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{
"id": "mp-17241",
"created_at": "2022-09-04T14:40:56.881025Z",
"structure_string": "Rb4 Li2 Fe2 C12 N12\n1.0\n7.479948 0.000000 0.000000\n0.000000 7.276826 0.000000\n0.000000 7.237014 10.368141\nRb Li Fe C N\n4 2 2 12 12\ndirect\n0.555357 0.735726 0.251269 Rb\n0.055357 0.264274 0.248731 Rb\n0.444643 0.264274 0.748731 Rb\n0.944643 0.735726 0.751269 Rb\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.855560 0.763671 0.022268 C\n0.644440 0.763671 0.522268 C\n0.144440 0.236329 0.977732 C\n0.355560 0.236329 0.477732 C\n0.292013 0.823633 0.530143 C\n0.792013 0.176367 0.969857 C\n0.007140 0.128730 0.819528 C\n0.507140 0.871270 0.680472 C\n0.992860 0.871270 0.180472 C\n0.492860 0.128730 0.319528 C\n0.207987 0.823633 0.030143 C\n0.707987 0.176367 0.469857 C\n0.985729 0.788652 0.292127 N\n0.485729 0.211348 0.207873 N\n0.163849 0.715196 0.548307 N\n0.336151 0.715196 0.048307 N\n0.836151 0.284804 0.451693 N\n0.663849 0.284804 0.951693 N\n0.235591 0.381100 0.963219 N\n0.735591 0.618900 0.536781 N\n0.764409 0.618900 0.036781 N\n0.264409 0.381100 0.463219 N\n0.014271 0.211348 0.707873 N\n0.514271 0.788652 0.792127 N\n",
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"formula_full": "Rb4 Li2 Fe2 C12 N12",
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"spacegroup": 14
},
{
"id": "mp-1189208",
"created_at": "2022-09-04T14:40:56.884974Z",
"structure_string": "Cu5 P2 O12\n1.0\n4.571762 0.000000 0.000000\n0.547904 5.717642 0.000000\n0.058672 2.031880 8.178129\nCu P O\n5 2 12\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.052561 0.041876 0.330313 Cu\n0.947439 0.958124 0.669687 Cu\n0.506492 0.656683 0.229750 P\n0.493508 0.343317 0.770250 P\n0.694809 0.688430 0.072207 O\n0.305191 0.311570 0.927793 O\n0.696202 0.697458 0.369933 O\n0.303798 0.302542 0.630067 O\n0.289007 0.901220 0.184333 O\n0.710993 0.098780 0.815667 O\n0.674567 0.555155 0.734016 O\n0.325433 0.444845 0.265984 O\n0.142348 0.802191 0.523727 O\n0.857652 0.197809 0.476273 O\n0.126343 0.784354 0.873114 O\n0.873657 0.215646 0.126886 O\n",
"nsites": 19,
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"formula_full": "Cu5 P2 O12",
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"energy": -118.69885139999998,
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"spacegroup": 2
},
{
"id": "mp-758173",
"created_at": "2022-09-04T14:40:56.896501Z",
"structure_string": "Li6 Fe4 Si4 O16\n1.0\n10.630191 0.000000 0.000000\n0.000000 5.132605 0.000000\n0.000000 0.060848 6.598490\nLi Fe Si O\n6 4 4 16\ndirect\n0.160355 0.563664 0.737864 Li\n0.660355 0.436336 0.262136 Li\n0.344201 0.066129 0.250105 Li\n0.573981 0.043919 0.019217 Li\n0.073981 0.956081 0.980783 Li\n0.844201 0.933871 0.749895 Li\n0.341348 0.081935 0.733499 Fe\n0.841348 0.918065 0.266501 Fe\n0.163756 0.560473 0.250535 Fe\n0.663756 0.439527 0.749465 Fe\n0.588282 0.940858 0.496398 Si\n0.088282 0.059142 0.503602 Si\n0.906359 0.429996 0.009902 Si\n0.406359 0.570004 0.990098 Si\n0.657662 0.068467 0.705358 O\n0.156850 0.949803 0.710260 O\n0.114112 0.377513 0.482764 O\n0.940069 0.993439 0.509031 O\n0.614112 0.622487 0.517236 O\n0.440069 0.006561 0.490969 O\n0.656850 0.050197 0.289740 O\n0.157662 0.931533 0.294642 O\n0.831790 0.538793 0.205878 O\n0.329889 0.451829 0.191281 O\n0.555522 0.455787 0.989364 O\n0.409020 0.889471 0.999269 O\n0.055522 0.544213 0.010636 O\n0.909020 0.110529 0.000731 O\n0.829889 0.548171 0.808719 O\n0.331790 0.461207 0.794122 O\n",
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],
