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{
"id": "jvasp-97880",
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"structure_string": "Ca12 Te12 O36\n1.0\n5.725459 0.000000 0.000000\n0.000000 8.293594 -0.070276\n0.000000 0.156966 21.106276\nCa Te O\n12 12 36\ndirect\n0.227938 0.960772 0.941658 Ca\n0.166902 0.073031 0.777330 Ca\n0.647913 0.811071 0.817546 Ca\n0.147913 0.688929 0.682454 Ca\n0.666902 0.426969 0.722670 Ca\n0.833098 0.926969 0.222670 Ca\n0.727938 0.539228 0.558342 Ca\n0.333098 0.573031 0.277330 Ca\n0.272062 0.460772 0.441658 Ca\n0.852087 0.311071 0.317546 Ca\n0.772062 0.039228 0.058342 Ca\n0.352087 0.188929 0.182454 Ca\n0.758547 0.164765 0.490481 Te\n0.258547 0.335235 0.009519 Te\n0.730133 0.205716 0.877567 Te\n0.150722 0.569733 0.837181 Te\n0.230133 0.294284 0.622433 Te\n0.349278 0.069733 0.337181 Te\n0.849278 0.430267 0.162819 Te\n0.650722 0.930267 0.662819 Te\n0.241453 0.835235 0.509519 Te\n0.769868 0.705716 0.377566 Te\n0.741454 0.664765 0.990481 Te\n0.269867 0.794284 0.122433 Te\n0.356857 0.226633 0.701811 O\n0.507681 0.304576 0.510373 O\n0.856857 0.273367 0.798189 O\n0.577956 0.126116 0.275299 O\n0.596535 0.510603 0.374216 O\n0.903465 0.010604 0.874216 O\n0.096535 0.989396 0.125784 O\n0.946804 0.402484 0.645052 O\n0.053197 0.597516 0.354948 O\n0.234291 0.362427 0.097755 O\n0.422044 0.873884 0.724701 O\n0.992319 0.804575 0.010373 O\n0.242099 0.278226 0.360060 O\n0.980169 0.330803 0.499350 O\n0.922044 0.626116 0.775299 O\n0.112236 0.053356 0.275051 O\n0.403465 0.489397 0.625784 O\n0.765710 0.637573 0.902245 O\n0.734291 0.137573 0.402245 O\n0.492319 0.695424 0.489627 O\n0.446803 0.097517 0.854948 O\n0.143143 0.726633 0.201811 O\n0.887765 0.946644 0.724949 O\n0.612236 0.446644 0.224949 O\n0.553197 0.902483 0.145052 O\n0.757901 0.721774 0.639940 O\n0.480169 0.169197 0.000650 O\n0.519831 0.830803 0.999350 O\n0.019831 0.669197 0.500650 O\n0.077956 0.373884 0.224701 O\n0.257901 0.778226 0.860060 O\n0.742100 0.221774 0.139940 O\n0.387765 0.553356 0.775051 O\n0.643143 0.773367 0.298189 O\n0.265710 0.862427 0.597755 O\n0.007681 0.195425 0.989627 O\n",
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{
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"updated_at": "2022-09-04T14:35:45.109319Z",
"structure_string": "Y16 Al4 Si4 N4 O32\n1.0\n7.186791 0.000000 -2.505644\n0.000000 10.433638 0.000000\n-0.050460 0.000000 10.894393\nY Al Si N O\n16 4 4 4 32\ndirect\n0.824714 0.381094 0.929269 Y\n0.019103 0.400433 0.280473 Y\n0.980897 0.900433 0.219528 Y\n0.980897 0.599567 0.719528 Y\n0.019103 0.099567 0.780472 Y\n0.531509 0.409256 0.309256 Y\n0.468491 0.590745 0.690744 Y\n0.531509 0.090745 0.809256 Y\n0.468491 0.909256 0.190744 Y\n0.655085 