quantum_package/src/Hartree_Fock/tests/hf_energy.ref

data = {
  'AlCl.ezfio' : {
 'HF energy' : -701.485694012190,
'ref_bitmask_energy' : -755.312111127647,
'mono_elec_ref_bitmask_energy' : -1079.91621944621,
'kinetic_ref_bitmask_energy' : 701.508870457737,
'nucl_elec_ref_bitmask_energy' : -1781.42508990395,
'bi_elec_ref_bitmask_energy' : 324.604108318567,
 },
 'Al.ezfio' : {
 'HF energy' : -241.870133387286,
'ref_bitmask_energy' : -241.870133387286,
'mono_elec_ref_bitmask_energy' : -336.636818051517,
'kinetic_ref_bitmask_energy' : 241.870335910861,
'nucl_elec_ref_bitmask_energy' : -578.507153962378,
'bi_elec_ref_bitmask_energy' : 94.7666846642312,
 },
 'Al+.ezfio' : {
 'HF energy' : -241.668327808148,
'ref_bitmask_energy' : -241.668327808148,
'mono_elec_ref_bitmask_energy' : -332.796040255076,
'kinetic_ref_bitmask_energy' : 241.589470954870,
'nucl_elec_ref_bitmask_energy' : -574.385511209946,
'bi_elec_ref_bitmask_energy' : 91.1277124469289,
 },
 'AlH2.ezfio' : {
 'HF energy' : -243.024871441612,
'ref_bitmask_energy' : -251.775052807891,
'mono_elec_ref_bitmask_energy' : -355.221626689666,
'kinetic_ref_bitmask_energy' : 243.014054214492,
'nucl_elec_ref_bitmask_energy' : -598.235680904158,
'bi_elec_ref_bitmask_energy' : 103.446573881775,
 },
 'AlH3.ezfio' : {
 'HF energy' : -243.631750579304,
'ref_bitmask_energy' : -257.196626040228,
'mono_elec_ref_bitmask_energy' : -365.519233111993,
'kinetic_ref_bitmask_energy' : 243.617729633637,
'nucl_elec_ref_bitmask_energy' : -609.136962745629,
'bi_elec_ref_bitmask_energy' : 108.322607071765,
 },
 'AlH.ezfio' : {
 'HF energy' : -242.453926159631,
'ref_bitmask_energy' : -246.565637496072,
'mono_elec_ref_bitmask_energy' : -345.501805122030,
'kinetic_ref_bitmask_energy' : 242.431860683702,
'nucl_elec_ref_bitmask_energy' : -587.933665805732,
'bi_elec_ref_bitmask_energy' : 98.9361676259577,
 },
 'BCl.ezfio' : {
 'HF energy' : -484.137068254411,
'ref_bitmask_energy' : -509.923954779091,
'mono_elec_ref_bitmask_energy' : -718.593161400916,
'kinetic_ref_bitmask_energy' : 484.168273591585,
'nucl_elec_ref_bitmask_energy' : -1202.76143499250,
'bi_elec_ref_bitmask_energy' : 208.669206621826,
 },
 'BeCl.ezfio' : {
 'HF energy' : -474.175006931210,
'ref_bitmask_energy' : -494.012954410123,
'mono_elec_ref_bitmask_energy' : -694.240509397527,
'kinetic_ref_bitmask_energy' : 474.228945547020,
'nucl_elec_ref_bitmask_energy' : -1168.46945494455,
'bi_elec_ref_bitmask_energy' : 200.227554987406,
 },
 'Be.ezfio' : {
 'HF energy' : -14.5723376309597,
'ref_bitmask_energy' : -14.5723376309597,
'mono_elec_ref_bitmask_energy' : -19.0619456701321,
'kinetic_ref_bitmask_energy' : 14.5723534178576,
'nucl_elec_ref_bitmask_energy' : -33.6342990879898,
'bi_elec_ref_bitmask_energy' : 4.48960803917240,
 },
 'Be+.ezfio' : {
 'HF energy' : -14.2754419384272,
'ref_bitmask_energy' : -14.2754419384272,
'mono_elec_ref_bitmask_energy' : -17.5895909366535,
'kinetic_ref_bitmask_energy' : 14.2079926649703,
