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{
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{
"id": "jvasp-98097",
"created_at": "2022-09-04T14:35:52.306447Z",
"updated_at": "2022-09-04T14:35:52.306479Z",
"structure_string": "Zr6 Al6 C10\n1.0\n3.353611 -0.000000 0.000000\n-1.676806 2.904313 -0.000000\n0.000000 -0.000000 27.728306\nZr Al C\n6 6 10\ndirect\n0.333332 0.666666 0.904508 Zr\n0.666666 0.333333 0.095062 Zr\n0.000000 0.000000 0.999784 Zr\n0.333332 0.666666 0.595062 Zr\n0.000000 0.000000 0.499784 Zr\n0.666666 0.333333 0.404508 Zr\n0.000000 0.000000 0.749787 Al\n0.333332 0.666666 0.322822 Al\n0.666666 0.333333 0.676754 Al\n0.666666 0.333333 0.822822 Al\n0.000000 0.000000 0.249787 Al\n0.333332 0.666666 0.176754 Al\n0.333332 0.666666 0.249788 C\n0.666666 0.333333 0.949821 C\n0.666666 0.333333 0.549747 C\n0.000000 0.000000 0.347683 C\n0.000000 0.000000 0.651894 C\n0.666666 0.333333 0.749789 C\n0.333332 0.666666 0.049747 C\n0.333332 0.666666 0.449821 C\n0.000000 0.000000 0.151894 C\n0.000000 0.000000 0.847683 C\n",
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{
"id": "jvasp-98098",
"created_at": "2022-09-04T14:35:59.576861Z",
"updated_at": "2022-09-04T14:35:59.576882Z",
"structure_string": "Ca20 Al12 Ge18\n1.0\n10.525990 0.014833 1.573288\n1.357784 10.438060 1.573288\n0.016863 0.014833 10.642904\nCa Al Ge\n20 12 18\ndirect\n0.207286 0.500000 0.792714 Ca\n0.293708 0.706292 0.000000 Ca\n0.500000 0.207286 0.792714 Ca\n0.706292 0.293708 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.343646 0.051720 0.343646 Ca\n0.293708 -0.000000 0.706292 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.792714 0.207286 Ca\n0.792714 0.500000 0.207286 Ca\n0.948279 0.656353 0.656354 Ca\n0.656353 0.656353 0.948279 Ca\n-0.000000 0.706292 0.293708 Ca\n0.656353 0.948279 0.656354 Ca\n0.343646 0.343646 0.051721 Ca\n-0.000000 0.293708 0.706292 Ca\n0.207286 0.792714 0.500000 Ca\n0.706292 -0.000000 0.293708 Ca\n0.792714 0.207286 0.500000 Ca\n0.051720 0.343646 0.343646 Ca\n0.030678 0.316248 0.030679 Al\n0.030678 0.030678 0.316248 Al\n0.969321 0.969321 0.683752 Al\n0.500164 0.715110 0.715111 Al\n0.284889 0.499835 0.284889 Al\n0.499835 0.284889 0.284889 Al\n0.316248 0.030678 0.030679 Al\n0.683751 0.969321 0.969322 Al\n0.284889 0.284889 0.499836 Al\n0.715110 0.500164 0.715111 Al\n0.969321 0.683751 0.969322 Al\n0.715110 0.715110 0.500165 Al\n0.795818 0.118753 0.795818 Ge\n0.486190 0.813657 0.486190 Ge\n0.513810 0.186343 0.513810 Ge\n0.109227 0.109227 0.513171 Ge\n0.204182 0.204182 0.881246 Ge\n0.204182 0.881246 0.204182 Ge\n0.890772 0.486829 0.890773 Ge\n0.118753 0.795818 0.795818 Ge\n0.881246 0.204182 0.204182 Ge\n0.513171 0.109227 0.109227 Ge\n0.513810 0.513810 0.186343 Ge\n0.795818 0.795818 0.118754 Ge\n0.109227 0.513171 0.109227 Ge\n0.813657 0.486190 0.486190 Ge\n0.486190 0.486190 0.813657 Ge\n0.890772 0.890772 0.486829 Ge\n0.486829 0.890772 0.890773 Ge\n0.186343 0.513810 0.513810 Ge\n",