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"volume": 360.0173852889319,
"volume_molar": 7.2269179008570035,
"formula_full": "Li6 Fe4 Si4 O16",
"formula_reduced": "Li3Fe2(SiO4)2",
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"energy": -221.66865681,
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"updated_at": "2021-11-28T01:34:58.136000Z",
"spacegroup": 4
},
{
"id": "mp-1182681",
"created_at": "2022-09-04T14:40:56.900932Z",
"structure_string": "Eu2 Cl6 O12\n1.0\n6.453454 0.000000 -2.678828\n0.000000 7.190105 0.000000\n-1.245667 0.000000 8.073050\nEu Cl O\n2 6 12\ndirect\n0.750000 0.854468 0.750000 Eu\n0.250000 0.145532 0.250000 Eu\n0.750000 0.385929 0.250000 Cl\n0.250000 0.614071 0.750000 Cl\n0.502497 0.197845 0.797586 Cl\n0.497503 0.802155 0.202414 Cl\n0.997503 0.197845 0.702414 Cl\n0.002497 0.802155 0.297586 Cl\n0.544618 0.913871 0.397382 O\n0.455382 0.086129 0.602618 O\n0.955382 0.913871 0.102618 O\n0.044618 0.086129 0.897382 O\n0.596235 0.521041 0.569962 O\n0.403765 0.478959 0.430038 O\n0.903765 0.521041 0.930038 O\n0.096235 0.478959 0.069962 O\n0.465992 0.730190 0.833021 O\n0.534008 0.269810 0.166979 O\n0.034008 0.730190 0.666979 O\n0.965992 0.269810 0.333021 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cl-Eu-O",
"density": 3.3562641322687243,
"density_atomic": 0.057044279932869375,
"volume": 350.60482880205205,
"volume_molar": 10.556958150908299,
"formula_full": "Eu2 Cl6 O12",
"formula_reduced": "Eu(ClO2)3",
"formula_anonymous": "AB3C6",
"energy": -103.88412591000002,
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"spacegroup": 13
},
{
"id": "mp-1221581",
"created_at": "2022-09-04T14:40:56.901287Z",
"structure_string": "Mn1 Hg2 S3\n1.0\n2.082236 -3.606539 0.000000\n2.082236 3.606539 0.000000\n0.000000 0.000000 10.126695\nMn Hg S\n1 2 3\ndirect\n0.333333 0.666667 0.663377 Mn\n0.000000 0.000000 0.995127 Hg\n0.666667 0.333333 0.342709 Hg\n0.000000 0.000000 0.249155 S\n0.666667 0.333333 0.599547 S\n0.333333 0.666667 0.900086 S\n",
"nsites": 6,
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"elements": [
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"S"
],
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"density": 6.02998301889138,
"density_atomic": 0.039448722272409226,
"volume": 152.09618092488768,
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"formula_full": "Mn1 Hg2 S3",
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"updated_at": "2021-11-28T01:35:00.006000Z",
"spacegroup": 156
},
{
"id": "mp-757930",
"created_at": "2022-09-04T14:40:56.923105Z",
"structure_string": "Li4 Co6 Sb2 O16\n1.0\n2.882152 -4.992034 0.000000\n2.882152 4.992034 0.000000\n0.000000 0.000000 9.388124\nLi Co Sb O\n4 6 2 16\ndirect\n0.333333 0.666667 0.897270 Li\n0.000000 0.000000 0.994832 Li\n0.000000 0.000000 0.494832 Li\n0.666667 0.333333 0.397270 Li\n0.170247 0.829753 0.215131 Co\n0.170247 0.340494 0.215131 Co\n0.659506 0.829753 0.215131 Co\n0.340494 0.170247 0.715131 Co\n0.829753 0.659506 0.715131 Co\n0.829753 0.170247 0.715131 Co\n0.333333 0.666667 0.490516 Sb\n0.666667 0.333333 0.990516 Sb\n0.161250 0.838750 0.599186 O\n0.034462 0.517231 0.336236 O\n0.333333 0.666667 0.112537 O\n0.000000 0.000000 0.307070 O\n0.000000 0.000000 0.807070 O\n0.161250 0.322500 0.599186 O\n0.482769 0.965538 0.336236 O\n0.482769 0.517231 0.336236 O\n0.322500 0.161250 0.099186 O\n0.677500 0.838750 0.599186 O\n0.517231 0.482769 0.836236 O\n0.517231 0.034462 0.836236 O\n0.666667 0.333333 0.612537 O\n0.838750 0.677500 0.099186 O\n0.965538 0.482769 0.836236 O\n0.838750 0.161250 0.099186 O\n",
