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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=11512",
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"results": [
{
"id": "mp-1211303",
"created_at": "2022-09-04T14:45:38.575202Z",
"structure_string": "K1 Hg5 Br11\n1.0\n7.839484 6.447959 0.000000\n-7.839484 6.447959 0.000000\n0.000000 3.359904 6.130275\nK Hg Br\n1 5 11\ndirect\n0.000000 0.000000 0.000000 K\n0.346557 0.015465 0.316213 Hg\n0.653443 0.984535 0.683787 Hg\n0.984535 0.653443 0.683787 Hg\n0.015465 0.346557 0.316213 Hg\n0.500000 0.500000 0.000000 Hg\n0.647805 0.647805 0.609766 Br\n0.352195 0.352195 0.390234 Br\n0.703912 0.139832 0.301394 Br\n0.296088 0.860168 0.698606 Br\n0.860168 0.296088 0.698606 Br\n0.139832 0.703912 0.301394 Br\n0.000000 0.000000 0.500000 Br\n0.581673 0.830910 0.072963 Br\n0.418327 0.169090 0.927037 Br\n0.169090 0.418327 0.927037 Br\n0.830910 0.581673 0.072963 Br\n",
"nsites": 17,
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"elements": [
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"volume": 619.7545132945698,
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"formula_full": "K1 Hg5 Br11",
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"spacegroup": 12
},
{
"id": "mp-1239226",
"created_at": "2022-09-04T14:45:38.580396Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n6.246450 -0.021716 0.560063\n-0.073961 7.165716 1.099779\n-0.035567 -0.123683 12.379097\nTa Cr Cu S\n2 6 4 16\ndirect\n0.859638 0.299005 0.296347 Ta\n0.216985 0.887052 0.998205 Ta\n0.147898 0.698879 0.704185 Cr\n0.756516 0.118021 0.995344 Cr\n0.362721 0.558352 0.289601 Cr\n0.629240 0.448235 0.710762 Cr\n0.366007 0.043476 0.293820 Cr\n0.624373 0.947624 0.705172 Cr\n0.129276 0.201019 0.699533 Cu\n0.877919 0.801666 0.296568 Cu\n0.259918 0.376386 0.995270 Cu\n0.749630 0.626878 0.999143 Cu\n0.112338 0.652574 0.888792 S\n0.897798 0.343856 0.106738 S\n0.096281 0.154114 0.888868 S\n0.891915 0.851651 0.109489 S\n0.195850 0.781000 0.369007 S\n0.798226 0.216679 0.638392 S\n0.188463 0.285059 0.371721 S\n0.818076 0.713795 0.638266 S\n0.311914 0.965340 0.629733 S\n0.690281 0.027004 0.374196 S\n0.317618 0.465614 0.634983 S\n0.684677 0.539522 0.368387 S\n0.413717 0.094385 0.104873 S\n0.597560 0.902771 0.893291 S\n0.394929 0.607228 0.105178 S\n0.610236 0.392817 0.894135 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ta",
"density": 4.311158884556378,
"density_atomic": 0.050444049294098854,
"volume": 555.0704273710151,
"volume_molar": 11.938258019077177,
"formula_full": "Ta2 Cr6 Cu4 S16",
"formula_reduced": "TaCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -185.52404744,
"energy_per_atom": -6.625858837142857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:08.119000Z",
"spacegroup": 1
},
{
"id": "mp-1093758",
"created_at": "2022-09-04T14:45:38.582527Z",
"structure_string": "Mg1 Zn2 Ir1\n1.0\n-5.179055 5.576658 7.992386\n5.179055 -5.576658 7.992386\n5.179055 5.576658 -7.992386\nMg Zn Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.263939 0.263939 Zn\n0.000000 0.736061 0.736061 Zn\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Ir"
],
"chemical_system": "Ir-Mg-Zn",
"density": 0.6246588844363218,
"density_atomic": 0.004332105407220699,
