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{
"count": 146323,
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"results": [
{
"id": "mp-4564",
"created_at": "2022-09-04T14:44:17.383184Z",
"structure_string": "Ba4 Nb14 O23\n1.0\n6.304010 -10.533382 0.000000\n6.304010 10.533382 0.000000\n0.000000 0.000000 4.204909\nBa Nb O\n4 14 23\ndirect\n0.228791 0.431940 0.000000 Ba\n0.771209 0.568060 0.000000 Ba\n0.431940 0.228791 0.000000 Ba\n0.568060 0.771209 0.000000 Ba\n0.500000 0.500000 0.500000 Nb\n0.959842 0.361702 0.500000 Nb\n0.040158 0.638298 0.500000 Nb\n0.361702 0.959842 0.500000 Nb\n0.638298 0.040158 0.500000 Nb\n0.162863 0.162863 0.500000 Nb\n0.837137 0.837137 0.500000 Nb\n0.297937 0.702063 0.500000 Nb\n0.702063 0.297937 0.500000 Nb\n0.203693 0.796307 0.000000 Nb\n0.796307 0.203693 0.000000 Nb\n0.099668 0.900332 0.500000 Nb\n0.900332 0.099668 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.662027 0.662027 0.500000 O\n0.337973 0.337973 0.500000 O\n0.500000 0.500000 0.000000 O\n0.404009 0.595991 0.500000 O\n0.595991 0.404009 0.500000 O\n0.863984 0.467951 0.500000 O\n0.136016 0.532049 0.500000 O\n0.467951 0.863984 0.500000 O\n0.532049 0.136016 0.500000 O\n0.969861 0.363687 0.000000 O\n0.030139 0.636313 0.000000 O\n0.363687 0.969861 0.000000 O\n0.636313 0.030139 0.000000 O\n0.069784 0.269476 0.500000 O\n0.930216 0.730524 0.500000 O\n0.269476 0.069784 0.500000 O\n0.730524 0.930216 0.500000 O\n0.170212 0.170211 0.000000 O\n0.899592 0.100408 0.000000 O\n0.100408 0.899592 0.000000 O\n0.696098 0.303902 0.000000 O\n0.303902 0.696098 0.000000 O\n0.829789 0.829789 0.000000 O\n",
"nsites": 41,
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"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 6.595323270428229,
"density_atomic": 0.07341968750714022,
"volume": 558.4333220706321,
"volume_molar": 8.20235139166771,
"formula_full": "Ba4 Nb14 O23",
"formula_reduced": "Ba4Nb14O23",
"formula_anonymous": "A4B14C23",
"energy": -378.1595924199999,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:29.440000Z",
"spacegroup": 65
},
{
"id": "mp-642535",
"created_at": "2022-09-04T14:48:23.049852Z",
"structure_string": "Cs8 Sb28 S46\n1.0\n12.247682 0.000000 0.000000\n-4.939743 13.521300 0.000000\n-1.199214 -1.436020 14.966462\nCs Sb S\n8 28 46\ndirect\n0.356377 0.266863 0.021163 Cs\n0.840508 0.240232 0.007514 Cs\n0.643623 0.733137 0.978837 Cs\n0.245610 0.972484 0.718438 Cs\n0.261606 0.004906 0.431319 Cs\n0.738394 0.995094 0.568681 Cs\n0.754390 0.027516 0.281562 Cs\n0.159492 0.759768 0.992486 Cs\n0.605969 0.613887 0.289527 Sb\n0.415307 0.706135 0.714588 Sb\n0.585862 0.234754 0.780666 Sb\n0.910226 0.773930 0.226404 Sb\n0.394548 0.027899 0.193132 Sb\n0.089774 0.226070 0.773596 Sb\n0.088921 0.304575 0.279326 Sb\n0.414138 0.765246 0.219334 Sb\n0.890283 0.372359 0.706812 Sb\n0.884524 0.389041 0.408441 Sb\n0.764672 0.473742 0.119078 Sb\n0.109717 0.627641 0.293188 Sb\n0.110544 0.044003 0.194937 