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{
"id": "mp-556308",
"created_at": "2022-09-04T14:39:07.095619Z",
"structure_string": "Cr2 Hg2 Pb4 O12\n1.0\n6.593715 0.000000 0.000000\n-2.512728 6.902537 0.000000\n-0.491947 -0.299242 7.971862\nCr Hg Pb O\n2 2 4 12\ndirect\n0.301024 0.234219 0.850693 Cr\n0.698976 0.765781 0.149307 Cr\n0.316309 0.301168 0.364205 Hg\n0.683691 0.698832 0.635795 Hg\n0.826714 0.264858 0.606903 Pb\n0.225202 0.744112 0.857196 Pb\n0.774798 0.255888 0.142804 Pb\n0.173286 0.735142 0.393097 Pb\n0.053206 0.388334 0.370084 O\n0.946794 0.611666 0.629916 O\n0.411186 0.767375 0.624933 O\n0.660404 0.857793 0.965955 O\n0.456764 0.655278 0.222662 O\n0.156601 0.051827 0.718708 O\n0.163269 0.388795 0.868006 O\n0.339596 0.142207 0.034045 O\n0.588814 0.232625 0.375067 O\n0.843399 0.948173 0.281292 O\n0.836731 0.611205 0.131994 O\n0.543236 0.344722 0.777338 O\n",
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"formula_full": "Cr2 Hg2 Pb4 O12",
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"spacegroup": 2
},
{
"id": "mp-1204845",
"created_at": "2022-09-04T14:39:48.417888Z",
"structure_string": "H14 C4 S2 N8 Cl2 O8\n1.0\n6.111594 0.203410 0.149092\n-2.193047 7.796022 -2.754052\n0.475397 0.530314 10.454493\nH C S N Cl O\n14 4 2 8 2 8\ndirect\n0.964690 0.536751 0.309927 H\n0.035310 0.463249 0.690073 H\n0.166631 0.364005 0.211903 H\n0.833369 0.635995 0.788097 H\n0.378361 0.409341 0.097339 H\n0.621639 0.590659 0.902661 H\n0.687324 0.852382 0.419040 H\n0.312676 0.147618 0.580960 H\n0.714332 0.653360 0.420433 H\n0.285668 0.346640 0.579567 H\n0.930474 0.990561 0.272096 H\n0.069526 0.009439 0.727904 H\n0.135825 0.883527 0.180393 H\n0.864175 0.116473 0.819607 H\n0.204762 0.591890 0.170511 C\n0.795238 0.408110 0.829489 C\n0.935834 0.762550 0.298639 C\n0.064166 0.237450 0.701361 C\n0.339526 0.717320 0.078634 S\n0.660474 0.282680 0.921366 S\n0.032287 0.625884 0.261597 N\n0.967713 0.374116 0.738403 N\n0.256466 0.446012 0.163029 N\n0.743534 0.553988 0.836971 N\n0.770680 0.757966 0.388799 N\n0.229320 0.242034 0.611201 N\n0.004835 0.890592 0.248621 N\n0.995165 0.109408 0.751379 N\n0.672858 0.234966 0.342450 Cl\n0.327142 0.765034 0.657550 Cl\n0.730281 0.411664 0.422832 O\n0.269719 0.588336 0.577168 O\n0.865710 0.200797 0.254972 O\n0.134290 0.799203 0.745028 O\n0.474440 0.205376 0.264049 O\n0.525560 0.794624 0.735951 O\n0.634978 0.126990 0.431233 O\n0.365022 0.873010 0.568767 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
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"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S",
"density": 1.4216427110571406,
"density_atomic": 0.07440571731018618,
"volume": 510.7134421080002,
"volume_molar": 8.093653253680232,
"formula_full": "H14 C4 S2 N8 Cl2 O8",
"formula_reduced": "H7C2SN4ClO4",
"formula_anonymous": "ABC2D4E4F7",
"energy": -220.47957879,
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"updated_at": "2021-11-28T01:34:44.411000Z",
"spacegroup": 2
},
{
"id": "mp-1034768",
"created_at": "2022-09-04T14:39:48.519250Z",
