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{
"id": "mp-1206821",
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{
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"structure_string": "Na6 Y2 H24 C6 O30\n1.0\n5.841327 -10.117475 0.000000\n5.841327 10.117475 0.000000\n0.000000 0.000000 5.858536\nNa Y H C O\n6 2 24 6 30\ndirect\n0.637509 0.633514 0.173076 Na\n0.996005 0.362491 0.173076 Na\n0.366486 0.003995 0.173076 Na\n0.362491 0.366486 0.673076 Na\n0.633514 0.996005 0.673076 Na\n0.003995 0.637509 0.673076 Na\n0.333333 0.666667 0.912333 Y\n0.666667 0.333333 0.412333 Y\n0.111627 0.680259 0.149892 H\n0.131804 0.001266 0.939657 H\n0.094941 0.235639 0.542611 H\n0.319741 0.431368 0.149892 H\n0.680259 0.568632 0.649892 H\n0.568632 0.888373 0.149892 H\n0.431368 0.111627 0.649892 H\n0.218478 0.718091 0.354068 H\n0.281909 0.500387 0.354068 H\n0.130538 0.131804 0.439657 H\n0.905059 0.764361 0.042611 H\n0.888373 0.319741 0.649892 H\n0.869462 0.868196 0.939657 H\n0.781522 0.281909 0.854068 H\n0.001266 0.869462 0.439657 H\n0.998734 0.130538 0.939657 H\n0.764361 0.859302 0.542611 H\n0.499613 0.781522 0.354068 H\n0.500387 0.218478 0.854068 H\n0.235639 0.140698 0.042611 H\n0.868196 0.998734 0.439657 H\n0.718091 0.499613 0.854068 H\n0.140698 0.905059 0.542611 H\n0.859302 0.094941 0.042611 H\n0.124934 0.443803 0.679040 C\n0.556197 0.681131 0.679040 C\n0.875066 0.556197 0.179040 C\n0.318869 0.875066 0.679040 C\n0.681131 0.124934 0.179040 C\n0.443803 0.318869 0.179040 C\n0.653100 0.687915 0.563462 O\n0.298642 0.503187 0.186267 O\n0.902828 0.502481 0.347358 O\n0.497519 0.400347 0.347358 O\n0.496813 0.795455 0.186267 O\n0.507977 0.758623 0.631467 O\n0.599653 0.097172 0.347358 O\n0.503187 0.204545 0.686267 O\n0.956349 0.144609 0.071560 O\n0.965185 0.653100 0.063462 O\n0.758623 0.250646 0.131467 O\n0.701358 0.496813 0.686267 O\n0.687915 0.034815 0.063462 O\n0.034815 0.346900 0.563462 O\n0.250646 0.492023 0.631467 O\n0.400347 0.902828 0.847358 O\n0.855391 0.811741 0.071560 O\n0.811741 0.956349 0.571560 O\n0.241377 0.749354 0.631467 O\n0.749354 0.507977 0.131467 O\n0.312085 0.965185 0.563462 O\n0.204545 0.701358 0.186267 O\n0.492023 0.241377 0.131467 O\n0.502481 0.599653 0.847358 O\n0.097172 0.497519 0.847358 O\n0.795455 0.298642 0.686267 O\n0.144609 0.188259 0.571560 O\n0.043651 0.855391 0.571560 O\n0.188259 0.043651 0.071560 O\n0.346900 0.312085 0.063462 O\n",
"nsites": 68,
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"density": 2.1389710260627854,
"density_atomic": 0.09819879424483194,
"volume": 692.4728610257731,
"volume_molar": 6.132601531731064,
"formula_full": "Na6 Y2 H24 C6 O30",
"formula_reduced": "Na3YH12(CO5)3",
"formula_anonymous": "AB3C3D12E15",
"energy": -427.4538019,
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"updated_at": "2021-11-28T01:34:36.861000Z",
"spacegroup": 173
},
{
"id": "mp-1203077",
"created_at": "2022-09-04T14:39:14.245796Z",
"structure_string": "Na12 Co4 C8 Cl4 O24\n1.0\n0.000000 7.067340 7.067340\n7.067340 0.000000 7.067340\n7.067340 7.067340 0.000000\nNa Co C Cl O\n12 4 8 4 24\ndirect\n0.722551 0.722551 0.277449 Na\n0.277449 0.277449 0.722551 Na\n0.277449 0.722551 0.722551 Na\n0.722551 0.277449 0.277449 Na\n0.722551 0.277449 0.722551 Na\n0.277449 0.722551 0.277449 Na\n0.527449 0.527449 0.972551 Na\n0.972551 0.972551 0.527449 Na\n0.972551 0.527449 0.527449 Na\n0.527449 0.972551 0.972551 Na\n0.527449 0.972551 0.527449 Na\n0.972551 0.527449 0.972551 Na\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.907507 0.277479 0.907507 C\n0.907507 0.907507 0.907507 C\n0.277479 0.907507 0.907507 C\n0.907507 0.907507 0.277479 C\n0.342493 0.972521 0.342493 C\n0.342493 0.342493 0.342493 C\n0.972521 0.342493 0.342493 C\n0.342493 0.342493 0.972521 C\n0.625000 0.625000 0.625000 Cl\n0.625000 0.125000 0.625000 Cl\n0.625000 0.625000 0.125000 Cl\n0.125000 0.625000 0.625000 Cl\n0.764276 0.280231 0.936724 O\n0.936724 0.018769 0.764276 O\n0.280231 0.764276 0.018769 O\n0.018769 