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{
"id": "mp-1177594",
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.090374 0.000000 0.000000\n0.000000 10.464244 0.000000\n0.000000 0.013108 14.301449\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749354 0.001486 0.667058 Li\n0.250310 0.001112 0.999681 Li\n0.749690 0.001112 0.999681 Li\n0.250372 0.001448 0.333333 Li\n0.749628 0.001448 0.333333 Li\n0.250646 0.001486 0.667058 Li\n0.250556 0.498764 0.500579 Li\n0.749444 0.498764 0.500579 Li\n0.250532 0.498544 0.166989 Li\n0.749468 0.498544 0.166989 Li\n0.250960 0.498880 0.832974 Li\n0.749040 0.498880 0.832974 Li\n0.500000 0.781289 0.160036 Mn\n0.000000 0.718590 0.660210 Mn\n0.000000 0.719595 0.993066 Mn\n0.000000 0.719193 0.326987 Mn\n0.500000 0.781331 0.492837 Fe\n0.500000 0.781485 0.825420 Fe\n0.500000 0.279876 0.007876 Fe\n0.500000 0.279794 0.341716 Fe\n0.500000 0.276987 0.674031 Co\n0.000000 0.222024 0.840009 Co\n0.000000 0.218884 0.506482 Co\n0.000000 0.218519 0.172787 Co\n0.000000 0.908939 0.806459 P\n0.000000 0.909547 0.139014 P\n0.000000 0.908701 0.473364 P\n0.500000 0.591824 0.305973 P\n0.500000 0.592500 0.638378 P\n0.500000 0.592419 0.970896 P\n0.000000 0.403455 0.361107 P\n0.000000 0.403567 0.027734 P\n0.000000 0.403024 0.694209 P\n0.500000 0.095331 0.860427 P\n0.500000 0.096614 0.194288 P\n0.500000 0.096092 0.527615 P\n0.500000 0.959676 0.237063 O\n0.500000 0.958697 0.569429 O\n0.500000 0.957622 0.902001 O\n0.000000 0.906253 0.580594 O\n0.000000 0.906078 0.913906 O\n0.000000 0.905819 0.246351 O\n0.201690 0.838828 0.094357 O\n0.798310 0.838828 0.094357 O\n0.202883 0.837339 0.429488 O\n0.797117 0.837339 0.429488 O\n0.202774 0.837052 0.762802 O\n0.797226 0.837052 0.762802 O\n0.701456 0.663115 0.592875 O\n0.298544 0.663115 0.592875 O\n0.702238 0.662166 0.260894 O\n0.297762 0.662166 0.260894 O\n0.701854 0.663233 0.926186 O\n0.298146 0.663233 0.926186 O\n0.500000 0.595702 0.413259 O\n0.500000 0.595165 0.078531 O\n0.500000 0.596946 0.745951 O\n0.000000 0.540402 0.403008 O\n0.000000 0.540651 0.069517 O\n0.000000 0.540246 0.736291 O\n0.500000 0.454549 0.264710 O\n0.500000 0.454800 0.930499 O\n0.500000 0.453936 0.599036 O\n0.000000 0.401636 0.253338 O\n0.000000 0.401317 0.920055 O\n0.000000 0.401470 0.586590 O\n0.202262 0.332620 0.072303 O\n0.202143 0.332438 0.405716 O\n0.203530 0.332274 0.738362 O\n0.796470 0.332274 0.738362 O\n0.797738 0.332620 0.072303 O\n0.797857 0.332438 0.405716 O\n0.704200 0.165397 0.904259 O\n0.295800 0.165397 0.904259 O\n0.704296 0.167048 0.238082 O\n0.703280 0.167651 0.571823 O\n0.295704 0.167048 0.238082 O\n0.296720 0.167651 0.571823 O\n0.500000 0.098308 0.752618 O\n0.500000 0.096657 0.420058 O\n0.500000 0.096363 0.086661 O\n0.000000 0.045866 0.764640 O\n0.000000 0.047422 0.098062 O\n0.000000 0.046053 0.431377 O\n",
"nsites": 84,
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"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.464855412752523,
"density_atomic": 0.09216105206779897,
"volume": 911.4479285480028,
"volume_molar": 6.534366334674399,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.8447425300001,
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"energy_uncorrected": -578.62074253,
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"updated_at": "2021-11-28T01:36:48.731000Z",
"spacegroup": 6
},
{
"id": "mp-777855",
"created_at": "2022-09-04T14:43:01.267021Z",
