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{
"id": "mp-25995",
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"structure_string": "Li16 Co4 P8 O32\n1.0\n10.424929 0.000000 0.000000\n0.000000 8.207474 0.000000\n0.000000 2.106424 7.968936\nLi Co P O\n16 4 8 32\ndirect\n0.427430 0.227691 0.522136 Li\n0.927430 0.272309 0.477864 Li\n0.651582 0.849759 0.148829 Li\n0.662639 0.342508 0.654634 Li\n0.348418 0.150241 0.851171 Li\n0.664225 0.099500 0.397922 Li\n0.151582 0.650241 0.851171 Li\n0.835775 0.599500 0.397922 Li\n0.162639 0.157492 0.345366 Li\n0.072570 0.727691 0.522136 Li\n0.848418 0.349759 0.148829 Li\n0.837361 0.842508 0.654634 Li\n0.164225 0.400500 0.602078 Li\n0.337361 0.657492 0.345366 Li\n0.335775 0.900500 0.602078 Li\n0.572570 0.772309 0.477864 Li\n0.656173 0.589397 0.906149 Co\n0.843827 0.089397 0.906149 Co\n0.156173 0.910603 0.093851 Co\n0.343827 0.410603 0.093851 Co\n0.592017 0.473916 0.289779 P\n0.092017 0.026084 0.710221 P\n0.907983 0.973916 0.289779 P\n0.906707 0.465324 0.767570 P\n0.407983 0.526084 0.710221 P\n0.093293 0.534676 0.232430 P\n0.593293 0.965324 0.767570 P\n0.406707 0.034676 0.232430 P\n0.670150 0.115446 0.803967 O\n0.604186 0.814972 0.927911 O\n0.829850 0.615446 0.803967 O\n0.650217 0.628833 0.338563 O\n0.898724 0.813094 0.437588 O\n0.167226 0.058721 0.862611 O\n0.395814 0.185028 0.072089 O\n0.047082 0.521406 0.726050 O\n0.447140 0.509075 0.245453 O\n0.547082 0.978594 0.273950 O\n0.952918 0.478594 0.273950 O\n0.398724 0.686906 0.562412 O\n0.845291 0.411848 0.616749 O\n0.345291 0.088152 0.383251 O\n0.849783 0.128833 0.338563 O\n0.452918 0.021406 0.726050 O\n0.154709 0.588152 0.383251 O\n0.332774 0.558721 0.862611 O\n0.947140 0.990925 0.754547 O\n0.101276 0.186906 0.562412 O\n0.349783 0.371167 0.661437 O\n0.052860 0.009075 0.245453 O\n0.150217 0.871167 0.661437 O\n0.667226 0.441279 0.137389 O\n0.170150 0.384554 0.196033 O\n0.601276 0.313094 0.437588 O\n0.654709 0.911848 0.616749 O\n0.329850 0.884554 0.196033 O\n0.895814 0.314972 0.927911 O\n0.552860 0.490925 0.754547 O\n0.104186 0.685028 0.072089 O\n0.832774 0.941279 0.137389 O\n",
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],
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"formula_full": "Li16 Co4 P8 O32",
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"updated_at": "2021-11-28T01:38:26.689000Z",
"spacegroup": 14
},
{
"id": "mp-1205366",
"created_at": "2022-09-04T14:39:18.991672Z",
"structure_string": "Lu4 Rh4 O12\n1.0\n5.231085 0.000000 0.000000\n0.000000 5.721164 0.000000\n0.000000 0.000000 7.594166\nLu Rh O\n4 4 12\ndirect\n0.529886 0.584213 0.250000 Lu\n0.970114 0.084213 0.250000 Lu\n0.470114 0.415787 0.750000 Lu\n0.029886 0.915787 0.750000 Lu\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.356104 0.939910 0.250000 O\n0.143896 0.439910 0.250000 O\n0.643896 0.060090 0.750000 O\n0.856104 0.560090 0.750000 O\n0.825803 0.813235 0.067585 O\n0.674197 0.313235 0.432415 O\n0.174197 0.186765 0.567585 O\n0.325803 0.686765 0.932415 O\n0.174197 0.186765 0.932415 O\n0.325803 0.686765 0.567585 O\n0.825803 0.813235 0.432415 O\n0.674197 0.313235 0.067585 O\n",
"nsites": 20,
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"elements": [
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"density": 9.523534119416626,
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"volume": 227.27740404984675,