0.936724 0.280231 O\n0.936724 0.764276 0.280231 O\n0.764276 0.936724 0.018769 O\n0.018769 0.280231 0.764276 O\n0.280231 0.018769 0.936724 O\n0.280231 0.936724 0.764276 O\n0.018769 0.764276 0.936724 O\n0.764276 0.018769 0.280231 O\n0.936724 0.280231 0.018769 O\n0.485724 0.969769 0.313276 O\n0.313276 0.231231 0.485724 O\n0.969769 0.485724 0.231231 O\n0.231231 0.313276 0.969769 O\n0.313276 0.485724 0.969769 O\n0.485724 0.313276 0.231231 O\n0.231231 0.969769 0.485724 O\n0.969769 0.231231 0.313276 O\n0.969769 0.313276 0.485724 O\n0.231231 0.485724 0.313276 O\n0.485724 0.231231 0.969769 O\n0.313276 0.969769 0.231231 O\n",
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"elements": [
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"density": 2.6660609257718795,
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"volume": 705.9890271053098,
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"formula_full": "Na12 Co4 C8 Cl4 O24",
"formula_reduced": "Na3CoC2ClO6",
"formula_anonymous": "ABC2D3E6",
"energy": -345.03167289,
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"spacegroup": 203
},
{
"id": "mp-1191567",
"created_at": "2022-09-04T14:39:14.253060Z",
"structure_string": "Na4 Ti2 H8 O10\n1.0\n3.057047 0.000000 0.000000\n-0.009415 4.222333 0.000000\n-0.949735 -0.872531 21.657085\nNa Ti H O\n4 2 8 10\ndirect\n0.525447 0.017762 0.579011 Na\n0.474553 0.982238 0.420989 Na\n0.474560 0.484592 0.921028 Na\n0.525440 0.515408 0.078972 Na\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.838139 0.496473 0.803169 H\n0.161861 0.503527 0.196831 H\n0.162173 0.964078 0.696190 H\n0.837827 0.035922 0.303810 H\n0.475948 0.188998 0.738106 H\n0.524052 0.811002 0.261894 H\n0.515359 0.694341 0.761822 H\n0.484641 0.305659 0.238178 H\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.518781 0.513465 0.559731 O\n0.481219 0.486535 0.440269 O\n0.481198 0.988456 0.940282 O\n0.518802 0.011544 0.059718 O\n0.531291 0.502515 0.787868 O\n0.468709 0.497485 0.212132 O\n0.467237 0.987418 0.711802 O\n0.532763 0.012582 0.288198 O\n",
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"formula_full": "Na4 Ti2 H8 O10",
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"energy": -142.45942445,
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{
"id": "mp-1978357",
"created_at": "2022-09-04T14:39:06.083563Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.383464 0.048995 -2.220427\n-2.811898 5.226585 0.920420\n5.417052 -0.524882 13.395748\nLi Mn O\n14 10 24\ndirect\n0.666820 0.333454 0.166620 Li\n0.168529 0.336556 0.666253 Li\n0.166450 0.833288 0.166690 Li\n0.667549 0.833789 0.666740 Li\n0.666710 0.833267 0.166680 Li\n0.166590 0.833656 0.666619 Li\n0.342392 0.179683 0.329037 Li\n0.837284 0.173048 0.833506 Li\n0.990929 0.486860 0.004219 Li\n0.496107 0.493453 0.499754 Li\n0.848244 0.698140 0.317618 Li\n0.324666 0.658426 0.837576 Li\n0.484835 0.968060 0.015956 Li\n0.008885 0.008326 0.495880 Li\n0.166737 0.333498 0.166618 Mn\n0.490933 0.986194 0.503062 Mn\n0.842296 0.680072 0.830348 Mn\n0.503853 0.499449 0.002294 Mn\n0.829243 0.166907 0.330938 Mn\n0.666784 0.333437 0.666738 Mn\n0.991250 0.987328 0.003569 Mn\n0.342082 0.679450 0.329730 Mn\n0.995977 0.496139 0.501842 Mn\n0.336953 0.170136 0.831451 Mn\n0.011727 0.044939 0.245686 O\n0.510511 0.048342 0.745272 O\n0.321704 0.621897 0.087567 O\n0.822561 0.618215 0.588105 O\n0.644104 0.826199 0.420576 O\n0.146287 0.829122 0.915323 O\n0.186874 0.837147 0.418099 O\n0.689057 0.840121 0.912825 O\n0.478072 0.500898 0.250878 O\n0.978216 0.502313 0.750326 O\n0.855277 0.165889 0.082433 O\n0.355129 0.164176 0.583065 O\n0.137145 0.328718 0.418673 O\n0.671422 0.375166 0.905527 O\n0.661525 0.290903 0.427807 O\n0.195825 0.337741 0.914655 O\n0.305566 0.154132 0.086724 O\n0.802799 0.150151 0.588695 O\n0.027688 0.512579 0.246583 O\n0.530448 0.516459 0.744705 O\n0.812473 0.650770 0.078660 O\n0.332846 0.687937 0.572160 O\n0.520661 0.015707 0.254565 O\n0.999988 0.977866 0.761358 O\n",
