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{
"id": "jvasp-54553",
"created_at": "2022-09-04T14:38:33.601582Z",
"updated_at": "2022-09-04T14:38:33.601600Z",
"structure_string": "Li2 Nb2 W2 O12\n1.0\n4.734553 -0.000000 -0.000000\n0.000000 4.734553 -0.000000\n-0.000000 0.000000 9.334051\nLi Nb W O\n2 2 2 12\ndirect\n0.500000 0.000000 0.421480 Li\n0.000000 0.500000 0.578519 Li\n0.500000 0.000000 0.091010 Nb\n0.000000 0.500000 0.908989 Nb\n0.000000 0.500000 0.272662 W\n0.500000 0.000000 0.727338 W\n0.304878 0.804877 0.918216 O\n0.804877 0.695122 0.081784 O\n0.195122 0.304878 0.081784 O\n0.714482 0.214483 0.230555 O\n0.285517 0.785517 0.230555 O\n0.701286 0.201287 0.604404 O\n0.298713 0.798713 0.604404 O\n0.695122 0.195122 0.918216 O\n0.798713 0.701286 0.395596 O\n0.214483 0.285517 0.769445 O\n0.785517 0.714482 0.769445 O\n0.201287 0.298713 0.395596 O\n",
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{
"id": "jvasp-111486",
"created_at": "2022-09-04T14:38:40.364423Z",
"updated_at": "2022-09-04T14:38:40.364450Z",
"structure_string": "Ta2 Ti2 Ga2 O12\n1.0\n4.663913 -0.000000 0.000000\n-0.000000 4.663913 0.000000\n0.000000 0.000000 9.073186\nTa Ti Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.833402 Ta\n0.000000 0.000000 0.333401 Ta\n0.500000 0.500000 0.499440 Ti\n0.000000 0.000000 0.999440 Ti\n0.500000 0.500000 0.167467 Ga\n0.000000 0.000000 0.667467 Ga\n0.699589 0.699589 0.998863 O\n0.304614 0.304614 0.665629 O\n0.304436 0.304436 0.335355 O\n0.300410 0.300410 0.998863 O\n0.804435 0.195564 0.835355 O\n0.195564 0.804435 0.835355 O\n0.804613 0.195386 0.165629 O\n0.695564 0.695564 0.335355 O\n0.199589 0.800410 0.498863 O\n0.195386 0.804613 0.165629 O\n0.800410 0.199589 0.498863 O\n0.695386 0.695386 0.665629 O\n",
"nsites": 18,
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],
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"formula_full": "Ta2 Ti2 Ga2 O12",
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{
"id": "jvasp-24426",
"created_at": "2022-09-04T14:38:31.850565Z",
"updated_at": "2022-09-04T14:38:31.850601Z",
"structure_string": "K2 Ho2 Be2 F12\n1.0\n0.000000 6.316964 -0.013548\n5.846745 0.000000 0.000000\n0.000000 -2.710090 -6.391269\nK Ho Be F\n2 2 2 12\ndirect\n0.569513 0.250000 0.207144 K\n0.430487 0.750001 0.792856 K\n0.885101 0.250000 0.821310 Ho\n0.114899 0.750001 0.178691 Ho\n0.264421 0.250000 0.534379 Be\n0.735579 0.750001 0.465622 Be\n0.273093 0.035694 0.401776 F\n0.726906 0.964307 0.598225 F\n0.957615 0.750001 0.422266 F\n0.820631 0.998129 0.040933 F\n0.179368 0.001872 0.959068 F\n0.273093 0.464307 0.401776 F\n0.820631 0.501872 0.040933 F\n0.042385 0.250000 0.577734 F\n0.726906 0.535694 0.598225 F\n0.484246 0.250000 0.744623 F\n0.179368 0.498128 0.959068 F\n0.515754 0.750001 0.255378 F\n",
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"density_atomic": 0.0761847554600728,
"volume": 236.2677400655766,
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"formula_full": "K2 Ho2 Be2 F12",
