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{
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"results": [
{
"id": "mp-559772",
"created_at": "2022-09-04T14:45:55.703837Z",
"structure_string": "Cr8 Hg24 O40\n1.0\n9.638268 0.000000 0.000000\n0.000000 10.680195 0.000000\n0.000000 0.000000 11.819865\nCr Hg O\n8 24 40\ndirect\n0.947479 0.578787 0.863669 Cr\n0.448385 0.579235 0.856430 Cr\n0.551615 0.079235 0.143570 Cr\n0.448385 0.079235 0.643570 Cr\n0.052521 0.078787 0.136331 Cr\n0.551615 0.579235 0.356430 Cr\n0.947479 0.078787 0.636331 Cr\n0.052521 0.578787 0.363669 Cr\n0.264701 0.828885 0.252364 Hg\n0.735299 0.328885 0.747636 Hg\n0.425392 0.910837 0.906108 Hg\n0.735299 0.828885 0.752364 Hg\n0.245174 0.578484 0.090374 Hg\n0.068199 0.259885 0.878545 Hg\n0.754826 0.078484 0.909626 Hg\n0.338983 0.247627 0.902561 Hg\n0.155326 0.402668 0.614540 Hg\n0.425392 0.410837 0.593892 Hg\n0.844674 0.902668 0.385460 Hg\n0.661017 0.747627 0.097439 Hg\n0.754826 0.578484 0.590374 Hg\n0.574608 0.910837 0.406108 Hg\n0.264701 0.328885 0.247636 Hg\n0.245174 0.078484 0.409626 Hg\n0.931801 0.759885 0.121455 Hg\n0.931801 0.259885 0.378545 Hg\n0.068199 0.759885 0.621455 Hg\n0.338983 0.747627 0.597439 Hg\n0.155326 0.902668 0.885460 Hg\n0.574608 0.410837 0.093892 Hg\n0.844674 0.402668 0.114540 Hg\n0.661017 0.247627 0.402561 Hg\n0.998546 0.729704 0.860292 O\n0.994821 0.004925 0.018495 O\n0.163688 0.258447 0.390898 O\n0.657848 0.402579 0.596602 O\n0.501178 0.427924 0.862544 O\n0.994821 0.504925 0.481505 O\n0.498822 0.427924 0.362544 O\n0.005179 0.004925 0.518495 O\n0.342152 0.902579 0.403398 O\n0.836312 0.758447 0.609102 O\n0.001454 0.729704 0.360292 O\n0.222488 0.578237 0.366253 O\n0.998546 0.229704 0.639708 O\n0.005179 0.504925 0.981505 O\n0.501178 0.927924 0.637456 O\n0.493636 0.650451 0.238555 O\n0.777512 0.578237 0.866253 O\n0.720669 0.079741 0.147744 O\n0.498822 0.927924 0.137456 O\n0.657848 0.902579 0.903398 O\n0.494660 0.658660 0.975339 O\n0.279331 0.079741 0.647744 O\n0.342152 0.402579 0.096602 O\n0.720669 0.579741 0.352256 O\n0.505340 0.158660 0.024661 O\n0.506364 0.650451 0.738555 O\n0.994979 0.500954 0.745920 O\n0.005021 0.500954 0.245920 O\n0.994979 0.000954 0.754080 O\n0.493636 0.150451 0.261445 O\n0.005021 0.000954 0.254080 O\n0.505340 0.658660 0.475339 O\n0.001454 0.229704 0.139708 O\n0.279331 0.579741 0.852256 O\n0.222488 0.078237 0.133747 O\n0.163688 0.758447 0.109102 O\n0.777512 0.078237 0.633747 O\n0.836312 0.258447 0.890898 O\n0.494660 0.158660 0.524661 O\n0.506364 0.150451 0.761445 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"O"
],
"chemical_system": "Cr-Hg-O",
"density": 8.011323255773423,
"density_atomic": 0.059175481436885335,
"volume": 1216.7201390121834,
"volume_molar": 10.176749920358521,
"formula_full": "Cr8 Hg24 O40",
"formula_reduced": "CrHg3O5",
"formula_anonymous": "AB3C5",
"energy": -358.18240693,
"energy_per_atom": -4.974755651805555,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -314.71040693,
"band_gap": 1.4475,
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"total_magnetization": 5.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.751000Z",
"spacegroup": 29
},
{
"id": "mp-1365814",
"created_at": "2022-09-04T14:40:05.010632Z",
