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{
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"results": [
{
"id": "mp-554445",
"created_at": "2022-09-04T14:39:09.765751Z",
"structure_string": "Bi20 I4 O28\n1.0\n-2.745447 8.320892 11.849334\n2.745447 -8.320892 11.849334\n2.745447 8.320892 -11.849334\nBi I O\n20 4 28\ndirect\n0.882795 0.350059 0.613102 Bi\n0.982665 0.102069 0.963577 Bi\n0.382795 0.769693 0.532736 Bi\n0.236957 0.269693 0.886898 Bi\n0.263043 0.149941 0.032736 Bi\n0.361508 0.980912 0.463577 Bi\n0.617205 0.230307 0.467264 Bi\n0.138492 0.602069 0.619404 Bi\n0.047454 0.797454 0.250000 Bi\n0.763043 0.730307 0.113102 Bi\n0.117205 0.649941 0.386898 Bi\n0.452546 0.702546 0.750000 Bi\n0.482665 0.519088 0.880596 Bi\n0.517335 0.480912 0.119404 Bi\n0.017335 0.897931 0.036423 Bi\n0.736957 0.850059 0.967264 Bi\n0.547454 0.297454 0.250000 Bi\n0.861508 0.397931 0.380596 Bi\n0.638492 0.019088 0.536423 Bi\n0.952546 0.202546 0.750000 Bi\n0.343216 0.093216 0.250000 I\n0.156784 0.406784 0.750000 I\n0.843216 0.593216 0.250000 I\n0.656784 0.906784 0.750000 I\n0.923427 0.483999 0.899622 O\n0.584377 0.983999 0.060572 O\n0.290493 0.924782 0.515454 O\n0.406090 0.367360 0.872936 O\n0.209507 0.724962 0.634289 O\n0.709507 0.075218 0.484546 O\n0.423427 0.523805 0.439428 O\n0.494424 0.867360 0.461270 O\n0.590672 0.575218 0.865711 O\n0.005576 0.466846 0.372936 O\n0.750000 0.501352 0.751352 O\n0.076573 0.516001 0.100378 O\n0.790493 0.275038 0.365711 O\n0.994424 0.533154 0.627064 O\n0.093910 0.966846 0.961270 O\n0.909328 0.775038 0.984546 O\n0.750000 0.001352 0.251352 O\n0.090672 0.224962 0.015454 O\n0.576573 0.476195 0.560572 O\n0.084377 0.023805 0.600378 O\n0.593910 0.632640 0.127064 O\n0.505576 0.132640 0.538730 O\n0.250000 0.998648 0.748648 O\n0.906090 0.033154 0.038730 O\n0.250000 0.498648 0.248648 O\n0.915623 0.976195 0.399622 O\n0.409328 0.424782 0.134289 O\n0.415623 0.016001 0.939428 O\n",
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"elements": [
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"I",
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],
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"density": 7.875358742701983,
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"volume": 1082.7716642624223,
"volume_molar": 12.539621871399556,
"formula_full": "Bi20 I4 O28",
"formula_reduced": "Bi5IO7",
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"energy": -304.4567372,
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"updated_at": "2021-11-28T01:34:37.650000Z",
"spacegroup": 73
},
{
"id": "mp-696845",
"created_at": "2022-09-04T14:39:09.776616Z",
"structure_string": "Mg1 H12 Cl2 O6\n1.0\n3.570526 4.967953 0.000000\n-3.570526 4.967953 0.000000\n0.000000 0.415530 6.095651\nMg H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.238743 0.238743 0.738939 H\n0.761257 0.761257 0.261061 H\n0.271432 0.271432 0.993282 H\n0.728568 0.728568 0.006718 H\n0.720729 0.323589 0.720343 H\n0.323589 0.720729 0.720343 H\n0.279271 0.676411 0.279657 H\n0.676411 0.279271 0.279657 H\n0.684070 0.080551 0.682721 H\n0.080551 0.684070 0.682721 H\n0.315930 0.919449 0.317279 H\n0.919449 0.315930 0.317279 H\n0.317609 0.317609 0.387596 Cl\n0.682391 0.682391 0.612404 Cl\n0.199525 0.199525 0.890761 O\n0.800475 0.800475 0.109239 O\n0.750931 0.163999 0.778657 O\n0.163999 0.750931 0.778657 O\n0.249069 0.836001 0.221343 O\n0.836001 0.249069 0.221343 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-O",