"structure_string": "Ce1 Hf1 Mg14 O16\n1.0\n8.867681 0.000000 -0.000000\n0.000000 8.867681 -0.000000\n0.000000 -0.000000 4.403038\nCe Hf Mg O\n1 1 14 16\ndirect\n0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 -0.000000 Hf\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.266099 0.500000 Mg\n0.000000 0.733901 0.500000 Mg\n0.500000 0.244833 0.500000 Mg\n0.500000 0.755167 0.500000 Mg\n0.266099 -0.000000 0.500000 Mg\n0.244833 0.500000 0.500000 Mg\n0.733901 -0.000000 0.500000 Mg\n0.755167 0.500000 0.500000 Mg\n0.257170 0.257170 -0.000000 Mg\n0.257170 0.742830 -0.000000 Mg\n0.742830 0.257170 0.000000 Mg\n0.742830 0.742830 -0.000000 Mg\n0.266101 -0.000000 -0.000000 O\n0.239928 0.500000 -0.000000 O\n0.733899 -0.000000 0.000000 O\n0.760072 0.500000 0.000000 O\n0.248931 0.248931 0.500000 O\n0.248931 0.751069 0.500000 O\n0.751069 0.248931 0.500000 O\n0.751069 0.751069 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.266101 -0.000000 O\n0.000000 0.733899 0.000000 O\n0.500000 0.239928 -0.000000 O\n0.500000 0.760072 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ce",
"Hf",
"Mg",
"O"
],
"chemical_system": "Ce-Hf-Mg-O",
"density": 4.387672643188142,
"density_atomic": 0.09242243816220261,
"volume": 346.23626725622165,
"volume_molar": 6.5158860551060815,
"formula_full": "Ce1 Hf1 Mg14 O16",
"formula_reduced": "CeHfMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -207.48974986,
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"band_gap": 0.1947999999999989,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.812000Z",
"spacegroup": 123
},
{
"id": "mp-1096703",
"created_at": "2022-09-04T14:39:48.547387Z",
"structure_string": "Na1 Tl2 Ag1\n1.0\n-5.865774 6.538016 9.234924\n5.865774 -6.538016 9.234924\n5.865774 6.538016 -9.234924\nNa Tl Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.265492 0.265492 Tl\n0.000000 0.734508 0.734508 Tl\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Tl",
"Ag"
],
"chemical_system": "Ag-Na-Tl",
"density": 0.6325228078714156,
"density_atomic": 0.0028235492607839164,
"volume": 1416.6567077669683,
"volume_molar": 213.28265256927173,
"formula_full": "Na1 Tl2 Ag1",
"formula_reduced": "NaTl2Ag",
"formula_anonymous": "ABC2",
"energy": -5.20107008,
"energy_per_atom": -1.30026752,
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"energy_uncorrected": -5.20107008,
"band_gap": 0.0926,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.827000Z",
"spacegroup": 71
},
{
"id": "mp-1036840",
"created_at": "2022-09-04T14:39:08.273195Z",
"structure_string": "Mg30 Cd1 Ni1 O32\n1.0\n8.555805 0.000000 0.000000\n0.000000 8.555805 0.000000\n0.000000 0.000000 8.559226\nMg Cd Ni O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251842 0.246977 Mg\n0.000000 0.251842 0.753023 Mg\n0.000000 0.748158 0.246977 Mg\n0.000000 0.748158 0.753023 Mg\n0.500000 0.249996 0.249584 Mg\n0.500000 0.249996 0.750416 Mg\n0.500000 0.750004 0.249584 Mg\n0.500000 0.750004 0.750416 Mg\n0.251842 0.000000 0.246977 Mg\n0.251842 0.000000 0.753023 Mg\n0.249996 0.500000 0.249584 Mg\n0.249996 0.500000 0.750416 Mg\n0.748158 0.000000 0.246977 Mg\n0.748158 0.000000 0.753023 Mg\n0.750004 0.500000 0.249584 Mg\n0.750004 0.500000 0.750416 Mg\n0.249445 0.249445 0.000000 Mg\n0.252299 0.252299 0.500000 Mg\n0.249445 0.750555 0.000000 Mg\n0.252299 0.747701 0.500000 Mg\n0.750555 0.249445 0.000000 Mg\n0.747701 0.252299 0.500000 Mg\n0.750555 0.750555 0.000000 Mg\n0.747701 0.747701 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ni\n0.253133 0.000000 0.000000 O\n0.263744 0.000000 0.500000 O\n0.250295 0.500000 0.000000 O\n0.251977 0.500000 0.500000 O\n0.746867 0.000000 0.000000 O\n0.736256 0.000000 0.500000 O\n0.749705 0.500000 0.000000 O\n0.748023 0.500000 0.500000 O\n0.249373 0.249373 0.250103 