"structure_string": "Li8 Mn4 H32 S8 O48\n1.0\n-9.282660 0.000000 0.000000\n4.629424 10.905135 0.000000\n-0.003638 -6.401671 -10.767179\nLi Mn H S O\n8 4 32 8 48\ndirect\n0.239248 0.555863 0.692106 Li\n0.641802 0.605658 0.667462 Li\n0.366914 0.893873 0.839008 Li\n0.991572 0.942150 0.809416 Li\n0.008428 0.057850 0.190584 Li\n0.633086 0.106127 0.160992 Li\n0.358198 0.394342 0.332538 Li\n0.760752 0.444137 0.307894 Li\n0.500000 0.500000 0.000000 Mn\n0.748268 0.251209 0.748080 Mn\n0.000000 0.000000 0.500000 Mn\n0.251732 0.748791 0.251920 Mn\n0.237226 0.290204 0.961192 H\n0.530003 0.311290 0.946362 H\n0.922320 0.324015 0.955488 H\n0.056686 0.208896 0.824492 H\n0.475447 0.205475 0.826511 H\n0.813467 0.632142 0.995212 H\n0.302548 0.624746 0.990184 H\n0.888480 0.455634 0.833939 H\n0.594426 0.044102 0.663252 H\n0.688556 0.874544 0.508390 H\n0.015379 0.793327 0.458906 H\n0.189491 0.866905 0.504510 H\n0.727986 0.810332 0.443852 H\n0.362544 0.822992 0.456551 H\n0.975920 0.708093 0.324306 H\n0.558822 0.708255 0.326044 H\n0.441178 0.291745 0.673956 H\n0.024080 0.291907 0.675694 H\n0.637456 0.177008 0.543449 H\n0.272014 0.189668 0.556148 H\n0.810509 0.133095 0.495490 H\n0.984621 0.206673 0.541094 H\n0.311444 0.125456 0.491610 H\n0.405574 0.955898 0.336748 H\n0.111520 0.544366 0.166061 H\n0.697452 0.375254 0.009816 H\n0.186533 0.367858 0.004788 H\n0.524553 0.794525 0.173489 H\n0.943314 0.791104 0.175508 H\n0.077680 0.675985 0.044512 H\n0.469997 0.688710 0.053638 H\n0.762774 0.709796 0.038808 H\n0.280630 0.055066 0.981178 S\n0.007909 0.736530 0.795564 S\n0.476330 0.762144 0.703897 S\n0.758640 0.556001 0.478917 S\n0.241360 0.443999 0.521083 S\n0.523670 0.237856 0.296103 S\n0.992091 0.263470 0.204436 S\n0.719370 0.944934 0.018822 S\n0.179768 0.136988 0.964965 O\n0.452648 0.137471 0.982685 O\n0.253919 0.382326 0.953698 O\n0.601240 0.398603 0.948224 O\n0.855140 0.357797 0.871014 O\n0.981472 0.252970 0.749517 O\n0.517927 0.247194 0.751389 O\n0.957673 0.733953 0.898239 O\n0.438435 0.626542 0.804691 O\n0.175465 0.723280 0.840342 O\n0.894056 0.631933 0.749828 O\n0.767403 0.439629 0.597096 O\n0.330843 0.485216 0.626584 O\n0.218494 0.012431 0.874007 O\n0.730081 0.062920 0.901471 O\n0.512647 0.868080 0.747811 O\n0.610917 0.773762 0.658849 O\n0.006059 0.872595 0.696293 O\n0.325075 0.762570 0.602368 O\n0.925321 0.639235 0.463812 O\n0.669494 0.636554 0.482029 O\n0.084661 0.884636 0.452495 O\n0.749417 0.897373 0.447863 O\n0.622013 0.141968 0.626024 O\n0.377987 0.858032 0.373976 O\n0.250583 0.102627 0.552137 O\n0.915339 0.115364 0.547505 O\n0.018528 0.747030 0.250483 O\n0.482073 0.752806 0.248611 O\n0.330506 0.363446 0.517971 O\n0.074679 0.360765 0.536188 O\n0.674925 0.237430 0.397632 O\n0.993941 0.127405 0.303707 O\n0.389083 0.226238 0.341151 O\n0.487353 0.131920 0.252189 O\n0.269919 0.937080 0.098529 O\n0.781506 0.987569 0.125993 O\n0.669157 0.514784 0.373416 O\n0.232597 0.560371 0.402904 O\n0.105944 0.368067 0.250172 O\n0.824535 0.276720 0.159658 O\n0.561565 0.373458 0.195309 O\n0.042327 0.266047 0.101761 O\n0.144860 0.642203 0.128986 O\n0.398760 0.601397 0.051776 O\n0.746081 0.617674 0.046302 O\n0.547352 0.862529 0.017315 O\n0.820232 0.863012 0.035035 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Li",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Li-Mn-O-S",
"density": 2.029346469788274,
"density_atomic": 0.09174757137222733,