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{
"id": "jvasp-30145",
"created_at": "2022-09-04T14:36:46.689576Z",
"updated_at": "2022-09-04T14:36:46.689607Z",
"structure_string": "Co2 P2 H12 O12 F2\n1.0\n4.662550 0.043509 -0.778757\n-0.247927 5.579127 -0.590455\n0.108080 -0.073585 10.239612\nCo P H O F\n2 2 12 12 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.063387 0.827613 0.692414 P\n0.936612 0.172387 0.307586 P\n0.127669 0.253316 0.612911 H\n0.351388 0.459065 0.595414 H\n0.648612 0.540935 0.404586 H\n0.530997 0.220596 0.896835 H\n0.469002 0.779403 0.103165 H\n0.872330 0.746684 0.387089 H\n0.255380 0.814060 0.211617 H\n0.259523 0.439632 0.076329 H\n0.740476 0.560367 0.923671 H\n0.491153 0.232773 0.104353 H\n0.508846 0.767227 0.895646 H\n0.744619 0.185940 0.788383 H\n0.331263 0.285840 0.607147 O\n0.668737 0.714159 0.392853 O\n0.732292 0.242157 0.883736 O\n0.267707 0.757843 0.116264 O\n0.308081 0.271781 0.047169 O\n0.691918 0.728219 0.952831 O\n0.724332 0.235889 0.402236 O\n0.854659 0.021841 0.652262 O\n0.275668 0.764111 0.597764 O\n0.798067 0.123114 0.161295 O\n0.201932 0.876886 0.838705 O\n0.145341 0.978159 0.347738 O\n0.871210 0.587390 0.684130 F\n0.128790 0.412610 0.315870 F\n",
"nsites": 30,
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],
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"density_atomic": 0.11247620688208138,
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"formula_full": "Co2 P2 H12 O12 F2",
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{
"id": "jvasp-51385",
"created_at": "2022-09-04T14:37:04.746984Z",
"updated_at": "2022-09-04T14:37:04.746996Z",
"structure_string": "Na1 Te1 H6 O6 F1\n1.0\n3.002931 1.733743 4.500733\n-3.002931 1.733743 4.500733\n0.000000 -3.467486 4.500733\nNa Te H O F\n1 1 6 6 1\ndirect\n0.374151 0.374151 0.374153 Na\n0.003778 0.003778 0.003778 Te\n0.952225 0.015497 0.462649 H\n0.015497 0.462647 0.952227 H\n0.462648 0.952226 0.015498 H\n0.322776 0.802181 0.610767 H\n0.802181 0.610765 0.322778 H\n0.610765 0.322776 0.802183 H\n0.820303 0.060101 0.364392 O\n0.060101 0.364391 0.820305 O\n0.364391 0.820304 0.060102 O\n0.157404 0.977304 0.629115 O\n0.977304 0.629114 0.157405 O\n0.629114 0.157404 0.977306 O\n0.554448 0.554448 0.554450 F\n",
"nsites": 15,
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"elements": [
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"density_atomic": 0.1066907295903992,
"volume": 140.59328357381304,
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"formula_full": "Na1 Te1 H6 O6 F1",
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{
"id": "jvasp-88375",
"created_at": "2022-09-04T14:36:08.585848Z",
"updated_at": "2022-09-04T14:36:08.585874Z",