"volume": 923.3385672778991,
"volume_molar": 139.01187053210595,
"formula_full": "Mg1 Zn2 Ir1",
"formula_reduced": "MgZn2Ir",
"formula_anonymous": "ABC2",
"energy": -5.85974074,
"energy_per_atom": -1.464935185,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:08.025000Z",
"spacegroup": 71
},
{
"id": "mp-1176116",
"created_at": "2022-09-04T14:45:38.584393Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.989263 0.000000 0.000000\n0.355545 9.777752 0.000000\n0.171207 2.208457 9.881728\nLi Mn Co O\n9 2 5 16\ndirect\n0.001278 0.751533 0.873482 Li\n0.498133 0.501859 0.488563 Li\n0.006902 0.249131 0.128431 Li\n0.497605 0.000047 0.747273 Li\n0.491418 0.496414 0.004669 Li\n0.002393 0.251082 0.623611 Li\n0.509309 0.004617 0.256040 Li\n0.989886 0.740198 0.373979 Li\n0.012618 0.503299 0.258323 Li\n0.990892 0.001105 0.996627 Mn\n0.490776 0.740768 0.129842 Mn\n0.499472 0.750216 0.624555 Co\n0.508935 0.252301 0.874395 Co\n0.001017 0.001315 0.498672 Co\n0.005999 0.499733 0.749221 Co\n0.504048 0.259418 0.371057 Co\n0.451823 0.875191 0.946791 O\n0.011036 0.623483 0.572815 O\n0.501106 0.358119 0.205867 O\n0.967589 0.131290 0.819408 O\n0.002279 0.638535 0.071535 O\n0.516325 0.375667 0.701269 O\n0.967805 0.123028 0.322969 O\n0.505540 0.874800 0.447984 O\n0.495762 0.627617 0.802306 O\n0.032523 0.362293 0.433648 O\n0.531898 0.125693 0.051620 O\n0.987159 0.879332 0.676612 O\n0.045749 0.375595 0.928971 O\n0.491750 0.129009 0.544566 O\n0.978496 0.863172 0.173635 O\n0.502482 0.634139 0.301270 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1567340103165655,
"density_atomic": 0.1107934123288398,
"volume": 288.8258365490411,
"volume_molar": 5.43546825882212,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.58598606,
"energy_per_atom": -6.487062064375,
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"energy_uncorrected": -185.06798606,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.610000Z",
"spacegroup": 1
},
{
"id": "mp-1077045",
"created_at": "2022-09-04T14:45:38.585670Z",
"structure_string": "Ti4 H2\n1.0\n4.237036 0.000000 0.000000\n0.000000 4.237036 0.000000\n0.000000 0.000000 4.237036\nTi H\n4 2\ndirect\n0.250000 0.750000 0.250000 Ti\n0.750000 0.250000 0.250000 Ti\n0.250000 0.250000 0.750000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n",
"nsites": 6,
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"elements": [
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"chemical_system": "H-Ti",
"density": 4.2238396562509735,
"density_atomic": 0.07887961612017615,
"volume": 76.0652789037255,
"volume_molar": 7.634596941781559,
"formula_full": "Ti4 H2",
"formula_reduced": "Ti2H",
"formula_anonymous": "AB2",
"energy": -39.90511407,
"energy_per_atom": -6.6508523450000006,
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"energy_uncorrected": -39.54711407,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.154000Z",
"spacegroup": 224
},
{
"id": "mp-1217176",
"created_at": "2022-09-04T14:45:38.596795Z",