"structure_string": "Li4 Nb1 Fe3 Cu2 P6 O24\n1.0\n8.736918 0.000000 0.000000\n4.183088 7.709044 0.000000\n4.268073 2.485818 7.255041\nLi Nb Fe Cu P O\n4 1 3 2 6 24\ndirect\n0.734160 0.159470 0.356451 Li\n0.311797 0.829346 0.645061 Li\n0.643062 0.309146 0.834882 Li\n0.829002 0.641523 0.313668 Li\n0.854177 0.848599 0.854292 Nb\n0.145939 0.148068 0.143486 Fe\n0.354236 0.358314 0.354230 Fe\n0.651692 0.649657 0.658229 Fe\n0.035742 0.997489 0.989869 Cu\n0.464783 0.519110 0.502256 Cu\n0.051340 0.749493 0.439666 P\n0.445976 0.044843 0.749737 P\n0.751938 0.438742 0.048589 P\n0.248963 0.540466 0.961166 P\n0.545357 0.961162 0.253312 P\n0.951837 0.248787 0.536756 P\n0.126229 0.267967 0.510007 O\n0.286206 0.530243 0.116301 O\n0.066562 0.918035 0.262489 O\n0.556614 0.111482 0.285012 O\n0.985542 0.812916 0.611617 O\n0.233559 0.593932 0.443540 O\n0.260962 0.082368 0.906487 O\n0.475148 0.214313 0.580756 O\n0.168877 0.395027 0.010182 O\n0.600461 0.436974 0.236754 O\n0.101592 0.743460 0.902875 O\n0.383960 0.025629 0.188853 O\n0.611743 0.973915 0.822583 O\n0.909348 0.252878 0.076080 O\n0.416855 0.541135 0.776756 O\n0.820238 0.606406 0.981959 O\n0.542472 0.779763 0.420299 O\n0.739688 0.896870 0.100675 O\n0.774675 0.419990 0.551323 O\n0.967384 0.187343 0.390564 O\n0.462258 0.887909 0.704491 O\n0.899632 0.098006 0.738506 O\n0.692455 0.462528 0.899589 O\n0.897538 0.693698 0.463654 O\n",
"nsites": 40,
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"density": 3.3476652648769125,
"density_atomic": 0.08185803894128757,
"volume": 488.65084623747066,
"volume_molar": 7.356810446337911,
"formula_full": "Li4 Nb1 Fe3 Cu2 P6 O24",
"formula_reduced": "Li4NbFe3Cu2(PO4)6",
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"updated_at": "2021-11-28T01:36:09.274000Z",
"spacegroup": 1
},
{
"id": "mp-776043",
"created_at": "2022-09-04T14:45:12.083140Z",
"structure_string": "Na1 Li3 Ti2 Cr2 P6 O24\n1.0\n7.808131 -4.238135 0.000000\n7.808131 4.238135 0.000000\n5.507736 0.000000 6.970907\nNa Li Ti Cr P O\n1 3 2 2 6 24\ndirect\n0.005777 0.005777 0.005777 Na\n0.275045 0.906098 0.653012 Li\n0.653012 0.275045 0.906098 Li\n0.906098 0.653012 0.275045 Li\n0.358434 0.358434 0.358434 Ti\n0.144225 0.144225 0.144225 Ti\n0.854391 0.854391 0.854391 Cr\n0.649674 0.649674 0.649674 Cr\n0.246108 0.538396 0.968988 P\n0.033651 0.754378 0.460079 P\n0.460079 0.033651 0.754378 P\n0.538396 0.968988 0.246108 P\n0.968988 0.246108 0.538396 P\n0.754378 0.460079 0.033651 P\n0.464312 0.850364 0.765860 O\n0.765860 0.464312 0.850364 O\n0.190289 0.383820 0.000975 O\n0.114391 0.745874 0.883385 O\n0.850364 0.765860 0.464312 O\n0.259256 0.108082 0.897997 O\n0.004271 0.800757 0.616639 O\n0.454562 0.511560 0.827144 O\n0.186526 0.548901 0.470612 O\n0.616639 0.004271 0.800757 O\n0.108082 0.897997 0.259256 O\n0.470612 0.186526 0.548901 O\n0.511560 0.827144 0.454562 O\n0.883385 0.114391 0.745874 O\n0.383820 0.000975 0.190289 O\n0.827144 0.454562 0.511560 O\n0.548901 0.470612 0.186526 O\n0.000975 0.190289 0.383820 O\n0.745874 0.883385 0.114391 O\n0.168452 0.210217 0.523184 O\n0.897997 0.259256 0.108082 O\n0.800757 0.616639 0.004271 O\n0.210217 0.523184 0.168452 O\n0.523184 0.168452 0.210217 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 2.927484195549238,
"density_atomic": 0.08236494915587703,
"volume": 461.36129979373106,
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"formula_full": "Na1 Li3 Ti2 Cr2 P6 O24",
"formula_reduced": "NaLi3Ti2Cr2(PO4)6",
