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{
"id": "mp-1197075",
"created_at": "2022-09-04T14:41:18.593271Z",
"structure_string": "Zn6 Ag2 As6 O24\n1.0\n6.432906 5.949378 0.000000\n-6.432906 5.949378 0.000000\n0.000000 2.723503 6.349061\nZn Ag As O\n6 2 6 24\ndirect\n0.716847 0.283153 0.750000 Zn\n0.283153 0.716847 0.250000 Zn\n0.047675 0.371875 0.879454 Zn\n0.628125 0.952325 0.620546 Zn\n0.952325 0.628125 0.120546 Zn\n0.371875 0.047675 0.379454 Zn\n0.007173 0.992827 0.750000 Ag\n0.992827 0.007173 0.250000 Ag\n0.307951 0.692049 0.750000 As\n0.692049 0.307951 0.250000 As\n0.889571 0.655485 0.614819 As\n0.344515 0.110429 0.885181 As\n0.110429 0.344515 0.385181 As\n0.655485 0.889571 0.114819 As\n0.139307 0.139750 0.915210 O\n0.860250 0.860693 0.584790 O\n0.860693 0.860250 0.084790 O\n0.139750 0.139307 0.415210 O\n0.720699 0.527144 0.663574 O\n0.472856 0.279301 0.836426 O\n0.279301 0.472856 0.336426 O\n0.527144 0.720699 0.163574 O\n0.269906 0.492722 0.765373 O\n0.507278 0.730094 0.734627 O\n0.730094 0.507278 0.234627 O\n0.492722 0.269906 0.265373 O\n0.976814 0.324640 0.630717 O\n0.675360 0.023186 0.869283 O\n0.023186 0.675360 0.369283 O\n0.324640 0.976814 0.130717 O\n0.977597 0.607188 0.813693 O\n0.392812 0.022403 0.686307 O\n0.022403 0.392812 0.186307 O\n0.607188 0.977597 0.313693 O\n0.193969 0.730367 0.977051 O\n0.269633 0.806031 0.522949 O\n0.806031 0.269633 0.022949 O\n0.730367 0.193969 0.477051 O\n",
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"spacegroup": 15
},
{
"id": "mp-18251",
"created_at": "2022-09-04T14:41:11.111319Z",
"structure_string": "K4 Mn2 V4 O14\n1.0\n5.675855 0.000000 0.000000\n0.000000 8.761273 0.000000\n0.000000 0.000000 8.761273\nK Mn V O\n4 2 4 14\ndirect\n0.510173 0.837149 0.337149 K\n0.489827 0.662851 0.837149 K\n0.489827 0.337149 0.162851 K\n0.510173 0.162851 0.662851 K\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.943187 0.360028 0.860028 V\n0.056813 0.860028 0.639972 V\n0.056813 0.139972 0.360028 V\n0.943187 0.639972 0.139972 V\n0.838582 0.500000 0.000000 O\n0.161418 0.000000 0.500000 O\n0.760369 0.855530 0.644470 O\n0.239631 0.644470 0.144470 O\n0.239631 0.355530 0.855530 O\n0.760369 0.144470 0.355530 O\n0.176784 0.684654 0.587892 O\n0.176784 0.315346 0.412108 O\n0.823216 0.412108 0.684654 O\n0.823216 0.587892 0.315346 O\n0.176784 0.087892 0.184654 O\n0.823216 0.184654 0.912108 O\n0.823216 0.815346 0.087892 O\n0.176784 0.912108 0.815346 O\n",
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"density": 2.645207081318002,
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"volume": 435.6780882129184,
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"formula_full": "K4 Mn2 V4 O14",
"formula_reduced": "K2MnV2O7",
"formula_anonymous": "AB2C2D7",
"energy": -185.8163657,
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"updated_at": "2021-11-28T01:35:11.200000Z",
"spacegroup": 113
},
{
"id": "mp-1174883",
