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{
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{
"id": "mp-1200820",
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"formula_full": "K6 Na2 Pt1 W6 O36",
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},
{
"id": "mp-557823",
"created_at": "2022-09-04T14:48:15.541864Z",
"structure_string": "Sb4 Xe4 O8 F28\n1.0\n5.930053 0.000000 0.000000\n0.000000 10.534295 0.000000\n0.000000 0.684490 12.332571\nSb Xe O F\n4 4 8 28\ndirect\n0.290683 0.669127 0.372019 Sb\n0.790683 0.330873 0.127981 Sb\n0.209317 0.669127 0.872019 Sb\n0.709317 0.330873 0.627981 Sb\n0.816445 0.801816 0.132516 Xe\n0.683555 0.801816 0.632516 Xe\n0.183555 0.198184 0.867484 Xe\n0.316445 0.198184 0.367484 Xe\n0.599171 0.127588 0.389219 O\n0.383738 0.110368 0.958149 O\n0.900829 0.127588 0.889219 O\n0.616262 0.889632 0.041851 O\n0.099171 0.872412 0.110781 O\n0.883738 0.889632 0.541851 O\n0.400829 0.872412 0.610781 O\n0.116262 0.110368 0.458149 O\n0.821728 0.511046 0.127629 F\n0.381049 0.651217 0.001890 F\n0.980530 0.339726 0.716191 F\n0.432098 0.316955 0.544021 F\n0.744313 0.892282 0.269673 F\n0.678272 0.511046 0.627629 F\n0.321728 0.488954 0.372371 F\n0.519470 0.339726 0.216191 F\n0.762845 0.150831 0.134459 F\n0.755687 0.892282 0.769673 F\n0.618951 0.348783 0.998110 F\n0.530651 0.320266 0.759716 F\n0.255687 0.107718 0.730327 F\n0.262845 0.849169 0.365541 F\n0.237155 0.849169 0.865541 F\n0.969349 0.320266 0.259716 F\n0.244313 0.107718 0.230327 F\n0.469349 0.679734 0.240284 F\n0.932098 0.683045 0.955979 F\n0.178272 0.488954 0.872371 F\n0.567902 0.683045 0.455979 F\n0.019470 0.660274 0.283809 F\n0.118951 0.651217 0.501890 F\n0.067902 0.316955 0.044021 F\n0.737155 0.150831 0.634459 F\n0.881049 0.348783 0.498110 F\n0.480530 0.660274 0.783809 F\n0.030651 0.679734 0.740284 F\n",
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"formula_full": "Sb4 Xe4 O8 F28",
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"spacegroup": 14
},
{
"id": "mp-20817",
"created_at": "2022-09-04T14:48:15.549560Z",
"structure_string": "Ge4 Pt4 Se4\n1.0\n6.077593 0.000000 0.000000\n0.000000 6.091925 0.000000\n0.000000 0.000000 6.151135\nGe Pt Se\n4 4 4\ndirect\n0.618549 0.880695 0.874390 Ge\n0.118549 0.119305 0.125610 Ge\n0.118549 0.619305 0.874390 Ge\n0.618549 0.380695 0.125610 Ge\n0.996394 0.492280 0.240125 Pt\n0.496394 0.507720 0.759875 Pt\n0.496394 0.007720 0.240125 Pt\n0.996394 0.992280 0.759875 Pt\n0.384057 0.116100 0.636328 Se\n0.884057 0.883900 0.363672 Se\n0.884057 0.383900 0.636328 Se\n0.384057 0.616100 0.363672 Se\n",
"nsites": 12,
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"elements": [
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"Se"
],
"chemical_system": "Ge-Pt-Se",
"density": 10.111171291847148,
"density_atomic": 0.05269141072765155,
"volume": 227.74110304286472,
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"formula_full": "Ge4 Pt4 Se4",
"formula_reduced": "GePtSe",
"formula_anonymous": "ABC",
"energy": -65.2613615,
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"updated_at": "2021-11-28T01:38:30.748000Z",
"spacegroup": 29
},
{
"id": "mp-10184",
"created_at": "2022-09-04T14:48:15.552259Z",
"structure_string": "Mg1 Sb1 Pt1\n1.0\n0.000000 3.177983 3.177983\n3.177983 0.000000 3.177983\n3.177983 3.177983 0.000000\nMg Sb Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 3,
