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{
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"results": [
{
"id": "mp-1233776",
"created_at": "2022-09-04T14:47:01.885296Z",
"structure_string": "Ca1 Cd4 Tc4 O12\n1.0\n5.441149 -0.095197 -0.445364\n-0.109535 5.394744 0.459973\n-0.631027 0.598464 9.290589\nCa Cd Tc O\n1 4 4 12\ndirect\n0.088021 0.920525 0.154476 Ca\n0.441247 0.540431 0.323136 Cd\n0.794961 0.224225 0.312958 Cd\n0.489545 0.469732 0.754913 Cd\n0.025992 0.018590 0.746608 Cd\n0.046277 0.446576 0.966556 Tc\n0.457159 0.030295 0.536274 Tc\n0.952521 0.565112 0.535852 Tc\n0.564171 0.917754 0.970578 Tc\n0.791918 0.659239 0.983910 O\n0.716710 0.284773 0.620565 O\n0.198104 0.281304 0.551388 O\n0.297639 0.690968 0.019666 O\n0.314538 0.204829 0.928676 O\n0.190371 0.805454 0.415621 O\n0.710799 0.811934 0.519954 O\n0.828818 0.160632 0.940684 O\n0.627592 0.918185 0.188245 O\n0.110431 0.327967 0.190010 O\n0.460076 0.882273 0.748235 O\n0.047870 0.601112 0.750030 O\n",
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"formula_full": "Ca1 Cd4 Tc4 O12",
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"updated_at": "2021-11-28T01:37:51.222000Z",
"spacegroup": 1
},
{
"id": "mp-1112028",
"created_at": "2022-09-04T14:47:01.886552Z",
"structure_string": "K2 Hg1 Sb1 Br6\n1.0\n0.000000 5.764178 5.764178\n5.764178 0.000000 5.764178\n5.764178 5.764178 0.000000\nK Hg Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.756572 0.243428 0.243428 Br\n0.243428 0.243428 0.756572 Br\n0.243428 0.756572 0.756572 Br\n0.243428 0.756572 0.243428 Br\n0.756572 0.243428 0.756572 Br\n0.756572 0.756572 0.243428 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Br-Hg-K-Sb",
"density": 3.81482933642046,
"density_atomic": 0.026107053175686252,
"volume": 383.0382514910988,
"volume_molar": 23.067102669436768,
"formula_full": "K2 Hg1 Sb1 Br6",
"formula_reduced": "K2HgSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.37653453,
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"updated_at": "2021-11-28T01:37:52.525000Z",
"spacegroup": 225
},
{
"id": "mp-1197752",
"created_at": "2022-09-04T14:47:01.942018Z",
"structure_string": "Cs6 Re12 Se16 Cl12 O4\n1.0\n13.379001 0.000000 0.000000\n0.000000 10.050131 0.000000\n0.000000 5.243483 10.833503\nCs Re Se Cl O\n6 12 16 12 4\ndirect\n0.727072 0.964605 0.089498 Cs\n0.772928 0.964605 0.589498 Cs\n0.272928 0.035395 0.910502 Cs\n0.227072 0.035395 0.410502 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.624274 0.603907 0.960397 Re\n0.875726 0.603907 0.460397 Re\n0.375726 0.396093 0.039603 Re\n0.124274 0.396093 0.539603 Re\n0.558785 0.348887 0.136641 Re\n0.941215 0.348887 0.636641 Re\n0.441215 0.651113 0.863359 Re\n0.058785 0.651113 0.363359 Re\n0.535080 0.402710 0.905909 Re\n0.964920 0.402710 0.405909 Re\n0.464920 0.597290 0.094091 Re\n0.035080 0.597290 0.594091 Re\n0.710736 0.365547 0.999758 Se\n0.789264 0.365547 0.499758 Se\n0.289264 0.634453 0.000242 Se\n0.210736 0.634453 0.500242 Se\n0.530812 0.837861 0.919273 Se\n0.969188 0.837861 0.419273 Se\n0.469188 0.162139 0.080727 Se\n0.030812 0.162139 0.580727 Se\n0.641422 0.543914 0.187133 Se\n0.858578 0.543914 0.687133 Se\n0.358578 0.456086 0.812867 Se\n0.141422 0.456086 0.312867 Se\n0.593645 0.650089 0.738003 Se\n0.906355 