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{
"id": "mp-1212987",
"created_at": "2022-09-04T14:40:09.559283Z",
"structure_string": "Dy4 Mg4 B20 O40\n1.0\n7.655401 0.000000 0.000000\n0.000000 8.629023 0.000000\n0.000000 8.043541 9.374018\nDy Mg B O\n4 4 20 40\ndirect\n0.191831 0.945920 0.241373 Dy\n0.808169 0.054080 0.758627 Dy\n0.691831 0.054080 0.258627 Dy\n0.308169 0.945920 0.741373 Dy\n0.909099 0.526880 0.371906 Mg\n0.090901 0.473120 0.628094 Mg\n0.409099 0.473120 0.128094 Mg\n0.590901 0.526880 0.871906 Mg\n0.826632 0.912810 0.103818 B\n0.173368 0.087190 0.896182 B\n0.326632 0.087190 0.396182 B\n0.673368 0.912810 0.603818 B\n0.576050 0.659107 0.258334 B\n0.423950 0.340893 0.741666 B\n0.076050 0.340893 0.241666 B\n0.923950 0.659107 0.758334 B\n0.812390 0.477373 0.088319 B\n0.187610 0.522627 0.911681 B\n0.312390 0.522627 0.411681 B\n0.687610 0.477373 0.588319 B\n0.468262 0.722072 0.555486 B\n0.531738 0.277928 0.444514 B\n0.968262 0.277928 0.944514 B\n0.031738 0.722072 0.055486 B\n0.598156 0.846797 0.994598 B\n0.401844 0.153203 0.005402 B\n0.098156 0.153203 0.505402 B\n0.901844 0.846797 0.494598 B\n0.912880 0.312038 0.194279 O\n0.087120 0.687962 0.805721 O\n0.412880 0.687962 0.305721 O\n0.587120 0.312038 0.694279 O\n0.873249 0.673151 0.009549 O\n0.126751 0.326849 0.990451 O\n0.373249 0.326849 0.490451 O\n0.626751 0.673151 0.509549 O\n0.390561 0.906051 0.418752 O\n0.609439 0.093949 0.581248 O\n0.890561 0.093949 0.081248 O\n0.109439 0.906051 0.918752 O\n0.710532 0.804373 0.230866 O\n0.289468 0.195627 0.769134 O\n0.210532 0.195627 0.269134 O\n0.789468 0.804373 0.730866 O\n0.650708 0.422658 0.073790 O\n0.349292 0.577342 0.926210 O\n0.150708 0.577342 0.426210 O\n0.849292 0.422658 0.573790 O\n0.771199 0.973698 0.478825 O\n0.228801 0.026302 0.521175 O\n0.271199 0.026302 0.021175 O\n0.728801 0.973698 0.978825 O\n0.649880 0.453379 0.365136 O\n0.350120 0.546621 0.634864 O\n0.149880 0.546621 0.134864 O\n0.850120 0.453379 0.865136 O\n0.530573 0.689945 0.127104 O\n0.469427 0.310055 0.872896 O\n0.030573 0.310055 0.372896 O\n0.969427 0.689945 0.627104 O\n0.952560 0.883387 0.374952 O\n0.047440 0.116613 0.625048 O\n0.452560 0.116613 0.125048 O\n0.547440 0.883387 0.874952 O\n0.971823 0.766751 0.148089 O\n0.028177 0.233249 0.851911 O\n0.471823 0.233249 0.351911 O\n0.528177 0.766751 0.648089 O\n",
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"density_atomic": 0.10981294998552626,
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"formula_full": "Dy4 Mg4 B20 O40",
"formula_reduced": "DyMg(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -567.49755594,
"energy_per_atom": -8.345552293235293,
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"energy_uncorrected": -540.01755594,
"band_gap": 6.088900000000001,
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"updated_at": "2021-11-28T01:34:47.365000Z",
"spacegroup": 14
},
{
"id": "mp-1201687",
"created_at": "2022-09-04T14:47:54.913554Z",