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"updated_at": "2021-11-28T01:36:54.136000Z",
"spacegroup": 146
},
{
"id": "mp-1225031",
"created_at": "2022-09-04T14:45:12.535952Z",
"structure_string": "K2 Rb2 Cu2 H24 Se4 O28\n1.0\n12.523075 0.000000 0.000000\n0.000000 6.458896 0.000000\n0.000000 2.154840 9.016657\nK Rb Cu H Se O\n2 2 2 24 4 28\ndirect\n0.154957 0.651742 0.387257 K\n0.654957 0.348258 0.612743 K\n0.840747 0.349839 0.112276 Rb\n0.340747 0.650161 0.887724 Rb\n0.499769 0.999874 0.250697 Cu\n0.999769 0.000126 0.749303 Cu\n0.406111 0.675208 0.458024 H\n0.906111 0.324792 0.541976 H\n0.591947 0.323952 0.040486 H\n0.091947 0.676048 0.959514 H\n0.316375 0.990418 0.113871 H\n0.816375 0.009582 0.886129 H\n0.683305 0.009830 0.387825 H\n0.183305 0.990170 0.612175 H\n0.404317 0.068275 0.986704 H\n0.904317 0.931725 0.013296 H\n0.595073 0.932379 0.514068 H\n0.095073 0.067621 0.485932 H\n0.367185 0.886863 0.502746 H\n0.867185 0.113137 0.497254 H\n0.630713 0.112205 0.995335 H\n0.130713 0.887795 0.004665 H\n0.633923 0.684490 0.278116 H\n0.133923 0.315510 0.721884 H\n0.365596 0.314901 0.223666 H\n0.865596 0.685099 0.776334 H\n0.552593 0.687386 0.145170 H\n0.052593 0.312614 0.854830 H\n0.447779 0.313700 0.355129 H\n0.947779 0.686300 0.644871 H\n0.359125 0.261993 0.661576 Se\n0.859125 0.738007 0.338424 Se\n0.640524 0.739494 0.834467 Se\n0.140524 0.260506 0.165533 Se\n0.374360 0.817263 0.418652 O\n0.874360 0.182737 0.581348 O\n0.622016 0.180291 0.079836 O\n0.122016 0.819709 0.920164 O\n0.427831 0.235443 0.819498 O\n0.927831 0.764557 0.180502 O\n0.569792 0.762908 0.678600 O\n0.069792 0.237092 0.321400 O\n0.558016 0.718349 0.245961 O\n0.058016 0.281651 0.754039 O\n0.441847 0.281778 0.254538 O\n0.941847 0.718222 0.745462 O\n0.391217 0.965569 0.084506 O\n0.891217 0.034431 0.915494 O\n0.608562 0.036518 0.416781 O\n0.108562 0.963482 0.583219 O\n0.317558 0.023485 0.639508 O\n0.817558 0.976515 0.360492 O\n0.681598 0.979598 0.854813 O\n0.181598 0.020402 0.145187 O\n0.439368 0.381362 0.521656 O\n0.939368 0.618638 0.478344 O\n0.563973 0.619127 0.978390 O\n0.063973 0.380873 0.021610 O\n0.252318 0.418857 0.663479 O\n0.752318 0.581143 0.336521 O\n0.746645 0.582929 0.828041 O\n0.246645 0.417071 0.171959 O\n",
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"elements": [
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],
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"density": 2.650794314801125,
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"formula_full": "K2 Rb2 Cu2 H24 Se4 O28",
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"energy": -330.28377903,
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"updated_at": "2021-11-28T01:36:54.672000Z",
"spacegroup": 4
},
{
"id": "mp-773025",
"created_at": "2022-09-04T14:45:14.929642Z",
"structure_string": "H48 Pt1 W6 C8 N24 O24\n1.0\n8.346495 -6.558958 0.000000\n8.346495 6.558958 0.000000\n3.192245 0.000000 10.123907\nH Pt W C N O\n48 1 6 8 24 24\ndirect\n0.862740 0.042277 0.721465 H\n0.854788 0.171128 0.350427 H\n0.885387 0.209687 0.493111 H\n0.957723 0.278535 0.137260 H\n0.649573 0.145212 0.828872 H\n0.478452 0.006914 0.361961 H\n0.506889 0.114613 0.790313 H\n0.923170 0.552426 0.678755 H\n0.993086 0.638039 0.521548 H\n0.953737 0.598270 0.865032 H\n0.580416 0.273072 0.381234 H\n0.761503 0.466026 0.529327 H\n0.790313 0.506889 0.114613 H\n0.321245 0.076830 0.447574 H\n0.401731 0.134968 0.046263 H\n0.470673 