'nucl_elec_ref_bitmask_energy' : -31.7975836016238,
'bi_elec_ref_bitmask_energy' : 3.31414899822633,
 },
 'BeF.ezfio' : {
 'HF energy' : -114.114546309874,
'ref_bitmask_energy' : -128.025010686654,
'mono_elec_ref_bitmask_energy' : -186.690724110204,
'kinetic_ref_bitmask_energy' : 114.133619209568,
'nucl_elec_ref_bitmask_energy' : -300.824343319772,
'bi_elec_ref_bitmask_energy' : 58.6657134235497,
 },
 'BeH2.ezfio' : {
 'HF energy' : -15.7673192492741,
'ref_bitmask_energy' : -19.1492791113042,
'mono_elec_ref_bitmask_energy' : -27.0679124271859,
'kinetic_ref_bitmask_energy' : 15.7656865885386,
'nucl_elec_ref_bitmask_energy' : -42.8335990157244,
'bi_elec_ref_bitmask_energy' : 7.91863331588170,
 },
 'BeH.ezfio' : {
 'HF energy' : -15.1494528669011,
'ref_bitmask_energy' : -16.7180826253123,
'mono_elec_ref_bitmask_energy' : -22.7633945131399,
'kinetic_ref_bitmask_energy' : 15.1391550198566,
'nucl_elec_ref_bitmask_energy' : -37.9025495329965,
'bi_elec_ref_bitmask_energy' : 6.04531188782760,
 },
 'BeO.ezfio' : {
 'HF energy' : -89.4107611006815,
'ref_bitmask_energy' : -102.162980370205,
'mono_elec_ref_bitmask_energy' : -149.180786340101,
'kinetic_ref_bitmask_energy' : 89.3277194453385,
'nucl_elec_ref_bitmask_energy' : -238.508505785440,
'bi_elec_ref_bitmask_energy' : 47.0178059698967,
 },
 'BeOH.ezfio' : {
 'HF energy' : -90.1022703626771,
'ref_bitmask_energy' : -107.515753633800,
'mono_elec_ref_bitmask_energy' : -158.207151490227,
'kinetic_ref_bitmask_energy' : 90.0851328518125,
'nucl_elec_ref_bitmask_energy' : -248.292284342039,
'bi_elec_ref_bitmask_energy' : 50.6913978564267,
 },
 'BeS.ezfio' : {
 'HF energy' : -412.126503358951,
'ref_bitmask_energy' : -431.477059830211,
'mono_elec_ref_bitmask_energy' : -608.521642681497,
'kinetic_ref_bitmask_energy' : 412.086039142616,
'nucl_elec_ref_bitmask_energy' : -1020.60768182411,
'bi_elec_ref_bitmask_energy' : 177.044582851287,
 },
 'B.ezfio' : {
 'HF energy' : -24.5265909059949,
'ref_bitmask_energy' : -24.5265909059949,
'mono_elec_ref_bitmask_energy' : -32.3671850555541,
'kinetic_ref_bitmask_energy' : 24.5265842241806,
'nucl_elec_ref_bitmask_energy' : -56.8937692797347,
'bi_elec_ref_bitmask_energy' : 7.84059414955924,
 },
 'B+.ezfio' : {
 'HF energy' : -24.2345623559170,
'ref_bitmask_energy' : -24.2345623559170,
'mono_elec_ref_bitmask_energy' : -30.3232829392094,
'kinetic_ref_bitmask_energy' : 24.1181491808340,
'nucl_elec_ref_bitmask_energy' : -54.4414321200434,
'bi_elec_ref_bitmask_energy' : 6.08872058329241,
 },
 'BH2.ezfio' : {
 'HF energy' : -25.7517507727037,
'ref_bitmask_energy' : -30.4361923748464,
'mono_elec_ref_bitmask_energy' : -42.8702439582144,
'kinetic_ref_bitmask_energy' : 25.7198547100963,
'nucl_elec_ref_bitmask_energy' : -68.5900986683106,
'bi_elec_ref_bitmask_energy' : 12.4340515833680,
 },
 'BH3.ezfio' : {
 'HF energy' : -26.3907766754352,
'ref_bitmask_energy' : -33.8080384906056,
'mono_elec_ref_bitmask_energy' : -48.9818424495040,