"structure_string": "Rb4 Nb12 Te8 O48\n1.0\n4.116858 0.000000 0.000000\n0.000000 15.239820 0.000000\n0.000000 0.000000 17.828331\nRb Nb Te O\n4 12 8 48\ndirect\n0.219386 0.074026 0.750000 Rb\n0.780614 0.925974 0.250000 Rb\n0.219386 0.425974 0.250000 Rb\n0.780614 0.574026 0.750000 Rb\n0.240176 0.793141 0.750000 Nb\n0.759824 0.206859 0.250000 Nb\n0.240176 0.706859 0.250000 Nb\n0.759824 0.293141 0.750000 Nb\n0.765554 0.150782 0.569418 Nb\n0.234446 0.849218 0.069418 Nb\n0.765554 0.349218 0.430582 Nb\n0.234446 0.650782 0.930582 Nb\n0.234446 0.849218 0.430582 Nb\n0.765554 0.150782 0.930582 Nb\n0.234446 0.650782 0.569418 Nb\n0.765554 0.349218 0.069418 Nb\n0.613574 0.913730 0.596769 Te\n0.386426 0.086270 0.096769 Te\n0.613574 0.586270 0.403231 Te\n0.386426 0.413730 0.903231 Te\n0.386426 0.086270 0.403231 Te\n0.613574 0.913730 0.903231 Te\n0.386426 0.413730 0.596769 Te\n0.613574 0.586270 0.096769 Te\n0.284769 0.932012 0.523219 O\n0.715231 0.067988 0.023219 O\n0.284769 0.567988 0.476781 O\n0.715231 0.432012 0.976781 O\n0.715231 0.067988 0.476781 O\n0.284769 0.932012 0.976781 O\n0.715231 0.432012 0.523219 O\n0.284769 0.567988 0.023219 O\n0.698511 0.030946 0.627341 O\n0.301489 0.969054 0.127341 O\n0.698511 0.469054 0.372659 O\n0.301489 0.530946 0.872659 O\n0.301489 0.969054 0.372659 O\n0.698511 0.030946 0.872659 O\n0.301489 0.530946 0.627341 O\n0.698511 0.469054 0.127341 O\n0.296517 0.895014 0.673409 O\n0.703483 0.104986 0.173409 O\n0.296517 0.604986 0.326591 O\n0.703483 0.395014 0.826591 O\n0.703483 0.104986 0.326591 O\n0.296517 0.895014 0.826591 O\n0.703483 0.395014 0.673409 O\n0.296517 0.604986 0.173409 O\n0.293046 0.707751 0.667794 O\n0.706954 0.292249 0.167794 O\n0.293046 0.792249 0.332206 O\n0.706954 0.207751 0.832206 O\n0.706954 0.292249 0.332206 O\n0.293046 0.707751 0.832206 O\n0.706954 0.207751 0.667794 O\n0.293046 0.792249 0.167794 O\n0.795697 0.799288 0.750000 O\n0.204303 0.200712 0.250000 O\n0.795697 0.700712 0.250000 O\n0.204303 0.299288 0.750000 O\n0.703515 0.250000 0.500000 O\n0.296485 0.750000 0.000000 O\n0.296485 0.750000 0.500000 O\n0.703515 0.250000 0.000000 O\n0.207914 0.146852 0.567937 O\n0.792086 0.853148 0.067937 O\n0.207914 0.353148 0.432063 O\n0.792086 0.646852 0.932063 O\n0.792086 0.853148 0.432063 O\n0.207914 0.146852 0.932063 O\n0.792086 0.646852 0.567937 O\n0.207914 0.353148 0.067937 O\n",
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"elements": [
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"Te",
"O"
],
"chemical_system": "Nb-O-Rb-Te",
"density": 4.8181113709505485,
"density_atomic": 0.06436889931445189,
"volume": 1118.5526048576505,
"volume_molar": 9.355668380440877,
"formula_full": "Rb4 Nb12 Te8 O48",
"formula_reduced": "RbNb3(TeO6)2",
"formula_anonymous": "AB2C3D12",
"energy": -567.53275449,
"energy_per_atom": -7.882399367916666,
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"updated_at": "2021-11-28T01:38:21.724000Z",
"spacegroup": 57
},
{
"id": "mp-1209670",
