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{
"id": "mp-1213545",
"created_at": "2022-09-04T14:43:51.506925Z",
"structure_string": "K16 Zr4 C32 O84\n1.0\n10.667056 0.000000 -0.755376\n0.000000 12.334084 0.000000\n0.106058 0.000000 16.009664\nK Zr C O\n16 4 32 84\ndirect\n0.112799 0.849627 0.256244 K\n0.887201 0.150373 0.743756 K\n0.887201 0.349627 0.243756 K\n0.112799 0.650373 0.756244 K\n0.607843 0.342693 0.084633 K\n0.392157 0.657307 0.915367 K\n0.392157 0.842693 0.415367 K\n0.607843 0.157307 0.584633 K\n0.018759 0.762644 0.012174 K\n0.981241 0.237356 0.987826 K\n0.981241 0.262644 0.487826 K\n0.018759 0.737356 0.512174 K\n0.481766 0.057206 0.196328 K\n0.518234 0.942794 0.803672 K\n0.518234 0.557206 0.303672 K\n0.481766 0.442794 0.696328 K\n0.238568 0.347298 0.325539 Zr\n0.761432 0.652702 0.674461 Zr\n0.761432 0.847298 0.174461 Zr\n0.238568 0.152702 0.825539 Zr\n0.174514 0.384367 0.135685 C\n0.825486 0.615633 0.864315 C\n0.825486 0.884367 0.364315 C\n0.174514 0.115633 0.635685 C\n0.050532 0.524359 0.379859 C\n0.949468 0.475641 0.620141 C\n0.949468 0.024359 0.120141 C\n0.050532 0.975641 0.879859 C\n0.344246 0.174879 0.010960 C\n0.655754 0.825121 0.989040 C\n0.655754 0.674879 0.489040 C\n0.344246 0.325121 0.510960 C\n0.317506 0.407567 0.146656 C\n0.682494 0.592433 0.853344 C\n0.682494 0.907567 0.353344 C\n0.317506 0.092433 0.646656 C\n0.255301 0.098463 0.309684 C\n0.744699 0.901537 0.690316 C\n0.744699 0.598463 0.190316 C\n0.255301 0.401537 0.809684 C\n0.461163 0.358485 0.461518 C\n0.538837 0.641515 0.538482 C\n0.538837 0.858485 0.038482 C\n0.461163 0.141515 0.961518 C\n0.114032 0.119823 0.318987 C\n0.885968 0.880177 0.681013 C\n0.885968 0.619823 0.181013 C\n0.114032 0.380177 0.818987 C\n0.171976 0.589352 0.362075 C\n0.828024 0.410648 0.637925 C\n0.828024 0.089352 0.137925 C\n0.171976 0.910648 0.862075 C\n0.608207 0.141821 0.394695 O\n0.391793 0.858179 0.605305 O\n0.391793 0.641821 0.105305 O\n0.608207 0.358179 0.894695 O\n0.035966 0.046329 0.308936 O\n0.964034 0.953671 0.691064 O\n0.964034 0.546329 0.191064 O\n0.035966 0.453671 0.808936 O\n0.129699 0.346409 0.203123 O\n0.870301 0.653591 0.796877 O\n0.870301 0.846409 0.296877 O\n0.129699 0.153591 0.703123 O\n0.356118 0.191528 0.087209 O\n0.643882 0.808472 0.912791 O\n0.643882 0.691528 0.412791 O\n0.356118 0.308472 0.587209 O\n0.089746 0.220496 0.335612 O\n0.910254 0.779504 0.664388 O\n0.910254 0.720496 0.164388 O\n0.089746 0.279504 0.835612 O\n0.113378 0.400274 0.068322 O\n0.886622 0.599726 0.931678 O\n0.886622 0.900274 0.431678 O\n0.113378 0.099726 0.568322 O\n0.042560 0.069994 0.094632 O\n0.957440 0.930006 0.905368 O\n0.957440 0.569994 0.405368 O\n0.042560 0.430006 0.594632 O\n0.673697 0.218446 0.280350 O\n0.326303 0.781554 0.719650 O\n0.326303 0.718446 0.219650 O\n0.673697 0.281554 0.780350 O\n0.177944 0.689135 0.373549 O\n0.822056 0.310865 0.626451 O\n0.822056 0.189135 0.126451 O\n0.177944 0.810865 0.873549 O\n0.296706 0.004391 0.303418 O\n0.703294 0.995609 0.696582 O\n0.703294 0.504391 0.196582 O\n0.296706 0.495609 0.803418 O\n0.243571 0.317236 0.462474 O\n0.756429 0.682764 0.537526 O\n0.756429 0.817236 0.037526 O\n0.243571 0.182764 0.962474 O\n0.255060 0.602943 0.588287 O\n0.744940 0.397057 0.411713 O\n0.744940 0.102943 0.911713 O\n0.255060 0.897057 0.088287 O\n0.060627 0.421614 0.364415 O\n0.939373 0.578386 0.635585 O\n0.939373 0.921614 0.135585 O\n0.060627 0.078386 0.864415 O\n0.377567 0.435735 0.086551 O\n0.622433 0.564265 0.913449 O\n0.622433 0.935735 0.413449 O\n0.377567 0.064265 0.586551 O\n0.435887 0.373268 0.383174 O\n0.564113 0.626732 0.616826 O\n0.564113 0.873268 0.116826 