'kinetic_ref_bitmask_energy' : 26.3394567948585,
'nucl_elec_ref_bitmask_energy' : -75.3212992443625,
'bi_elec_ref_bitmask_energy' : 15.1738039588983,
 },
 'BH.ezfio' : {
 'HF energy' : -25.1253041866529,
'ref_bitmask_energy' : -27.2501726776583,
'mono_elec_ref_bitmask_energy' : -37.1454031364386,
'kinetic_ref_bitmask_energy' : 25.0937299938251,
'nucl_elec_ref_bitmask_energy' : -62.2391331302637,
'bi_elec_ref_bitmask_energy' : 9.89523045878027,
 },
 'BO.ezfio' : {
 'HF energy' : -99.5225916177685,
'ref_bitmask_energy' : -117.030523760035,
'mono_elec_ref_bitmask_energy' : -170.999641811493,
'kinetic_ref_bitmask_energy' : 99.4215426511367,
'nucl_elec_ref_bitmask_energy' : -270.421184462629,
'bi_elec_ref_bitmask_energy' : 53.9691180514580,
 },
 'BS.ezfio' : {
 'HF energy' : -422.167307517493,
'ref_bitmask_energy' : -448.272123402059,
'mono_elec_ref_bitmask_energy' : -634.303483210515,
'kinetic_ref_bitmask_energy' : 422.123432968741,
'nucl_elec_ref_bitmask_energy' : -1056.42691617926,
'bi_elec_ref_bitmask_energy' : 186.031359808456,
 },
 'C2.ezfio' : {
 'HF energy' : -75.3870289712316,
'ref_bitmask_energy' : -90.5545297387475,
'mono_elec_ref_bitmask_energy' : -130.681178192314,
'kinetic_ref_bitmask_energy' : 75.3065542365351,
'nucl_elec_ref_bitmask_energy' : -205.987732428849,
'bi_elec_ref_bitmask_energy' : 40.1266484535661,
 },
 'C2H2.ezfio' : {
 'HF energy' : -76.8256404731878,
'ref_bitmask_energy' : -101.542665555977,
'mono_elec_ref_bitmask_energy' : -151.549910891955,
'kinetic_ref_bitmask_energy' : 76.6574063597007,
'nucl_elec_ref_bitmask_energy' : -228.207317251656,
'bi_elec_ref_bitmask_energy' : 50.0072453359780,
 },
 'C2H2+.ezfio' : {
 'HF energy' : -76.4654656552418,
'ref_bitmask_energy' : -100.418579027323,
'mono_elec_ref_bitmask_energy' : -145.066247537232,
'kinetic_ref_bitmask_energy' : 76.2754668925334,
'nucl_elec_ref_bitmask_energy' : -221.341714429766,
'bi_elec_ref_bitmask_energy' : 44.6476685099096,
 },
 'C2H3.ezfio' : {
 'HF energy' : -77.3898147870324,
'ref_bitmask_energy' : -105.755374786231,
'mono_elec_ref_bitmask_energy' : -159.362992505946,
'kinetic_ref_bitmask_energy' : 77.2659515875106,
'nucl_elec_ref_bitmask_energy' : -236.628944093456,
'bi_elec_ref_bitmask_energy' : 53.6076177197147,
 },
 'C2H3+.ezfio' : {
 'HF energy' : -77.0932451442133,
'ref_bitmask_energy' : -105.906157528395,
'mono_elec_ref_bitmask_energy' : -155.354463404658,
'kinetic_ref_bitmask_energy' : 76.9485437304371,
'nucl_elec_ref_bitmask_energy' : -232.303007135095,
'bi_elec_ref_bitmask_energy' : 49.4483058762631,
 },
 'C2H4.ezfio' : {
 'HF energy' : -78.0399747736371,
'ref_bitmask_energy' : -111.371305590464,
'mono_elec_ref_bitmask_energy' : -169.964378691347,
'kinetic_ref_bitmask_energy' : 77.8720775539837,
'nucl_elec_ref_bitmask_energy' : -247.836456245331,
'bi_elec_ref_bitmask_energy' : 58.5930731008834,
 },
 'C2H4+.ezfio' : {
 'HF energy' : -77.7132091583792,
'ref_bitmask_energy' : -110.095728924510,