"volume": 1089.9471070933519,
"volume_molar": 6.563814899870959,
"formula_full": "Li8 Mn4 H32 S8 O48",
"formula_reduced": "Li2MnH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -358.18301570999995,
"energy_per_atom": -3.5818301570999993,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:47.861000Z",
"spacegroup": 2
},
{
"id": "mp-1101723",
"created_at": "2022-09-04T14:45:53.319880Z",
"structure_string": "Na6 Te2 H28 Ru1 O30\n1.0\n7.004592 0.000000 0.000000\n-0.061977 9.064611 0.000000\n-1.885198 -3.512717 11.042760\nNa Te H Ru O\n6 2 28 1 30\ndirect\n0.682172 0.035614 0.226741 Na\n0.628385 0.639833 0.149678 Na\n0.634921 0.341286 0.384625 Na\n0.365079 0.658714 0.615375 Na\n0.371615 0.360167 0.850322 Na\n0.317828 0.964386 0.773259 Na\n0.843729 0.154931 0.795983 Te\n0.156271 0.845069 0.204017 Te\n0.995601 0.527598 0.182431 H\n0.891342 0.371106 0.090487 H\n0.959563 0.766326 0.526262 H\n0.910187 0.836512 0.337462 H\n0.911510 0.349815 0.263281 H\n0.997863 0.804817 0.726816 H\n0.830156 0.907178 0.534273 H\n0.811159 0.675556 0.985924 H\n0.657136 0.108255 0.505829 H\n0.736139 0.506526 0.902347 H\n0.674919 0.833000 0.802752 H\n0.473070 0.052731 0.400865 H\n0.411437 0.286501 0.142674 H\n0.384820 0.877176 0.068864 H\n0.615180 0.122824 0.931136 H\n0.588563 0.713499 0.857326 H\n0.526930 0.947269 0.599135 H\n0.325081 0.167000 0.197248 H\n0.263861 0.493474 0.097653 H\n0.342864 0.891745 0.494171 H\n0.188841 0.324444 0.014076 H\n0.169844 0.092822 0.465727 H\n0.002137 0.195183 0.273184 H\n0.088490 0.650185 0.736719 H\n0.089813 0.163488 0.662538 H\n0.040437 0.233674 0.473738 H\n0.108658 0.628894 0.909513 H\n0.004399 0.472402 0.817569 H\n0.000000 0.000000 0.000000 Ru\n0.891886 0.838192 0.251016 O\n0.877395 0.453308 0.166215 O\n0.918507 0.276988 0.314089 O\n0.873766 0.814715 0.475181 O\n0.763497 0.012758 0.034464 O\n0.977379 0.211782 0.970204 O\n0.886280 0.944067 0.819899 O\n0.638341 0.463531 0.601171 O\n0.810617 0.364292 0.804769 O\n0.727226 0.058321 0.634045 O\n0.474303 0.598774 0.352764 O\n0.599668 0.116952 0.424635 O\n0.689229 0.606487 0.953849 O\n0.415426 0.849363 0.144674 O\n0.446189 0.229647 0.203106 O\n0.553811 0.770353 0.796894 O\n0.584574 0.150637 0.855326 O\n0.310771 0.393513 0.046151 O\n0.400332 0.883048 0.575365 O\n0.525697 0.401226 0.647236 O\n0.272774 0.941679 0.365955 O\n0.189383 0.635708 0.195231 O\n0.361659 0.536469 0.398829 O\n0.113720 0.055933 0.180101 O\n0.022621 0.788218 0.029796 O\n0.236503 0.987242 0.965536 O\n0.126234 0.185285 0.524819 O\n0.081493 0.723012 0.685911 O\n0.122605 0.546692 0.833785 O\n0.108114 0.161808 0.748984 O\n",
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],
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"density": 2.3740294995455917,
"density_atomic": 0.09555758249100983,
"volume": 701.1479178672549,
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"formula_full": "Na6 Te2 H28 Ru1 O30",
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"energy": -358.18476530000004,
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"updated_at": "2021-11-28T01:37:16.075000Z",
"spacegroup": 2
},
{
"id": "mp-767710",
"created_at": "2022-09-04T14:41:52.575846Z",