O\n0.435887 0.126732 0.883174 O\n0.258741 0.528532 0.335002 O\n0.741259 0.471468 0.664998 O\n0.741259 0.028532 0.164998 O\n0.258741 0.971468 0.835002 O\n0.305006 0.694462 0.140294 O\n0.694994 0.305538 0.859706 O\n0.694994 0.194462 0.359706 O\n0.305006 0.805538 0.640294 O\n0.321809 0.185975 0.306222 O\n0.678191 0.814025 0.693778 O\n0.678191 0.685975 0.193778 O\n0.321809 0.314025 0.806222 O\n0.818618 0.431320 0.005935 O\n0.181382 0.568680 0.994065 O\n0.181382 0.931320 0.494065 O\n0.818618 0.068680 0.505935 O\n0.362797 0.393703 0.222959 O\n0.637203 0.606297 0.777041 O\n0.637203 0.893703 0.277041 O\n0.362797 0.106297 0.722959 O\n0.565947 0.133796 0.000546 O\n0.434053 0.866204 0.999454 O\n0.434053 0.633796 0.499454 O\n0.565947 0.366204 0.500546 O\n",
"nsites": 136,
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"elements": [
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"Zr",
"C",
"O"
],
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"density": 2.1423119790617955,
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"volume": 2107.353441172372,
"volume_molar": 9.331455186625297,
"formula_full": "K16 Zr4 C32 O84",
"formula_reduced": "K4ZrC8O21",
"formula_anonymous": "AB4C8D21",
"energy": -922.71908945,
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"band_gap": 0.2436,
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"updated_at": "2021-11-28T01:36:23.664000Z",
"spacegroup": 14
},
{
"id": "mp-1221694",
"created_at": "2022-09-04T14:48:16.532386Z",
"structure_string": "Na4 Sr24 H68 Pd8 O68\n1.0\n0.000000 -0.022112 -7.034946\n0.000000 -13.681591 -0.042642\n-19.760092 0.000000 0.000000\nNa Sr H Pd O\n4 24 68 8 68\ndirect\n0.247886 0.251906 0.999793 Na\n0.752114 0.248094 0.499793 Na\n0.752114 0.748094 0.000207 Na\n0.247886 0.751906 0.500207 Na\n0.064357 0.448887 0.913344 Sr\n0.562174 0.056790 0.583575 Sr\n0.935643 0.051113 0.413344 Sr\n0.437826 0.443210 0.083575 Sr\n0.935643 0.551113 0.086656 Sr\n0.437826 0.943210 0.416425 Sr\n0.064357 0.948887 0.586656 Sr\n0.562174 0.556790 0.916425 Sr\n0.448411 0.252196 0.714111 Sr\n0.948106 0.248858 0.785829 Sr\n0.551589 0.247804 0.214111 Sr\n0.051894 0.251142 0.285829 Sr\n0.551589 0.747804 0.285889 Sr\n0.051894 0.751142 0.214171 Sr\n0.448411 0.752196 0.785889 Sr\n0.948106 0.748858 0.714171 Sr\n0.082427 0.064099 0.914691 Sr\n0.582933 0.435649 0.585612 Sr\n0.917573 0.435901 0.414691 Sr\n0.417067 0.064351 0.085612 Sr\n0.917573 0.935901 0.085309 Sr\n0.417067 0.564351 0.414388 Sr\n0.082427 0.564099 0.585309 Sr\n0.582933 0.935649 0.914388 Sr\n0.325499 0.367159 0.834566 H\n0.824602 0.133059 0.665171 H\n0.674501 0.132841 0.334566 H\n0.175398 0.366941 0.165171 H\n0.674501 0.632841 0.165434 H\n0.175398 0.866941 0.334829 H\n0.325499 0.867159 0.665434 H\n0.824602 0.633059 0.834829 H\n0.363353 0.148849 0.822524 H\n0.863248 0.350538 0.677833 H\n0.636647 0.351151 0.322524 H\n0.136752 0.149462 0.177833 H\n0.636647 0.851151 0.177476 H\n0.136752 0.649462 0.322167 H\n0.363353 0.648849 0.677476 H\n0.863248 0.850538 0.822167 H\n0.374361 0.251093 0.571316 H\n0.869452 0.245697 0.926814 H\n0.625639 0.248907 0.071316 H\n0.130548 0.254303 0.426814 H\n0.625639 0.748907 0.428684 H\n0.130548 0.754303 0.073186 H\n0.374361 0.751093 0.928684 H\n0.869452 0.745697 0.573186 H\n0.522492 0.369403 0.944927 H\n0.024463 0.133102 0.556654 H\n0.477508 0.130597 0.444927 H\n0.975537 0.366898 0.056654 H\n0.477508 0.630597 0.055073 H\n0.975537 0.866898 0.443346 H\n0.522492 0.869403 0.555073 H\n0.024463 0.633102 0.943346 H\n0.020599 0.229624 0.633189 H\n0.520001 0.270985 0.867336 H\n0.979401 0.270376 0.133189 H\n0.479999 0.229015 0.367336 H\n0.979401 