"structure_string": "V2 H12 S2 O20\n1.0\n7.469019 0.000000 0.000000\n2.417305 7.293771 0.000000\n1.990972 0.873014 7.600352\nV H S O\n2 12 2 20\ndirect\n0.718011 0.135730 0.813230 V\n0.281989 0.864270 0.186770 V\n0.551185 0.546515 0.723807 H\n0.448815 0.453485 0.276193 H\n0.914895 0.394665 0.949248 H\n0.085105 0.605335 0.050752 H\n0.884426 0.259194 0.488921 H\n0.115574 0.740806 0.511079 H\n0.036384 0.146779 0.800725 H\n0.963616 0.853221 0.199275 H\n0.784859 0.117077 0.446921 H\n0.215141 0.882923 0.553079 H\n0.387509 0.447269 0.816502 H\n0.612491 0.552731 0.183498 H\n0.432187 0.918582 0.762727 S\n0.567813 0.081418 0.237273 S\n0.572886 0.786741 0.650935 O\n0.427114 0.213259 0.349065 O\n0.425574 0.824813 0.953045 O\n0.574426 0.175187 0.046955 O\n0.236722 0.969948 0.725820 O\n0.763278 0.030052 0.274180 O\n0.905762 0.238342 0.818733 O\n0.094238 0.761658 0.181267 O\n0.988724 0.544199 0.561689 O\n0.011276 0.455801 0.438311 O\n0.486407 0.094030 0.751436 O\n0.513593 0.905970 0.248564 O\n0.092006 0.521611 0.965280 O\n0.907994 0.478389 0.034720 O\n0.828997 0.920555 0.844098 O\n0.171003 0.079445 0.155902 O\n0.812458 0.169351 0.541480 O\n0.187542 0.830649 0.458520 O\n0.523994 0.425771 0.760022 O\n0.476006 0.574229 0.239978 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"H",
"S",
"O"
],
"chemical_system": "H-O-S-V",
"density": 1.99762056899587,
"density_atomic": 0.08694670058687885,
"volume": 414.04676378752396,
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"formula_full": "V2 H12 S2 O20",
"formula_reduced": "VH6SO10",
"formula_anonymous": "ABC6D10",
"energy": -219.23106723,
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"updated_at": "2021-11-28T01:37:02.580000Z",
"spacegroup": 2
},
{
"id": "mp-1077596",
"created_at": "2022-09-04T14:45:38.718067Z",
"structure_string": "Eu1 In1 Pt4\n1.0\n0.000000 3.848099 3.848099\n3.848099 0.000000 3.848099\n3.848099 3.848099 0.000000\nEu In Pt\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 In\n0.624629 0.624629 0.126113 Pt\n0.624629 0.126113 0.624629 Pt\n0.126113 0.624629 0.624629 Pt\n0.624629 0.624629 0.624629 Pt\n",
"nsites": 6,
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"volume": 113.96426803006342,
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"formula_full": "Eu1 In1 Pt4",
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"energy": -41.48932067,
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"updated_at": "2021-11-28T01:37:03.717000Z",
"spacegroup": 216
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{
"id": "mp-31087",
"created_at": "2022-09-04T14:45:38.795374Z",
"structure_string": "Tb4 Pd4 Pb2\n1.0\n7.979156 0.000000 0.000000\n0.000000 7.979156 0.000000\n0.000000 0.000000 3.614988\nTb Pd Pb\n4 4 2\ndirect\n0.671560 0.171560 0.500000 Tb\n0.171560 0.328440 0.500000 Tb\n0.828440 0.671560 0.500000 Tb\n0.328440 0.828440 0.500000 Tb\n0.374950 0.125050 0.000000 Pd\n0.125050 0.625050 0.000000 Pd\n0.625050 0.874950 0.000000 Pd\n0.874950 0.374950 0.000000 Pd\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 10,
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"elements": [
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"density": 10.647566418737705,
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"volume": 230.15518965432895,
"volume_molar": 13.860269487428647,
"formula_full": "Tb4 Pd4 Pb2",
"formula_reduced": "Tb2Pd2Pb",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:37:06.255000Z",
"spacegroup": 127
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{