0.650089 0.238003 Se\n0.406355 0.349911 0.261997 Se\n0.093645 0.349911 0.761997 Se\n0.783136 0.739189 0.912479 Cl\n0.716864 0.739189 0.412479 Cl\n0.216864 0.260811 0.087521 Cl\n0.283136 0.260811 0.587521 Cl\n0.632289 0.144363 0.312360 Cl\n0.867711 0.144363 0.812360 Cl\n0.367711 0.855637 0.687640 Cl\n0.132289 0.855637 0.187640 Cl\n0.581785 0.262207 0.792454 Cl\n0.918215 0.262207 0.292454 Cl\n0.418215 0.737793 0.207546 Cl\n0.081785 0.737793 0.707546 Cl\n0.936008 0.125475 0.066365 O\n0.563992 0.125475 0.566365 O\n0.063992 0.874525 0.933635 O\n0.436008 0.874525 0.433635 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"Re",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O-Re-Se",
"density": 5.454317681036053,
"density_atomic": 0.03432461601494126,
"volume": 1456.680534408174,
"volume_molar": 17.544670441116093,
"formula_full": "Cs6 Re12 Se16 Cl12 O4",
"formula_reduced": "Cs3Re6Se8(Cl3O)2",
"formula_anonymous": "A2B3C6D6E8",
"energy": -301.71560131,
"energy_per_atom": -6.0343120262,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:48.609000Z",
"spacegroup": 14
},
{
"id": "mp-1247273",
"created_at": "2022-09-04T14:47:02.068315Z",
"structure_string": "Sm3 Mg2 Mn1 S8\n1.0\n6.875176 0.010985 3.960671\n2.289714 6.333826 3.981759\n-0.011064 0.018410 7.940564\nSm Mg Mn S\n3 2 1 8\ndirect\n0.500002 0.500015 0.499985 Sm\n0.500001 0.499988 0.999998 Sm\n0.000007 0.499992 0.500009 Sm\n0.874966 0.875572 0.875023 Mg\n0.125015 0.124430 0.124986 Mg\n0.500001 0.000024 0.500001 Mn\n0.729533 0.772815 0.729445 S\n0.268257 0.229893 0.734299 S\n0.252840 0.740543 0.252659 S\n0.733059 0.228217 0.269754 S\n0.747147 0.259457 0.747326 S\n0.266951 0.771779 0.730239 S\n0.270461 0.227165 0.270580 S\n0.731763 0.770105 0.265697 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"S"
],
"chemical_system": "Mg-Mn-S-Sm",
"density": 3.898290476313037,
"density_atomic": 0.04051846734312517,
"volume": 345.5214601639023,
"volume_molar": 14.862706205055373,
"formula_full": "Sm3 Mg2 Mn1 S8",
"formula_reduced": "Sm3Mg2MnS8",
"formula_anonymous": "AB2C3D8",
"energy": -84.69892761,
"energy_per_atom": -6.0499234007142855,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:46.257000Z",
"spacegroup": 166
},
{
"id": "mp-1105036",
"created_at": "2022-09-04T14:47:01.686474Z",
"structure_string": "Ni2 B6 Mo6\n1.0\n3.187638 0.000000 0.000000\n-1.593819 4.233226 0.000000\n0.000000 0.000000 10.809654\nNi B Mo\n2 6 6\ndirect\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.910549 0.821098 0.394606 B\n0.089451 0.178902 0.605394 B\n0.910549 0.821098 0.105394 B\n0.089451 0.178902 0.894606 B\n0.791178 0.582356 0.250000 B\n0.208822 0.417644 0.750000 B\n0.212704 0.425407 0.390923 Mo\n0.787296 0.574593 0.609077 Mo\n0.212704 0.425407 0.109077 Mo\n0.787296 0.574593 0.890923 Mo\n0.497886 0.995771 0.250000 Mo\n0.502114 0.004229 0.750000 Mo\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ni",
"B",
"Mo"
],
"chemical_system": "B-Mo-Ni",
"density": 8.627890712681706,
"density_atomic": 0.09597890531783693,
"volume": 145.86538524937947,
"volume_molar": 6.274442014167077,
"formula_full": "Ni2 B6 Mo6",
"formula_reduced": "Ni(BMo)3",
"formula_anonymous": "AB3C3",
"energy": -123.52808729,
"energy_per_atom": -8.82343480642857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:55.519000Z",
