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{
"id": "jvasp-86544",
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"structure_string": "Na2 Si4 Cu2 O11\n1.0\n5.183654 -0.010741 -0.685371\n-1.266495 6.179721 -0.752270\n-0.024380 -0.055703 8.354892\nNa Si Cu O\n2 4 2 11\ndirect\n0.872841 0.352955 0.193250 Na\n0.127158 0.647046 0.806749 Na\n0.408477 0.654653 0.187043 Si\n0.009663 0.134143 0.679848 Si\n0.591522 0.345348 0.812957 Si\n0.299727 0.110590 0.070608 Si\n0.990335 0.865857 0.320152 Cu\n0.700272 0.889411 0.929391 Cu\n0.768562 0.269311 0.672556 O\n0.726989 0.588697 0.896945 O\n0.231437 0.730689 0.327443 O\n0.001178 0.024870 0.183786 O\n0.715511 0.674847 0.279836 O\n0.402324 0.824879 0.053044 O\n0.597674 0.175121 0.946956 O\n0.000000 0.000000 0.500000 O\n0.284487 0.325153 0.720163 O\n-0.001179 0.975130 0.816214 O\n0.273009 0.411303 0.103055 O\n",
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{
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{
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"structure_string": "Ba4 Na2 W2 O11\n1.0\n5.931651 0.027486 0.000000\n-0.090023 5.931032 0.000000\n-0.000000 -0.000000 8.592218\nBa Na W O\n4 2 2 11\ndirect\n0.013078 0.478369 0.276738 Ba\n0.013078 0.478369 0.723263 Ba\n0.521631 0.986922 0.276738 Ba\n0.521631 0.986922 0.723263 Ba\n0.513248 0.486752 0.500000 Na\n0.985074 0.014927 -0.000000 Na\n0.505435 0.494565 -0.000000 W\n0.019439 0.980561 0.500000 W\n0.721793 0.278207 -0.000000 O\n0.492542 0.507459 0.223534 O\n0.492542 0.507459 0.776466 O\n0.022016 0.977984 0.730334 O\n0.785875 0.214126 0.500000 O\n0.242584 0.219510 0.500000 O\n0.780490 0.757417 0.500000 O\n0.609703 0.794214 -0.000000 O\n0.245780 0.754220 0.500000 O\n0.022016 0.977984 0.269666 O\n0.205786 0.390297 -0.000000 O\n",
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{
"id": "jvasp-85945",
"created_at": "2022-09-04T14:36:17.683225Z",
"updated_at": "2022-09-04T14:36:17.683240Z",
"structure_string": "Na2 Si4 Cu2 O11\n1.0\n5.183364 -0.010439 -0.685863\n-1.265918 6.180063 -0.751710\n-0.025301 -0.055258 8.353931\nNa Si Cu O\n2 4 2 11\ndirect\n0.872860 0.352861 0.193295 Na\n0.127139 0.647138 0.806705 Na\n0.408590 0.654635 0.187102 Si\n0.009537 0.134169 0.679824 Si\n0.591409 0.345364 0.812898 Si\n0.299759 0.110587 0.070616 Si\n0.990462 0.865829 0.320176 Cu\n0.700240 0.889412 0.929384 Cu\n0.768318 0.269246 0.672445 O\n0.726921 0.588699 0.896817 O\n0.231681 0.730754 0.327554 O\n0.001230 0.024801 0.183758 O\n0.715700 0.674787 0.279846 O\n0.402365 0.824840 0.053049 O\n0.597634 0.175158 0.946952 O\n0.000000 0.000000 0.500000 O\n0.284299 0.325213 0.720153 O\n-0.001230 0.975197 0.816242 O\n0.273078 0.411300 0.103184 O\n",
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{