"volume_molar": 6.843482593777856,
"formula_full": "Lu4 Rh4 O12",
"formula_reduced": "LuRhO3",
"formula_anonymous": "ABC3",
"energy": -159.16044913,
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"updated_at": "2021-11-28T01:34:41.169000Z",
"spacegroup": 62
},
{
"id": "mp-1226060",
"created_at": "2022-09-04T14:40:22.065705Z",
"structure_string": "Co4 Sb1 O8\n1.0\n2.993065 5.101282 0.000000\n-2.993065 5.101282 0.000000\n0.000000 3.257386 4.837744\nCo Sb O\n4 1 8\ndirect\n0.381980 0.381980 0.888775 Co\n0.618020 0.618020 0.111225 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Sb\n0.255955 0.255955 0.293892 O\n0.241627 0.241627 0.754236 O\n0.262464 0.782968 0.740647 O\n0.782968 0.262464 0.740647 O\n0.744045 0.744045 0.706108 O\n0.758373 0.758373 0.245764 O\n0.737536 0.217032 0.259353 O\n0.217032 0.737536 0.259353 O\n",
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],
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"density": 5.457066173190034,
"density_atomic": 0.0879984440311463,
"volume": 147.7298848079491,
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"formula_full": "Co4 Sb1 O8",
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"formula_anonymous": "AB4C8",
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},
{
"id": "mp-1048148",
"created_at": "2022-09-04T14:47:47.036814Z",
"structure_string": "Al2 Cu3 O6\n1.0\n1.440373 5.713200 0.000000\n-1.440373 5.713200 0.000000\n0.000000 4.505220 7.595049\nAl Cu O\n2 3 6\ndirect\n0.334393 0.334393 0.827445 Al\n0.665607 0.665607 0.172555 Al\n0.000000 0.000000 0.000000 Cu\n0.664634 0.664634 0.670668 Cu\n0.335366 0.335366 0.329332 Cu\n0.794667 0.794667 0.726124 O\n0.481424 0.481424 0.343044 O\n0.145476 0.145476 0.036718 O\n0.854524 0.854524 0.963282 O\n0.518576 0.518576 0.656956 O\n0.205333 0.205333 0.273876 O\n",
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],
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"density": 4.524551638418188,
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"volume": 125.0014282241083,
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"formula_full": "Al2 Cu3 O6",
"formula_reduced": "Al2(CuO2)3",
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{
"id": "mp-754165",
"created_at": "2022-09-04T14:39:28.482401Z",
"structure_string": "Sc2 Ga2 O6\n1.0\n1.662790 -2.880037 0.000000\n1.662790 2.880037 0.000000\n0.000000 0.000000 11.864690\nSc Ga O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.333333 0.666667 0.083555 O\n0.000000 0.000000 0.250000 O\n0.333333 0.666667 0.416445 O\n0.000000 0.000000 0.750000 O\n0.666667 0.333333 0.583555 O\n0.666667 0.333333 0.916445 O\n",
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],
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},
{
"id": "mp-1202495",
"created_at": "2022-09-04T14:45:53.875548Z",
"structure_string": "Tb8 Ni88 C12\n1.0\n-5.638241 -7.471811 -0.000000\n-5.638241 7.471811 0.000000\n0.000000 0.000000 -14.566190\nTb Ni C\n8 88 12\ndirect\n0.814815 0.685185 0.250000 Tb\n0.685185 0.814815 0.750000 Tb\n0.185185 0.314815 0.750000 Tb\n0.314815 0.185185 0.250000 Tb\n0.707029 0.292971 0.528002 Tb\n0.292971 0.707029 0.471998 Tb\n0.792971 0.207029 0.028002 Tb\n0.207029 0.792971 0.971998 Tb\n0.928450 0.430463 0.181735 Ni\n0.430463 0.928450 0.818265 Ni\n0.930463 0.428450 0.681735 Ni\n0.428450 0.930463 0.318265 Ni\n0.071550 0.569537 