"created_at": "2022-09-04T14:41:21.359953Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.433108 4.886067 0.000000\n-1.433108 4.886067 0.000000\n0.000000 2.150411 17.898523\nLi Mn Co O\n8 2 4 14\ndirect\n0.286145 0.286145 0.919307 Li\n0.867853 0.867853 0.793666 Li\n0.430015 0.430015 0.648752 Li\n0.006342 0.006342 0.501082 Li\n0.569725 0.569725 0.361778 Li\n0.139254 0.139254 0.212148 Li\n0.710361 0.710361 0.064711 Li\n0.568522 0.568522 0.857197 Li\n0.992012 0.992012 0.991492 Mn\n0.859813 0.859813 0.286209 Mn\n0.149853 0.149853 0.727683 Co\n0.713792 0.713792 0.574494 Co\n0.291171 0.291171 0.433038 Co\n0.420879 0.420879 0.137465 Co\n0.364042 0.364042 0.028508 O\n0.931245 0.931245 0.899952 O\n0.514701 0.514701 0.745578 O\n0.091079 0.091079 0.603770 O\n0.656142 0.656142 0.474172 O\n0.228946 0.228946 0.321596 O\n0.794138 0.794138 0.170048 O\n0.219954 0.219954 0.813788 O\n0.770956 0.770956 0.669964 O\n0.339084 0.339084 0.542865 O\n0.927741 0.927741 0.399709 O\n0.488606 0.488606 0.250525 O\n0.046245 0.046245 0.102402 O\n0.621383 0.621383 0.968100 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.141263337966217,
"density_atomic": 0.11170497179790863,
"volume": 250.6602844021686,
"volume_molar": 5.391112555755328,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.60647788,
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"updated_at": "2021-11-28T01:35:14.059000Z",
"spacegroup": 8
},
{
"id": "mp-1174906",
"created_at": "2022-09-04T14:41:17.913720Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.341927 2.529926 0.000000\n-4.341927 2.529926 0.000000\n0.000000 1.642197 9.661185\nLi Mn Co O\n7 2 3 12\ndirect\n0.755791 0.757104 0.746514 Li\n0.583324 0.922396 0.253219 Li\n0.242896 0.244209 0.253486 Li\n0.077604 0.416676 0.746781 Li\n0.921321 0.580088 0.252905 Li\n0.419912 0.078679 0.747095 Li\n0.832583 0.167417 0.500000 Li\n0.000011 0.999989 0.000000 Mn\n0.500392 0.499608 0.500000 Mn\n0.664947 0.335053 0.000000 Co\n0.337729 0.662271 0.000000 Co\n0.165068 0.834932 0.500000 Co\n0.640853 0.654980 0.115662 O\n0.433119 0.769969 0.610220 O\n0.156325 0.124334 0.608728 O\n0.967733 0.279704 0.117656 O\n0.796931 0.488876 0.611889 O\n0.273677 0.952355 0.114317 O\n0.875666 0.843675 0.391272 O\n0.720296 0.032267 0.882344 O\n0.345020 0.359147 0.884338 O\n0.230031 0.566881 0.389780 O\n0.047645 0.726323 0.885683 O\n0.511124 0.203069 0.388111 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.124957380721336,
"density_atomic": 0.11307341580909033,
"volume": 212.2514812900042,
"volume_molar": 5.325867903528798,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -158.09506376,
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"updated_at": "2021-11-28T01:35:13.605000Z",
"spacegroup": 5
},
{
"id": "mp-1102108",
"created_at": "2022-09-04T14:41:18.600586Z",
"structure_string": "Cs2 V1 Cl5 O4\n1.0\n2.842475 8.617133 0.000000\n-2.842475 8.617133 0.000000\n0.000000 2.079404 6.673563\nCs V Cl O\n2 1 5 4\ndirect\n0.299816 0.299816 0.727175 Cs\n0.700184 0.700184 0.272825 Cs\n0.000000 0.000000 0.000000 V\n0.108809 0.108809 0.139625 Cl\n0.891191 0.891191 0.860375 Cl\n0.327021 0.327021 0.215562 Cl\n0.672979 0.672979 0.784438 Cl\n0.500000 0.500000 0.500000 Cl\n0.839103 0.262502 0.802608 O\n0.262502 0.839103 0.802608 O\n0.160897 0.737498 0.197392 O\n0.737498 0.160897 0.197392 O\n",
"nsites": 12,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Cs-O-V",