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"elements": [
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"Sb",
"Pt"
],
"chemical_system": "Mg-Pt-Sb",
"density": 8.824873633187616,
"density_atomic": 0.04673438693353997,
"volume": 64.19256134174263,
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"formula_full": "Mg1 Sb1 Pt1",
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"updated_at": "2021-11-28T01:38:29.964000Z",
"spacegroup": 216
},
{
"id": "mp-1246630",
"created_at": "2022-09-04T14:48:15.556994Z",
"structure_string": "Ca14 Pt2 N12\n1.0\n0.000000 -6.332550 0.000000\n-5.995189 -3.166275 -6.098367\n5.995189 -3.166275 -6.098367\nCa Pt N\n14 2 12\ndirect\n0.276170 0.952004 0.047996 Ca\n0.723830 0.047996 0.952004 Ca\n0.223830 0.452004 0.547996 Ca\n0.776170 0.547996 0.452004 Ca\n0.765509 0.151023 0.586652 Ca\n0.496815 0.586652 0.151023 Ca\n0.734491 0.913348 0.348977 Ca\n0.003185 0.348977 0.913348 Ca\n0.234491 0.848977 0.413348 Ca\n0.503185 0.413348 0.848977 Ca\n0.265509 0.086652 0.651023 Ca\n0.996815 0.651023 0.086652 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.750000 0.250000 0.250000 Pt\n0.250000 0.750000 0.750000 Pt\n0.002057 0.070863 0.316128 N\n0.610952 0.316128 0.070863 N\n0.497943 0.183872 0.429137 N\n0.889048 0.429137 0.183872 N\n0.997943 0.929137 0.683872 N\n0.389048 0.683872 0.929137 N\n0.502057 0.816128 0.570863 N\n0.110952 0.570863 0.816128 N\n0.890851 0.355926 0.644074 N\n0.109149 0.644074 0.355926 N\n0.609149 0.855926 0.144074 N\n0.390851 0.144074 0.855926 N\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.014081792306351,
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"volume": 463.04698289561304,
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"formula_full": "Ca14 Pt2 N12",
"formula_reduced": "Ca7PtN6",
"formula_anonymous": "AB6C7",
"energy": -161.09802854,
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"spacegroup": 72
},
{
"id": "mp-3043",
"created_at": "2022-09-04T14:48:15.579626Z",
"structure_string": "Sr1 Mo6 S8\n1.0\n4.716639 -4.644247 0.000000\n4.716639 4.644247 0.000000\n0.143674 0.000000 6.617784\nSr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.228606 0.417284 0.562137 Mo\n0.562137 0.228606 0.417284 Mo\n0.417284 0.562137 0.228606 Mo\n0.582716 0.437863 0.771394 Mo\n0.437863 0.771394 0.582716 Mo\n0.771394 0.582716 0.437863 Mo\n0.245315 0.245315 0.245315 S\n0.126310 0.739654 0.384298 S\n0.739654 0.384298 0.126310 S\n0.384298 0.126310 0.739654 S\n0.873690 0.260346 0.615702 S\n0.260346 0.615702 0.873690 S\n0.754685 0.754685 0.754685 S\n0.615702 0.873690 0.260346 S\n",
"nsites": 15,
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],
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"formula_full": "Sr1 Mo6 S8",
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"formula_anonymous": "AB6C8",
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"updated_at": "2021-11-28T01:39:58.775000Z",
"spacegroup": 148
},
{
"id": "mp-1112221",
"created_at": "2022-09-04T14:48:15.645712Z",
"structure_string": "K2 In1 Ga1 F6\n1.0\n0.000000 4.551746 4.551746\n4.551746 0.000000 4.551746\n4.551746 4.551746 0.000000\nK In Ga 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 In\n0.000000 0.000000 0.000000 Ga\n0.268108 0.268108 0.731892 F\n0.268108 0.731892 0.731892 F\n0.731892 0.731892 0.268108 F\n0.268108 0.731892 0.268108 F\n0.731892 0.268108 0.731892 F\n0.731892 0.268108 0.268108 F\n",