0.818265 Ni\n0.569537 0.071550 0.181735 Ni\n0.069537 0.571550 0.318265 Ni\n0.571550 0.069537 0.681735 Ni\n0.560723 0.439277 0.341960 Ni\n0.439277 0.560723 0.658040 Ni\n0.939277 0.060723 0.841960 Ni\n0.060723 0.939277 0.158040 Ni\n0.008544 0.768413 0.421954 Ni\n0.768413 0.008544 0.578046 Ni\n0.268413 0.508544 0.921954 Ni\n0.508544 0.268413 0.078046 Ni\n0.991456 0.231587 0.578046 Ni\n0.231587 0.991456 0.421954 Ni\n0.731587 0.491456 0.078046 Ni\n0.491456 0.731587 0.921954 Ni\n0.751899 0.597587 0.450093 Ni\n0.597587 0.751899 0.549907 Ni\n0.097587 0.251899 0.950093 Ni\n0.251899 0.097587 0.049907 Ni\n0.248101 0.402413 0.549907 Ni\n0.402413 0.248101 0.450093 Ni\n0.902413 0.748101 0.049907 Ni\n0.748101 0.902413 0.950093 Ni\n0.140670 0.211954 0.427017 Ni\n0.211954 0.140670 0.572983 Ni\n0.711954 0.640670 0.927017 Ni\n0.640670 0.711954 0.072983 Ni\n0.859330 0.788046 0.572983 Ni\n0.788046 0.859330 0.427017 Ni\n0.288046 0.359330 0.072983 Ni\n0.359330 0.288046 0.927017 Ni\n0.821459 0.395769 0.343880 Ni\n0.395769 0.821459 0.656120 Ni\n0.895769 0.321459 0.843880 Ni\n0.321459 0.895769 0.156120 Ni\n0.178541 0.604231 0.656120 Ni\n0.604231 0.178541 0.343880 Ni\n0.104231 0.678541 0.156120 Ni\n0.678541 0.104231 0.843880 Ni\n0.949106 0.797136 0.869767 Ni\n0.797136 0.949106 0.130233 Ni\n0.297136 0.449106 0.369767 Ni\n0.449106 0.297136 0.630233 Ni\n0.050894 0.202864 0.130233 Ni\n0.202864 0.050894 0.869767 Ni\n0.702864 0.550894 0.630233 Ni\n0.550894 0.702864 0.369767 Ni\n0.046575 0.293137 0.298798 Ni\n0.293137 0.046575 0.701202 Ni\n0.793137 0.546575 0.798798 Ni\n0.546575 0.793137 0.201202 Ni\n0.953425 0.706863 0.701202 Ni\n0.706863 0.953425 0.298798 Ni\n0.206863 0.453425 0.201202 Ni\n0.453425 0.206863 0.798798 Ni\n0.819371 0.180629 0.233090 Ni\n0.180629 0.819371 0.766910 Ni\n0.680629 0.319371 0.733090 Ni\n0.319371 0.680629 0.266910 Ni\n0.855707 0.144293 0.413555 Ni\n0.144293 0.855707 0.586445 Ni\n0.644293 0.355707 0.913555 Ni\n0.355707 0.644293 0.086445 Ni\n0.997920 0.002080 0.325425 Ni\n0.002080 0.997920 0.674575 Ni\n0.502080 0.497920 0.825425 Ni\n0.497920 0.502080 0.174575 Ni\n0.658381 0.341619 0.211722 Ni\n0.341619 0.658381 0.788278 Ni\n0.841619 0.158381 0.711722 Ni\n0.158381 0.841619 0.288278 Ni\n0.000000 -0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.089990 0.467734 0.048368 Ni\n0.467734 0.089990 0.951632 Ni\n0.967734 0.589990 0.548368 Ni\n0.589990 0.967734 0.451632 Ni\n0.910010 0.532266 0.951632 Ni\n0.532266 0.910010 0.048368 Ni\n0.032266 0.410010 0.451632 Ni\n0.410010 0.032266 0.548368 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 -0.000000 -0.000000 Ni\n0.945385 0.054615 0.211509 C\n0.054615 0.945385 0.788491 C\n0.554615 0.445385 0.711509 C\n0.445385 0.554615 0.288491 C\n0.932049 0.557561 0.416407 C\n0.557561 0.932049 0.583593 C\n0.057561 0.432049 0.916407 C\n0.432049 0.057561 0.083593 C\n0.067951 0.442439 0.583593 C\n0.442439 0.067951 0.416407 C\n0.942439 0.567951 0.083593 C\n0.567951 0.942439 0.916407 C\n",
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"formula_full": "Tb8 Ni88 C12",
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},
{
"id": "mp-755979",
"created_at": "2022-09-04T14:40:07.668722Z",