'mono_elec_ref_bitmask_energy' : -162.973433780708,
'kinetic_ref_bitmask_energy' : 77.5510289588596,
'nucl_elec_ref_bitmask_energy' : -240.524462739568,
'bi_elec_ref_bitmask_energy' : 52.8777048561978,
 },
 'C2H5.ezfio' : {
 'HF energy' : -78.5995154328110,
'ref_bitmask_energy' : -115.463374939303,
'mono_elec_ref_bitmask_energy' : -177.655455663721,
'kinetic_ref_bitmask_energy' : 78.4746790493694,
'nucl_elec_ref_bitmask_energy' : -256.130134713091,
'bi_elec_ref_bitmask_energy' : 62.1920807244179,
 },
 'C2H6.ezfio' : {
 'HF energy' : -79.2348661980883,
'ref_bitmask_energy' : -121.342117484172,
'mono_elec_ref_bitmask_energy' : -188.765268061241,
'kinetic_ref_bitmask_energy' : 79.0627561867824,
'nucl_elec_ref_bitmask_energy' : -267.828024248024,
'bi_elec_ref_bitmask_energy' : 67.4231505770700,
 },
 'C2H.ezfio' : {
 'HF energy' : -76.1373302160924,
'ref_bitmask_energy' : -96.0416632817760,
'mono_elec_ref_bitmask_energy' : -141.134172743140,
'kinetic_ref_bitmask_energy' : 75.9188287201314,
'nucl_elec_ref_bitmask_energy' : -217.053001463272,
'bi_elec_ref_bitmask_energy' : 45.0925094613642,
 },
 'CCl.ezfio' : {
 'HF energy' : -497.229520897567,
'ref_bitmask_energy' : -529.152917749944,
'mono_elec_ref_bitmask_energy' : -748.742212553520,
'kinetic_ref_bitmask_energy' : 497.303789161896,
'nucl_elec_ref_bitmask_energy' : -1246.04600171542,
'bi_elec_ref_bitmask_energy' : 219.589294803575,
 },
 'C-.ezfio' : {
 'HF energy' : -37.6786937590015,
'ref_bitmask_energy' : -37.6786937590015,
'mono_elec_ref_bitmask_energy' : -52.8740773586523,
'kinetic_ref_bitmask_energy' : 37.8534354144493,
'nucl_elec_ref_bitmask_energy' : -90.7275127731016,
'bi_elec_ref_bitmask_energy' : 15.1953835996509,
 },
 'C.ezfio' : {
 'HF energy' : -37.6824178814769,
'ref_bitmask_energy' : -37.6824178814769,
'mono_elec_ref_bitmask_energy' : -50.4470863936869,
'kinetic_ref_bitmask_energy' : 37.6824206406203,
'nucl_elec_ref_bitmask_energy' : -88.1295070343072,
'bi_elec_ref_bitmask_energy' : 12.7646685122100,
 },
 'C+.ezfio' : {
 'HF energy' : -37.2855906197634,
'ref_bitmask_energy' : -37.2855906197634,
'mono_elec_ref_bitmask_energy' : -47.5335380165360,
'kinetic_ref_bitmask_energy' : 37.1688550847303,
'nucl_elec_ref_bitmask_energy' : -84.7023931012662,
'bi_elec_ref_bitmask_energy' : 10.2479473967726,
 },
 'CF.ezfio' : {
 'HF energy' : -137.175106843536,
'ref_bitmask_energy' : -159.383524847733,
'mono_elec_ref_bitmask_energy' : -233.520567129238,
'kinetic_ref_bitmask_energy' : 137.148963843327,
'nucl_elec_ref_bitmask_energy' : -370.669530972565,
'bi_elec_ref_bitmask_energy' : 74.1370422815044,
 },
 'CH2_1A1.ezfio' : {
 'HF energy' : -38.8808045538859,
'ref_bitmask_energy' : -44.8611802934810,
'mono_elec_ref_bitmask_energy' : -63.4643904794958,
'kinetic_ref_bitmask_energy' : 38.8061659377926,
'nucl_elec_ref_bitmask_energy' : -102.270556417288,
'bi_elec_ref_bitmask_energy' : 18.6032101860148,
 },
 'CH2_3B1.ezfio' : {
 'HF energy' : -38.9215313180308,
