617044 O\n0.985865 0.182370 0.962601 O\n0.014134 0.817630 0.462601 O\n0.014134 0.817630 0.037399 O\n0.985865 0.182370 0.537399 O\n0.682319 0.485776 0.962601 O\n0.317680 0.514224 0.462601 O\n0.317680 0.514224 0.037399 O\n0.682319 0.485776 0.537399 O\n0.307577 0.052749 0.906563 O\n0.692423 0.947251 0.406563 O\n0.692423 0.947251 0.093437 O\n0.307577 0.052749 0.593437 O\n0.442157 0.942121 0.750000 O\n0.552993 0.807399 0.593536 O\n",
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{
"id": "jvasp-113112",
"created_at": "2022-09-04T14:38:44.621490Z",
"updated_at": "2022-09-04T14:38:44.621516Z",
"structure_string": "Cd2 Sb6 S11\n1.0\n3.852975 0.000000 0.000000\n0.000000 9.701295 0.634203\n0.000000 0.144060 12.840625\nCd Sb S\n2 6 11\ndirect\n0.500001 0.756939 0.268156 Cd\n-0.000000 0.280779 0.774085 Cd\n0.500001 0.225240 0.219984 Sb\n-0.000000 0.732351 0.722453 Sb\n-0.000000 0.566615 0.034874 Sb\n0.500001 0.471657 0.491516 Sb\n-0.000000 0.088265 0.493304 Sb\n0.500001 0.027976 0.953423 Sb\n-0.000000 0.316284 0.382392 S\n-0.000000 0.000336 0.819132 S\n0.500001 0.016478 0.345835 S\n0.500001 0.211163 0.601588 S\n0.500001 0.814687 0.604752 S\n0.500001 0.283363 0.909361 S\n-0.000000 0.663202 0.393502 S\n0.500001 0.642035 0.911116 S\n-0.000000 0.119010 0.119437 S\n-0.000000 0.783019 0.118004 S\n-0.000000 0.493600 0.644881 S\n",
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{
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"created_at": "2022-09-04T14:37:29.338768Z",
"updated_at": "2022-09-04T14:37:29.338788Z",
"structure_string": "Ba4 Re12 S22\n1.0\n8.530668 0.004029 8.498063\n3.532137 7.765071 8.498063\n0.006255 0.004029 12.041152\nBa Re S\n4 12 22\ndirect\n0.811954 0.811953 0.811951 Ba\n0.688048 0.688047 0.688046 Ba\n0.188048 0.188047 0.188047 Ba\n0.311953 0.311953 0.311952 Ba\n0.381292 0.708585 0.511529 Re\n0.791415 0.118709 0.988469 Re\n0.618709 0.291415 0.488470 Re\n0.118710 0.988470 0.791414 Re\n0.488471 0.618709 0.291414 Re\n0.011530 0.208585 0.881290 Re\n0.208586 0.881291 0.011529 Re\n0.881291 0.011530 0.208585 Re\n0.988471 0.791415 0.118708 Re\n0.511530 0.381291 0.708584 Re\n0.291415 0.488470 0.618708 Re\n0.708586 0.511530 0.381290 Re\n0.187384 0.793819 0.427978 S\n0.793819 0.427979 0.187382 S\n0.427980 0.187383 0.793818 S\n0.590904 0.590904 0.590903 S\n0.706182 0.312617 0.072020 S\n0.909097 0.909096 0.909095 S\n0.409097 0.409096 0.409096 S\n0.090904 0.090904 0.090904 S\n0.484295 0.750000 0.015705 S\n0.750000 0.015706 0.484294 S\n0.015706 0.484294 0.749999 S\n0.515706 0.250000 0.984293 S\n0.250001 0.984294 0.515705 S\n0.984295 0.515706 0.249999 S\n0.206182 0.572021 0.812616 S\n0.572022 0.812617 0.206181 S\n0.812618 0.206181 0.572020 S\n0.687384 0.927979 0.293818 S\n0.927980 0.293819 0.687382 S\n0.293820 0.687383 0.927978 S\n0.072021 0.706181 0.312617 S\n0.312618 0.072021 0.706181 S\n",
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{
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"created_at": "2022-09-04T14:37:56.795141Z",