Sb\n0.619736 0.621212 0.587828 Sb\n0.404796 0.716993 0.459570 Sb\n0.584693 0.293865 0.285412 Sb\n0.903816 0.717247 0.467058 Sb\n0.115476 0.610959 0.591559 Sb\n0.235328 0.526258 0.880922 Sb\n0.889456 0.955997 0.805063 Sb\n0.745093 0.522752 0.884403 Sb\n0.394031 0.386113 0.710473 Sb\n0.605452 0.972101 0.806868 Sb\n0.380264 0.378788 0.412172 Sb\n0.595204 0.283007 0.540430 Sb\n0.096184 0.282753 0.532942 Sb\n0.911079 0.695425 0.720674 Sb\n0.254907 0.477248 0.115597 Sb\n0.384018 0.257296 0.527797 S\n0.408138 0.548241 0.575093 S\n0.627698 0.744411 0.722821 S\n0.885374 0.256185 0.516456 S\n0.557435 0.166243 0.151017 S\n0.903472 0.537371 0.575855 S\n0.421143 0.503462 0.849951 S\n0.919866 0.823835 0.614443 S\n0.615982 0.742704 0.472203 S\n0.766368 0.978971 0.924064 S\n0.442565 0.833757 0.848983 S\n0.578857 0.496538 0.150049 S\n0.119557 0.716224 0.737212 S\n0.934552 0.866974 0.378411 S\n0.897854 0.575132 0.298796 S\n0.452806 0.867754 0.368391 S\n0.856378 0.618912 0.038757 S\n0.465472 0.906792 0.118350 S\n0.614188 0.767652 0.208909 S\n0.411952 0.826460 0.602313 S\n0.350010 0.621596 0.034720 S\n0.143622 0.381088 0.961243 S\n0.065448 0.133026 0.621589 S\n0.588048 0.173540 0.397687 S\n0.061307 0.182206 0.137805 S\n0.882441 0.207994 0.775608 S\n0.921529 0.919087 0.136468 S\n0.096528 0.462629 0.424145 S\n0.102146 0.424868 0.701204 S\n0.938693 0.817794 0.862195 S\n0.078471 0.080913 0.863532 S\n0.385812 0.232348 0.791091 S\n0.233632 0.021029 0.075936 S\n0.605795 0.432843 0.705360 S\n0.547194 0.132246 0.631609 S\n0.591862 0.451759 0.424907 S\n0.534528 0.093208 0.881650 S\n0.114626 0.743815 0.483544 S\n0.080134 0.176165 0.385557 S\n0.078942 0.513148 0.149711 S\n0.117559 0.792006 0.224392 S\n0.394205 0.567157 0.294640 S\n0.649990 0.378404 0.965280 S\n0.921058 0.486852 0.850289 S\n0.372302 0.255589 0.277179 S\n0.880443 0.283776 0.262788 S\n",
"nsites": 82,
"nelements": 3,
"elements": [
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"Sb",
"S"
],
"chemical_system": "Cs-S-Sb",
"density": 3.9846762802894933,
"density_atomic": 0.03308433080290849,
"volume": 2478.5146929068687,
"volume_molar": 18.202395556601633,
"formula_full": "Cs8 Sb28 S46",
"formula_reduced": "Cs4Sb14S23",
"formula_anonymous": "A4B14C23",
"energy": -372.70251179,
"energy_per_atom": -4.545152582804878,
"energy_above_hull": null,
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"energy_uncorrected": -349.5645117899999,
"band_gap": 1.3784999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0016297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:55.618000Z",
"spacegroup": 2
},
{
"id": "mp-1213598",
"created_at": "2022-09-04T14:45:11.825314Z",