"nsites": 50,
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"elements": [
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],
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"formula_full": "Ca20 Al12 Ge18",
"formula_reduced": "Ca10(Al2Ge3)3",
"formula_anonymous": "A6B9C10",
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"spacegroup": 166
},
{
"id": "jvasp-981",
"created_at": "2022-09-04T14:37:56.305340Z",
"updated_at": "2022-09-04T14:37:56.305357Z",
"structure_string": "Re2\n1.0\n1.393626 -2.413831 0.000000\n1.393626 2.413831 0.000000\n0.000000 0.000000 4.489012\nRe\n2\ndirect\n0.333334 0.666668 0.250000 Re\n0.666668 0.333334 0.750000 Re\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Re",
"density": 20.475816730347262,
"density_atomic": 0.06622106073817143,
"volume": 30.201871998210855,
"volume_molar": 9.093996219436411,
"formula_full": "Re2",
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"energy_above_hull": 7.999999999341867e-06,
"spacegroup": 194
},
{
"id": "jvasp-98108",
"created_at": "2022-09-04T14:36:02.150917Z",
"updated_at": "2022-09-04T14:36:02.150944Z",
"structure_string": "Rb2 Pr2 P6 H2 O20\n1.0\n6.835510 -0.006821 1.928812\n0.386454 7.367973 2.160738\n0.004015 0.011222 8.709748\nRb Pr P H O\n2 2 6 2 20\ndirect\n0.296887 0.303216 0.971959 Rb\n0.703113 0.696783 0.028041 Rb\n0.728551 0.633691 0.508658 Pr\n0.271449 0.366308 0.491342 Pr\n0.821856 0.298678 0.346198 P\n0.831685 0.227540 0.818437 P\n0.168315 0.772460 0.181564 P\n0.356882 0.964248 0.353510 P\n0.178144 0.701321 0.653802 P\n0.643119 0.035751 0.646491 P\n0.811589 0.186250 0.083338 H\n0.188411 0.813749 0.916662 H\n0.632557 0.421850 0.372298 O\n0.041743 0.640526 0.570818 O\n0.701803 0.394163 0.766786 O\n0.298197 0.605836 0.233214 O\n0.905994 0.288237 0.170918 O\n0.950290 0.749662 0.236271 O\n0.374739 0.166106 0.311513 O\n0.788279 0.064172 0.748582 O\n0.539002 0.843749 0.328904 O\n0.367443 0.578149 0.627703 O\n0.094006 0.711763 0.829082 O\n0.211721 0.935827 0.251418 O\n0.766766 0.091140 0.455624 O\n0.625261 0.833894 0.688488 O\n0.049710 0.250338 0.763729 O\n0.460998 0.156250 0.671096 O\n0.958257 0.359474 0.429182 O\n0.758324 0.133674 0.008200 O\n0.233234 0.908860 0.544376 O\n0.241675 0.866326 -0.008200 O\n",
"nsites": 32,
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"elements": [
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"Pr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Pr-Rb",
"density": 3.6379407480103776,
"density_atomic": 0.07298189185473979,
"volume": 438.4649285838124,
"volume_molar": 8.251554744547082,
"formula_full": "Rb2 Pr2 P6 H2 O20",
"formula_reduced": "RbPrP3HO10",
"formula_anonymous": "ABCD3E10",
"energy_above_hull": 2.678368834375,
"spacegroup": 2
},