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"structure_string": "Ba2 Y2 Co4 O11\n1.0\n3.779318 0.000000 0.000000\n-0.000000 7.485717 0.000000\n0.000000 0.000000 7.918754\nBa Y Co O\n2 2 4 11\ndirect\n0.500000 0.000000 0.254080 Ba\n0.500000 0.000000 0.745919 Ba\n0.500000 0.500000 0.228194 Y\n0.500000 0.500000 0.771805 Y\n0.000000 0.250172 0.000000 Co\n0.000000 0.749829 0.000000 Co\n0.000000 0.261115 0.500000 Co\n0.000000 0.738886 0.500000 Co\n0.000000 0.298586 0.736219 O\n0.000000 0.701414 0.263781 O\n0.000000 0.701414 0.736219 O\n0.000000 0.298586 0.263781 O\n0.500000 0.312779 0.500000 O\n0.500000 0.275121 0.000000 O\n0.500000 0.687222 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.724879 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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{
"id": "jvasp-98530",
"created_at": "2022-09-04T14:35:45.025281Z",
"updated_at": "2022-09-04T14:35:45.025307Z",
"structure_string": "Sr2 Sc2 B4 O11\n1.0\n5.114013 0.007506 0.055097\n1.594798 5.973182 1.327391\n-0.011479 0.034242 7.290310\nSr Sc B O\n2 2 4 11\ndirect\n0.774906 0.805763 0.836242 Sr\n0.225093 0.194236 0.163758 Sr\n0.813594 0.718208 0.352222 Sc\n0.186406 0.281792 0.647779 Sc\n0.277944 0.779573 0.608064 B\n0.647968 0.343096 0.898870 B\n0.352032 0.656904 0.101130 B\n0.722056 0.220427 0.391936 B\n0.910690 0.341899 0.867206 O\n0.175485 0.946857 0.706095 O\n0.889806 0.355758 0.420497 O\n0.489705 0.796203 0.151186 O\n0.089310 0.658100 0.132794 O\n0.538393 0.743540 0.555553 O\n0.461607 0.256460 0.444447 O\n0.824515 0.053143 0.293906 O\n0.110193 0.644242 0.579504 O\n0.500000 0.500000 0.000000 O\n0.510294 0.203797 0.848814 O\n",
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{
"id": "jvasp-48274",
"created_at": "2022-09-04T14:35:41.095552Z",
"updated_at": "2022-09-04T14:35:41.095570Z",
"structure_string": "Li2 Mn2 C3 O9\n1.0\n4.858622 0.000000 0.000000\n0.000000 5.016718 3.407862\n0.000000 -5.016718 3.407862\nLi Mn C O\n2 2 3 9\ndirect\n0.000000 0.862601 0.862601 Li\n0.500000 0.589296 0.589296 Li\n0.500000 0.182849 0.750915 Mn\n0.500000 0.750915 0.182849 Mn\n0.000000 0.420049 0.827842 C\n0.000000 0.827842 0.420049 C\n0.500000 0.201150 0.201150 C\n0.000000 0.219057 0.853799 O\n0.000000 0.853799 0.219057 O\n0.231418 0.520815 0.813272 O\n0.231418 0.813272 0.520815 O\n0.500000 0.178976 0.402425 O\n0.500000 0.007862 0.007862 O\n0.500000 0.402425 0.178976 O\n0.768581 0.520815 0.813272 O\n0.768581 0.813272 0.520815 O\n",
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"formula_full": "Li2 Mn2 C3 O9",
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{
"id": "jvasp-46848",
"created_at": "2022-09-04T14:38:04.905038Z",
"updated_at": "2022-09-04T14:38:04.905061Z",
"structure_string": "Li2 Fe2 C3 O9\n1.0\n4.922533 0.000000 0.000000\n0.000000 4.871080 3.445980\n0.000000 -4.871080 3.445980\nLi Fe C O\n2 2 3 9\ndirect\n0.000000 0.910176 0.910176 Li\n0.500000 0.643756 0.643756 Li\n0.500000 0.258062 0.814019 Fe\n0.500000 0.814019 0.258062 Fe\n0.000000 0.444718 0.855410 C\n0.000000 0.855410 0.444718 C\n0.500000 0.242871 0.242871 C\n0.000000 0.242218 0.886416 O\n0.000000 0.886416 0.242218 O\n0.228375 0.546493 0.839112 O\n0.228375 0.839112 0.546493 O\n0.500000 0.212122 0.444925 O\n0.500000 0.050587 0.050587 O\n0.500000 0.444925 0.212122 O\n0.771625 0.546493 0.839112 O\n0.771625 0.839112 0.546493 O\n",
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{
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"created_at": "2022-09-04T14:38:16.528382Z",