"structure_string": "Li8 V4 P8 O28\n1.0\n6.472408 3.652641 0.000000\n-6.472408 3.652641 0.000000\n0.000000 0.573337 11.669465\nLi V P O\n8 4 8 28\ndirect\n0.734380 0.299459 0.493467 Li\n0.299459 0.734380 0.993467 Li\n0.723736 0.276264 0.250000 Li\n0.288004 0.711996 0.250000 Li\n0.711996 0.288004 0.750000 Li\n0.276264 0.723736 0.750000 Li\n0.700541 0.265620 0.006533 Li\n0.265620 0.700541 0.506533 Li\n0.673224 0.665162 0.389341 V\n0.665162 0.673224 0.889341 V\n0.334838 0.326776 0.110659 V\n0.326776 0.334838 0.610659 V\n0.718631 0.926761 0.129627 P\n0.926761 0.718631 0.629627 P\n0.902985 0.674715 0.137769 P\n0.674715 0.902985 0.637769 P\n0.325285 0.097015 0.362231 P\n0.097015 0.325285 0.862231 P\n0.073239 0.281369 0.370373 P\n0.281369 0.073239 0.870373 P\n0.931831 0.909323 0.125057 O\n0.909323 0.931831 0.625057 O\n0.598436 0.828668 0.020465 O\n0.828668 0.598436 0.520465 O\n0.816878 0.582088 0.259491 O\n0.582088 0.816878 0.759491 O\n0.592502 0.797956 0.238543 O\n0.797956 0.592502 0.738543 O\n0.733025 0.542291 0.049428 O\n0.542291 0.733025 0.549428 O\n0.296812 0.883066 0.382991 O\n0.883066 0.296812 0.882991 O\n0.841054 0.202703 0.371540 O\n0.202703 0.841054 0.871540 O\n0.797297 0.158946 0.128460 O\n0.158946 0.797297 0.628460 O\n0.116934 0.703188 0.117009 O\n0.703188 0.116934 0.617009 O\n0.457709 0.266975 0.450572 O\n0.266975 0.457709 0.950572 O\n0.202044 0.407498 0.261457 O\n0.407498 0.202044 0.761457 O\n0.417912 0.183122 0.240509 O\n0.183122 0.417912 0.740509 O\n0.171332 0.401564 0.479535 O\n0.401564 0.171332 0.979535 O\n0.090677 0.068169 0.374943 O\n0.068169 0.090677 0.874943 O\n",
"nsites": 48,
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"elements": [
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"V",
"P",
"O"
],
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"formula_full": "Li8 V4 P8 O28",
"formula_reduced": "Li2VP2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 15
},
{
"id": "mp-772121",
"created_at": "2022-09-04T14:46:57.690132Z",
"structure_string": "Na8 Cr4 Si4 C4 O28\n1.0\n0.144246 -0.000139 5.257320\n18.132813 0.000251 0.037822\n0.000090 6.449349 -0.000173\nNa Cr Si C O\n8 4 4 4 28\ndirect\n0.244863 0.117095 0.010215 Na\n0.244662 0.617135 0.010235 Na\n0.244852 0.117096 0.489810 Na\n0.244629 0.617132 0.489813 Na\n0.755240 0.382899 0.510200 Na\n0.755122 0.882838 0.510173 Na\n0.755249 0.382878 0.989778 Na\n0.755087 0.882834 0.989795 Na\n0.801747 0.674777 0.750149 Cr\n0.198596 0.825207 0.249932 Cr\n0.801556 0.174768 0.750029 Cr\n0.198668 0.325224 0.249835 Cr\n0.704230 0.214378 0.249999 Si\n0.704142 0.714418 0.250051 Si\n0.295857 0.285631 0.749906 Si\n0.295772 0.785637 0.749994 Si\n0.727828 0.040562 0.749998 C\n0.727689 0.540624 0.750016 C\n0.272239 0.459419 0.249989 C\n0.272219 0.959383 0.250008 C\n0.309624 0.027116 0.250025 O\n0.309701 0.527161 0.250032 O\n0.690576 0.472877 0.750039 O\n0.690383 0.972822 0.749993 O\n0.953936 0.069884 0.750007 O\n0.953883 0.569963 0.750019 O\n0.046165 0.430059 0.249941 O\n0.046041 0.930082 0.250002 O\n0.542190 0.091637 0.750005 O\n0.542007 0.591663 0.749995 O\n0.457858 0.408334 0.249961 O\n0.457886 0.908305 0.250002 O\n0.137045 0.208495 0.750035 O\n0.136900 0.708478 0.750000 O\n0.863029 0.291508 0.249961 O\n0.862935 0.791572 0.249983 O\n0.394929 0.230412 0.249973 O\n0.394670 0.730344 0.249973 O\n0.605177 0.269564 0.750046 O\n0.605153 0.769710 0.750014 O\n0.785268 0.165842 0.043421 O\n0.785268 0.665892 0.043503 O\n0.785260 0.165842 0.456605 O\n0.785275 0.665910 0.456642 O\n0.214804 0.334155 0.543373 O\n0.214488 0.834126 0.543359 O\n0.214830 0.334161 0.956555 O\n0.214471 0.834150 0.956612 O\n",