"density": 2.8343127060878737,
"density_atomic": 0.03670574439091719,
"volume": 326.92430569448936,
"volume_molar": 16.406534889645705,
"formula_full": "Cs2 V1 Cl5 O4",
"formula_reduced": "Cs2VCl5O4",
"formula_anonymous": "AB2C4D5",
"energy": -49.3302228,
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},
{
"id": "mp-1179174",
"created_at": "2022-09-04T14:41:13.423496Z",
"structure_string": "Sr1 Al1 Cu3 Se4\n1.0\n6.071148 0.000000 0.000000\n0.000000 6.071148 0.000000\n0.000000 0.000000 6.071148\nSr Al Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.224985 0.224985 0.224985 Se\n0.775015 0.775015 0.224985 Se\n0.224985 0.775015 0.775015 Se\n0.775015 0.224985 0.775015 Se\n",
"nsites": 9,
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],
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"density": 4.608757517279214,
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"volume": 223.7754608361448,
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"formula_full": "Sr1 Al1 Cu3 Se4",
"formula_reduced": "SrAlCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -39.15829271,
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"spacegroup": 215
},
{
"id": "mp-1232309",
"created_at": "2022-09-04T14:41:13.266052Z",
"structure_string": "Ba4 Au2 C4 O4\n1.0\n-2.998094 2.998094 7.894114\n2.998094 -2.998094 7.894114\n2.998094 2.998094 -7.894114\nBa Au C O\n4 2 4 4\ndirect\n0.119528 0.619528 0.500000 Ba\n0.880472 0.380472 0.500000 Ba\n0.619528 0.119528 0.500000 Ba\n0.380472 0.880472 0.500000 Ba\n0.500000 0.500000 0.000000 Au\n0.000000 0.000000 0.000000 Au\n0.294690 0.294690 0.000000 C\n0.705310 0.705310 0.000000 C\n0.214244 0.214244 0.000000 C\n0.785756 0.785756 0.000000 C\n0.750421 0.750421 0.500842 O\n0.249579 0.750421 0.000000 O\n0.750421 0.249579 0.000000 O\n0.249579 0.249579 0.499158 O\n",
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],
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"volume": 283.8271103612701,
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"formula_full": "Ba4 Au2 C4 O4",
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{
"id": "mp-1221126",
"created_at": "2022-09-04T14:41:13.426850Z",
"structure_string": "Na2 Cd2 Rh8 O16\n1.0\n3.105695 0.000000 0.000000\n0.000000 9.190348 0.000000\n0.000000 0.092620 10.960070\nNa Cd Rh O\n2 2 8 16\ndirect\n0.250000 0.736218 0.841275 Na\n0.750000 0.263782 0.158725 Na\n0.250000 0.237215 0.661570 Cd\n0.750000 0.762785 0.338430 Cd\n0.250000 0.051550 0.884027 Rh\n0.250000 0.557802 0.617239 Rh\n0.750000 0.948450 0.115973 Rh\n0.750000 0.442198 0.382761 Rh\n0.250000 0.092062 0.399392 Rh\n0.250000 0.587786 0.098969 Rh\n0.750000 0.907938 0.600608 Rh\n0.750000 0.412214 0.901031 Rh\n0.250000 0.083348 0.068395 O\n0.250000 0.585606 0.430136 O\n0.750000 0.916652 0.931605 O\n0.750000 0.414394 0.569864 O\n0.250000 0.965780 0.709087 O\n0.250000 0.454756 0.785962 O\n0.750000 0.034220 0.290913 O\n0.750000 0.545244 0.214038 O\n0.250000 0.385971 0.023614 O\n0.250000 0.883400 0.471515 O\n0.750000 0.614029 0.976386 O\n0.750000 0.116600 0.528485 O\n0.250000 0.306009 0.338480 O\n0.250000 0.802872 0.164172 O\n0.750000 0.693991 0.661520 O\n0.750000 0.197128 0.835828 O\n",