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],
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"formula_full": "Li4 Co6 Sb2 O16",
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"energy": -186.0383207,
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{
"id": "mp-556488",
"created_at": "2022-09-04T14:40:56.944434Z",
"structure_string": "Rb6 Ni6 F18\n1.0\n2.965907 -5.137101 0.000000\n2.965907 5.137101 0.000000\n0.000000 0.000000 14.512409\nRb Ni F\n6 6 18\ndirect\n0.333333 0.666667 0.407095 Rb\n0.666667 0.333333 0.907095 Rb\n0.666667 0.333333 0.592905 Rb\n0.333333 0.666667 0.092905 Rb\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.655321 Ni\n0.666667 0.333333 0.155321 Ni\n0.666667 0.333333 0.344679 Ni\n0.333333 0.666667 0.844679 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.834490 0.165510 0.419916 F\n0.834490 0.668979 0.419916 F\n0.331021 0.165510 0.419916 F\n0.668979 0.834490 0.919916 F\n0.165510 0.331021 0.580084 F\n0.165510 0.834490 0.919916 F\n0.165510 0.331021 0.919916 F\n0.834490 0.165510 0.080084 F\n0.331021 0.165510 0.080084 F\n0.668979 0.834490 0.580084 F\n0.165510 0.834490 0.580084 F\n0.834490 0.668979 0.080084 F\n0.518304 0.036609 0.250000 F\n0.481696 0.518304 0.750000 F\n0.036609 0.518304 0.750000 F\n0.963391 0.481696 0.250000 F\n0.518304 0.481696 0.250000 F\n0.481696 0.963391 0.750000 F\n",
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{
"id": "mp-1111955",
"created_at": "2022-09-04T14:40:59.690389Z",
"structure_string": "K2 Mn1 Hg1 F6\n1.0\n6.248591 0.000000 0.000000\n3.124296 5.411439 0.000000\n3.124296 1.803813 5.101954\nK Mn Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Hg\n0.233673 0.766327 0.233673 F\n0.766327 0.766327 0.233673 F\n0.766327 0.233673 0.766327 F\n0.766327 0.233673 0.233673 F\n0.233673 0.766327 0.766327 F\n0.233673 0.233673 0.766327 F\n",
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{
"id": "mp-1221119",
"created_at": "2022-09-04T14:40:56.922507Z",
"structure_string": "Na1 Ca3 Mg3 Fe1 Si8 O24\n1.0\n8.992895 0.000000 0.000000\n0.000000 5.319744 0.000000\n0.000000 2.547291 9.450660\nNa Ca Mg Fe Si O\n1 3 3 1 8 24\ndirect\n0.302894 0.000000 0.000000 Na\n0.797995 0.500000 0.500000 Ca\n0.201564 0.000000 0.500000 Ca\n0.695972 0.500000 0.000000 Ca\n0.408205 0.500000 0.500000 Mg\n0.906209 0.000000 0.000000 Mg\n0.591212 0.000000 0.500000 Mg\n0.102466 0.500000 0.000000 Fe\n0.093858 0.692515 0.285813 Si\n0.590971 0.192403 0.787613 Si\n0.093858 0.307485 0.714187 Si\n0.590971 0.807597 0.212387 Si\n0.907789 0.806022 0.713133 Si\n0.407478 0.306620 0.212051 Si\n0.907789 0.193978 0.286867 Si\n0.407478 0.693380 0.787949 Si\n0.016951 0.396471 0.351364 O\n0.517353 0.895119 0.850052 O\n0.016951 0.603529 0.648636 O\n0.517353 0.104881 0.149948 O\n0.983687 0.101785 0.651103 O\n0.485128 0.599010 0.149558 O\n0.983687 0.898215 0.348897 O\n0.485128 0.400990 0.850442 O\n0.082994 0.767982 0.114340 O\n0.587048 0.276193 0.615733 O\n0.082994 0.232018 0.885660 O\n0.587048 0.723807 0.384267 O\n0.916924 0.719823 0.885582 O\n0.410735 0.222991 0.383607 O\n0.916924 0.280177 0.114418 O\n0.410735 0.777009 0.616393 O\n0.249414 0.707441 0.361982 O\n0.749357 0.205752 0.862004 O\n0.249414 0.292559 0.638018 O\n0.749357 0.794248 0.137996 O\n0.750590 0.792906 0.638751 O\n0.246466 0.300139 0.138484 O\n0.750590 0.207094 0.361249 O\n0.246466 0.699861 0.861516 O\n",
"nsites": 40,
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{
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