"created_at": "2022-09-04T14:40:02.751338Z",
"structure_string": "Pr4 Mg4 B20 O40\n1.0\n7.695378 0.000000 0.000000\n0.000000 8.772014 0.000000\n0.000000 8.332683 9.537517\nPr Mg B O\n4 4 20 40\ndirect\n0.183015 0.948625 0.235156 Pr\n0.816985 0.051375 0.764844 Pr\n0.683015 0.051375 0.264844 Pr\n0.316985 0.948625 0.735156 Pr\n0.909670 0.518486 0.375810 Mg\n0.090330 0.481514 0.624190 Mg\n0.409670 0.481514 0.124190 Mg\n0.590330 0.518486 0.875810 Mg\n0.826122 0.908092 0.106733 B\n0.173878 0.091908 0.893267 B\n0.326122 0.091908 0.393267 B\n0.673878 0.908092 0.606733 B\n0.579230 0.651931 0.261476 B\n0.420770 0.348069 0.738524 B\n0.079230 0.348069 0.238524 B\n0.920770 0.651931 0.761476 B\n0.815449 0.482756 0.086950 B\n0.184551 0.517244 0.913050 B\n0.315449 0.517244 0.413050 B\n0.684551 0.482756 0.586950 B\n0.466246 0.725234 0.555863 B\n0.533754 0.274766 0.444137 B\n0.966246 0.274766 0.944137 B\n0.033754 0.725234 0.055863 B\n0.597918 0.842391 0.002207 B\n0.402082 0.157609 0.997793 B\n0.097918 0.157609 0.497793 B\n0.902082 0.842391 0.502207 B\n0.916412 0.319531 0.191772 O\n0.083588 0.680469 0.808228 O\n0.416412 0.680469 0.308228 O\n0.583588 0.319531 0.691772 O\n0.877473 0.676642 0.010093 O\n0.122527 0.323358 0.989907 O\n0.377473 0.323358 0.489907 O\n0.622527 0.676642 0.510093 O\n0.391827 0.910756 0.419133 O\n0.608173 0.089244 0.580867 O\n0.891827 0.089244 0.080867 O\n0.108173 0.910756 0.919133 O\n0.714242 0.795101 0.234047 O\n0.285758 0.204899 0.765953 O\n0.214242 0.204899 0.265953 O\n0.785758 0.795101 0.734047 O\n0.654102 0.433849 0.069289 O\n0.345898 0.566151 0.930711 O\n0.154102 0.566151 0.430711 O\n0.845898 0.433849 0.569289 O\n0.775002 0.969647 0.486221 O\n0.224998 0.030353 0.513779 O\n0.275002 0.030353 0.013779 O\n0.724998 0.969647 0.986221 O\n0.652635 0.447274 0.366992 O\n0.347365 0.552726 0.633008 O\n0.152635 0.552726 0.133008 O\n0.847365 0.447274 0.866992 O\n0.533487 0.683822 0.133070 O\n0.466513 0.316178 0.866930 O\n0.033487 0.316178 0.366930 O\n0.966513 0.683822 0.633070 O\n0.953557 0.875494 0.386747 O\n0.046443 0.124506 0.613253 O\n0.453557 0.124506 0.113253 O\n0.546443 0.875494 0.886747 O\n0.973086 0.766042 0.147803 O\n0.026914 0.233958 0.852197 O\n0.473086 0.233958 0.352197 O\n0.526914 0.766042 0.647803 O\n",
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"formula_full": "Pr4 Mg4 B20 O40",
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"energy": -567.53439518,
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"updated_at": "2021-11-28T01:34:44.138000Z",
"spacegroup": 14
},
{
"id": "mp-1196190",
"created_at": "2022-09-04T14:40:55.280369Z",
