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{
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"results": [
{
"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,
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"elements": [
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"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,
"nelements": 4,
"elements": [
"K",
"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,
"energy_per_atom": -5.444843552142859,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -211.01942919,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 18.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.764000Z",
"spacegroup": 1
},
{
"id": "mp-1276134",
"created_at": "2022-09-04T14:39:09.781598Z",
"structure_string": "V4 Fe2 O8\n1.0\n0.036789 -0.004578 6.063317\n5.279907 0.006559 -2.999701\n-3.528275 4.901642 -0.025070\nV Fe O\n4 2 8\ndirect\n0.997644 0.495560 0.993144 V\n0.999545 0.500798 0.499995 V\n0.001875 0.997099 0.498818 V\n0.498748 0.000226 0.499851 V\n0.378931 0.252321 0.131576 Fe\n0.621305 0.750900 0.871309 Fe\n0.234222 0.493595 0.739959 O\n0.248752 0.512418 0.261074 O\n0.250490 0.978704 0.729895 O\n0.254319 0.993677 0.259637 O\n0.751287 0.022584 0.273509 O\n0.746214 0.006282 0.739944 O\n0.766020 0.505955 0.260209 O\n0.750648 0.489879 0.741081 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-V",
"density": 4.673806015534114,
"density_atomic": 0.08885948399348367,
"volume": 157.55211904028906,
"volume_molar": 6.77715027069212,
"formula_full": "V4 Fe2 O8",
"formula_reduced": "V2FeO4",
"formula_anonymous": "AB2C4",
"energy": -122.97295296,
"energy_per_atom": -8.783782354285714,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -106.16495296,
"band_gap": 0.7147000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.879000Z",
"spacegroup": 74
},
{
"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": [
"Hg",
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -254.04259273,
"band_gap": 0.2339,
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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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"density": 3.790155788452469,
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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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"energy_uncorrected": -472.24454344,
"band_gap": 1.6888999999999998,
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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",
"nsites": 14,
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"elements": [
"Er",
"Co",
"Si"
],
"chemical_system": "Co-Er-Si",
"density": 7.955599807389454,
"density_atomic": 0.05199775365272053,
"volume": 269.242400229486,
"volume_molar": 11.581540233873007,
"formula_full": "Er6 Co2 Si6",
"formula_reduced": "Er3CoSi3",
"formula_anonymous": "AB3C3",
"energy": -84.92332259999999,
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"updated_at": "2021-11-28T01:34:34.139000Z",
"spacegroup": 12
},
{
"id": "mp-757713",
"created_at": "2022-09-04T14:39:09.796523Z",
"structure_string": "Fe3 Co1 Cu2 P6 O24\n1.0\n8.478247 -0.043139 -0.030450\n4.245802 -7.389494 -0.000001\n4.245801 -2.474986 -6.962691\nFe Co Cu P O\n3 1 2 6 24\ndirect\n0.066192 0.644603 0.644603 Fe\n0.430474 0.856508 0.856508 Fe\n0.931465 0.356179 0.356179 Fe\n0.577515 0.140828 0.140828 Co\n0.998330 0.000557 0.000557 Cu\n0.499406 0.500198 0.500198 Cu\n0.254319 0.249199 0.536912 P\n0.254319 0.959571 0.249199 P\n0.254319 0.536912 0.959571 P\n0.745541 0.454778 0.045640 P\n0.745541 0.045640 0.754042 P\n0.745541 0.754042 0.454778 P\n0.067737 0.115078 0.311829 O\n0.067737 0.505357 0.115078 O\n0.067737 0.311829 0.505357 O\n0.233162 0.085159 0.736056 O\n0.439249 0.191966 0.375259 O\n0.273046 0.413086 0.553765 O\n0.233162 0.945624 0.085159 O\n0.273046 0.760104 0.413086 O\n0.563449 0.614594 0.009255 O\n0.273046 0.553765 0.760104 O\n0.763153 0.256439 0.058086 O\n0.563449 0.009255 0.812703 O\n0.439249 0.993527 0.191966 O\n0.233162 0.736056 0.945624 O\n0.728042 0.438425 0.243660 O\n0.439249 0.375259 0.993527 O\n0.728042 0.243660 0.589874 O\n0.763153 0.058086 0.922323 O\n0.728042 0.589874 0.438425 O\n0.563449 0.812703 0.614594 O\n0.763153 0.922323 0.256439 O\n0.931176 0.694550 0.487529 O\n0.931176 0.487529 0.886746 O\n0.931176 0.886746 0.694550 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.5305475260541375,
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"volume": 434.3016049867972,
"volume_molar": 7.265070548678919,
"formula_full": "Fe3 Co1 Cu2 P6 O24",
"formula_reduced": "Fe3CoCu2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -266.32195556,
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"updated_at": "2021-11-28T01:34:31.451000Z",
"spacegroup": 146
},
{
"id": "mp-972993",
"created_at": "2022-09-04T14:39:09.799210Z",
"structure_string": "Li1 Sm1 Au2\n1.0\n0.000000 3.496025 3.496025\n3.496025 0.000000 3.496025\n3.496025 3.496025 0.000000\nLi Sm Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.711039444153643,
"density_atomic": 0.04680652578951588,
"volume": 85.45816918751004,
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"formula_full": "Li1 Sm1 Au2",
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