0.627426 0.080517 Y\n0.655085 0.872574 0.580517 Y\n0.344915 0.372574 0.919483 Y\n0.824714 0.118906 0.429269 Y\n0.175285 0.618906 0.070731 Y\n0.175285 0.881094 0.570731 Y\n0.344915 0.127426 0.419483 Y\n0.737890 0.313762 0.631416 Al\n0.262110 0.813762 0.868584 Al\n0.262110 0.686238 0.368584 Al\n0.737890 0.186238 0.131416 Al\n0.156431 0.182621 0.113517 Si\n0.843569 0.682621 0.386483 Si\n0.843569 0.817379 0.886483 Si\n0.156431 0.317379 0.613517 Si\n0.952715 0.255126 0.612475 N\n0.047285 0.755126 0.887525 N\n0.047285 0.744874 0.387525 N\n0.952715 0.244874 0.112475 N\n0.421104 0.767964 0.019917 O\n0.421104 0.732036 0.519917 O\n0.578896 0.232036 0.980083 O\n0.180413 0.295745 0.470062 O\n0.819587 0.795745 0.029938 O\n0.819587 0.704255 0.529938 O\n0.566534 0.506007 0.893239 O\n0.433466 0.006007 0.606761 O\n0.578896 0.267964 0.480083 O\n0.566534 0.993994 0.393239 O\n0.433466 0.493993 0.106761 O\n0.924387 0.975797 0.601473 O\n0.075613 0.475797 0.898527 O\n0.180413 0.204255 0.970062 O\n0.315307 0.258664 0.234611 O\n0.282370 0.973495 0.821740 O\n0.684693 0.741337 0.765389 O\n0.315307 0.241336 0.734611 O\n0.747203 0.277067 0.272778 O\n0.252797 0.777067 0.227222 O\n0.252797 0.722933 0.727222 O\n0.747203 0.222933 0.772778 O\n0.194245 0.029911 0.160724 O\n0.805754 0.529911 0.339276 O\n0.805754 0.970089 0.839276 O\n0.194245 0.470089 0.660724 O\n0.717629 0.026505 0.178260 O\n0.282370 0.526505 0.321740 O\n0.075613 0.024203 0.398527 O\n0.717629 0.473495 0.678260 O\n0.684693 0.758664 0.265389 O\n0.924387 0.524203 0.101473 O\n",
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{
"id": "jvasp-97427",
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"updated_at": "2022-09-04T14:35:40.820332Z",
"structure_string": "K20 Li4 Ge8 O28\n1.0\n6.243568 0.018221 0.000000\n-2.705697 9.967396 0.000000\n0.000000 0.000000 15.875680\nK Li Ge O\n20 4 8 28\ndirect\n0.829648 0.582122 0.433126 K\n0.170662 0.388567 0.155473 K\n0.495714 0.264159 0.870436 K\n0.788818 0.090304 0.165600 K\n0.995714 0.764159 0.629564 K\n0.829338 0.611434 0.844527 K\n0.504286 0.735842 0.129564 K\n0.329338 0.111434 0.655473 K\n0.820845 0.078700 0.556827 K\n0.670662 0.888567 0.344527 K\n0.004286 0.235841 0.370436 K\n0.320844 0.578701 0.943173 K\n0.288818 0.590304 0.334400 K\n0.711182 0.409696 0.665600 K\n0.329648 0.082122 0.066874 K\n0.179155 0.921300 0.443173 K\n0.211181 0.909696 0.834400 K\n0.679156 0.421300 0.056827 K\n0.670352 0.917878 0.933126 K\n0.170352 0.417878 0.566874 K\n0.399964 0.104867 0.279609 Li\n0.100036 0.395133 0.779609 Li\n0.899964 0.604867 0.220391 Li\n0.600036 0.895133 0.720391 Li\n0.616318 0.388724 0.265658 Ge\n0.383682 0.611276 0.734342 Ge\n0.508720 0.244610 0.446793 Ge\n0.116318 0.888724 0.234342 