"nsites": 10,
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"elements": [
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"Ga",
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],
"chemical_system": "F-Ga-In-K",
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"density_atomic": 0.05301953892414501,
"volume": 188.60971262513218,
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"formula_full": "K2 In1 Ga1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -46.55230848000001,
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"updated_at": "2021-11-28T01:38:45.625000Z",
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},
{
"id": "mp-1198867",
"created_at": "2022-09-04T14:48:15.815833Z",
"structure_string": "H40 Rh2 C6 N18 Cl12 O2\n1.0\n7.941216 0.000000 0.000000\n3.771596 7.956756 0.000000\n3.844283 2.298374 15.948908\nH Rh C N Cl O\n40 2 6 18 12 2\ndirect\n0.870989 0.671578 0.416961 H\n0.129011 0.328422 0.583039 H\n0.082232 0.681630 0.418731 H\n0.917768 0.318370 0.581269 H\n0.897687 0.128320 0.408554 H\n0.102313 0.871680 0.591446 H\n0.103007 0.939410 0.404768 H\n0.896993 0.060590 0.595232 H\n0.597692 0.918914 0.411150 H\n0.402308 0.081086 0.588850 H\n0.604142 0.116618 0.409403 H\n0.395858 0.883382 0.590597 H\n0.796741 0.317347 0.280000 H\n0.203259 0.682653 0.720000 H\n0.819903 0.218469 0.194337 H\n0.180097 0.781531 0.805663 H\n0.691245 0.393173 0.074049 H\n0.308755 0.606827 0.925951 H\n0.554106 0.608799 0.076836 H\n0.445894 0.391201 0.923164 H\n0.621032 0.602545 0.282431 H\n0.378968 0.397455 0.717569 H\n0.554174 0.738292 0.190653 H\n0.445826 0.261708 0.809347 H\n0.180977 0.334562 0.096380 H\n0.819023 0.665438 0.903620 H\n0.091904 0.554688 0.087078 H\n0.908096 0.445312 0.912922 H\n0.114586 0.686762 0.191892 H\n0.885414 0.313238 0.808108 H\n0.221280 0.556736 0.278337 H\n0.778720 0.443264 0.721663 H\n0.353443 0.164877 0.209399 H\n0.646557 0.835123 0.790601 H\n0.354107 0.270844 0.287204 H\n0.645893 0.729156 0.712796 H\n0.311048 0.987188 0.143358 H\n0.688952 0.012812 0.856642 H\n0.503288 0.005143 0.105379 H\n0.496712 0.994857 0.894621 H\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.860897 0.912438 0.404428 C\n0.139103 0.087562 0.595572 C\n0.675357 0.480551 0.181765 C\n0.324643 0.519449 0.818235 C\n0.216592 0.426580 0.192268 C\n0.783408 0.573420 0.807732 C\n0.948379 0.743426 0.405206 N\n0.051621 0.256574 0.594794 N\n0.962459 0.002781 0.400452 N\n0.037541 0.997219 0.599548 N\n0.674869 0.990104 0.404139 N\n0.325131 0.009896 0.595861 N\n0.768220 0.326019 0.222082 N\n0.231780 0.673981 0.777918 N\n0.648070 0.497673 0.103237 N\n0.351930 0.502327 0.896763 N\n0.610127 0.616796 0.221014 N\n0.389873 0.383204 0.778986 N\n0.166324 0.438710 0.118844 N\n0.833676 0.561290 0.881156 N\n0.181695 0.567414 0.222739 N\n0.818305 0.432586 0.777261 N\n0.300269 0.274219 0.236666 N\n0.699731 0.725781 0.763334 N\n0.971964 0.960157 0.148678 Cl\n0.028036 0.039843 0.851322 Cl\n0.903326 0.776543 0.006229 Cl\n0.096674 0.223457 0.993771 Cl\n0.678279 0.194055 0.008719 Cl\n0.321721 0.805945 0.991281 Cl\n0.797428 0.407186 0.412148 Cl\n0.202572 0.592814 0.587852 Cl\n0.377218 0.396292 0.415899 Cl\n0.622782 0.603708 0.584101 Cl\n0.586406 0.231813 0.587512 Cl\n0.413594 0.768187 0.412488 Cl\n0.426352 0.981581 0.158319 O\n0.573648 0.018419 0.841681 O\n",
"nsites": 80,
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"elements": [