O\n0.249373 0.249373 0.749897 O\n0.249373 0.750627 0.250103 O\n0.249373 0.750627 0.749897 O\n0.750627 0.249373 0.250103 O\n0.750627 0.249373 0.749897 O\n0.750627 0.750627 0.250103 O\n0.750627 0.750627 0.749897 O\n0.000000 0.000000 0.236224 O\n0.000000 0.000000 0.763776 O\n0.000000 0.500000 0.247797 O\n0.000000 0.500000 0.752203 O\n0.500000 0.000000 0.247797 O\n0.500000 0.000000 0.752203 O\n0.500000 0.500000 0.249463 O\n0.500000 0.500000 0.750537 O\n0.000000 0.253133 0.000000 O\n0.000000 0.263744 0.500000 O\n0.000000 0.746867 0.000000 O\n0.000000 0.736256 0.500000 O\n0.500000 0.250295 0.000000 O\n0.500000 0.251977 0.500000 O\n0.500000 0.749705 0.000000 O\n0.500000 0.748023 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Cd",
"Ni",
"O"
],
"chemical_system": "Cd-Mg-Ni-O",
"density": 3.7428280905299665,
"density_atomic": 0.1021465551208706,
"volume": 626.5507429425146,
"volume_molar": 5.89558869887875,
"formula_full": "Mg30 Cd1 Ni1 O32",
"formula_reduced": "Mg30CdNiO32",
"formula_anonymous": "ABC30D32",
"energy": -400.63527889,
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"updated_at": "2021-11-28T01:34:32.687000Z",
"spacegroup": 123
},
{
"id": "mp-1182535",
"created_at": "2022-09-04T14:39:49.224853Z",
"structure_string": "K20 Cr40 F124\n1.0\n7.743891 0.001010 0.948261\n3.872849 11.012880 0.478695\n0.015582 -0.029357 31.894036\nK Cr F\n20 40 124\ndirect\n0.243758 0.015732 0.496631 K\n0.258283 0.488446 0.995452 K\n0.838623 0.528513 0.794707 K\n0.564122 0.482036 0.393297 K\n0.149093 0.002163 0.699336 K\n0.367959 0.960747 0.299734 K\n0.654861 0.492200 0.193077 K\n0.034507 0.041137 0.886263 K\n0.158313 0.472963 0.204719 K\n0.847039 0.000714 0.300939 K\n0.076230 0.469379 0.378203 K\n0.342679 0.508056 0.806908 K\n0.920782 0.532798 0.621774 K\n0.629149 0.039143 0.699867 K\n0.556452 0.000262 0.888154 K\n0.755420 0.983515 0.503003 K\n0.743593 0.510695 0.005305 K\n0.433815 0.519455 0.606900 K\n0.444938 0.999476 0.111558 K\n0.961523 0.963850 0.113622 K\n0.745518 0.213610 0.794480 Cr\n0.617556 0.368806 0.905674 Cr\n0.957329 0.289420 0.293322 Cr\n0.770131 0.652504 0.301827 Cr\n0.576048 0.146412 0.199112 Cr\n0.454474 0.691652 0.902039 Cr\n0.046219 0.307527 0.098154 Cr\n0.329809 0.830774 0.012385 Cr\n0.382762 0.634820 0.093903 Cr\n0.885708 0.633953 0.094092 Cr\n0.275482 0.650596 0.301687 Cr\n0.339994 0.331167 0.487431 Cr\n0.544764 0.308038 0.097943 Cr\n0.516614 0.872020 0.595148 Cr\n0.074377 0.146683 0.199266 Cr\n0.351443 0.194802 0.597837 Cr\n0.952338 0.693056 0.901786 Cr\n0.158911 0.670036 0.512450 Cr\n0.171730 0.170714 0.987926 Cr\n0.841203 0.330174 0.487377 Cr\n0.227944 0.349799 0.698561 Cr\n0.040720 0.712498 0.706491 Cr\n0.922730 0.851967 0.800937 Cr\n0.421467 0.852401 0.801065 Cr\n0.458914 0.287347 0.293224 Cr\n0.115531 0.367022 0.905714 Cr\n0.647975 0.805222 0.402134 Cr\n0.245418 0.214414 0.794490 Cr\n0.723118 0.349944 0.698423 Cr\n0.751949 0.786518 0.205429 Cr\n0.145140 0.806218 0.401942 Cr\n0.483304 0.129916 0.404978 Cr\n0.854022 0.194241 0.597722 Cr\n0.982327 0.129968 0.404713 Cr\n0.252427 0.787178 0.205368 Cr\n0.659362 0.669478 0.512647 Cr\n0.829384 0.830809 0.012235 Cr\n0.670951 0.170617 0.987965 Cr\n0.017819 0.872744 0.595224 Cr\n0.539382 0.713188 0.706579 Cr\n0.766285 0.858297 0.072107 F\n0.347394 0.307897 0.549067 F\n0.302441 0.001208 0.000935 F\n0.075897 0.648354 0.762340 F\n0.194819 0.500999 0.499243 F\n0.390858 0.820691 0.398573 