"structure_string": "V4 Co2 O12\n1.0\n2.505685 -1.508890 -4.239552\n-2.101732 7.360972 -4.152021\n2.927826 1.669982 4.097517\nV Co O\n4 2 12\ndirect\n0.965432 0.988271 0.964329 V\n0.726794 0.232392 0.458316 V\n0.464610 0.487348 0.963472 V\n0.226249 0.732677 0.457858 V\n0.559315 0.849609 0.107495 Co\n0.060597 0.350693 0.110017 Co\n0.511586 0.378981 0.279927 O\n0.011244 0.879336 0.280311 O\n0.475543 0.068539 0.287223 O\n0.974085 0.568861 0.284978 O\n0.943269 0.192510 0.278502 O\n0.443418 0.692860 0.279280 O\n0.608003 0.338686 0.797445 O\n0.110124 0.839839 0.798423 O\n0.097562 0.432559 0.780733 O\n0.599014 0.932550 0.780956 O\n0.988634 0.143011 0.797660 O\n0.486922 0.642081 0.796273 O\n",
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{
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{
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"formula_full": "Li4 Ru4 N4",
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{
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{
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"structure_string": "Li4 Co2 C4 O12\n1.0\n-0.000284 -8.246873 -2.827622\n-5.356268 0.001000 -2.829509\n-0.000144 0.002358 -5.658815\nLi Co C O\n4 2 4 12\ndirect\n0.659285 0.913610 0.534726 Li\n0.159274 0.586491 0.698106 Li\n0.840592 0.413756 0.442517 Li\n0.340620 0.086188 0.106748 Li\n0.499662 0.500266 0.244720 Co\n0.999687 0.999812 0.995286 Co\n0.694500 0.951227 0.970626 C\n0.194586 0.548827 0.171404 C\n0.805489 0.451149 0.915105 C\n0.305515 0.048678 0.616698 C\n0.772106 0.040009 0.711208 O\n0.763031 0.933643 0.153290 O\n0.544664 0.871959 0.062721 O\n0.044815 0.628354 0.183666 O\n0.262864 0.566362 0.336772 O\n0.272393 0.459809 0.001038 O\n0.728590 0.540885 0.731998 O\n0.736624 0.434278 0.165723 O\n0.955195 0.370967 0.858818 O\n0.455297 0.128650 0.480669 O\n0.236489 0.065595 0.850404 O\n0.228723 0.959485 0.522766 O\n",
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{
"id": "mp-851119",
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"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.302323 0.000000 0.000000\n-0.073027 5.817269 0.000000\n-0.071856 -2.760602 16.209707\nLi Mn B O\n4 8 8 24\ndirect\n0.162401 0.060064 0.615000 Li\n0.329383 0.192400 0.134715 Li\n0.670617 0.807600 0.865285 Li\n0.837599 0.939936 0.385000 Li\n0.300536 0.299737 0.958266 Mn\n0.806985 0.035688 0.213002 Mn\n0.684481 0.217438 0.535238 Mn\n0.807808 0.544831 0.707645 Mn\n0.192192 0.455169 0.292355 Mn\n0.315519 0.782562 0.464762 Mn\n0.193015 0.964312 0.786998 Mn\n0.699464 0.700263 0.041734 Mn\n0.674641 0.047032 0.704603 B\n0.174722 0.286736 0.458139 B\n0.322868 0.469820 0.796238 B\n0.823334 0.206116 0.049673 B\n0.176666 0.793884 0.950327 B\n0.677132 0.530180 0.203762 B\n0.825278 0.713264 0.541861 B\n0.325359 0.952968 0.295397 B\n0.417010 0.032641 0.696236 O\n0.815568 0.174611 0.654475 O\n0.305368 0.152825 0.508426 O\n0.673415 0.347393 0.009564 O\n0.196336 0.073736 0.242053 O\n0.195591 0.298798 0.833103 O\n0.685918 0.054643 0.093694 O\n0.922251 0.253581 0.444849 O\n0.574221 0.501359 0.802892 O\n0.078725 0.217950 0.052129 O\n0.306459 0.440794 0.416870 O\n0.831019 0.381590 0.240857 O\n0.168981 0.618410 0.759143 O\n0.693541 0.559206 0.583130 O\n0.921275 0.782050 0.947871 O\n0.425779 0.498641 0.197108 O\n0.077749 0.746419 0.555151 O\n0.314082 0.945357 0.906306 O\n0.804409 0.701202 0.166897 O\n0.803664 0.926264 0.757947 O\n0.326585 0.652607 0.990436 O\n0.694632 0.847175 0.491574 O\n0.184432 0.825389 0.345525 O\n0.582990 0.967359 0.303764 O\n",
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}