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"results": [
{
"id": "mp-1197983",
"created_at": "2022-09-04T14:48:22.411074Z",
"structure_string": "Cd4 P8 H40 N8 O32\n1.0\n6.543153 0.000000 0.000000\n0.000000 10.778890 0.000000\n-3.030649 0.000000 13.017206\nCd P H N O\n4 8 40 8 32\ndirect\n0.041229 0.187265 0.649772 Cd\n0.958771 0.687265 0.850228 Cd\n0.958771 0.812735 0.350228 Cd\n0.041229 0.312735 0.149772 Cd\n0.263937 0.471947 0.604906 P\n0.736063 0.971947 0.895094 P\n0.736063 0.528053 0.395094 P\n0.263937 0.028053 0.104906 P\n0.046229 0.184451 0.918167 P\n0.953771 0.684451 0.581833 P\n0.953771 0.815549 0.081833 P\n0.046229 0.315549 0.418167 P\n0.305531 0.042867 0.937664 H\n0.694469 0.542867 0.562336 H\n0.694469 0.957133 0.062336 H\n0.305531 0.457133 0.437664 H\n0.309027 0.812212 0.110596 H\n0.690973 0.312212 0.389404 H\n0.690973 0.187788 0.889404 H\n0.309027 0.687788 0.610596 H\n0.481914 0.133543 0.656489 H\n0.518086 0.633544 0.843511 H\n0.518086 0.866456 0.343511 H\n0.481914 0.366457 0.156489 H\n0.413675 0.045225 0.739346 H\n0.586325 0.545225 0.760654 H\n0.586325 0.954775 0.260654 H\n0.413675 0.454775 0.239346 H\n0.621360 0.324093 0.628281 H\n0.378640 0.824093 0.871719 H\n0.378640 0.675907 0.371719 H\n0.621360 0.175907 0.128281 H\n0.616988 0.220445 0.541760 H\n0.383012 0.720445 0.958240 H\n0.383012 0.779555 0.458240 H\n0.616988 0.279555 0.041760 H\n0.067443 0.429178 0.899493 H\n0.932557 0.929178 0.600507 H\n0.932557 0.570822 0.100507 H\n0.067443 0.070822 0.399493 H\n0.100238 0.456103 0.786550 H\n0.899762 0.956103 0.713450 H\n0.899762 0.543897 0.213450 H\n0.100238 0.043897 0.286550 H\n0.390018 0.309535 0.872211 H\n0.609982 0.809535 0.627789 H\n0.609982 0.690465 0.127789 H\n0.390018 0.190465 0.372211 H\n0.572968 0.409433 0.891833 H\n0.427032 0.909433 0.608167 H\n0.427032 0.590567 0.108167 H\n0.572968 0.090567 0.391833 H\n0.212211 0.079445 0.982854 N\n0.787789 0.579445 0.517146 N\n0.787789 0.920555 0.017146 N\n0.212211 0.420555 0.482854 N\n0.193328 0.879067 0.106208 N\n0.806672 0.379067 0.393792 N\n0.806672 0.120933 0.893792 N\n0.193328 0.620933 0.606208 N\n0.130574 0.396883 0.662341 O\n0.869426 0.896883 0.837659 O\n0.869426 0.603117 0.337659 O\n0.130574 0.103117 0.162341 O\n0.502188 0.470883 0.642786 O\n0.497812 0.970883 0.857214 O\n0.497812 0.529117 0.357214 O\n0.502188 0.029117 0.142786 O\n0.033092 0.302535 0.979329 O\n0.966908 0.802535 0.520671 O\n0.966908 0.697465 0.020671 O\n0.033092 0.197465 0.479329 O\n0.126023 0.209401 0.821865 O\n0.873977 0.709401 0.678135 O\n0.873977 0.790599 0.178135 O\n0.126023 0.290599 0.321865 O\n0.368615 0.077038 0.667439 O\n0.631385 0.577038 0.832561 O\n0.631385 0.922962 0.332561 O\n0.368615 0.422962 0.167439 O\n0.667161 0.238073 0.616584 O\n0.332839 0.738073 0.883416 O\n0.332839 0.761927 0.383416 O\n0.667161 0.261927 0.116584 O\n0.106067 0.494365 0.854447 O\n0.893933 0.994365 0.645553 O\n0.893933 0.505635 0.145553 O\n0.106067 0.005635 0.354447 O\n0.536314 0.324023 0.908443 O\n0.463686 0.824023 0.591557 O\n0.463686 0.675977 0.091557 O\n0.536314 0.175977 0.408443 O\n",
"nsites": 92,
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"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "Cd-H-N-O-P",
"density": 2.4630833012747004,
"density_atomic": 0.10020950897626948,
"volume": 918.0765472245396,
"volume_molar": 6.009550212870614,
"formula_full": "Cd4 P8 H40 N8 O32",
"formula_reduced": "CdP2H10(NO4)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -539.1771188299999,
"energy_per_atom": -5.8606208568478255,
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"energy_uncorrected": -514.30511883,
"band_gap": 4.1723,
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"updated_at": "2021-11-28T01:39:09.749000Z",
"spacegroup": 14
},
{
"id": "mp-1234040",
"created_at": "2022-09-04T14:48:22.448485Z",