'ref_bitmask_energy' : -45.0561778977676,
'mono_elec_ref_bitmask_energy' : -63.8596061542649,
'kinetic_ref_bitmask_energy' : 38.8783682442810,
'nucl_elec_ref_bitmask_energy' : -102.737974398546,
'bi_elec_ref_bitmask_energy' : 18.8034282564973,
 },
 'CH2-.ezfio' : {
 'HF energy' : -38.8609017023303,
'ref_bitmask_energy' : -44.6606219331717,
'mono_elec_ref_bitmask_energy' : -65.9795568083021,
'kinetic_ref_bitmask_energy' : 38.9186256328148,
'nucl_elec_ref_bitmask_energy' : -104.898182441117,
'bi_elec_ref_bitmask_energy' : 21.3189348751303,
 },
 'CH3-.ezfio' : {
 'HF energy' : -39.4837221961754,
'ref_bitmask_energy' : -48.8061850797718,
'mono_elec_ref_bitmask_energy' : -73.8410955157481,
'kinetic_ref_bitmask_energy' : 39.5037539018218,
'nucl_elec_ref_bitmask_energy' : -113.344849417570,
'bi_elec_ref_bitmask_energy' : 25.0349104359763,
 },
 'CH3.ezfio' : {
 'HF energy' : -39.5596200666848,
'ref_bitmask_energy' : -49.2030742960551,
'mono_elec_ref_bitmask_energy' : -71.5044123287613,
'kinetic_ref_bitmask_energy' : 39.4768655467729,
'nucl_elec_ref_bitmask_energy' : -110.981277875534,
'bi_elec_ref_bitmask_energy' : 22.3013380327062,
 },
 'CH4.ezfio' : {
 'HF energy' : -40.1986952071229,
'ref_bitmask_energy' : -53.5938940592662,
'mono_elec_ref_bitmask_energy' : -79.6205770799877,
'kinetic_ref_bitmask_energy' : 40.0850509860670,
'nucl_elec_ref_bitmask_energy' : -119.705628066055,
'bi_elec_ref_bitmask_energy' : 26.0266830207216,
 },
 'CH4+.ezfio' : {
 'HF energy' : -39.7661081099803,
'ref_bitmask_energy' : -52.7958834785804,
'mono_elec_ref_bitmask_energy' : -75.2007197285508,
'kinetic_ref_bitmask_energy' : 39.6606894761348,
'nucl_elec_ref_bitmask_energy' : -114.861409204686,
'bi_elec_ref_bitmask_energy' : 22.4048362499704,
 },
 'CH-.ezfio' : {
 'HF energy' : -38.2587737336609,
'ref_bitmask_energy' : -40.9522446311838,
'mono_elec_ref_bitmask_energy' : -58.9967054769553,
'kinetic_ref_bitmask_energy' : 38.3753468935393,
'nucl_elec_ref_bitmask_energy' : -97.3720523704946,
'bi_elec_ref_bitmask_energy' : 18.0444608457715,
 },
 'CH.ezfio' : {
 'HF energy' : -38.2686424702538,
'ref_bitmask_energy' : -41.0695100549398,
'mono_elec_ref_bitmask_energy' : -56.5538037619053,
'kinetic_ref_bitmask_energy' : 38.2273440165876,
'nucl_elec_ref_bitmask_energy' : -94.7811477784929,
'bi_elec_ref_bitmask_energy' : 15.4842937069655,
 },
 'Cl2-.ezfio' : {
 'HF energy' : -919.035863292653,
'ref_bitmask_energy' : -974.647581460289,
'mono_elec_ref_bitmask_energy' : -1390.85912499505,
'kinetic_ref_bitmask_energy' : 918.967819178038,
'nucl_elec_ref_bitmask_energy' : -2309.82694417309,
'bi_elec_ref_bitmask_energy' : 416.211543534760,
 },
 'Cl2.ezfio' : {
 'HF energy' : -918.960489369408,
'ref_bitmask_energy' : -993.831842038066,
'mono_elec_ref_bitmask_energy' : -1418.88237349952,
'kinetic_ref_bitmask_energy' : 919.019880811802,
'nucl_elec_ref_bitmask_energy' : -2337.90225431132,
'bi_elec_ref_bitmask_energy' : 425.050531461454,
 },
 'Cl2+.ezfio' : {