{
"id": "jvasp-9811",
"created_at": "2022-09-04T14:38:34.010393Z",
"updated_at": "2022-09-04T14:38:34.010413Z",
"structure_string": "Zn2 Sn4 O10\n1.0\n3.291342 -0.359069 0.064452\n-1.015849 5.496007 -0.252021\n-0.406166 -1.348991 12.792872\nZn Sn O\n2 4 10\ndirect\n0.499353 0.014642 0.259866 Zn\n0.501705 0.985913 0.740057 Zn\n0.762697 0.524505 0.117475 Sn\n0.238388 0.476074 0.882440 Sn\n0.207935 0.412213 0.597989 Sn\n0.793114 0.588317 0.401921 Sn\n0.314907 0.626540 0.748455 O\n0.686144 0.374009 0.251455 O\n0.183305 0.361760 0.048160 O\n0.817781 0.638829 0.951753 O\n0.174743 0.345113 0.433558 O\n0.826282 0.655409 0.566349 O\n0.399484 0.807201 0.372675 O\n0.601578 0.193331 0.627241 O\n0.065176 0.118138 0.820742 O\n0.935891 0.882431 0.179177 O\n",
"nsites": 16,
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"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 5.630039727032236,
"density_atomic": 0.07085180574422198,
"volume": 225.82346112335765,
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"formula_full": "Zn2 Sn4 O10",
"formula_reduced": "ZnSn2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 1.4516651625,
"spacegroup": 2
},
{
"id": "jvasp-98110",
"created_at": "2022-09-04T14:36:05.716995Z",
"updated_at": "2022-09-04T14:36:05.717014Z",
"structure_string": "H20 Pt2 C2 N16 O4\n1.0\n4.926469 0.048081 0.638718\n0.729507 5.523446 0.296560\n-0.078133 0.005472 14.613340\nH Pt C N O\n20 2 2 16 4\ndirect\n0.081981 0.486852 0.081093 H\n0.875379 0.910651 0.650739 H\n0.372639 0.262695 0.351196 H\n0.267897 0.379367 0.919535 H\n0.800501 0.346369 0.639226 H\n0.820840 0.422582 0.228118 H\n0.934151 0.407883 0.762210 H\n0.199501 0.653631 0.360774 H\n0.179162 0.577418 0.771882 H\n0.323858 0.048382 0.435308 H\n0.011703 0.038902 0.219336 H\n0.065851 0.592117 0.237790 H\n0.918020 0.513148 0.918907 H\n0.124623 0.089349 0.349261 H\n0.994735 0.804364 0.091303 H\n0.005266 0.195636 0.908697 H\n0.627362 0.737305 0.648804 H\n0.676143 0.951618 0.564692 H\n0.732105 0.620633 0.080465 H\n-0.011702 0.961098 0.780664 H\n0.401804 0.156395 0.713230 Pt\n0.598197 0.843605 0.286771 Pt\n0.922657 0.629899 0.109438 C\n0.077344 0.370101 0.890562 C\n0.769069 0.522706 0.432560 N\n0.210419 0.270989 0.596856 N\n0.611104 0.037172 0.825273 N\n0.234681 0.670736 0.534791 N\n0.879585 0.593490 0.211289 N\n0.415606 0.786400 0.944102 N\n0.321817 0.089069 0.366065 N\n0.388897 0.962828 0.174727 N\n0.584395 0.213600 0.055898 N\n0.120416 0.406510 0.788712 N\n0.504080 0.906612 0.884147 N\n0.678185 0.910931 0.633935 N\n0.495922 0.093389 0.115853 N\n0.230932 0.477294 0.567440 N\n0.789582 0.729011 0.403144 N\n0.765321 0.329264 0.465209 N\n0.151038 0.896404 0.738593 O\n0.657041 0.414011 0.687279 O\n0.848963 0.103596 0.261407 O\n0.342961 0.585989 0.312721 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