"structure_string": "Ba4 Ca4 Ga4 F28\n1.0\n5.429077 0.000000 -0.219581\n0.000000 5.448870 0.000000\n0.008153 0.000000 19.219531\nBa Ca Ga F\n4 4 4 28\ndirect\n0.247674 0.237779 0.568299 Ba\n0.252325 0.237779 0.931701 Ba\n0.752326 0.762221 0.431701 Ba\n0.747675 0.762221 0.068299 Ba\n0.250000 0.676025 0.750000 Ca\n0.750000 0.323975 0.250000 Ca\n0.250000 0.793467 0.250000 Ca\n0.750000 0.206533 0.750000 Ca\n0.701274 0.773472 0.880749 Ga\n0.798726 0.773472 0.619251 Ga\n0.201274 0.226528 0.380749 Ga\n0.298726 0.226528 0.119251 Ga\n0.076822 0.496222 0.325180 F\n0.575104 0.629728 0.308923 F\n0.075103 0.370272 0.808923 F\n0.424896 0.370272 0.691077 F\n0.576822 0.503778 0.825180 F\n0.923178 0.503778 0.674820 F\n0.423178 0.496222 0.174820 F\n0.924897 0.629728 0.191077 F\n0.775536 0.060634 0.936204 F\n0.942517 0.870140 0.816015 F\n0.724464 0.060634 0.563796 F\n0.224464 0.939366 0.063796 F\n0.275536 0.939366 0.436204 F\n0.526664 0.024465 0.177749 F\n0.973337 0.024465 0.322252 F\n0.473336 0.975535 0.822251 F\n0.026663 0.975535 0.677748 F\n0.442517 0.129860 0.316015 F\n0.564660 0.282452 0.057493 F\n0.435340 0.717548 0.942507 F\n0.064659 0.717548 0.557493 F\n0.589154 0.591405 0.560259 F\n0.910846 0.591405 0.939741 F\n0.410846 0.408595 0.439741 F\n0.089154 0.408595 0.060259 F\n0.557483 0.870140 0.683985 F\n0.935341 0.282452 0.442507 F\n0.057483 0.129860 0.183985 F\n",
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"density": 4.440618810092762,
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"formula_full": "Ba4 Ca4 Ga4 F28",
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"spacegroup": 13
},
{
"id": "jvasp-32846",
"created_at": "2022-09-04T14:38:01.428194Z",
"updated_at": "2022-09-04T14:38:01.428224Z",
"structure_string": "Mo2 Se2 Cl14 O2\n1.0\n7.087950 0.012739 -2.832361\n-2.741740 7.465648 -0.280916\n-0.109805 0.056185 9.498106\nMo Se Cl O\n2 2 14 2\ndirect\n0.167141 0.347671 0.382653 Mo\n0.832860 0.652329 0.617348 Mo\n0.503331 0.764210 0.212419 Se\n0.496669 0.235790 0.787581 Se\n0.170501 0.629936 0.299549 Cl\n0.599617 0.477684 0.366403 Cl\n0.897274 0.770240 0.864482 Cl\n0.711621 0.890001 0.528529 Cl\n0.315963 0.607232 0.976791 Cl\n0.205225 0.153715 0.807840 Cl\n0.433461 0.012490 0.173352 Cl\n0.288380 0.109998 0.471471 Cl\n0.566539 -0.012490 0.826649 Cl\n0.684037 0.392768 0.023209 Cl\n0.400383 0.522316 0.633597 Cl\n0.102727 0.229760 0.135519 Cl\n0.794776 0.846285 0.192160 Cl\n0.829500 0.370063 0.700451 Cl\n0.946272 0.280986 0.394955 O\n0.053729 0.719014 0.605045 O\n",
"nsites": 20,
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{
"id": "jvasp-111933",
"created_at": "2022-09-04T14:38:42.785130Z",
"updated_at": "2022-09-04T14:38:42.785157Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n6.139445 0.000000 0.000000\n0.000000 5.012321 0.413574\n0.000000 0.252639 7.829315\nMn C S O\n2 2 2 14\ndirect\n0.250000 0.207394 0.693269 Mn\n0.750001 0.792606 0.306730 Mn\n0.250000 0.287933 0.980672 C\n0.750001 0.712067 0.019327 C\n0.750001 0.261194 0.583166 S\n0.250000 0.738806 0.416833 S\n0.750001 0.529133 0.159990 O\n0.061546 0.809557 0.303410 O\n0.438454 0.809557 0.303410 O\n0.750001 0.113108 0.432575 O\n0.250000 0.448105 0.476592 O\n0.750001 0.551895 0.523407 O\n0.938455 0.190443 0.696588 O\n0.561547 0.190443 0.696588 O\n0.750001 0.952584 0.079859 O\n0.250000 0.470867 0.840009 O\n0.250000 0.047416 0.920140 O\n0.750001 0.666705 0.871173 O\n0.250000 0.886892 0.567424 O\n0.250000 0.333295 0.128825 O\n",