"id": "mp-11356",
"created_at": "2022-09-04T14:45:38.811183Z",
"structure_string": "La3 Co2 Sn7\n1.0\n2.323783 -13.886901 0.000000\n2.323783 13.886901 0.000000\n0.000000 0.000000 4.645000\nLa Co Sn\n3 2 7\ndirect\n0.500000 0.500000 0.500000 La\n0.184559 0.815441 0.000000 La\n0.815441 0.184559 0.000000 La\n0.627271 0.372729 0.500000 Co\n0.372729 0.627271 0.500000 Co\n0.717372 0.282628 0.500000 Sn\n0.282628 0.717372 0.500000 Sn\n0.590147 0.409853 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.409853 0.590147 0.000000 Sn\n0.909682 0.090318 0.500000 Sn\n0.090318 0.909682 0.500000 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"Co",
"Sn"
],
"chemical_system": "Co-La-Sn",
"density": 7.563816268197945,
"density_atomic": 0.040028067401515786,
"volume": 299.7896420936271,
"volume_molar": 15.044795192315362,
"formula_full": "La3 Co2 Sn7",
"formula_reduced": "La3Co2Sn7",
"formula_anonymous": "A2B3C7",
"energy": -63.99232616,
"energy_per_atom": -5.3326938466666665,
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"updated_at": "2021-11-28T01:37:01.264000Z",
"spacegroup": 65
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{
"id": "mp-1094416",
"created_at": "2022-09-04T14:45:38.997903Z",
"structure_string": "Mg8 Ti8\n1.0\n4.840606 0.000000 0.000000\n0.000000 5.322252 0.000000\n0.000000 0.000000 12.297037\nMg Ti\n8 8\ndirect\n0.000000 0.671354 0.120604 Mg\n0.000000 0.174052 0.249782 Mg\n0.000000 0.174052 0.750218 Mg\n0.000000 0.671354 0.879396 Mg\n0.500000 0.825948 0.250218 Mg\n0.500000 0.328646 0.379396 Mg\n0.500000 0.328646 0.620604 Mg\n0.500000 0.825948 0.749782 Mg\n0.000000 0.177844 0.000000 Ti\n0.000000 0.675386 0.395004 Ti\n0.000000 0.133851 0.500000 Ti\n0.000000 0.675386 0.604996 Ti\n0.500000 0.866149 0.000000 Ti\n0.500000 0.324614 0.104996 Ti\n0.500000 0.822156 0.500000 Ti\n0.500000 0.324614 0.895004 Ti\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.026301384396603,
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"volume": 316.80764151928713,
"volume_molar": 11.924126319204797,
"formula_full": "Mg8 Ti8",
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"energy": -73.09489634,
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{
"id": "mp-677654",
"created_at": "2022-09-04T14:45:39.012209Z",
"structure_string": "Zn11 Fe22 O44\n1.0\n5.275454 0.065249 3.087191\n1.862119 4.953972 3.008176\n0.437812 -0.250083 36.262680\nZn Fe O\n11 22 44\ndirect\n0.102704 0.092109 0.016271 Zn\n0.544155 0.984077 0.084704 Zn\n0.542671 0.987284 0.250775 Zn\n0.113998 0.091134 0.508778 Zn\n0.545894 0.988443 0.416494 Zn\n0.517256 0.984908 0.587183 Zn\n0.140190 0.119444 0.686633 Zn\n0.003630 0.496558 0.749893 Zn\n0.140871 0.120386 0.853864 Zn\n0.994613 0.512495 0.585881 Zn\n0.000748 0.504291 0.915622 Zn\n0.508812 0.532267 0.999029 Fe\n0.115942 0.079750 0.180654 Fe\n0.476798 0.510832 0.086262 Fe\n0.121011 0.087309 0.344895 Fe\n0.545510 0.522659 0.162118 Fe\n0.482330 0.511312 0.252416 Fe\n0.857903 0.878860 0.148790 Fe\n0.547306 0.525042 0.327534 Fe\n0.481314 0.505750 0.418200 Fe\n0.856482 0.876093 0.315620 Fe\n0.554035 0.517839 0.493282 Fe\n0.499363 0.497028 0.582658 Fe\n0.870051 0.873864 0.481388 Fe\n0.500574 0.490015 0.668419 Fe\n0.496852 0.495583 0.749940 Fe\n0.867578 