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"volume": 441.1976374699867,
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"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
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{
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"structure_string": "Ba1 Cu8 As4\n1.0\n-5.259760 5.259760 1.978573\n5.259760 -5.259760 1.978573\n5.259760 5.259760 -1.978573\nBa Cu As\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.017889 0.625954 0.643843 Cu\n0.671771 0.214436 0.886207 Cu\n0.214436 0.328229 0.542665 Cu\n0.785564 0.671771 0.457335 Cu\n0.328229 0.785564 0.113793 Cu\n0.982111 0.374046 0.356157 Cu\n0.374046 0.017889 0.391935 Cu\n0.625954 0.982111 0.608065 Cu\n0.756741 0.429011 0.185752 As\n0.429011 0.243259 0.672271 As\n0.570989 0.756741 0.327729 As\n0.243259 0.570989 0.814248 As\n",
"nsites": 13,
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"elements": [
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],
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"density": 7.1698855843762574,
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"volume": 218.94948379062163,
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"formula_full": "Ba1 Cu8 As4",
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"energy": -56.18091538,
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{
"id": "mp-1226781",
"created_at": "2022-09-04T14:39:14.567646Z",
"structure_string": "Co2 H30 N12 Cl4 O4\n1.0\n5.438010 4.528733 -0.481448\n5.438010 -4.528733 -0.481448\n0.033246 0.000000 -11.177251\nCo H N Cl O\n2 30 12 4 4\ndirect\n0.714387 0.283980 0.250364 Co\n0.283980 0.714387 0.750364 Co\n0.865825 0.239449 0.028939 H\n0.759184 0.136388 0.473990 H\n0.136388 0.759184 0.973990 H\n0.239449 0.865825 0.528939 H\n0.039482 0.418489 0.282703 H\n0.577815 0.960725 0.221649 H\n0.960725 0.577815 0.721649 H\n0.418489 0.039482 0.782703 H\n0.916581 0.555643 0.175309 H\n0.439200 0.089888 0.326265 H\n0.089888 0.439200 0.826265 H\n0.555643 0.916581 0.675309 H\n0.845568 0.577300 0.317935 H\n0.421261 0.153933 0.181361 H\n0.153933 0.421261 0.681361 H\n0.577300 0.845568 0.817936 H\n0.726124 0.452591 0.033974 H\n0.545947 0.275184 0.466158 H\n0.275184 0.545947 0.966158 H\n0.452591 0.726124 0.533974 H\n0.627262 0.258701 0.028859 H\n0.740467 0.374148 0.471060 H\n0.374148 0.740467 0.971060 H\n0.258701 0.627262 0.528859 H\n0.954298 0.990320 0.328477 H\n0.990320 0.954298 0.828477 H\n0.058105 0.102938 0.212626 H\n0.102938 0.058105 0.712626 H\n0.905776 0.962781 0.186201 H\n0.962781 0.905776 0.686201 H\n0.904938 0.478871 0.256637 N\n0.517101 0.096672 0.244901 N\n0.096672 0.517101 0.744901 N\n0.478871 0.904938 0.756637 N\n0.933492 0.059180 0.245252 N\n0.059180 0.933492 0.745252 N\n0.735734 0.310933 0.063786 N\n0.688466 0.265184 0.436786 N\n0.265184 0.688466 0.936786 N\n0.310933 0.735734 0.563786 N\n0.499228 0.501244 0.251125 N\n0.501244 0.499228 0.751125 N\n0.214879 0.206368 0.482977 Cl\n0.808919 0.803791 0.030985 Cl\n0.803791 0.808919 0.530985 Cl\n0.206368 0.214879 0.982977 Cl\n0.503874 0.635245 0.316116 O\n0.365056 0.499083 0.186566 O\n0.499083 0.365056 0.686566 O\n0.635245 0.503874 0.816116 O\n",
"nsites": 52,
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"elements": [
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"volume": 550.3859471670297,
"volume_molar": 6.374041627241877,
"formula_full": "Co2 H30 N12 Cl4 O4",
"formula_reduced": "CoH15N6(ClO)2",
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"energy": -276.6017857,
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{
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"structure_string": "Sc2 In1 Au1\n1.0\n-5.569827 5.723610 8.252718\n5.569827 -5.723610 8.252718\n5.569827 5.723610 -8.252718\nSc In Au\n2 1 1\ndirect\n0.000000 0.259847 0.259847 Sc\n0.000000 0.740153 0.740153 Sc\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Au\n",
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