"updated_at": "2022-09-04T14:38:16.528418Z",
"structure_string": "K8 Be8 Si12 O36\n1.0\n0.000000 10.262141 0.030137\n6.953847 0.000000 0.000000\n0.000000 -3.539018 -11.686616\nK Be Si O\n8 8 12 36\ndirect\n0.539970 0.372238 0.856770 K\n0.062051 0.109567 0.646782 K\n0.460029 0.872238 0.643230 K\n0.460030 0.627762 0.143230 K\n0.539970 0.127762 0.356770 K\n0.062051 0.390433 0.146782 K\n0.937948 0.890433 0.353218 K\n0.937948 0.609567 0.853218 K\n0.568470 0.908585 0.956321 Be\n0.431530 0.408585 0.543679 Be\n0.062341 0.426949 0.441626 Be\n0.568470 0.591416 0.456321 Be\n0.937659 0.573051 0.558374 Be\n0.937659 0.926949 0.058374 Be\n0.062341 0.073051 0.941626 Be\n0.431530 0.091416 0.043679 Be\n0.243748 0.531621 0.681798 Si\n0.756251 0.468379 0.318202 Si\n0.255300 0.679011 0.372381 Si\n0.756251 0.031621 0.818203 Si\n0.255300 0.820990 0.872381 Si\n0.238244 0.386407 0.920686 Si\n0.243749 0.968379 0.181797 Si\n0.761756 0.613594 0.079314 Si\n0.238244 0.113594 0.420686 Si\n0.761756 0.886407 0.579314 Si\n0.744700 0.320990 0.627619 Si\n0.744700 0.179011 0.127619 Si\n0.100449 0.201560 0.439922 O\n0.239141 0.623603 0.944865 O\n0.600756 0.429509 0.566328 O\n0.899551 0.798440 0.560078 O\n0.877376 0.048056 0.142948 O\n0.399243 0.929509 0.933672 O\n0.600756 0.070492 0.066328 O\n0.380202 0.493997 0.645727 O\n0.257947 0.752264 0.243081 O\n0.760859 0.376398 0.055136 O\n0.102995 0.518949 0.576969 O\n0.742053 0.247736 0.756919 O\n0.897004 0.018949 0.923031 O\n0.100449 0.298440 0.939922 O\n0.122624 0.951944 0.857052 O\n0.399243 0.570492 0.433672 O\n0.760859 0.123603 0.555136 O\n0.379949 0.303342 0.002910 O\n0.380202 0.006003 0.145727 O\n0.620050 0.803342 0.497090 O\n0.379949 0.196658 0.502910 O\n0.763028 0.873769 0.716923 O\n0.899551 0.701560 0.060078 O\n0.877375 0.451944 0.642948 O\n0.236971 0.373769 0.783077 O\n0.620050 0.696659 0.997090 O\n0.236971 0.126231 0.283077 O\n0.102995 0.981052 0.076969 O\n0.122624 0.548056 0.357052 O\n0.239141 0.876398 0.444864 O\n0.257947 0.747737 0.743081 O\n0.619798 0.506003 0.354273 O\n0.897004 0.481052 0.423031 O\n0.742053 0.252264 0.256919 O\n0.619798 0.993997 0.854273 O\n0.763028 0.626231 0.216923 O\n",
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"formula_full": "K8 Be8 Si12 O36",
"formula_reduced": "K2Be2(SiO3)3",
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{
"id": "jvasp-25772",
"created_at": "2022-09-04T14:37:49.721201Z",
"updated_at": "2022-09-04T14:37:49.721222Z",
"structure_string": "Na2 Ca2 C3 O9\n1.0\n4.981905 0.000000 0.000000\n0.000000 5.970168 -2.735072\n0.000000 -0.023104 6.566808\nNa Ca C O\n2 2 3 9\ndirect\n0.000000 0.925701 0.925701 Na\n0.500000 0.615482 0.615482 Na\n0.500000 0.212095 0.780186 Ca\n0.500000 0.780186 0.212094 Ca\n0.000000 0.876630 0.464228 C\n0.000000 0.464229 0.876630 C\n0.500000 0.224895 0.224895 C\n0.500000 0.414422 0.210230 O\n0.500000 0.210230 0.414422 O\n0.000000 0.885012 0.271780 O\n0.500000 0.038409 0.038409 O\n0.000000 0.271780 0.885012 O\n0.226495 0.869460 0.559061 O\n0.773506 0.559061 0.869460 O\n0.773506 0.869460 0.559061 O\n0.226495 0.559061 0.869460 O\n",
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{