"structure_string": "K2 H50 C26 N4 O16\n1.0\n14.716882 0.000000 0.000000\n0.000000 8.615680 0.000000\n0.000000 1.897168 8.431213\nK H C N O\n2 50 26 4 16\ndirect\n0.247408 0.821291 0.261929 K\n0.752592 0.821291 0.761929 K\n0.264131 0.725401 0.702322 H\n0.735869 0.725401 0.202322 H\n0.517967 0.817521 0.321932 H\n0.482033 0.817521 0.821932 H\n0.554315 0.793568 0.130994 H\n0.445685 0.793568 0.630994 H\n0.432212 0.586042 0.138815 H\n0.567788 0.586042 0.638815 H\n0.519184 0.533683 0.286960 H\n0.480816 0.533683 0.786960 H\n0.412934 0.350322 0.454652 H\n0.587066 0.350322 0.954652 H\n0.334005 0.402600 0.293895 H\n0.665995 0.402600 0.793895 H\n0.262837 0.293666 0.559632 H\n0.737163 0.293666 0.059632 H\n0.303252 0.464939 0.626399 H\n0.696748 0.464939 0.126399 H\n0.144229 0.540663 0.654798 H\n0.855771 0.540663 0.154798 H\n0.107289 0.371515 0.582355 H\n0.892711 0.371515 0.082355 H\n0.038528 0.557271 0.344199 H\n0.961472 0.557271 0.844199 H\n0.988683 0.573103 0.528967 H\n0.011317 0.573103 0.028967 H\n0.943810 0.850096 0.426247 H\n0.056190 0.850096 0.926247 H\n0.983840 0.825614 0.237786 H\n0.016160 0.825614 0.737786 H\n0.979381 0.109684 0.272837 H\n0.020619 0.109684 0.772837 H\n0.065930 0.058706 0.422168 H\n0.934070 0.058706 0.922168 H\n0.164417 0.244526 0.262081 H\n0.835583 0.244526 0.762081 H\n0.085212 0.291745 0.100674 H\n0.914788 0.291745 0.600674 H\n0.197756 0.165026 0.937458 H\n0.802244 0.165026 0.437458 H\n0.233702 0.346958 0.990119 H\n0.766298 0.346958 0.490119 H\n0.394142 0.273722 0.979728 H\n0.605858 0.273722 0.479728 H\n0.354253 0.104064 0.909892 H\n0.645747 0.104064 0.409892 H\n0.511083 0.071289 0.035630 H\n0.488917 0.071289 0.535630 H\n0.460761 0.087341 0.220120 H\n0.539239 0.087341 0.720120 H\n0.495260 0.784004 0.211656 C\n0.504740 0.784004 0.711656 C\n0.461183 0.614708 0.247453 C\n0.538817 0.614708 0.747453 C\n0.358491 0.434815 0.403561 C\n0.641509 0.434815 0.903561 C\n0.281716 0.420458 0.521199 C\n0.718284 0.420458 0.021199 C\n0.128334 0.497704 0.546078 C\n0.871666 0.497704 0.046078 C\n0.051573 0.594567 0.457006 C\n0.948427 0.594567 0.957006 C\n0.004249 0.860068 0.348948 C\n0.995751 0.860068 0.848948 C\n0.037621 0.029660 0.313286 C\n0.962379 0.029660 0.813286 C\n0.140067 0.209049 0.153830 C\n0.859933 0.209049 0.653830 C\n0.217130 0.219974 0.037050 C\n0.782870 0.219974 0.537050 C\n0.371688 0.148177 0.017171 C\n0.628312 0.148177 0.517171 C\n0.448004 0.050592 0.107009 C\n0.551996 0.050592 0.607009 C\n0.252198 0.823956 0.762656 C\n0.747802 0.823956 0.262656 C\n0.238407 0.797680 0.920201 N\n0.761593 0.797680 0.420201 N\n0.251697 0.977186 0.682363 N\n0.748303 0.977186 0.182363 N\n0.423742 0.886323 0.138067 O\n0.576258 0.886323 0.638067 O\n0.393271 0.594062 0.368433 O\n0.606729 0.594062 0.868433 O\n0.206121 0.511972 0.445971 O\n0.793879 0.511972 0.945971 O\n0.075641 0.758683 0.425612 O\n0.924359 0.758683 0.925612 O\n0.105856 0.049631 0.193060 O\n0.894144 0.049631 0.693060 O\n0.294295 0.138305 0.117957 O\n0.705705 0.138305 0.617957 O\n0.240119 0.651293 0.995447 O\n0.759881 0.651293 0.495447 O\n0.266357 0.999273 0.532797 O\n0.733643 0.999273 0.032797 O\n",
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"formula_full": "K2 H50 C26 N4 O16",
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},
{
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