"nsites": 28,
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"elements": [
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"Rh",
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],
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"density": 7.166223351888701,
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"volume": 312.82689740643383,
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"formula_full": "Na2 Cd2 Rh8 O16",
"formula_reduced": "NaCd(RhO2)4",
"formula_anonymous": "ABC4D8",
"energy": -178.03838797999998,
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"spacegroup": 11
},
{
"id": "mp-753064",
"created_at": "2022-09-04T14:41:17.616873Z",
"structure_string": "Li4 Ti4 Fe2 O12\n1.0\n5.220737 -0.023288 0.000569\n-2.643750 4.501887 -0.000620\n0.001146 -0.000781 10.410420\nLi Ti Fe O\n4 4 2 12\ndirect\n0.174334 0.674302 0.750012 Li\n0.325545 0.825568 0.250012 Li\n0.674442 0.174413 0.749987 Li\n0.825653 0.325687 0.249987 Li\n0.160247 0.839875 0.500114 Ti\n0.339938 0.660299 0.999911 Ti\n0.660081 0.339707 0.000094 Ti\n0.839739 0.160134 0.499875 Ti\n0.000027 0.000018 0.000000 Fe\n0.500002 0.500016 0.500001 Fe\n0.002199 0.633933 0.107287 O\n0.997805 0.366058 0.892712 O\n0.133824 0.502204 0.392676 O\n0.497631 0.866252 0.607352 O\n0.142864 0.142998 0.599801 O\n0.356999 0.357173 0.099803 O\n0.643013 0.642831 0.900203 O\n0.366348 0.997613 0.892614 O\n0.857135 0.857002 0.400198 O\n0.502357 0.133740 0.392651 O\n0.866168 0.497794 0.607322 O\n0.633650 0.002380 0.107387 O\n",
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"elements": [
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],
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"formula_full": "Li4 Ti4 Fe2 O12",
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{
"id": "mp-1034087",
"created_at": "2022-09-04T14:41:21.282816Z",
"structure_string": "Rb1 Mg14 Bi1 O16\n1.0\n8.750749 0.000000 -0.000000\n0.000000 9.013733 0.000000\n-0.000000 0.000000 4.529478\nRb Mg Bi O\n1 14 1 16\ndirect\n0.000000 -0.000000 0.000000 Rb\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.234883 0.500000 Mg\n0.000000 0.765117 0.500000 Mg\n0.500000 0.246968 0.500000 Mg\n0.500000 0.753032 0.500000 Mg\n0.256440 -0.000000 0.500000 Mg\n0.263837 0.500000 0.500000 Mg\n0.743560 -0.000000 0.500000 Mg\n0.736163 0.500000 0.500000 Mg\n0.260868 0.241561 0.000000 Mg\n0.260868 0.758439 -0.000000 Mg\n0.739132 0.241561 -0.000000 Mg\n0.739132 0.758439 -0.000000 Mg\n0.000000 0.500000 0.000000 Bi\n0.281865 -0.000000 0.000000 O\n0.269602 0.500000 -0.000000 O\n0.718135 -0.000000 -0.000000 O\n0.730398 0.500000 0.000000 O\n0.250593 0.251051 0.500000 O\n0.250593 0.748949 0.500000 O\n0.749407 0.251051 0.500000 O\n0.749407 0.748949 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.258662 0.000000 O\n0.000000 0.741338 0.000000 O\n0.500000 0.255068 0.000000 O\n0.500000 0.744932 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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],
"chemical_system": "Bi-Mg-O-Rb",
"density": 4.139869697356969,
"density_atomic": 0.08956780003393378,
"volume": 357.27125136350827,
"volume_molar": 6.723555516288715,