"density": 1.5611061445980694,
"density_atomic": 0.09710901002077597,
"volume": 216.25181839982878,
"volume_molar": 6.201423285760605,
"formula_full": "Mg1 H12 Cl2 O6",
"formula_reduced": "MgH12(ClO3)2",
"formula_anonymous": "AB2C6D12",
"energy": -105.59341024,
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"updated_at": "2021-11-28T01:34:39.779000Z",
"spacegroup": 12
},
{
"id": "mp-766140",
"created_at": "2022-09-04T14:39:09.780519Z",
"structure_string": "K8 Li14 Mn4 O16\n1.0\n5.702699 0.000000 0.000000\n-0.001955 8.975290 0.000000\n-1.519305 -0.005684 10.821752\nK Li Mn O\n8 14 4 16\ndirect\n0.087092 0.005660 0.837067 K\n0.131559 0.756700 0.370340 K\n0.421831 0.501958 0.659762 K\n0.625646 0.747330 0.859756 K\n0.382240 0.252203 0.122656 K\n0.587216 0.500447 0.337200 K\n0.890258 0.252254 0.632964 K\n0.920007 0.003897 0.158430 K\n0.007131 0.507784 0.502096 Li\n0.096472 0.748152 0.693247 Li\n0.317715 0.482391 0.926504 Li\n0.190291 0.982832 0.572640 Li\n0.072840 0.478015 0.202257 Li\n0.414767 0.248951 0.808986 Li\n0.494751 0.989929 0.997238 Li\n0.576484 0.014635 0.696308 Li\n0.435453 0.980298 0.298286 Li\n0.597513 0.756082 0.193884 Li\n0.806599 0.012133 0.435501 Li\n0.932502 0.511385 0.804652 Li\n0.700944 0.511149 0.063724 Li\n0.912609 0.255641 0.307628 Li\n0.343667 0.209312 0.449294 Mn\n0.839437 0.279248 0.948753 Mn\n0.163513 0.707152 0.051407 Mn\n0.669142 0.781950 0.551708 Mn\n0.123878 0.318592 0.859185 O\n0.150326 0.688072 0.876936 O\n0.135981 0.055319 0.383691 O\n0.154310 0.410228 0.390986 O\n0.363941 0.188093 0.624302 O\n0.382192 0.819267 0.639685 O\n0.629948 0.455246 0.880731 O\n0.347976 0.905997 0.114140 O\n0.368281 0.550900 0.115268 O\n0.637596 0.083413 0.884426 O\n0.603038 0.182918 0.357384 O\n0.641676 0.818188 0.364405 O\n0.867337 0.587776 0.621870 O\n0.876283 0.959381 0.618672 O\n0.868236 0.317487 0.136323 O\n0.901314 0.681845 0.141730 O\n",
"nsites": 42,
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"elements": [
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"Li",
"Mn",
"O"
],
"chemical_system": "K-Li-Mn-O",
"density": 2.6552822181485496,
"density_atomic": 0.07582680796570715,
"volume": 553.8938157464653,
"volume_molar": 7.941967915520758,
"formula_full": "K8 Li14 Mn4 O16",
"formula_reduced": "K4Li7Mn2O8",
"formula_anonymous": "A2B4C7D8",
"energy": -228.68342919000008,
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"updated_at": "2021-11-28T01:34:33.764000Z",
"spacegroup": 1
},
{
"id": "mp-1203944",
"created_at": "2022-09-04T14:39:09.786267Z",