 'HF energy' : -918.542978821105,
'ref_bitmask_energy' : -997.374022615435,
'mono_elec_ref_bitmask_energy' : -1415.22356711653,
'kinetic_ref_bitmask_energy' : 918.623041762959,
'nucl_elec_ref_bitmask_energy' : -2333.84660887948,
'bi_elec_ref_bitmask_energy' : 417.849544501090,
 },
 'Cl-.ezfio' : {
 'HF energy' : -459.542220279218,
'ref_bitmask_energy' : -459.542220279218,
'mono_elec_ref_bitmask_energy' : -641.869295551447,
'kinetic_ref_bitmask_energy' : 459.577092639511,
'nucl_elec_ref_bitmask_energy' : -1101.44638819096,
'bi_elec_ref_bitmask_energy' : 182.327075272228,
 },
 'Cl.ezfio' : {
 'HF energy' : -459.467180412915,
'ref_bitmask_energy' : -459.467180412915,
'mono_elec_ref_bitmask_energy' : -634.906264026499,
'kinetic_ref_bitmask_energy' : 459.468061668386,
'nucl_elec_ref_bitmask_energy' : -1094.37432569488,
'bi_elec_ref_bitmask_energy' : 175.439083613584,
 },
 'Cl+.ezfio' : {
 'HF energy' : -459.032330597219,
'ref_bitmask_energy' : -459.032330597219,
'mono_elec_ref_bitmask_energy' : -627.240782490545,
'kinetic_ref_bitmask_energy' : 459.048121637453,
'nucl_elec_ref_bitmask_energy' : -1086.28890412800,
'bi_elec_ref_bitmask_energy' : 168.208451893327,
 },
 'ClH2+.ezfio' : {
 'HF energy' : -460.304792697795,
'ref_bitmask_energy' : -474.267606249523,
'mono_elec_ref_bitmask_energy' : -657.047930357014,
'kinetic_ref_bitmask_energy' : 460.297041781255,
'nucl_elec_ref_bitmask_energy' : -1117.34497213827,
'bi_elec_ref_bitmask_energy' : 182.780324107491,
 },
 'ClH.ezfio' : {
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 'Li2.ezfio' : {
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 'LiCl.ezfio' : {
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 'Li.ezfio' : {
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 'Li+.ezfio' : {
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 'LiF.ezfio' : {
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 'LiH.ezfio' : {
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 'LiN.ezfio' : {
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 'MgCl.ezfio' : {
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 'Mg+.ezfio' : {
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 'N2+.ezfio' : {
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 'Na2.ezfio' : {
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 'NaCl.ezfio' : {
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 'Na+.ezfio' : {
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 'N+.ezfio' : {
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 'NH2-.ezfio' : {
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 'NH3.ezfio' : {
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 'NH3+.ezfio' : {
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 'NH4+.ezfio' : {
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 'OH2+.ezfio' : {
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 'OH3+.ezfio' : {
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