"structure_string": "Mg1 Al1 Bi12 O20\n1.0\n-5.239509 -5.196956 5.243293\n-5.353243 5.239321 -5.311937\n5.280209 -5.249966 -5.251027\nMg Al Bi O\n1 1 12 20\ndirect\n0.185367 0.095064 0.307455 Mg\n0.990281 0.010720 0.972009 Al\n0.816687 0.666778 0.500182 Bi\n0.188316 0.742178 0.911847 Bi\n0.816647 0.317746 0.117730 Bi\n0.639787 0.472403 0.783048 Bi\n0.164741 0.384440 0.555809 Bi\n0.727911 0.859474 0.201840 Bi\n0.307618 0.115777 0.824862 Bi\n0.281922 0.476441 0.150020 Bi\n0.532035 0.805199 0.692141 Bi\n0.164282 0.788016 0.350998 Bi\n0.539862 0.172932 0.320098 Bi\n0.861926 0.182065 0.696056 Bi\n0.163072 0.219988 0.171207 O\n0.781128 0.978293 0.962824 O\n0.065782 0.875306 0.047999 O\n0.999181 0.995230 0.776760 O\n0.657597 0.757009 0.369477 O\n0.320954 0.739321 0.147603 O\n0.599260 0.240015 0.864301 O\n0.754230 0.363973 0.634445 O\n0.360198 0.281596 0.571508 O\n0.757400 0.115974 0.364971 O\n0.221828 0.856909 0.625950 O\n0.253718 0.595710 0.381170 O\n0.393915 0.641920 0.779083 O\n0.887661 0.602034 0.232541 O\n0.636393 0.381036 0.269196 O\n0.131913 0.350014 0.765820 O\n0.637833 0.624259 0.623434 O\n0.400055 0.009534 0.006760 O\n0.985693 0.376953 0.988084 O\n0.010521 0.998552 0.375628 O\n",
"nsites": 34,
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"elements": [
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"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-Mg-O",
"density": 8.180320252724153,
"density_atomic": 0.05817716135139536,
"volume": 584.421776694069,
"volume_molar": 10.351382948414622,
"formula_full": "Mg1 Al1 Bi12 O20",
"formula_reduced": "MgAl(Bi3O5)4",
"formula_anonymous": "ABC12D20",
"energy": -209.57502966000004,
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"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.525000Z",
"spacegroup": 1
},
{
"id": "mp-1182326",
"created_at": "2022-09-04T14:48:22.538870Z",
"structure_string": "Ca2 B5 Cl1 O10\n1.0\n6.267075 0.000000 0.000000\n-3.004906 -5.818411 0.000000\n-3.102909 0.361983 -5.756798\nCa B Cl O\n2 5 1 10\ndirect\n0.990142 0.951854 0.000455 Ca\n0.671219 0.549287 0.479806 Ca\n0.345981 0.871973 0.482656 B\n0.690864 0.089302 0.332290 B\n0.100543 0.034362 0.552779 B\n0.495384 0.016130 0.886639 B\n0.126379 0.423117 0.435152 B\n0.150216 0.494687 0.937649 Cl\n0.905341 0.570979 0.878711 O\n0.320408 0.642509 0.452141 O\n0.550332 0.959077 0.729709 O\n0.084244 0.853058 0.433429 O\n0.430331 0.028114 0.315434 O\n0.680563 0.033759 0.114184 O\n0.861960 0.351261 0.385855 O\n0.831700 0.971810 0.517984 O\n0.268141 0.048186 0.812631 O\n0.225854 0.262334 0.468995 O\n",
"nsites": 18,
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"elements": [
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"B",
"Cl",
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],
"chemical_system": "B-Ca-Cl-O",
"density": 2.607728890435718,
"density_atomic": 0.08574765000573056,
"volume": 209.91828929185874,
"volume_molar": 7.023097145633189,
"formula_full": "Ca2 B5 Cl1 O10",
"formula_reduced": "Ca2B5ClO10",
"formula_anonymous": "AB2C5D10",
"energy": -139.36971991,
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"updated_at": "2021-11-28T01:38:47.773000Z",
"spacegroup": 1
},
{
"id": "mp-643841",
"created_at": "2022-09-04T14:48:22.546980Z",
"structure_string": "K1 V2 P2 H4 O13\n1.0\n6.256664 0.000000 0.000000\n-0.117654 -6.296059 0.000000\n-1.898148 0.027215 -6.651229\nK V P H O\n1 2 2 4 13\ndirect\n0.000000 0.000000 0.000000 K\n0.286204 0.754972 0.598072 V\n0.713796 0.245028 0.401928 V\n0.249733 0.250097 0.501252 P\n0.750267 0.749903 0.498748 P\n0.506733 0.724545 0.035872 H\n0.493267 0.275455 0.964128 H\n0.253546 0.636220 0.983220 H\n0.746454 0.363780 0.016780 H\n0.287804 0.060727 0.649196 O\n0.712196 0.939273 0.350804 O\n0.604675 0.768991 0.647055 O\n0.395325 0.231009 0.352945 O\n0.306863 0.449664 0.635824 O\n0.693137 0.550336 0.364176 O\n0.991081 0.747138 0.636082 O\n0.008919 0.252862 0.363918 O\n0.359153 0.740041 0.943119 O\n0.640847 0.259959 0.056881 O\n0.215979 0.759995 0.356117 O\n0.784021 0.240005 0.643883 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 22,