0.238497 0.533974 H\n0.618766 0.419584 0.726928 H\n0.828872 0.649573 0.145212 H\n0.278535 0.137260 0.957723 H\n0.726928 0.618766 0.419584 H\n0.447574 0.321245 0.076830 H\n0.134968 0.046263 0.401730 H\n0.638039 0.521548 0.993086 H\n0.533974 0.470673 0.238497 H\n0.466026 0.529327 0.761503 H\n0.361961 0.478452 0.006914 H\n0.865032 0.953737 0.598270 H\n0.552426 0.678755 0.923170 H\n0.273072 0.381234 0.580416 H\n0.721465 0.862740 0.042277 H\n0.171128 0.350427 0.854788 H\n0.381234 0.580416 0.273072 H\n0.529327 0.761503 0.466026 H\n0.598270 0.865032 0.953737 H\n0.678755 0.923170 0.552426 H\n0.209687 0.493111 0.885387 H\n0.238497 0.533974 0.470673 H\n0.419584 0.726928 0.618766 H\n0.046263 0.401730 0.134968 H\n0.006914 0.361961 0.478452 H\n0.076830 0.447574 0.321245 H\n0.493111 0.885387 0.209687 H\n0.521548 0.993086 0.638039 H\n0.350427 0.854788 0.171128 H\n0.042277 0.721465 0.862740 H\n0.114613 0.790313 0.506889 H\n0.145212 0.828872 0.649573 H\n0.137260 0.957723 0.278535 H\n0.000000 0.000000 0.000000 Pt\n0.896567 0.287098 0.819956 W\n0.712902 0.180044 0.103433 W\n0.180044 0.103433 0.712902 W\n0.819956 0.896567 0.287098 W\n0.287098 0.819956 0.896567 W\n0.103433 0.712902 0.180044 W\n0.968638 0.312990 0.318764 C\n0.681236 0.031362 0.687010 C\n0.687010 0.681236 0.031362 C\n0.585003 0.585003 0.585003 C\n0.414997 0.414997 0.414997 C\n0.312990 0.318764 0.968638 C\n0.318764 0.968638 0.312990 C\n0.031362 0.687010 0.681236 C\n0.812994 0.011820 0.664812 N\n0.898396 0.223467 0.393032 N\n0.988180 0.335188 0.187006 N\n0.606968 0.101604 0.776533 N\n0.981546 0.616323 0.621594 N\n0.378406 0.018454 0.383677 N\n0.497908 0.301313 0.447375 N\n0.776533 0.606968 0.101604 N\n0.698687 0.552625 0.502092 N\n0.335188 0.187006 0.988180 N\n0.552625 0.502092 0.698687 N\n0.383677 0.378406 0.018454 N\n0.616323 0.621594 0.981546 N\n0.447375 0.497908 0.301313 N\n0.664812 0.812994 0.011820 N\n0.301313 0.447375 0.497908 N\n0.223467 0.393032 0.898396 N\n0.502092 0.698687 0.552625 N\n0.621594 0.981546 0.616323 N\n0.018454 0.383677 0.378406 N\n0.393032 0.898396 0.223467 N\n0.011820 0.664812 0.812994 N\n0.101604 0.776533 0.606968 N\n0.187006 0.988180 0.335188 N\n0.977916 0.080887 0.809724 O\n0.919113 0.190276 0.022084 O\n0.766927 0.091315 0.275081 O\n0.854100 0.325396 0.657982 O\n0.724919 0.233073 0.908685 O\n0.870526 0.445702 0.862932 O\n0.554298 0.137068 0.129474 O\n0.674604 0.342018 0.145900 O\n0.342018 0.145900 0.674604 O\n0.908685 0.724919 0.233073 O\n0.190276 0.022084 0.919113 O\n0.137068 0.129474 0.554298 O\n0.862932 0.870526 0.445702 O\n0.809724 0.977916 0.080887 O\n0.091315 0.275081 0.766927 O\n0.657982 0.854100 0.325396 O\n0.325396 0.657982 0.854100 O\n0.445702 0.862932 0.870526 O\n0.129474 0.554298 0.137068 O\n0.275081 0.766927 0.091315 O\n0.145900 0.674604 0.342018 O\n0.233073 0.908685 0.724919 O\n0.080887 0.809724 0.977916 O\n0.022084 0.919113 0.190276 O\n",
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],
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"volume": 1108.45260952026,
"volume_molar": 6.0137456219102,
"formula_full": "H48 Pt1 W6 C8 N24 O24",
"formula_reduced": "H48PtW6C8(NO)24",