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"structure_string": "Cd2 Bi6 O11\n1.0\n3.326845 0.521838 -1.501009\n-1.177453 3.163497 -1.489689\n-2.163024 -3.248583 31.012869\nCd Bi O\n2 6 11\ndirect\n0.111223 0.950376 0.245975 Cd\n0.181352 0.025917 0.139089 Cd\n0.186788 0.906681 0.885019 Bi\n0.031478 0.923794 0.743203 Bi\n0.996099 0.898130 0.610406 Bi\n0.824040 0.878172 0.479619 Bi\n0.842113 0.908310 0.361283 Bi\n0.116561 0.034761 0.016572 Bi\n0.853079 0.174020 0.302179 O\n0.542940 0.136406 0.418715 O\n0.359855 0.579093 0.530105 O\n0.792382 0.505105 0.637527 O\n0.680628 0.426171 0.988769 O\n0.609599 0.313674 0.715141 O\n0.894172 0.196449 0.813842 O\n0.900948 0.237347 0.192307 O\n0.802377 0.691009 0.912272 O\n0.056447 0.649860 0.422108 O\n0.967968 0.314749 0.085872 O\n",
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"structure_string": "Ba2 Bi6 O11\n1.0\n4.055649 0.476122 -1.850416\n-1.507626 3.878505 -1.838447\n-5.517761 -9.027400 29.445984\nBa Bi O\n2 6 11\ndirect\n0.087148 0.126295 0.267787 Ba\n-0.087149 0.873705 0.107213 Ba\n0.018618 0.101220 0.885863 Bi\n0.034082 0.047811 0.760460 Bi\n0.071103 0.026637 0.378894 Bi\n-0.034082 -0.047812 0.614540 Bi\n-0.018618 -0.101221 0.489137 Bi\n-0.071103 -0.026637 -0.003894 Bi\n0.555316 0.455313 0.256501 O\n0.503691 0.033383 0.360834 O\n0.248820 -0.394394 0.395422 O\n0.267931 0.572284 0.538318 O\n-0.000001 0.500000 0.687500 O\n0.135746 0.875289 0.816914 O\n0.751179 0.394393 0.979577 O\n0.444683 0.544687 0.118499 O\n0.732067 0.427716 0.836682 O\n-0.135747 0.124711 0.558086 O\n0.496307 0.966617 0.014166 O\n",
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"created_at": "2022-09-04T14:36:19.750400Z",
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"structure_string": "Te12 Br4 O22\n1.0\n6.836997 0.035494 0.000000\n-3.344014 5.963503 -0.000000\n0.000000 0.000000 15.643675\nTe Br O\n12 4 22\ndirect\n0.206475 0.523491 0.086214 Te\n0.081220 0.081220 0.860500 Te\n0.081220 0.081220 0.639500 Te\n0.918781 0.918779 0.139500 Te\n0.523491 0.206474 0.086214 Te\n0.918781 0.918779 0.360500 Te\n0.206475 0.523491 0.413786 Te\n0.793526 0.476508 0.913786 Te\n0.476509 0.793525 0.913786 Te\n0.523491 0.206474 0.413786 Te\n0.476509 0.793525 0.586214 Te\n0.793526 0.476508 0.586214 Te\n0.853740 0.507749 0.250000 Br\n0.146261 0.492250 0.750000 Br\n0.507750 0.853739 0.250000 Br\n0.492251 0.146260 0.750000 Br\n0.582940 0.582939 0.885161 O\n0.183621 0.485114 0.536899 O\n0.816379 0.514885 0.036899 O\n0.938764 0.938763 0.750000 O\n0.417061 0.417060 0.114838 O\n0.061236 0.061236 0.250000 O\n0.194646 0.951011 0.093612 O\n0.805354 0.048988 0.593612 O\n0.951012 0.194645 0.406388 O\n0.048988 0.805354 0.906388 O\n0.805354 0.048988 0.906388 O\n0.194646 0.951011 0.406388 O\n0.048988 0.805354 0.593612 O\n0.951012 0.194645 0.093612 O\n0.514886 0.816379 0.036899 O\n0.485114 0.183620 0.536899 O\n0.816379 0.514885 0.463101 O\n0.183621 0.485114 0.963100 O\n0.485114 0.183620 0.963100 O\n0.514886 0.816379 0.463101 O\n0.582940 0.582939 0.614838 O\n0.417061 0.417060 0.385161 O\n",