"structure_string": "Hg16 Cl8 O48\n1.0\n14.652319 0.000000 0.000000\n0.000000 7.388188 0.000000\n0.000000 2.175532 11.095634\nHg Cl O\n16 8 48\ndirect\n0.748545 0.525757 0.320522 Hg\n0.248545 0.974243 0.679478 Hg\n0.251455 0.474243 0.679478 Hg\n0.751455 0.025757 0.320522 Hg\n0.548821 0.300715 0.267190 Hg\n0.048821 0.199285 0.732810 Hg\n0.451179 0.699285 0.732810 Hg\n0.951179 0.800715 0.267190 Hg\n0.683352 0.592501 0.672972 Hg\n0.183352 0.907499 0.327028 Hg\n0.316648 0.407499 0.327028 Hg\n0.816648 0.092501 0.672972 Hg\n0.610533 0.663789 0.966614 Hg\n0.110533 0.836211 0.033386 Hg\n0.389467 0.336211 0.033386 Hg\n0.889467 0.163789 0.966614 Hg\n0.640923 0.149798 0.960117 Cl\n0.140923 0.350202 0.039883 Cl\n0.359077 0.850202 0.039883 Cl\n0.859077 0.649798 0.960117 Cl\n0.977289 0.258656 0.403372 Cl\n0.477289 0.241344 0.596628 Cl\n0.022711 0.741344 0.596628 Cl\n0.522711 0.758656 0.403372 Cl\n0.590298 0.282839 0.018324 O\n0.090298 0.217161 0.981676 O\n0.409702 0.717161 0.981676 O\n0.909702 0.782839 0.018324 O\n0.708413 0.254435 0.876711 O\n0.208413 0.245565 0.123289 O\n0.291587 0.745565 0.123289 O\n0.791587 0.754435 0.876711 O\n0.577844 0.055693 0.894352 O\n0.077844 0.444307 0.105648 O\n0.422156 0.944307 0.105648 O\n0.922156 0.555693 0.894352 O\n0.688650 0.018279 0.052342 O\n0.188650 0.481721 0.947658 O\n0.311350 0.981721 0.947658 O\n0.811350 0.518279 0.052342 O\n0.934628 0.397433 0.308695 O\n0.434628 0.102567 0.691305 O\n0.065372 0.602567 0.691305 O\n0.565372 0.897433 0.308695 O\n0.954400 0.303571 0.521173 O\n0.454400 0.196429 0.478827 O\n0.045600 0.696429 0.478827 O\n0.545600 0.803571 0.521173 O\n0.575149 0.244558 0.612988 O\n0.075149 0.255442 0.387012 O\n0.424851 0.755442 0.387012 O\n0.924851 0.744558 0.612988 O\n0.938120 0.077014 0.398434 O\n0.438120 0.422986 0.601566 O\n0.061880 0.922986 0.601566 O\n0.561880 0.577014 0.398434 O\n0.910300 0.194548 0.782057 O\n0.410300 0.305452 0.217943 O\n0.089700 0.805452 0.217943 O\n0.589700 0.694548 0.782057 O\n0.682871 0.270052 0.332501 O\n0.182871 0.229948 0.667499 O\n0.317129 0.729948 0.667499 O\n0.817129 0.770052 0.332501 O\n0.767167 0.462993 0.574687 O\n0.267167 0.037007 0.425313 O\n0.232833 0.537007 0.425313 O\n0.732833 0.962993 0.574687 O\n0.881781 0.111955 0.148292 O\n0.381781 0.388045 0.851708 O\n0.118219 0.888045 0.851708 O\n0.618219 0.611955 0.148292 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 5.890712041536814,
"density_atomic": 0.05994266819052583,
"volume": 1201.1477328828662,
"volume_molar": 10.046501001354862,
"formula_full": "Hg16 Cl8 O48",
"formula_reduced": "Hg2ClO6",
"formula_anonymous": "AB2C6",
"energy": -287.01859273,
"energy_per_atom": -3.9863693434722225,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:27.189000Z",
"spacegroup": 14
},
{
"id": "mp-766831",
"created_at": "2022-09-04T14:39:09.792536Z",
"structure_string": "Na8 Ti10 Mn8 O36\n1.0\n2.943375 0.000000 0.000000\n0.000000 9.426923 0.000000\n0.000000 0.000000 26.496395\nNa Ti Mn O\n8 10 8 36\ndirect\n0.000000 0.170285 0.993290 Na\n0.000000 0.210425 0.202816 Na\n0.000000 0.289575 0.702816 Na\n0.000000 0.329715 0.493290 Na\n0.000000 0.670285 0.506710 Na\n0.000000 0.710425 0.297184 Na\n0.000000 0.789575 0.797184 Na\n0.000000 0.829715 0.006710 Na\n0.000000 0.000000 0.500000 Ti\n0.000000 0.015132 0.104899 Ti\n0.500000 0.137464 0.809178 Ti\n0.500000 0.362536 0.309178 Ti\n0.000000 0.484868 0.604899 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.515132 0.395101 