"structure_string": "Ho26 Mg8 Zn108\n1.0\n0.000000 0.000000 -13.947568\n-7.191344 -12.455773 -0.000000\n-7.191344 12.455773 0.000000\nHo Mg Zn\n26 8 108\ndirect\n0.946415 0.793437 0.206563 Ho\n0.053585 0.206563 0.793437 Ho\n0.946415 0.413126 0.206563 Ho\n0.446415 0.206563 0.793437 Ho\n0.053585 0.586874 0.793437 Ho\n0.553585 0.793437 0.206563 Ho\n0.946415 0.793437 0.586874 Ho\n0.446415 0.586874 0.793437 Ho\n0.053585 0.206563 0.413126 Ho\n0.553585 0.413126 0.206563 Ho\n0.446415 0.206563 0.413126 Ho\n0.553585 0.793437 0.586874 Ho\n0.750000 0.458139 0.541861 Ho\n0.250000 0.541861 0.458139 Ho\n0.750000 0.083721 0.541861 Ho\n0.250000 0.916279 0.458139 Ho\n0.750000 0.458139 0.916279 Ho\n0.250000 0.541861 0.083721 Ho\n0.750000 0.125866 0.874134 Ho\n0.250000 0.874134 0.125866 Ho\n0.750000 0.748269 0.874134 Ho\n0.250000 0.251731 0.125866 Ho\n0.750000 0.125866 0.251731 Ho\n0.250000 0.874134 0.748269 Ho\n-0.000000 0.000000 0.000000 Ho\n0.500000 0.000000 0.000000 Ho\n0.250000 0.666667 0.333333 Mg\n0.750000 0.333333 0.666667 Mg\n-0.000000 0.500000 0.500000 Mg\n-0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.946138 0.396079 0.603921 Zn\n0.053862 0.603921 0.396079 Zn\n0.946138 0.207841 0.603921 Zn\n0.446138 0.603921 0.396079 Zn\n0.053862 0.792159 0.396079 Zn\n0.553862 0.396079 0.603921 Zn\n0.946138 0.396079 0.792159 Zn\n0.446138 0.792159 0.396079 Zn\n0.053862 0.603921 0.207841 Zn\n0.553862 0.207841 0.603921 Zn\n0.446138 0.603921 0.207841 Zn\n0.553862 0.396079 0.792159 Zn\n0.342858 0.767241 0.232759 Zn\n0.657142 0.232759 0.767241 Zn\n0.342858 0.465518 0.232759 Zn\n0.842858 0.232759 0.767241 Zn\n0.657142 0.534482 0.767241 Zn\n0.157142 0.767241 0.232759 Zn\n0.342858 0.767241 0.534482 Zn\n0.842858 0.534482 0.767241 Zn\n0.657142 0.232759 0.465518 Zn\n0.157142 0.465518 0.232759 Zn\n0.842858 0.232759 0.465518 Zn\n0.157142 0.767241 0.534482 Zn\n-0.000000 0.799916 0.799916 Zn\n-0.000000 0.200084 0.200084 Zn\n-0.000000 0.000000 0.200084 Zn\n0.500000 0.200084 0.200084 Zn\n-0.000000 1.000000 0.799916 Zn\n0.500000 0.799916 0.799916 Zn\n-0.000000 0.200084 0.000000 Zn\n0.500000 1.000000 0.799916 Zn\n-0.000000 0.799916 1.000000 Zn\n0.500000 0.000000 0.200084 Zn\n0.500000 0.799916 1.000000 Zn\n0.500000 0.200084 0.000000 Zn\n0.750000 0.730979 0.269021 Zn\n0.250000 0.269021 0.730979 Zn\n0.750000 0.538043 0.269021 Zn\n0.250000 0.461957 0.730979 Zn\n0.750000 0.730979 0.461957 Zn\n0.250000 0.269021 0.538043 Zn\n0.750000 0.917058 0.281299 Zn\n0.250000 0.082942 0.718701 Zn\n0.750000 0.364241 0.082942 Zn\n0.250000 0.635759 0.718701 Zn\n0.250000 0.635759 0.917058 Zn\n0.750000 0.364241 0.281299 Zn\n0.750000 0.718701 0.635759 Zn\n0.250000 0.281299 0.917058 Zn\n0.250000 0.281299 0.364241 Zn\n0.750000 0.718701 0.082942 Zn\n0.250000 0.082942 0.364241 Zn\n0.750000 0.917058 0.635759 Zn\n0.896884 0.639179 0.674864 Zn\n0.103116 0.360821 0.325136 Zn\n0.896884 0.035685 0.360821 Zn\n0.396884 0.360821 0.325136 Zn\n0.103116 0.964315 0.325136 Zn\n0.103116 0.964315 0.639179 Zn\n0.603116 0.639179 0.674864 Zn\n0.896884 0.035685 0.674864 Zn\n0.896884 0.325136 0.964315 Zn\n0.396884 0.964315 0.639179 Zn\n0.103116 0.674864 0.639179 Zn\n0.103116 0.674864 0.035685 Zn\n0.603116 0.035685 0.360821 Zn\n0.896884 0.325136 0.360821 Zn\n0.603116 