Ge\n0.883682 0.111276 0.765658 Ge\n0.491280 0.755390 0.553207 Ge\n0.008719 0.744610 0.053207 Ge\n0.991281 0.255390 0.946793 Ge\n0.438338 0.889646 0.612689 O\n0.561662 0.110355 0.387311 O\n0.593345 0.070474 0.783183 O\n0.739432 0.325830 0.509126 O\n0.239432 0.825831 0.990874 O\n0.464703 0.370984 0.367691 O\n0.435332 0.466210 0.782053 O\n0.760568 0.174170 0.009126 O\n0.490104 0.752195 0.798534 O\n0.035297 0.129016 0.867691 O\n0.964703 0.870984 0.132309 O\n0.245493 0.307232 0.002288 O\n0.938338 0.389645 0.887311 O\n0.406655 0.929526 0.216817 O\n0.564668 0.533790 0.217947 O\n0.745493 0.807232 0.497712 O\n0.254507 0.192768 0.502288 O\n0.509896 0.247805 0.201466 O\n0.009895 0.747805 0.298534 O\n0.906655 0.429526 0.283183 O\n0.093345 0.570474 0.716817 O\n0.935331 0.966210 0.717947 O\n0.990104 0.252195 0.701466 O\n0.061662 0.610355 0.112689 O\n0.754507 0.692768 0.997712 O\n0.064668 0.033790 0.282053 O\n0.535297 0.629016 0.632309 O\n0.260568 0.674170 0.490874 O\n",
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{
"id": "jvasp-97654",
"created_at": "2022-09-04T14:35:42.812423Z",
"updated_at": "2022-09-04T14:35:42.812442Z",
"structure_string": "Nb8 Ni16 O36\n1.0\n5.091788 0.000000 0.000000\n-0.000000 8.733878 0.000000\n0.000000 0.000000 14.425320\nNb Ni O\n8 16 36\ndirect\n0.005016 0.031701 0.355608 Nb\n0.505016 0.468299 0.355608 Nb\n0.494984 0.468299 0.855608 Nb\n0.994984 0.031701 0.855608 Nb\n0.005016 0.968299 0.144392 Nb\n0.505016 0.531701 0.144392 Nb\n0.994984 0.968299 0.644392 Nb\n0.494984 0.531701 0.644392 Nb\n0.496109 0.164377 0.501394 Ni\n-0.004188 0.338028 0.685660 Ni\n0.495812 0.161972 0.685660 Ni\n0.496109 0.835623 0.998606 Ni\n0.003892 0.664377 0.498606 Ni\n0.504188 0.161972 0.185660 Ni\n0.504188 0.838029 0.314340 Ni\n0.503892 0.835623 0.498606 Ni\n0.996109 0.335623 0.501394 Ni\n-0.004188 0.661972 0.814340 Ni\n0.003892 0.335623 0.001394 Ni\n0.495812 0.838029 0.814340 Ni\n0.996109 0.664377 0.998606 Ni\n0.004188 0.338028 0.185660 Ni\n0.503892 0.164377 0.001394 Ni\n0.004188 0.661972 0.314340 Ni\n0.710674 0.000000 0.250000 O\n0.654530 0.652023 0.251001 O\n0.654530 0.347977 0.248999 O\n0.845470 0.152023 0.748999 O\n0.659723 0.995550 0.916182 O\n0.210674 0.500000 0.250000 O\n0.340278 0.004450 0.083818 O\n0.325079 0.326076 0.428799 O\n0.840278 0.504450 0.416182 O\n0.789327 0.500000 0.750000 O\n0.825079 0.173924 0.428799 O\n0.159722 0.504450 0.916182 O\n0.345470 0.652023 0.751001 O\n0.674921 0.326076 0.928799 O\n0.174921 0.173924 0.928799 O\n0.333986 0.336350 0.095212 O\n0.340278 0.995550 0.416182 O\n0.325079 0.673924 0.071201 O\n0.345470 0.347977 0.748999 O\n0.845470 0.847977 0.751001 O\n0.666014 0.336350 0.595212 O\n0.833986 0.836350 0.404788 O\n0.166014 0.163650 