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{
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{
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"structure_string": "Sr2 H32 O20\n1.0\n6.342608 0.000000 0.000000\n0.000000 6.340569 0.000000\n0.000000 0.021961 11.161829\nSr H O\n2 32 20\ndirect\n0.006327 0.000765 0.253514 Sr\n0.993673 0.000765 0.753514 Sr\n0.451088 0.035701 0.374630 H\n0.389594 0.278873 0.356281 H\n0.607481 0.723873 0.355706 H\n0.688028 0.859827 0.467231 H\n0.278412 0.609673 0.355777 H\n0.035492 0.551456 0.374566 H\n0.723095 0.391351 0.356078 H\n0.860358 0.312665 0.467322 H\n0.392519 0.723873 0.855706 H\n0.311972 0.859827 0.967231 H\n0.548912 0.035701 0.874630 H\n0.610406 0.278873 0.856281 H\n0.276905 0.391351 0.856078 H\n0.139642 0.312665 0.967322 H\n0.721588 0.609673 0.855777 H\n0.964508 0.551456 0.874566 H\n0.610016 0.721375 0.646332 H\n0.547101 0.962001 0.627234 H\n0.385564 0.265215 0.655794 H\n0.314079 0.143554 0.537188 H\n0.720109 0.389116 0.646190 H\n0.961499 0.450441 0.627348 H\n0.263487 0.613716 0.655955 H\n0.142499 0.685811 0.537284 H\n0.614436 0.265215 0.155794 H\n0.685921 0.143554 0.037188 H\n0.452899 0.962001 0.127234 H\n0.389984 0.721375 0.146332 H\n0.736513 0.613716 0.155955 H\n0.857501 0.685811 0.037284 H\n0.038501 0.450441 0.127348 H\n0.279891 0.389116 0.146190 H\n0.494545 0.500343 0.321033 O\n0.505455 0.500343 0.821033 O\n0.497143 0.497715 0.686889 O\n0.502857 0.497715 0.186889 O\n0.329003 0.135653 0.381880 O\n0.670418 0.866761 0.377799 O\n0.136554 0.672338 0.382440 O\n0.867036 0.330762 0.377835 O\n0.329582 0.866761 0.877799 O\n0.670997 0.135653 0.881880 O\n0.132964 0.330762 0.877835 O\n0.863446 0.672338 0.882440 O\n0.671038 0.864042 0.621431 O\n0.326983 0.125358 0.626906 O\n0.862364 0.327324 0.620909 O\n0.122927 0.669654 0.626866 O\n0.673017 0.125358 0.126906 O\n0.328962 0.864042 0.121431 O\n0.877073 0.669654 0.126866 O\n0.137636 0.327324 0.120909 O\n",
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{
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"structure_string": "Nb1 H4\n1.0\n-2.182108 2.182108 2.182108\n2.182108 -2.182108 2.182108\n2.182108 2.182108 -2.182108\nNb H\n1 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n",
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{
"id": "mp-758833",
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"structure_string": "Co2 P2 H32 N2 O20\n1.0\n6.137747 0.000000 0.000000\n0.000000 6.985914 0.000000\n0.000000 0.000000 11.242022\nCo P H N O\n2 2 32 2 20\ndirect\n0.622662 0.500000 0.111018 Co\n0.377338 0.000000 0.611018 Co\n0.001230 0.500000 0.485512 P\n0.998770 0.000000 0.985512 P\n0.170228 0.500000 0.149495 H\n0.272222 0.500000 0.282574 H\n0.781650 0.500000 0.708304 H\n0.646333 0.500000 0.844933 H\n0.008263 0.617188 0.992659 H\n0.538701 0.620051 0.732116 H\n0.790911 0.698500 0.305660 H\n0.381798 0.679356 0.470023 H\n0.368165 0.750088 0.980582 H\n0.169744 0.679663 0.685452 H\n0.830256 0.820337 0.185452 H\n0.631835 0.749912 0.480582 H\n0.618202 0.820644 0.970023 H\n0.209089 0.801500 0.805660 H\n0.461299 0.879949 0.232116 H\n0.991737 0.882812 0.492659 H\n0.218350 0.000000 0.208304 H\n0.353667 0.000000 0.344933 H\n0.727778 0.000000 0.782574 H\n0.829772 0.000000 0.649495 H\n0.991737 0.117188 0.492659 H\n0.461299 0.120051 0.232116 H\n0.209089 0.198500 0.805660 H\n0.618202 0.179356 0.970023 H\n0.631835 0.250088 0.480582 H\n0.830256 0.179663 0.185452 H\n0.169744 0.320337 0.685452 H\n0.368165 0.249912 0.980582 H\n0.381798 0.320644 0.470023 H\n0.790911 0.301500 0.305660 H\n0.538701 0.379949 0.732116 H\n0.008263 0.382812 0.992659 H\n0.630694 0.500000 0.753611 N\n0.369306 0.000000 0.253611 N\n0.307353 0.500000 0.195327 O\n0.952099 0.500000 0.034924 O\n0.234381 0.500000 0.430170 O\n0.020075 0.500000 0.623788 O\n0.878399 0.682659 0.442641 O\n0.523313 0.706573 0.990196 O\n0.728445 0.725623 0.224076 O\n0.271555 0.774377 0.724076 O\n0.476687 0.793427 0.490196 O\n0.121601 0.817341 0.942641 O\n0.047901 0.000000 0.534924 O\n0.979925 0.000000 0.123788 O\n0.692647 0.000000 0.695327 O\n0.765619 0.000000 0.930170 O\n0.121601 0.182659 0.942641 O\n0.476687 0.206573 0.490196 O\n0.271555 0.225623 0.724076 O\n0.728445 0.274377 0.224076 O\n0.523313 0.293427 0.990196 O\n0.878399 0.317341 0.442641 O\n",