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"Rh",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Rh",
"density": 1.6934868169722426,
"density_atomic": 0.07938454956601672,
"volume": 1007.7527735226547,
"volume_molar": 7.586036316792286,
"formula_full": "H40 Rh2 C6 N18 Cl12 O2",
"formula_reduced": "H20RhC3N9Cl6O",
"formula_anonymous": "ABC3D6E9F20",
"energy": -442.26767999,
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"updated_at": "2021-11-28T01:38:38.137000Z",
"spacegroup": 2
},
{
"id": "mp-1228845",
"created_at": "2022-09-04T14:48:15.965198Z",
"structure_string": "Al1 Ni4 As3\n1.0\n1.819555 -3.151561 0.000000\n1.819555 3.151561 0.000000\n0.000000 0.000000 9.946283\nAl Ni As\n1 4 3\ndirect\n0.666667 0.333333 0.000000 Al\n0.000000 0.000000 0.126824 Ni\n0.000000 0.000000 0.625901 Ni\n0.000000 0.000000 0.374099 Ni\n0.000000 0.000000 0.873176 Ni\n0.666667 0.333333 0.500000 As\n0.333333 0.666667 0.243352 As\n0.333333 0.666667 0.756648 As\n",
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"elements": [
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"As"
],
"chemical_system": "Al-As-Ni",
"density": 7.082197406310816,
"density_atomic": 0.07013071621833765,
"volume": 114.0726978331953,
"volume_molar": 8.587023040305613,
"formula_full": "Al1 Ni4 As3",
"formula_reduced": "AlNi4As3",
"formula_anonymous": "AB3C4",
"energy": -43.45236082,
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"updated_at": "2021-11-28T01:40:05.073000Z",
"spacegroup": 187
},
{
"id": "mp-569349",
"created_at": "2022-09-04T14:48:15.560648Z",
"structure_string": "Rb16 Hg8 P8 Se40\n1.0\n18.064917 0.000000 0.000000\n0.000000 18.064917 0.000000\n0.000000 0.000000 7.376903\nRb Hg P Se\n16 8 8 40\ndirect\n0.147326 0.173495 0.021820 Rb\n0.411655 0.121319 0.985353 Rb\n0.647326 0.673495 0.478180 Rb\n0.621319 0.088345 0.485353 Rb\n0.826505 0.147326 0.978180 Rb\n0.088345 0.378681 0.514647 Rb\n0.352674 0.326505 0.478180 Rb\n0.588345 0.878681 0.985353 Rb\n0.878681 0.411655 0.014647 Rb\n0.378681 0.911655 0.485353 Rb\n0.673495 0.352674 0.521820 Rb\n0.911655 0.621319 0.514647 Rb\n0.852674 0.826505 0.021820 Rb\n0.121319 0.588345 0.014647 Rb\n0.173495 0.852674 0.978180 Rb\n0.326505 0.647326 0.521820 Rb\n0.130163 0.937790 0.474186 Hg\n0.869837 0.062210 0.474186 Hg\n0.562210 0.630163 0.974186 Hg\n0.437790 0.369837 0.974186 Hg\n0.630163 0.437790 0.025814 Hg\n0.937790 0.869837 0.525814 Hg\n0.369837 0.562210 0.025814 Hg\n0.062210 0.130163 0.525814 Hg\n0.731784 0.906084 0.518753 P\n0.268216 0.093916 0.518753 P\n0.093916 0.731784 0.481247 P\n0.406084 0.768216 0.018753 P\n0.768216 0.593916 0.981247 P\n0.231784 0.406084 0.981247 P\n0.593916 0.231784 0.018753 P\n0.906084 0.268216 0.481247 P\n0.266111 0.480298 0.211501 Se\n0.696396 0.304295 0.005252 Se\n0.803604 0.195705 0.494748 Se\n0.432729 0.489527 0.740059 Se\n0.989527 0.067271 0.240059 Se\n0.233889 0.019702 0.288499 Se\n0.489527 0.567271 0.259941 Se\n0.753841 0.537816 0.717809 Se\n0.371752 0.883769 0.972055 Se\n0.567271 0.510473 0.740059 Se\n0.116231 0.371752 0.027945 Se\n0.037816 0.746159 0.217809 Se\n0.519702 0.266111 0.788499 Se\n0.962184 0.253841 0.217809 Se\n0.019702 0.766111 0.711501 Se\n0.010473 0.932729 0.240059 Se\n0.067271 0.010473 0.759941 Se\n0.246159 0.462184 0.717809 Se\n0.804295 0.803604 0.505252 Se\n0.883769 0.628248 0.027945 Se\n0.128248 0.616231 0.527945 Se\n0.628248 0.116231 0.972055 Se\n0.537816 