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"formula_full": "Te12 Br4 O22",
"formula_reduced": "Te6Br2O11",
"formula_anonymous": "A2B6C11",
"energy_above_hull": 2.0574712268421056,
"spacegroup": 63
},
{
"id": "jvasp-27196",
"created_at": "2022-09-04T14:38:19.632397Z",
"updated_at": "2022-09-04T14:38:19.632417Z",
"structure_string": "Rb2 Ti6 O13\n1.0\n3.838074 0.000000 -0.000000\n-1.919038 7.882983 -1.445531\n-0.000000 0.003952 9.188888\nRb Ti O\n2 6 13\ndirect\n0.455069 0.910140 0.250922 Rb\n0.544929 0.089859 0.749078 Rb\n0.114580 0.229161 0.095107 Ti\n0.885418 0.770838 0.904893 Ti\n0.173760 0.347519 0.437422 Ti\n0.826238 0.652480 0.562579 Ti\n0.234094 0.468188 0.778951 Ti\n0.765904 0.531811 0.221049 Ti\n0.641037 0.282078 0.110569 O\n0.358960 0.717922 0.889432 O\n0.861653 0.723308 0.384257 O\n0.138345 0.276691 0.615743 O\n0.703480 0.406964 0.428006 O\n0.761516 0.523035 0.760922 O\n0.918574 0.837151 0.709988 O\n0.081424 0.162848 0.290013 O\n0.169699 0.339398 0.917709 O\n0.238482 0.476964 0.239078 O\n0.000000 0.000000 0.000000 O\n0.296517 0.593035 0.571994 O\n0.830299 0.660601 0.082291 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Rb-Ti",
"density": 3.9783850880182134,
"density_atomic": 0.07552976839078716,
"volume": 278.0360703788614,
"volume_molar": 7.973201677041762,
"formula_full": "Rb2 Ti6 O13",
"formula_reduced": "Rb2Ti6O13",
"formula_anonymous": "A2B6C13",
"energy_above_hull": 3.01626169047619,
"spacegroup": 12
},
{
"id": "jvasp-112558",
"created_at": "2022-09-04T14:38:41.462970Z",
"updated_at": "2022-09-04T14:38:41.462996Z",
"structure_string": "Mn2 Co21 B6\n1.0\n6.338161 -0.000000 3.659339\n2.112720 5.975675 3.659339\n-0.000000 -0.000000 7.318678\nMn Co B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750001 0.750000 Mn\n0.000000 0.000000 0.337491 Co\n-0.000000 0.337491 -0.000000 Co\n0.337491 0.000000 0.000000 Co\n0.000000 0.000000 0.662509 Co\n0.337491 0.000000 0.662509 Co\n-0.000000 0.337491 0.662509 Co\n0.337491 0.662510 0.000000 Co\n-0.000000 0.662510 -0.000000 Co\n0.662509 0.337491 0.000000 Co\n0.662509 0.000000 0.337491 Co\n-0.000000 0.662510 0.337491 Co\n0.621616 0.621617 0.621616 Co\n0.621616 0.621617 0.135152 Co\n0.621616 0.135152 0.621616 Co\n0.135151 0.621617 0.621616 Co\n0.378384 0.378384 0.378384 Co\n0.378384 0.378384 0.864849 Co\n0.378384 0.864849 0.378384 Co\n0.864848 0.378384 0.378384 Co\n0.000000 0.000000 0.000000 Co\n0.662509 0.000000 0.000000 Co\n0.277920 0.722081 0.277920 B\n0.722080 0.277920 0.277920 B\n0.722080 0.277920 0.722080 B\n0.722080 0.722081 0.277920 B\n0.277920 0.722081 0.722080 B\n0.277920 0.277920 0.722080 B\n",
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"elements": [
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],
"chemical_system": "B-Co-Mn",
"density": 8.460679231275577,
"density_atomic": 0.10462009782254802,
"volume": 277.1933940378121,
"volume_molar": 5.7561987470270655,
"formula_full": "Mn2 Co21 B6",
"formula_reduced": "Mn2(Co7B2)3",
"formula_anonymous": "A2B6C21",
"energy_above_hull": 4.618775478715815,
"spacegroup": 225
}
]
}