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{
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"created_at": "2022-09-04T14:38:29.279037Z",
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"structure_string": "K4 Hf4 Pd4 F28\n1.0\n6.267455 0.000000 0.000000\n-0.000000 8.917744 0.000000\n0.000000 0.000000 10.636579\nK Hf Pd F\n4 4 4 28\ndirect\n0.266078 0.000000 0.250000 K\n0.233922 0.500000 0.250000 K\n0.733923 0.000000 0.750000 K\n0.766078 0.500000 0.750000 K\n0.750001 0.750000 0.404927 Hf\n0.750001 0.250000 0.095073 Hf\n0.250000 0.250000 0.595073 Hf\n0.250000 0.750000 0.904927 Hf\n0.750001 0.750000 0.089087 Pd\n0.750001 0.250000 0.410913 Pd\n0.250000 0.750000 0.589087 Pd\n0.250000 0.250000 0.910913 Pd\n0.418849 0.677335 0.736898 F\n0.581152 0.677335 0.236898 F\n0.081151 0.177336 0.763102 F\n0.081151 0.822664 0.736898 F\n0.418849 0.322664 0.763102 F\n0.390620 0.053586 0.612680 F\n0.609381 0.946413 0.387320 F\n0.890621 0.553586 0.387320 F\n0.890621 0.446413 0.112680 F\n0.390620 0.946413 0.887320 F\n0.581152 0.322664 0.263102 F\n0.609381 0.053586 0.112680 F\n0.918849 0.177336 0.263102 F\n0.439651 0.664695 0.451502 F\n0.750001 0.750000 0.589983 F\n0.750001 0.250000 0.910018 F\n0.250000 0.250000 0.410018 F\n0.250000 0.750000 0.089982 F\n0.109380 0.446413 0.612680 F\n0.439651 0.335305 0.048498 F\n0.060349 0.164695 0.048498 F\n0.060349 0.835304 0.451502 F\n0.560350 0.335305 0.548498 F\n0.560350 0.664695 0.951502 F\n0.939651 0.835304 0.951502 F\n0.939651 0.164695 0.548498 F\n0.918849 0.822664 0.236898 F\n0.109380 0.553586 0.887320 F\n",
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{
"id": "jvasp-25918",
"created_at": "2022-09-04T14:38:16.921535Z",
"updated_at": "2022-09-04T14:38:16.921556Z",
"structure_string": "K4 Zr4 Sn4 F28\n1.0\n5.958326 0.000000 -0.000000\n0.000000 8.432195 0.000000\n-0.000000 0.000000 12.508035\nK Zr Sn F\n4 4 4 28\ndirect\n0.786667 0.750000 0.750000 K\n0.786667 0.250000 0.750000 K\n0.213334 0.250000 0.250000 K\n0.213334 0.750000 0.250000 K\n0.749747 0.000000 0.085998 Zr\n0.250253 0.000000 0.914002 Zr\n0.250253 0.500000 0.585999 Zr\n0.749747 0.500000 0.414002 Zr\n0.757294 0.500000 0.092101 Sn\n0.242707 0.500000 0.907899 Sn\n0.757294 0.000000 0.407899 Sn\n0.242707 0.000000 0.592101 Sn\n0.874890 0.000000 0.584195 F\n0.497720 0.500000 0.304096 F\n0.844934 0.733845 0.390225 F\n0.874890 0.500000 0.915805 F\n0.906982 0.000000 0.240565 F\n0.500000 0.644427 0.500000 F\n0.093018 0.500000 0.740565 F\n0.502281 0.500000 0.695905 F\n0.128247 0.500000 0.427959 F\n0.500000 0.855572 0.000000 F\n0.497720 0.000000 0.195904 F\n0.125111 0.500000 0.084195 F\n0.871753 0.500000 0.572042 F\n0.500000 0.355572 0.500000 F\n0.500000 0.144427 0.000000 F\n0.155067 0.766154 0.890225 F\n0.844934 0.766154 0.109775 F\n0.155067 0.733845 0.609775 F\n0.155067 0.233845 0.890225 F\n0.093018 0.000000 0.759436 F\n0.906982 0.500000 0.259435 F\n0.125111 0.000000 0.415805 F\n0.128247 0.000000 0.072041 F\n0.844934 0.233845 0.109775 F\n0.844934 0.266155 0.390225 F\n0.502281 0.000000 0.804096 F\n0.871753 0.000000 0.927959 F\n0.155067 0.266155 0.609775 F\n",