0.246159 0.282191 Se\n0.510473 0.432729 0.259941 Se\n0.480298 0.733889 0.788499 Se\n0.746159 0.962184 0.782191 Se\n0.253841 0.037816 0.782191 Se\n0.980298 0.233889 0.711501 Se\n0.196396 0.804295 0.494748 Se\n0.695705 0.696396 0.994748 Se\n0.462184 0.753841 0.282191 Se\n0.383769 0.128248 0.472055 Se\n0.195705 0.196396 0.505252 Se\n0.932729 0.989527 0.759941 Se\n0.616231 0.871752 0.472055 Se\n0.733889 0.519702 0.211501 Se\n0.303604 0.695705 0.005252 Se\n0.766111 0.980298 0.288499 Se\n0.871752 0.383769 0.527945 Se\n0.304295 0.303604 0.994748 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Hg",
"P",
"Se"
],
"chemical_system": "Hg-P-Rb-Se",
"density": 4.399613105885109,
"density_atomic": 0.02990793874497462,
"volume": 2407.3875707030475,
"volume_molar": 20.135592798122502,
"formula_full": "Rb16 Hg8 P8 Se40",
"formula_reduced": "Rb2HgPSe5",
"formula_anonymous": "ABC2D5",
"energy": -263.0196191,
"energy_per_atom": -3.653050265277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -244.1396191,
"band_gap": 1.3781,
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"is_magnetic": false,
"total_magnetization": 0.1727062,
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"updated_at": "2021-11-28T01:40:03.083000Z",
"spacegroup": 86
},
{
"id": "mp-7547",
"created_at": "2022-09-04T14:48:15.561295Z",
"structure_string": "Ba2 Se4\n1.0\n2.513431 4.876077 0.000000\n-2.513431 4.876077 0.000000\n0.000000 4.382240 8.411982\nBa Se\n2 4\ndirect\n0.127790 0.872210 0.250000 Ba\n0.872210 0.127790 0.750000 Ba\n0.781344 0.528846 0.974041 Se\n0.471154 0.218656 0.525959 Se\n0.528846 0.781344 0.474041 Se\n0.218656 0.471154 0.025959 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-Se",
"density": 4.755527898673813,
"density_atomic": 0.029099491345027283,
"volume": 206.1891711047149,
"volume_molar": 20.69500352633863,
"formula_full": "Ba2 Se4",
"formula_reduced": "BaSe2",
"formula_anonymous": "AB2",
"energy": -28.0712419,
"energy_per_atom": -4.678540316666667,
"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:38:42.716000Z",
"spacegroup": 15
},
{
"id": "mp-1191261",
"created_at": "2022-09-04T14:48:15.566727Z",
"structure_string": "Hg2 Sb2 O2 F16\n1.0\n6.396427 0.079492 0.166758\n2.120933 6.668339 0.512751\n-0.794492 -0.250686 9.705054\nHg Sb O F\n2 2 2 16\ndirect\n0.961864 0.936478 0.621463 Hg\n0.038136 0.063522 0.378537 Hg\n0.700780 0.691908 0.315830 Sb\n0.299220 0.308092 0.684170 Sb\n0.863161 0.857444 0.874452 O\n0.136839 0.142556 0.125548 O\n0.708987 0.422218 0.366771 F\n0.291013 0.577782 0.633229 F\n0.729752 0.618430 0.130090 F\n0.270248 0.381570 0.869910 F\n0.699159 0.960742 0.262242 F\n0.300841 0.039258 0.737758 F\n0.666527 0.770501 0.504670 F\n0.333473 0.229499 0.495330 F\n0.013391 0.622157 0.352599 F\n0.986609 0.377843 0.647401 F\n0.382348 0.781802 0.286821 F\n0.617652 0.218198 0.713179 F\n0.780173 0.692834 0.855375 F\n0.219827 0.307166 0.144625 F\n0.935349 0.222723 0.041331 F\n0.064651 0.777277 0.958669 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Sb",
"O",
"F"
],
"chemical_system": "F-Hg-O-Sb",
"density": 3.934363810792452,
"density_atomic": 0.05315250908235041,
"volume": 413.9033204606558,
"volume_molar": 11.329927531115715,
"formula_full": "Hg2 Sb2 O2 F16",
"formula_reduced": "HgSbOF8",
"formula_anonymous": "ABCD8",
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"updated_at": "2021-11-28T01:38:36.586000Z",
"spacegroup": 2
}
]
}