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"elements": [
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"V",
"P",
"H",
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],
"chemical_system": "H-K-O-P-V",
"density": 2.629869858199743,
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"formula_full": "K1 V2 P2 H4 O13",
"formula_reduced": "KV2P2H4O13",
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"energy": -152.56467505999998,
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"updated_at": "2021-11-28T01:39:35.493000Z",
"spacegroup": 2
},
{
"id": "mp-1343548",
"created_at": "2022-09-04T14:48:22.568229Z",
"structure_string": "Mg2 Ni8 O18\n1.0\n5.351488 0.000000 0.000000\n-0.016177 8.138893 0.000000\n-0.038129 -0.316860 8.294646\nMg Ni O\n2 8 18\ndirect\n0.764503 0.753648 0.738666 Mg\n0.235886 0.256725 0.237347 Mg\n0.411086 0.665841 0.465467 Ni\n0.599618 0.530072 0.163945 Ni\n0.404224 0.031357 0.662784 Ni\n0.583902 0.163025 0.968503 Ni\n0.465175 0.835958 0.033066 Ni\n0.449212 0.469381 0.842235 Ni\n0.545798 0.336687 0.531086 Ni\n0.545305 0.969963 0.340104 Ni\n0.494673 0.753387 0.241557 O\n0.519760 0.254090 0.745833 O\n0.870733 0.109996 0.338247 O\n0.874994 0.253294 0.419892 O\n0.898210 0.233409 0.096241 O\n0.905028 0.384232 0.171797 O\n0.094494 0.889140 0.663862 O\n0.095280 0.740888 0.583293 O\n0.130591 0.753764 0.928389 O\n0.123253 0.608410 0.851312 O\n0.625150 0.648522 0.953679 O\n0.580572 0.946190 0.855895 O\n0.570033 0.547817 0.644216 O\n0.588121 0.863437 0.538504 O\n0.377022 0.147375 0.451170 O\n0.412664 0.042164 0.140315 O\n0.421096 0.449455 0.353012 O\n0.413614 0.361773 0.039581 O\n",
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"formula_full": "Mg2 Ni8 O18",
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:48:22.584634Z",
"structure_string": "Np4 In2 Ni4\n1.0\n7.350172 0.000000 0.000000\n0.000000 7.350172 0.000000\n0.000000 0.000000 3.612011\nNp In Ni\n4 2 4\ndirect\n0.671092 0.171092 0.500000 Np\n0.171092 0.328908 0.500000 Np\n0.328908 0.828908 0.500000 Np\n0.828908 0.671092 0.500000 Np\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.626537 0.873463 0.000000 Ni\n0.873463 0.373463 0.000000 Ni\n0.126537 0.626537 0.000000 Ni\n0.373463 0.126537 0.000000 Ni\n",
"nsites": 10,
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],
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"volume": 195.1389969629701,
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"formula_full": "Np4 In2 Ni4",
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"energy": -80.02709976,
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"spacegroup": 127
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{
"id": "mp-1026893",
"created_at": "2022-09-04T14:48:24.543562Z",
"structure_string": "Rb1 Mg14 Co1\n1.0\n6.544028 0.074052 0.000000\n-3.207883 5.556216 0.000000\n0.000000 0.000000 10.396056\nRb Mg Co\n1 14 1\ndirect\n0.117390 0.808694 0.125000 Rb\n0.165270 0.332634 0.625000 Mg\n0.174817 0.837408 0.625000 Mg\n0.616720 0.316802 0.125000 Mg\n0.665755 0.327171 0.625000 Mg\n0.616720 0.799917 0.125000 Mg\n0.665755 0.838583 0.625000 Mg\n0.342085 0.182258 0.379618 Mg\n0.342085 0.182258 0.870382 Mg\n0.342085 0.659828 0.379618 Mg\n0.342085 0.659828 0.870382 Mg\n0.859895 0.179948 0.345777 Mg\n0.859895 0.179948 0.904223 Mg\n0.826860 0.663430 0.397734 Mg\n0.826860 0.663430 0.852266 Mg\n0.235723 0.367861 0.125000 Co\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.115315298683282,
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"volume": 380.47052472336657,
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"formula_full": "Rb1 Mg14 Co1",
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{
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