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{
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"created_at": "2022-09-04T14:38:33.469768Z",
"updated_at": "2022-09-04T14:38:33.469790Z",
"structure_string": "Zr2 Mn2 Tl2 F14\n1.0\n0.000000 6.452957 -0.019694\n8.322917 0.000000 0.000000\n0.000000 -2.982258 -5.722211\nZr Mn Tl F\n2 2 2 14\ndirect\n0.309964 0.750000 0.190219 Zr\n0.690035 0.250000 0.809781 Zr\n0.691282 0.750000 0.808876 Mn\n0.308718 0.250000 0.191123 Mn\n-0.000000 0.500000 0.500000 Tl\n-0.000000 0.000000 0.500000 Tl\n0.335753 0.750000 0.531374 F\n0.503342 0.250000 0.996300 F\n0.699047 0.004914 0.800890 F\n0.338302 0.250000 0.556133 F\n0.496658 0.750000 0.003699 F\n0.300953 0.995086 0.199109 F\n0.664246 0.250000 0.468625 F\n0.968778 0.750000 0.164336 F\n0.661698 0.750000 0.443866 F\n0.031222 0.250000 0.835663 F\n0.699047 0.495086 0.800890 F\n0.056431 0.750000 0.838471 F\n0.300953 0.504915 0.199109 F\n0.943569 0.250000 0.161529 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"Tl",
"F"
],
"chemical_system": "F-Mn-Tl-Zr",
"density": 5.216963822441584,
"density_atomic": 0.06497429263036607,
"volume": 307.81404753074446,
"volume_molar": 9.268497610677368,
"formula_full": "Zr2 Mn2 Tl2 F14",
"formula_reduced": "ZrMnTlF7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 0.513240631887931,
"spacegroup": 63
},
{
"id": "jvasp-30323",
"created_at": "2022-09-04T14:38:05.229471Z",
"updated_at": "2022-09-04T14:38:05.229497Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n7.825721 0.000000 0.348922\n0.000000 6.140456 0.000000\n0.352792 0.000000 5.020548\nMn C S O\n2 2 2 14\ndirect\n0.306785 0.750000 0.792575 Mn\n0.693215 0.250000 0.207425 Mn\n0.019344 0.750000 0.712248 C\n0.980656 0.250000 0.287751 C\n0.416911 0.250000 0.738893 S\n0.583088 0.750000 0.261106 S\n0.840006 0.250000 0.470625 O\n0.696514 0.938452 0.190467 O\n0.696514 0.561549 0.190467 O\n0.567443 0.250000 0.886995 O\n0.523299 0.750000 0.551611 O\n0.476700 0.250000 0.448388 O\n0.303486 0.061548 0.809533 O\n0.303486 0.438452 0.809533 O\n0.920091 0.250000 0.047454 O\n0.159994 0.750000 0.529374 O\n0.079909 0.750000 0.952546 O\n0.128818 0.250000 0.333021 O\n0.432557 0.750000 0.113005 O\n0.871181 0.750000 0.666979 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Mn-O-S",
"density": 2.9138547687314835,
"density_atomic": 0.08316042564596939,
"volume": 240.4990095306151,
"volume_molar": 7.241594440169728,
"formula_full": "Mn2 C2 S2 O14",
"formula_reduced": "MnCSO7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 3.3464491741379305,
"spacegroup": 11
}
]
}