Ti\n0.500000 0.637464 0.690822 Ti\n0.500000 0.862536 0.190822 Ti\n0.000000 0.984868 0.895101 Ti\n0.000000 0.028946 0.307248 Mn\n0.500000 0.141398 0.590198 Mn\n0.500000 0.358602 0.090198 Mn\n0.000000 0.471054 0.807248 Mn\n0.000000 0.528946 0.192752 Mn\n0.500000 0.641398 0.909802 Mn\n0.500000 0.858602 0.409802 Mn\n0.000000 0.971054 0.692752 Mn\n0.000000 0.988753 0.423837 O\n0.000000 0.011247 0.576163 O\n0.500000 0.026132 0.940068 O\n0.500000 0.053159 0.157011 O\n0.500000 0.090810 0.669585 O\n0.000000 0.085755 0.765093 O\n0.500000 0.139078 0.500888 O\n0.500000 0.160301 0.287940 O\n0.000000 0.169645 0.858995 O\n0.000000 0.218566 0.091521 O\n0.000000 0.281434 0.591521 O\n0.000000 0.330355 0.358995 O\n0.500000 0.339699 0.787940 O\n0.500000 0.360922 0.000888 O\n0.000000 0.414245 0.265093 O\n0.500000 0.409190 0.169585 O\n0.500000 0.446841 0.657011 O\n0.500000 0.473868 0.440068 O\n0.000000 0.488753 0.076163 O\n0.000000 0.511247 0.923837 O\n0.500000 0.526132 0.559932 O\n0.500000 0.553159 0.342989 O\n0.500000 0.590810 0.830415 O\n0.000000 0.585755 0.734907 O\n0.500000 0.639078 0.999112 O\n0.500000 0.660301 0.212060 O\n0.000000 0.669645 0.641005 O\n0.000000 0.718566 0.408479 O\n0.000000 0.781434 0.908479 O\n0.000000 0.830355 0.141005 O\n0.500000 0.839699 0.712060 O\n0.500000 0.860922 0.499112 O\n0.000000 0.914245 0.234907 O\n0.500000 0.909190 0.330415 O\n0.500000 0.946841 0.842989 O\n0.500000 0.973868 0.059932 O\n",
"nsites": 62,
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"elements": [
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],
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"volume": 735.1946635308187,
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"formula_full": "Na8 Ti10 Mn8 O36",
"formula_reduced": "Na4Ti5Mn4O18",
"formula_anonymous": "A4B4C5D18",
"energy": -510.32054344,
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"updated_at": "2021-11-28T01:34:33.320000Z",
"spacegroup": 55
},
{
"id": "mp-568196",
"created_at": "2022-09-04T14:39:09.795450Z",
"structure_string": "Er6 Co2 Si6\n1.0\n2.073646 5.199820 0.000000\n-2.073646 5.199820 0.000000\n0.000000 4.799687 12.485057\nEr Co Si\n6 2 6\ndirect\n0.746687 0.746687 0.771548 Er\n0.399021 0.399021 0.919614 Er\n0.600979 0.600979 0.080386 Er\n0.474989 0.474989 0.379342 Er\n0.253313 0.253313 0.228452 Er\n0.525011 0.525011 0.620658 Er\n0.752831 0.752831 0.417117 Co\n0.247169 0.247169 0.582883 Co\n0.051809 0.051809 0.758969 Si\n0.138932 0.138932 0.455959 Si\n0.861068 0.861068 0.544041 Si\n0.948191 0.948191 0.241031 Si\n0.884477 0.884477 0.076042 Si\n0.115523 0.115523 0.923958 Si\n",
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"elements": [
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],
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"density": 7.955599807389454,
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"volume": 269.242400229486,
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"formula_full": "Er6 Co2 Si6",
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},
{
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{
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]
}