0.875592 0.648158 Fe\n0.495415 0.508305 0.834337 Fe\n0.498493 0.001383 0.750360 Fe\n0.494178 0.502846 0.917509 Fe\n0.860410 0.877502 0.812930 Fe\n0.502890 0.015751 0.914347 Fe\n0.853402 0.885036 0.980735 Fe\n0.282001 0.248013 0.121130 O\n0.264635 0.719449 0.042976 O\n0.716069 0.279647 0.041026 O\n0.260949 0.739140 0.128909 O\n0.681550 0.785085 0.042888 O\n0.700238 0.268677 0.128914 O\n0.276378 0.718065 0.207567 O\n0.281038 0.250276 0.285456 O\n0.737589 0.268582 0.207232 O\n0.761885 0.742186 0.125036 O\n0.258929 0.737487 0.295784 O\n0.684834 0.775523 0.211703 O\n0.703168 0.267710 0.295334 O\n0.287887 0.257675 0.449045 O\n0.278009 0.724895 0.372813 O\n0.743807 0.271635 0.372308 O\n0.764039 0.743219 0.290965 O\n0.265350 0.726617 0.462526 O\n0.708920 0.257040 0.462101 O\n0.680431 0.774187 0.378765 O\n0.268373 0.706819 0.542072 O\n0.265500 0.264418 0.618972 O\n0.724832 0.254626 0.541391 O\n0.757002 0.745788 0.459369 O\n0.266753 0.731859 0.625962 O\n0.286684 0.240128 0.709523 O\n0.748204 0.268545 0.622406 O\n0.275768 0.252578 0.786129 O\n0.733175 0.733369 0.547618 O\n0.267442 0.716316 0.710562 O\n0.720342 0.242212 0.711329 O\n0.735521 0.732349 0.630375 O\n0.275721 0.260018 0.874477 O\n0.267932 0.753224 0.791131 O\n0.728748 0.746686 0.713863 O\n0.735954 0.269510 0.791812 O\n0.272012 0.267023 0.952916 O\n0.272904 0.718938 0.877981 O\n0.719469 0.263650 0.877646 O\n0.721639 0.757115 0.791300 O\n0.267251 0.744272 0.958239 O\n0.728177 0.740753 0.878532 O\n0.716544 0.282109 0.958893 O\n0.732970 0.760838 0.956010 O\n",
"nsites": 77,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 4.688839256062707,
"density_atomic": 0.08198288572940036,
"volume": 939.2204155163884,
"volume_molar": 7.34560720377322,
"formula_full": "Zn11 Fe22 O44",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -537.5883241299999,
"energy_per_atom": -6.981666547142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -457.72832413,
"band_gap": 0.7329000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 110.0002232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.457000Z",
"spacegroup": 1
},
{
"id": "mp-1105042",
"created_at": "2022-09-04T14:45:39.026615Z",
"structure_string": "Dy5 Co2 B6\n1.0\n-2.695065 -4.667990 0.000000\n2.695065 -4.667990 0.000000\n0.000000 -3.111993 7.800100\nDy Co B\n5 2 6\ndirect\n0.000000 0.000000 0.000000 Dy\n0.250757 0.250757 0.247729 Dy\n0.749243 0.749243 0.752271 Dy\n0.416893 0.416893 0.749320 Dy\n0.583107 0.583107 0.250680 Dy\n0.119830 0.119830 0.640510 Co\n0.880170 0.880170 0.359490 Co\n0.168500 0.831500 0.500000 B\n0.831500 0.500000 0.500000 B\n0.500000 0.168500 0.500000 B\n0.168500 0.500000 0.500000 B\n0.500000 0.831500 0.500000 B\n0.831500 0.168500 0.500000 B\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Co",
"B"
],
"chemical_system": "B-Co-Dy",
"density": 8.420623930963398,
"density_atomic": 0.06623903930804904,
"volume": 196.25888502915384,
"volume_molar": 9.091527931124778,
"formula_full": "Dy5 Co2 B6",
"formula_reduced": "Dy5(CoB3)2",
"formula_anonymous": "A2B5C6",
"energy": -84.24758244,
"energy_per_atom": -6.480583264615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.24758244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.352000Z",
"spacegroup": 166
}
]
}