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"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt",
"density": 3.018765261337281,
"density_atomic": 0.11071929808360727,
"volume": 397.4013632815334,
"volume_molar": 5.439106699766568,
"formula_full": "H20 Pt2 C2 N16 O4",
"formula_reduced": "H10PtC(N4O)2",
"formula_anonymous": "ABC2D8E10",
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"spacegroup": 2
},
{
"id": "jvasp-98112",
"created_at": "2022-09-04T14:36:07.262577Z",
"updated_at": "2022-09-04T14:36:07.262604Z",
"structure_string": "Rb6 Mn6 O12\n1.0\n6.531338 0.003870 0.141762\n1.443017 7.397739 1.676955\n-0.016142 0.000585 8.516512\nRb Mn O\n6 6 12\ndirect\n0.159001 0.112704 0.118466 Rb\n0.841000 0.887297 0.881533 Rb\n0.822210 0.874226 0.468786 Rb\n0.017337 0.456987 0.764751 Rb\n0.177791 0.125775 0.531212 Rb\n0.982663 0.543014 0.235248 Rb\n0.582927 0.318933 0.785034 Mn\n0.597734 0.320582 0.117705 Mn\n0.402267 0.679419 0.882294 Mn\n0.400072 0.675053 0.549980 Mn\n0.417074 0.681068 0.214965 Mn\n0.599928 0.324948 0.450019 Mn\n0.388803 0.384382 0.605152 O\n0.227334 0.779133 0.362619 O\n0.791111 0.236968 0.298524 O\n0.226120 0.770882 0.037103 O\n0.611198 0.615619 0.394847 O\n0.387979 0.381837 0.944994 O\n0.603286 0.629162 0.721980 O\n0.772667 0.220868 0.637380 O\n0.773881 0.229119 0.962895 O\n0.396715 0.370839 0.278019 O\n0.208890 0.763033 0.701475 O\n0.612022 0.618164 0.055005 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Mn-O-Rb",
"density": 4.174701819198807,
"density_atomic": 0.05832938432704376,
"volume": 411.45642589737867,
"volume_molar": 10.324368805668849,
"formula_full": "Rb6 Mn6 O12",
"formula_reduced": "RbMnO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.5793285603448275,
"spacegroup": 2
},
{
"id": "jvasp-98114",
"created_at": "2022-09-04T14:36:08.780433Z",
"updated_at": "2022-09-04T14:36:08.780455Z",
"structure_string": "Sr4 Co2 Se4 Cl4 O12\n1.0\n5.377288 0.000000 -0.250177\n0.000000 6.439534 0.000000\n-0.054835 0.000000 12.280490\nSr Co Se Cl O\n4 2 4 4 12\ndirect\n0.012385 0.302838 0.234444 Sr\n0.987614 0.697162 0.765556 Sr\n0.487614 0.802838 0.265556 Sr\n0.512385 0.197162 0.734444 Sr\n-0.000000 0.000000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n0.992746 0.763863 0.072093 Se\n0.492745 0.736136 0.572093 Se\n0.507254 0.263863 0.427906 Se\n0.007254 0.236137 0.927907 Se\n0.049087 0.330918 0.605052 Cl\n0.549087 0.169082 0.105052 Cl\n0.450912 0.830918 0.894948 Cl\n0.950913 0.669081 0.394948 Cl\n0.222150 0.573718 0.103533 O\n0.257034 0.377833 0.878785 O\n0.437776 0.429961 0.322612 O\n0.742965 0.622166 0.121215 O\n0.242964 0.877833 0.621215 O\n0.722150 0.926281 0.603533 O\n0.777849 0.426281 0.896466 O\n0.562224 0.570039 0.677388 O\n0.277850 0.073718 0.396467 O\n0.937775 0.070039 0.822612 O\n0.757035 0.122166 0.378785 O\n0.062224 0.929960 0.177388 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Co",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O-Se-Sr",