"formula_full": "Rb1 Mg14 Bi1 O16",
"formula_reduced": "RbMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -189.74421764,
"energy_per_atom": -5.92950680125,
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"is_stable": null,
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"updated_at": "2021-11-28T01:35:17.405000Z",
"spacegroup": 47
},
{
"id": "mp-1193750",
"created_at": "2022-09-04T14:41:18.616507Z",
"structure_string": "Na2 Mn4 Si6 O18\n1.0\n-0.063866 -0.117920 -6.590131\n1.329600 -7.094045 -0.043516\n-7.487804 -0.166466 0.465988\nNa Mn Si O\n2 4 6 18\ndirect\n0.376624 0.277683 0.583115 Na\n0.623452 0.722226 0.417078 Na\n0.146089 0.586046 0.857901 Mn\n0.853778 0.413511 0.141782 Mn\n0.133554 0.068268 0.841214 Mn\n0.866560 0.931355 0.158158 Mn\n0.346235 0.405221 0.214773 Si\n0.653684 0.594757 0.785083 Si\n0.355078 0.968942 0.211862 Si\n0.645059 0.031021 0.788338 Si\n0.144355 0.736885 0.456260 Si\n0.855686 0.263367 0.543600 Si\n0.110917 0.777377 0.673495 O\n0.888834 0.222443 0.326319 O\n0.940521 0.733091 0.322190 O\n0.059510 0.268129 0.677622 O\n0.567837 0.472621 0.180856 O\n0.432047 0.527503 0.819260 O\n0.573824 0.884221 0.157038 O\n0.426559 0.115960 0.843033 O\n0.155275 0.416040 0.064412 O\n0.844610 0.583945 0.935504 O\n0.163481 0.911454 0.060271 O\n0.836141 0.087896 0.940745 O\n0.272151 0.535550 0.407436 O\n0.727381 0.464497 0.592310 O\n0.296717 0.898904 0.404032 O\n0.703969 0.101128 0.596353 O\n0.357041 0.196221 0.271831 O\n0.643032 0.803739 0.728131 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Mn-Na-O-Si",
"density": 3.4093735243274814,
"density_atomic": 0.08528425519649845,
"volume": 351.7648120497595,
"volume_molar": 7.061257375261985,
"formula_full": "Na2 Mn4 Si6 O18",
"formula_reduced": "NaMn2(SiO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -243.59268099,
"energy_per_atom": -8.119756033,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -224.55468099,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 17.9989641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.265000Z",
"spacegroup": 2
},
{
"id": "mp-1111385",
"created_at": "2022-09-04T14:41:18.947476Z",
"structure_string": "K2 Rb1 Co1 F6\n1.0\n6.331955 0.000000 0.000000\n3.165978 5.483634 0.000000\n3.165978 1.827878 5.170020\nK Rb Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Co\n0.208742 0.791258 0.208742 F\n0.791258 0.791258 0.208742 F\n0.791258 0.208742 0.791258 F\n0.791258 0.208742 0.208742 F\n0.208742 0.791258 0.791258 F\n0.208742 0.208742 0.791258 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"Co",
"F"
],
"chemical_system": "Co-F-K-Rb",
"density": 3.1135026584229863,
"density_atomic": 0.05570593865827861,
"volume": 179.5140740979844,
"volume_molar": 10.810590226191323,
"formula_full": "K2 Rb1 Co1 F6",
"formula_reduced": "K2RbCoF6",
"formula_anonymous": "ABC2D6",
"energy": -48.48026533,
"energy_per_atom": -4.8480265330000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -44.07026533,
"band_gap": 3.2015,
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"is_magnetic": false,
"total_magnetization": 4.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.087000Z",
"spacegroup": 225
}
]
}