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"structure_string": "Cs1 Cr1 H18 N6 Cl4 O8\n1.0\n9.539867 -3.719968 0.000000\n9.539867 3.719968 0.000000\n8.089306 0.000000 6.277767\nCs Cr H N Cl O\n1 1 18 6 4 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cr\n0.336688 0.727086 0.085863 H\n0.272914 0.914137 0.663312 H\n0.914137 0.663312 0.272914 H\n0.663312 0.272914 0.914137 H\n0.727086 0.085863 0.336688 H\n0.085863 0.336688 0.727086 H\n0.079123 0.656202 0.038862 H\n0.424220 0.818237 0.831435 H\n0.831435 0.424220 0.818237 H\n0.818237 0.831435 0.424220 H\n0.575780 0.181763 0.168565 H\n0.038862 0.079123 0.656202 H\n0.181763 0.168565 0.575780 H\n0.343798 0.961138 0.920877 H\n0.920877 0.343798 0.961138 H\n0.961138 0.920877 0.343798 H\n0.656202 0.038862 0.079123 H\n0.168565 0.575780 0.181763 H\n0.135034 0.046268 0.690494 N\n0.309506 0.864966 0.953732 N\n0.046268 0.690494 0.135034 N\n0.690494 0.135034 0.046268 N\n0.864966 0.953732 0.309506 N\n0.953732 0.309506 0.864966 N\n0.188564 0.188564 0.188564 Cl\n0.811436 0.811436 0.811436 Cl\n0.368400 0.368400 0.368400 Cl\n0.631600 0.631600 0.631600 Cl\n0.273516 0.348470 0.996840 O\n0.348470 0.996840 0.273516 O\n0.996840 0.273516 0.348470 O\n0.726484 0.651530 0.003160 O\n0.136090 0.136090 0.136090 O\n0.003160 0.726484 0.651530 O\n0.651530 0.003160 0.726484 O\n0.863910 0.863910 0.863910 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
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"Cr",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-Cs-H-N-O",
"density": 2.0754069378397166,
"density_atomic": 0.08528386698729977,
"volume": 445.57079014321494,
"volume_molar": 7.0612895178601605,
"formula_full": "Cs1 Cr1 H18 N6 Cl4 O8",
"formula_reduced": "CsCrH18N6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -198.18514045,
"energy_per_atom": -5.215398432894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.06814045,
"band_gap": 3.6,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0061552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.022000Z",
"spacegroup": 148
},
{
"id": "mp-1192391",
"created_at": "2022-09-04T14:44:57.955416Z",
"structure_string": "Rb2 Li4 Cd2 C4 O12 F2\n1.0\n2.494213 -4.320103 0.000000\n2.494213 4.320103 0.000000\n0.000000 0.000000 15.624048\nRb Li Cd C O F\n2 4 2 4 12 2\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.630491 Li\n0.666667 0.333333 0.130491 Li\n0.666667 0.333333 0.369509 Li\n0.333333 0.666667 0.869509 Li\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.590202 C\n0.333333 0.666667 0.090202 C\n0.333333 0.666667 0.409798 C\n0.666667 0.333333 0.909798 C\n0.666791 0.594345 0.590817 O\n0.405655 0.072446 0.590817 O\n0.927554 0.333209 0.590817 O\n0.333209 0.405655 0.090817 O\n0.594345 0.927554 0.090817 O\n0.072446 0.666791 0.090817 O\n0.333209 0.405655 0.409183 O\n0.594345 0.927554 0.409183 O\n0.072446 0.666791 0.409183 O\n0.666791 0.594345 0.909183 O\n0.405655 0.072446 0.909183 O\n0.927554 0.333209 0.909183 O\n0.333333 0.666667 0.750000 F\n0.666667 0.333333 0.250000 F\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cd",
"C",
"O",
"F"
],
"chemical_system": "C-Cd-F-Li-O-Rb",
"density": 3.4598638296449047,
"density_atomic": 0.07721863991248411,
"volume": 336.7062671586439,
"volume_molar": 7.798817444628919,
"formula_full": "Rb2 Li4 Cd2 C4 O12 F2",
"formula_reduced": "RbLi2CdC2O6F",
"formula_anonymous": "ABCD2E2F6",
"energy": -168.49891951,
"energy_per_atom": -6.480727673461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -159.33091951,
"band_gap": 3.2753,
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"is_magnetic": false,
"total_magnetization": 0.0002088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.510000Z",
"spacegroup": 176
}
]
}