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"created_at": "2022-09-04T14:38:04.117107Z",
"updated_at": "2022-09-04T14:38:04.117132Z",
"structure_string": "Li3 Fe2 Ni2 O8\n1.0\n5.588299 0.007087 0.014548\n-0.007050 5.733389 -0.041048\n-2.774511 -2.840199 4.184370\nLi Fe Ni O\n3 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.709348 0.226040 0.452140 O\n0.255917 0.779120 0.006689 O\n0.243703 0.231296 0.462600 O\n0.744079 0.772421 0.993288 O\n0.255921 0.227580 0.006712 O\n0.756298 0.768704 0.537400 O\n0.744083 0.220880 -0.006689 O\n0.290653 0.773961 0.547860 O\n",
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{
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"created_at": "2022-09-04T14:36:11.695811Z",
"updated_at": "2022-09-04T14:36:11.695823Z",
"structure_string": "Na8 Si12 H8 O32\n1.0\n6.387509 0.000000 -3.568703\n0.000000 12.762272 0.000000\n-0.049916 0.000000 9.064179\nNa Si H O\n8 12 8 32\ndirect\n0.143069 0.668779 0.495063 Na\n0.856931 0.168779 0.004937 Na\n0.856931 0.331221 0.504937 Na\n0.143068 0.831221 0.995063 Na\n0.291801 0.076436 0.963583 Na\n0.708198 0.576436 0.536417 Na\n0.708199 0.923564 0.036417 Na\n0.291801 0.423564 0.463583 Na\n0.225043 0.370086 0.066516 Si\n0.774957 0.870086 0.433485 Si\n0.774956 0.629914 0.933485 Si\n0.225043 0.129914 0.566516 Si\n0.361798 0.304830 0.814404 Si\n0.638201 0.804830 0.685596 Si\n0.253658 0.604610 0.183250 Si\n0.361798 0.195170 0.314404 Si\n0.746342 0.104610 0.316751 Si\n0.746342 0.395390 0.816751 Si\n0.253658 0.895390 0.683250 Si\n0.638202 0.695170 0.185596 Si\n0.793706 0.099749 0.672416 H\n0.206294 0.900251 0.327584 H\n0.793706 0.400251 0.172416 H\n0.206293 0.599749 0.827584 H\n0.840670 0.002599 0.793545 H\n0.840671 0.497400 0.293545 H\n0.159329 0.502599 0.706456 H\n0.159329 0.997400 0.206456 H\n0.628342 0.685254 0.000154 O\n0.628341 0.814745 0.500154 O\n0.371658 0.314745 -0.000154 O\n0.390302 0.810209 0.638329 O\n0.609697 0.310209 0.861671 O\n0.609697 0.189791 0.361671 O\n0.288667 0.318807 0.251955 O\n0.711333 0.818807 0.248045 O\n0.711333 0.681192 0.748045 O\n0.288666 0.181192 0.751955 O\n0.118123 0.578465 0.709812 O\n0.881877 0.078465 0.790189 O\n0.371658 0.185255 0.499846 O\n0.390302 0.689791 0.138329 O\n0.018412 0.658402 0.067904 O\n0.675475 0.411094 0.623021 O\n0.981588 0.341597 0.932096 O\n0.018412 0.841597 0.567904 O\n0.209295 0.385241 0.673531 O\n0.790705 0.885241 0.826469 O\n0.790705 0.614759 0.326469 O\n0.209295 0.114759 0.173531 O\n0.259131 0.495769 0.085035 O\n0.740869 0.995769 0.414965 O\n0.740869 0.504231 0.914965 O\n0.259131 0.004231 0.585035 O\n0.324524 0.588905 0.376979 O\n0.675476 0.088905 0.123021 O\n0.881877 0.421535 0.290189 O\n0.324524 0.911094 0.876979 O\n0.981588 0.158403 0.432096 O\n0.118123 0.921535 0.209812 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Na",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 2.3466336430216694,
"density_atomic": 0.08145195724071182,
"volume": 736.6305492535228,
"volume_molar": 7.393488092868044,
"formula_full": "Na8 Si12 H8 O32",
"formula_reduced": "Na2Si3(HO4)2",
"formula_anonymous": "A2B2C3D8",
"energy_above_hull": 2.525261453333333,
"spacegroup": 14
}
]
}