"density": 4.366608702876507,
"density_atomic": 0.0611547429817332,
"volume": 425.15099781820925,
"volume_molar": 9.84738135813734,
"formula_full": "Sr4 Co2 Se4 Cl4 O12",
"formula_reduced": "Sr2CoSe2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy_above_hull": 1.7177322606410257,
"spacegroup": 14
},
{
"id": "jvasp-98116",
"created_at": "2022-09-04T14:36:15.338075Z",
"updated_at": "2022-09-04T14:36:15.338094Z",
"structure_string": "Mn40 Si16\n1.0\n8.474242 -0.000000 0.000000\n-0.000000 8.686537 -0.000000\n-0.000000 0.000000 8.686537\nMn Si\n40 16\ndirect\n0.000000 0.866691 0.866691 Mn\n0.848744 0.220925 0.175200 Mn\n0.534847 0.868149 0.042612 Mn\n0.284847 0.542612 0.631851 Mn\n0.329234 0.422076 0.184200 Mn\n0.929449 0.005862 0.399218 Mn\n0.250000 0.633309 0.366691 Mn\n0.679449 0.899218 0.494138 Mn\n0.820551 0.505862 0.100782 Mn\n0.570551 0.600782 0.994138 Mn\n0.420766 0.922076 0.315800 Mn\n0.401256 0.279075 0.675200 Mn\n0.098744 0.324801 0.720926 Mn\n0.429449 0.994138 0.600782 Mn\n0.465153 0.042612 0.868149 Mn\n0.750000 0.366691 0.633309 Mn\n0.348744 0.779075 0.824801 Mn\n0.965153 0.957389 0.131851 Mn\n0.670766 0.184200 0.422076 Mn\n0.651256 0.824801 0.779075 Mn\n0.750000 0.045276 0.954724 Mn\n0.598744 0.675200 0.279075 Mn\n0.000000 0.545276 0.545276 Mn\n0.179449 0.100782 0.505862 Mn\n0.784847 0.457388 0.368149 Mn\n0.250000 0.954724 0.045276 Mn\n0.170766 0.815800 0.577925 Mn\n0.034847 0.131851 0.957389 Mn\n0.151256 0.175200 0.220925 Mn\n0.079234 0.684200 0.077924 Mn\n0.715153 0.631851 0.542612 Mn\n0.901256 0.720926 0.324801 Mn\n0.579234 0.315800 0.922076 Mn\n0.215153 0.368149 0.457388 Mn\n0.070551 0.399218 0.005862 Mn\n0.320551 0.494138 0.899218 Mn\n0.829234 0.577925 0.815800 Mn\n0.920766 0.077924 0.684200 Mn\n0.500000 0.133309 0.133309 Mn\n0.500000 0.454724 0.454724 Mn\n0.298366 0.236105 0.965686 Si\n0.401768 0.195946 0.379892 Si\n0.451634 0.736105 0.534315 Si\n0.701634 0.965686 0.236105 Si\n0.798366 0.763895 0.034315 Si\n0.548366 0.534315 0.736105 Si\n0.098232 0.620108 0.804055 Si\n0.848232 0.304055 0.879893 Si\n0.201634 0.034315 0.763895 Si\n0.048366 0.465685 0.263895 Si\n0.151768 0.879893 0.304055 Si\n0.901768 0.804055 0.620108 Si\n0.348232 0.695946 0.120108 Si\n0.598232 0.379892 0.195946 Si\n0.651768 0.120108 0.695946 Si\n0.951634 0.263895 0.465685 Si\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Mn",
"Si"
],
"chemical_system": "Mn-Si",
"density": 6.8737027614284,
"density_atomic": 0.08757775683814048,
"volume": 639.4317692276376,
"volume_molar": 6.876335929829769,
"formula_full": "Mn40 Si16",
"formula_reduced": "Mn5Si2",
"formula_anonymous": "A2B5",
"energy_above_hull": 4.447666200985221,
"spacegroup": 92
},
{
"id": "jvasp-98117",
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