0.035685 0.674864 Zn\n0.396884 0.964315 0.325136 Zn\n0.396884 0.674864 0.035685 Zn\n0.603116 0.325136 0.360821 Zn\n0.603116 0.325136 0.964315 Zn\n0.396884 0.674864 0.639179 Zn\n0.103116 0.360821 0.035685 Zn\n0.896884 0.639179 0.964315 Zn\n0.603116 0.639179 0.964315 Zn\n0.396884 0.360821 0.035685 Zn\n0.901961 0.666667 0.333333 Zn\n0.098039 0.333333 0.666667 Zn\n0.401961 0.333333 0.666667 Zn\n0.598039 0.666667 0.333333 Zn\n0.352223 0.435948 0.564052 Zn\n0.647777 0.564052 0.435948 Zn\n0.352223 0.128104 0.564052 Zn\n0.852223 0.564052 0.435948 Zn\n0.647777 0.871896 0.435948 Zn\n0.147777 0.435948 0.564052 Zn\n0.352223 0.435948 0.871896 Zn\n0.852223 0.871896 0.435948 Zn\n0.647777 0.564052 0.128104 Zn\n0.147777 0.128104 0.564052 Zn\n0.852223 0.564052 0.128104 Zn\n0.147777 0.435948 0.871896 Zn\n0.843047 0.904795 0.095205 Zn\n0.156953 0.095205 0.904795 Zn\n0.843047 0.190411 0.095205 Zn\n0.343047 0.095205 0.904795 Zn\n0.156953 0.809589 0.904795 Zn\n0.656953 0.904795 0.095205 Zn\n0.843047 0.904795 0.809589 Zn\n0.343047 0.809589 0.904795 Zn\n0.156953 0.095205 0.190411 Zn\n0.656953 0.190411 0.095205 Zn\n0.343047 0.095205 0.190411 Zn\n0.656953 0.904795 0.809589 Zn\n0.750000 0.000000 0.000000 Zn\n0.250000 0.000000 0.000000 Zn\n",
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"elements": [
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],
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"volume": 2498.6718944542868,
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"formula_full": "Ho26 Mg8 Zn108",
"formula_reduced": "Ho13(Mg2Zn27)2",
"formula_anonymous": "A4B13C54",
"energy": -311.55252756,
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"total_magnetization": 2.26e-05,
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"updated_at": "2021-11-28T01:36:53.153000Z",
"spacegroup": 194
},
{
"id": "mp-1202323",
"created_at": "2022-09-04T14:39:44.992316Z",
"structure_string": "Si16 H144 C52\n1.0\n13.229814 0.000000 0.000000\n0.000000 13.229814 0.000000\n0.000000 0.000000 13.229814\nSi H C\n16 144 52\ndirect\n0.911740 0.911740 0.911740 Si\n0.088260 0.411740 0.588260 Si\n0.411740 0.588260 0.088260 Si\n0.588260 0.088260 0.411740 Si\n0.997910 0.942131 0.131036 Si\n0.868964 0.497910 0.557869 Si\n0.442131 0.368964 0.002090 Si\n0.497910 0.557869 0.868964 Si\n0.368964 0.002090 0.442131 Si\n0.942131 0.131036 0.997910 Si\n0.002090 0.442131 0.368964 Si\n0.131036 0.997910 0.942131 Si\n0.557869 0.868964 0.497910 Si\n0.502090 0.057869 0.631036 Si\n0.631036 0.502090 0.057869 Si\n0.057869 0.631036 0.502090 Si\n0.927543 0.007211 0.747083 H\n0.252917 0.427543 0.492789 H\n0.507211 0.752917 0.072457 H\n0.427543 0.492789 0.252917 H\n0.752917 0.072457 0.507211 H\n0.007211 0.747083 0.927543 H\n0.072457 0.507211 0.752917 H\n0.747083 0.927543 0.007211 H\n0.492789 0.252917 0.427543 H\n0.572457 0.992789 0.247083 H\n0.247083 0.572457 0.992789 H\n0.992789 0.247083 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