0.770376 0.366811 H\n0.479999 0.729015 0.132664 H\n0.020599 0.729624 0.866811 H\n0.520001 0.770985 0.632664 H\n0.184817 0.125641 0.664508 H\n0.683388 0.376331 0.836132 H\n0.815183 0.374359 0.164508 H\n0.316612 0.123669 0.336132 H\n0.815183 0.874359 0.335492 H\n0.316612 0.623669 0.163868 H\n0.184817 0.625641 0.835492 H\n0.683388 0.876331 0.663868 H\n0.494843 0.137940 0.929444 H\n0.995457 0.361665 0.570383 H\n0.505157 0.362060 0.429444 H\n0.004543 0.138335 0.070383 H\n0.505157 0.862060 0.070556 H\n0.004543 0.638335 0.429617 H\n0.494843 0.637940 0.570556 H\n0.995457 0.861665 0.929617 H\n0.188132 0.372173 0.655205 H\n0.688699 0.128032 0.844645 H\n0.811868 0.127827 0.155205 H\n0.311301 0.371968 0.344645 H\n0.811868 0.627827 0.344795 H\n0.311301 0.871968 0.155355 H\n0.188132 0.872173 0.844795 H\n0.688699 0.628032 0.655355 H\n0.230415 0.633746 0.011542 H\n0.769585 0.866254 0.511542 H\n0.769585 0.366254 0.988458 H\n0.230415 0.133746 0.488458 H\n0.258286 0.999226 0.753879 Pd\n0.758283 0.501400 0.746438 Pd\n0.741714 0.500774 0.253879 Pd\n0.241717 0.998600 0.246438 Pd\n0.741714 0.000774 0.246121 Pd\n0.241717 0.498600 0.253562 Pd\n0.258286 0.499226 0.746121 Pd\n0.758283 0.001400 0.753562 Pd\n0.241244 0.133622 0.800535 O\n0.741381 0.366690 0.700113 O\n0.758756 0.366378 0.300535 O\n0.258619 0.133310 0.200113 O\n0.758756 0.866378 0.199465 O\n0.258619 0.633310 0.299887 O\n0.241244 0.633622 0.699465 O\n0.741381 0.866690 0.799887 O\n0.270285 0.432555 0.652809 O\n0.771069 0.067329 0.847194 O\n0.729715 0.067445 0.152809 O\n0.228931 0.432671 0.347194 O\n0.729715 0.567445 0.347191 O\n0.228931 0.932671 0.152806 O\n0.270285 0.932555 0.847191 O\n0.771069 0.567329 0.652806 O\n0.507206 0.246547 0.584952 O\n0.002863 0.256607 0.916196 O\n0.492794 0.253453 0.084952 O\n0.997137 0.243393 0.416196 O\n0.492794 0.753453 0.415048 O\n0.997137 0.743393 0.083804 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O\n0.403836 0.263130 0.333054 O\n0.904276 0.735679 0.332614 O\n0.403836 0.763130 0.166946 O\n0.095724 0.764321 0.832614 O\n0.596164 0.736870 0.666946 O\n0.422395 0.092958 0.957310 O\n0.924162 0.407599 0.542509 O\n0.577605 0.407042 0.457310 O\n0.075838 0.092401 0.042509 O\n0.577605 0.907042 0.042690 O\n0.075838 0.592401 0.457491 O\n0.422395 0.592958 0.542690 O\n0.924162 0.907599 0.957491 O\n",
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"elements": [
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],
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"density": 3.6694013964604086,
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"volume": 1901.875479793246,
"volume_molar": 6.6589313065741065,
"formula_full": "Na4 Sr24 H68 Pd8 O68",
"formula_reduced": "NaSr6H17Pd2O17",
"formula_anonymous": "AB2C6D17E17",
"energy": -969.43053964,
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"is_magnetic": false,
"total_magnetization": 2.27e-05,
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"updated_at": "2021-11-28T01:38:54.805000Z",
"spacegroup": 14
},
{
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"updated_at": "2021-11-28T01:35:36.865000Z",
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},
{
"id": "mp-1099868",
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{
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"formula_full": "Ta8 Cd4 P24 O84",
"formula_reduced": "Ta2Cd(P2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -978.44429901,
"energy_per_atom": -8.15370249175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -920.73629901,
"band_gap": 3.4872,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.421000Z",
"spacegroup": 62
}
]
}