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"formula_full": "Co2 P2 H32 N2 O20",
"formula_reduced": "CoPH16NO10",
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"energy": -327.01385609,
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"spacegroup": 31
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{
"id": "mp-625801",
"created_at": "2022-09-04T14:41:58.215756Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.482117 4.467161 0.000000\n-4.482117 4.467161 0.000000\n0.000000 0.062684 11.201540\nSr H O\n2 32 20\ndirect\n0.002309 0.998398 0.251638 Sr\n0.998398 0.002309 0.751638 Sr\n0.451082 0.035077 0.373490 H\n0.389391 0.278078 0.354947 H\n0.609497 0.724370 0.354885 H\n0.686946 0.859955 0.467599 H\n0.278722 0.610202 0.355186 H\n0.035326 0.551138 0.374635 H\n0.724636 0.391889 0.355391 H\n0.859734 0.312527 0.467210 H\n0.391889 0.724636 0.855391 H\n0.312527 0.859734 0.967210 H\n0.551138 0.035326 0.874635 H\n0.610202 0.278722 0.855186 H\n0.035077 0.451082 0.873490 H\n0.278078 0.389391 0.854947 H\n0.724370 0.609497 0.854885 H\n0.859955 0.686946 0.967599 H\n0.609438 0.722610 0.646309 H\n0.548604 0.965004 0.626764 H\n0.389746 0.277193 0.645632 H\n0.313192 0.140618 0.532678 H\n0.720641 0.389049 0.646081 H\n0.962356 0.450148 0.626960 H\n0.262544 0.614878 0.655894 H\n0.143332 0.685539 0.537325 H\n0.614878 0.262544 0.155894 H\n0.685539 0.143332 0.037325 H\n0.450148 0.962356 0.126960 H\n0.389049 0.720641 0.146081 H\n0.965004 0.548604 0.126764 H\n0.722610 0.609438 0.146309 H\n0.277193 0.389746 0.145632 H\n0.140618 0.313192 0.032678 H\n0.497168 0.501439 0.318699 O\n0.501439 0.497168 0.818699 O\n0.498462 0.501350 0.685001 O\n0.501350 0.498462 0.185001 O\n0.327731 0.133832 0.378575 O\n0.670225 0.867771 0.378319 O\n0.136760 0.672218 0.382246 O\n0.867592 0.330183 0.378004 O\n0.330183 0.867592 0.878004 O\n0.672218 0.136760 0.882246 O\n0.133832 0.327731 0.878575 O\n0.867771 0.670225 0.878319 O\n0.671528 0.865984 0.621372 O\n0.329452 0.133638 0.621889 O\n0.863168 0.326931 0.620999 O\n0.123202 0.672562 0.626480 O\n0.672562 0.123202 0.126480 O\n0.326931 0.863168 0.120999 O\n0.865984 0.671528 0.121372 O\n0.133638 0.329452 0.121889 O\n",
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"volume": 448.5620458221891,
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"formula_full": "Sr2 H32 O20",
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{
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{
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{
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"structure_string": "Li1 Al1 O2\n1.0\n4.865056 -1.414039 0.000000\n4.865056 1.414039 0.000000\n4.454063 0.000000 2.414457\nLi Al O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Al\n0.238118 0.238118 0.238118 O\n0.761882 0.761882 0.761882 O\n",
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{
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"structure_string": "Lu2 H6 O6\n1.0\n3.112813 -5.391550 0.000000\n3.112813 5.391550 0.000000\n0.000000 0.000000 3.463408\nLu H O\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Lu\n0.666667 0.333333 0.750000 Lu\n0.138262 0.861176 0.750000 H\n0.138824 0.277086 0.750000 H\n0.277086 0.138262 0.250000 H\n0.722914 0.861738 0.750000 H\n0.861176 0.722914 0.250000 H\n0.861738 0.138824 0.250000 H\n0.314048 0.915093 0.750000 O\n0.084907 0.398955 0.750000 O\n0.398955 0.314048 0.250000 O\n0.601045 0.685952 0.750000 O\n0.915093 0.601045 0.250000 O\n0.685952 0.084907 0.250000 O\n",
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{
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