F\n0.100872 0.908987 0.353641 F\n0.697953 0.000592 0.000047 F\n0.892908 0.707783 0.506910 F\n0.155467 0.860820 0.259532 F\n0.425220 0.632442 0.517540 F\n0.630133 0.163365 0.134225 F\n0.372800 0.689588 0.154936 F\n0.082793 0.131886 0.263902 F\n0.659317 0.642900 0.572604 F\n0.893490 0.162269 0.474112 F\n0.638085 0.905569 0.353298 F\n0.896115 0.090917 0.645957 F\n0.182134 0.371567 0.763315 F\n0.835473 0.442369 0.322181 F\n0.765779 0.886079 0.584385 F\n0.537152 0.553065 0.937992 F\n0.366637 0.835961 0.865829 F\n0.885264 0.339868 0.896059 F\n0.531493 0.837696 0.525805 F\n0.567463 0.802819 0.654591 F\n0.432520 0.197920 0.345431 F\n0.908296 0.778713 0.405935 F\n0.806841 0.674811 0.710890 F\n0.482359 0.352323 0.237370 F\n0.477138 0.870308 0.736456 F\n0.108080 0.837672 0.525853 F\n0.507211 0.199096 0.785646 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"id": "mp-6892",
"created_at": "2022-09-04T14:39:59.054412Z",
"structure_string": "Na12 Mg4 C8 S2 O32\n1.0\n0.000000 7.028362 7.028362\n7.028362 0.000000 7.028362\n7.028362 7.028362 0.000000\nNa Mg C S O\n12 4 8 2 32\ndirect\n0.718054 0.281946 0.718054 Na\n0.718054 0.718054 0.281946 Na\n0.281946 0.718054 0.718054 Na\n0.718054 0.281946 0.281946 Na\n0.281946 0.281946 0.718054 Na\n0.281946 0.718054 0.281946 Na\n0.531946 0.968054 0.531946 Na\n0.531946 0.531946 0.968054 Na\n0.968054 0.531946 0.531946 Na\n0.531946 0.968054 0.968054 Na\n0.968054 0.968054 0.531946 Na\n0.968054 0.531946 0.968054 Na\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.342729 0.342729 0.971812 C\n0.907271 0.907271 0.907271 C\n0.907271 0.278188 0.907271 C\n0.278188 0.907271 0.907271 C\n0.907271 0.907271 0.278188 C\n0.342729 0.342729 0.342729 C\n0.342729 0.971812 0.342729 C\n0.971812 0.342729 0.342729 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.315366 0.561545 0.561545 O\n0.688455 0.688455 0.934634 O\n0.934634 0.688455 0.688455 O\n0.561545 0.561545 0.561545 O\n0.561545 0.315366 0.561545 O\n0.561545 0.561545 0.315366 O\n0.688455 0.934634 0.688455 O\n0.688455 0.688455 0.688455 O\n0.970153 0.229756 0.313935 O\n0.229756 0.970153 0.486156 O\n0.313935 0.486156 0.970153 O\n0.229756 0.313935 0.970153 O\n0.970153 0.313935 0.486156 O\n0.970153 0.486156 0.229756 O\n0.313935 0.970153 0.229756 O\n0.486156 0.229756 0.970153 O\n0.486156 0.970153 0.313935 O\n0.313935 0.229756 0.486156 O\n0.763844 0.936065 0.020244 O\n0.020244 0.763844 0.936065 O\n0.936065 0.020244 0.763844 O\n0.763844 0.279847 0.936065 O\n0.763844 0.020244 0.279847 O\n0.936065 0.279847 0.020244 O\n0.279847 0.763844 0.020244 O\n0.279847 0.936065 0.763844 O\n0.020244 0.936065 0.279847 O\n0.936065 0.763844 0.279847 O\n0.020244 0.279847 0.763844 O\n0.279847 0.020244 0.936065 O\n0.486156 0.313935 0.229756 O\n0.229756 0.486156 0.313935 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Mg",
"C",
"S",
"O"
],
"chemical_system": "C-Mg-Na-O-S",
"density": 2.4997411540447616,
"density_atomic": 0.08352868261262059,
"volume": 694.3722585568064,
"volume_molar": 7.209668070462419,
"formula_full": "Na12 Mg4 C8 S2 O32",
"formula_reduced": "Na6Mg2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -393.54478557,
"energy_per_atom": -6.785254923620689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.56078557,
"band_gap": 4.5304,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0080699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.148000Z",
"spacegroup": 203
}
]
}