0.595212 O\n0.289327 0.000000 0.750000 O\n0.154530 0.152023 0.248999 O\n0.174921 0.826076 0.571201 O\n0.659723 0.004450 0.583818 O\n0.674921 0.673924 0.571201 O\n0.825079 0.826076 0.071201 O\n0.166014 0.836350 0.904788 O\n0.333986 0.663651 0.404788 O\n0.840278 0.495550 0.083818 O\n0.154530 0.847977 0.251001 O\n0.159722 0.495550 0.583818 O\n0.833986 0.163650 0.095212 O\n0.666014 0.663651 0.904788 O\n",
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{
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{
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"structure_string": "Na5 H29 I2 O24\n1.0\n8.035751 0.235874 4.089240\n-0.225732 8.822903 1.995342\n0.609903 0.247856 8.503735\nNa H I O\n5 29 2 24\ndirect\n0.239753 0.106617 0.146922 Na\n0.760246 0.893383 0.853078 Na\n0.000000 0.000000 0.000000 Na\n0.268390 0.368215 0.373044 Na\n0.731609 0.631785 0.626956 Na\n0.052179 0.081492 0.627250 H\n0.107438 0.696409 0.418350 H\n0.892561 0.303590 0.581651 H\n0.056213 0.723390 0.262065 H\n0.943786 0.276609 0.737935 H\n0.736381 0.572371 0.971076 H\n0.930368 0.604786 0.809977 H\n0.947820 -0.081492 0.372751 H\n0.000846 0.345652 0.920621 H\n-0.000846 0.654348 0.079379 H\n0.828009 0.252942 0.080758 H\n0.171991 0.747058 0.919243 H\n0.263618 0.427628 0.028925 H\n0.155474 0.926299 0.640461 H\n0.069632 0.395213 0.190023 H\n0.495832 0.843977 0.857640 H\n0.844526 0.073701 0.359539 H\n0.500439 0.561310 0.243761 H\n0.500000 -0.000000 0.000000 H\n0.399137 0.819621 0.176763 H\n0.600862 0.180379 0.823237 H\n0.322211 0.204908 0.742335 H\n0.499560 0.438690 0.756239 H\n0.393470 0.043462 0.778663 H\n0.606529 0.956538 0.221337 H\n0.508111 0.161744 0.324672 H\n0.491889 0.838256 0.675329 H\n0.677789 0.795092 0.257665 H\n0.504168 0.156023 0.142361 H\n0.334520 0.594369 0.615908 I\n0.665480 0.405631 0.384092 I\n0.707604 0.893401 0.164602 O\n0.429110 0.139534 0.284132 O\n0.570890 0.860466 0.715869 O\n0.957619 0.025293 0.302155 O\n-0.008184 0.280140 0.602342 O\n0.008184 0.719861 0.397658 O\n0.810501 0.636021 0.843043 O\n0.292396 0.106599 0.835398 O\n0.189499 0.363979 0.156958 O\n0.042381 0.974707 0.697845 O\n0.407434 0.886242 0.062958 O\n0.676177 0.212676 0.347367 O\n0.597270 0.620014 0.435715 O\n0.402730 0.379986 0.564286 O\n0.115884 0.523207 0.794927 O\n0.884116 0.476793 0.205074 O\n0.585135 0.479837 0.194628 O\n0.414865 0.520163 0.805372 O\n0.323823 0.787323 0.652633 O\n0.691888 0.359142 0.592958 O\n0.308112 0.640858 0.407042 O\n0.928187 0.255533 0.953644 O\n0.592566 0.113758 0.937042 O\n0.071812 0.744467 0.046356 O\n",
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"formula_reduced": "H7C8",
"formula_anonymous": "A7B8",
"energy_above_hull": 5.487643333333334,
"spacegroup": 4
}
]
}