"nsites": 48,
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"elements": [
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"C",
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"formula_full": "Na8 Cr4 Si4 C4 O28",
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"formula_full": "B8 C12 N24",
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"updated_at": "2021-11-28T01:37:47.310000Z",
"spacegroup": 15
},
{
"id": "mp-861113",
"created_at": "2022-09-04T14:45:21.845282Z",
"structure_string": "Ni2 H32 Cl4 O32\n1.0\n12.786774 0.000000 0.000000\n0.000000 6.389984 0.000000\n0.000000 2.736018 9.032400\nNi H Cl O\n2 32 4 32\ndirect\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.819187 0.984425 0.866069 H\n0.402165 0.953792 0.761652 H\n0.628604 0.905562 0.739108 H\n0.680813 0.984425 0.366069 H\n0.097835 0.953792 0.261652 H\n0.059885 0.666795 0.907296 H\n0.837589 0.775821 0.555047 H\n0.871396 0.905562 0.239108 H\n0.597332 0.684494 0.706377 H\n0.916591 0.635250 0.664595 H\n0.362917 0.665447 0.537499 H\n0.440115 0.666795 0.407296 H\n0.662411 0.775821 0.055047 H\n0.902668 0.684494 0.206377 H\n0.862917 0.334553 0.962501 H\n0.416591 0.364750 0.835405 H\n0.583409 0.635250 0.164595 H\n0.137083 0.665447 0.037499 H\n0.097332 0.315506 0.793623 H\n0.337589 0.224179 0.944953 H\n0.559885 0.333205 0.592704 H\n0.637083 0.334553 0.462501 H\n0.083409 0.364750 0.335405 H\n0.402668 0.315506 0.293623 H\n0.128604 0.094438 0.760892 H\n0.162411 0.224179 0.444953 H\n0.940115 0.333205 0.092704 H\n0.902165 0.046208 0.738348 H\n0.319187 0.015575 0.633931 H\n0.371396 0.094438 0.260892 H\n0.597835 0.046208 0.238348 H\n0.180813 0.015575 0.133931 H\n0.136992 0.734995 0.590989 Cl\n0.363008 0.734995 0.090989 Cl\n0.636992 0.265005 0.909011 Cl\n0.863008 0.265005 0.409011 Cl\n0.892892 0.966398 0.843558 O\n0.174317 0.941272 0.616480 O\n0.426127 0.786128 0.957459 O\n0.606472 0.842532 0.660933 O\n0.607108 0.966398 0.343558 O\n0.325683 0.941272 0.116480 O\n0.073873 0.786128 0.457459 O\n0.069662 0.620044 0.717542 O\n0.842657 0.643866 0.638460 O\n0.434925 0.701727 0.501767 O\n0.893528 0.842532 0.160933 O\n0.224784 0.597480 0.583351 O\n0.724784 0.402520 0.916649 O\n0.934925 0.298273 0.998233 O\n0.342657 0.356134 0.861540 O\n0.430338 0.620044 0.217542 O\n0.569662 0.379956 0.782458 O\n0.657343 0.643866 0.138460 O\n0.065075 0.701727 0.001767 O\n0.275216 0.597480 0.083351 O\n0.775216 0.402520 0.416649 O\n0.106472 0.157468 0.839067 O\n0.565075 0.298273 0.498233 O\n0.157343 0.356134 0.361540 O\n0.930338 0.379956 0.282458 O\n0.926127 0.213872 0.542541 O\n0.674317 0.058728 0.883520 O\n0.392892 0.033602 0.656442 O\n0.393528 0.157468 0.339067 O\n0.573873 0.213872 0.042541 O\n0.825683 0.058728 0.383520 O\n0.107108 0.033602 0.156442 O\n",
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-H-Ni-O",
"density": 1.8077368406779175,
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"formula_full": "Ni2 H32 Cl4 O32",
"formula_reduced": "NiH16(ClO8)2",
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"updated_at": "2021-11-28T01:37:11.098000Z",
"spacegroup": 14
}
]
}