"spacegroup": 63
},
{
"id": "mp-1641248",
"created_at": "2022-09-04T14:47:01.718755Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n-1.847150 6.275747 0.146966\n-10.816779 -0.069397 0.366104\n2.392821 2.861155 8.139662\nLi Fe P O\n8 4 8 28\ndirect\n0.834892 0.376972 0.960411 Li\n0.833862 0.877374 0.958881 Li\n0.166270 0.622399 0.041117 Li\n0.164525 0.122981 0.039968 Li\n0.457181 0.721556 0.760601 Li\n0.459301 0.221309 0.759022 Li\n0.540392 0.278902 0.240787 Li\n0.542922 0.778223 0.239432 Li\n0.239718 0.630028 0.365271 Fe\n0.759933 0.870186 0.634958 Fe\n0.238517 0.130492 0.365793 Fe\n0.761608 0.369490 0.634081 Fe\n0.752319 0.581595 0.397637 P\n0.751452 0.081478 0.398643 P\n0.248550 0.418665 0.601184 P\n0.247832 0.918516 0.602428 P\n0.829184 0.628097 0.874082 P\n0.829080 0.128860 0.874133 P\n0.171049 0.371128 0.125732 P\n0.170684 0.871685 0.126082 P\n0.551659 0.642640 0.346090 O\n0.552666 0.141088 0.344649 O\n0.447323 0.359127 0.655238 O\n0.448410 0.857272 0.654004 O\n0.891308 0.675893 0.413807 O\n0.889784 0.176122 0.414653 O\n0.110415 0.323937 0.584915 O\n0.108571 0.824413 0.586133 O\n0.724981 0.746240 0.817653 O\n0.729889 0.245236 0.813716 O\n0.270248 0.254480 0.185800 O\n0.274467 0.753793 0.183006 O\n0.280106 0.479937 0.138693 O\n0.278037 0.981266 0.139206 O\n0.721991 0.518443 0.860753 O\n0.720457 0.019839 0.861259 O\n0.160197 0.814740 0.955181 O\n0.163745 0.312543 0.954226 O\n0.835934 0.187833 0.045696 O\n0.840006 0.684664 0.044949 O\n0.317050 0.459432 0.450042 O\n0.313728 0.960919 0.452393 O\n0.686654 0.539303 0.547801 O\n0.683051 0.040798 0.549861 O\n0.094117 0.556485 0.756268 O\n0.095923 0.054808 0.760517 O\n0.904420 0.445232 0.239740 O\n0.905591 0.943582 0.243510 O\n",
"nsites": 48,
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"elements": [
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"P",
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"density": 2.908351145405935,
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"volume": 556.4996414029695,
"volume_molar": 6.981914944621263,
"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
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"updated_at": "2021-11-28T01:37:51.267000Z",
"spacegroup": 2
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{
"id": "mp-1191527",
"created_at": "2022-09-04T14:47:01.735555Z",
"structure_string": "Cs4 Ga8 Au12\n1.0\n5.991314 0.000000 0.000000\n0.000000 7.159745 0.000000\n0.000000 0.000000 13.526218\nCs Ga Au\n4 8 12\ndirect\n0.250000 0.095453 0.070532 Cs\n0.250000 0.404547 0.570532 Cs\n0.750000 0.904547 0.929468 Cs\n0.750000 0.595453 0.429468 Cs\n0.997258 0.906248 0.655857 Ga\n0.502742 0.593752 0.155857 Ga\n0.497258 0.093752 0.344143 Ga\n0.002742 0.406248 0.844143 Ga\n0.002742 0.093752 0.344143 Ga\n0.497258 0.406248 0.844143 Ga\n0.502742 0.906248 0.655857 Ga\n0.997258 0.593752 0.155857 Ga\n0.250000 0.123929 0.783496 Au\n0.250000 0.376071 0.283496 Au\n0.750000 0.876071 0.216504 Au\n0.750000 0.623929 0.716504 Au\n0.250000 0.710939 0.790642 Au\n0.250000 0.789061 0.290642 Au\n0.750000 0.289061 0.209358 Au\n0.750000 0.210939 0.709358 Au\n0.250000 0.578216 0.996041 Au\n0.250000 0.921784 0.496041 Au\n0.750000 0.421784 0.003959 Au\n0.750000 0.078216 0.503959 Au\n",
"nsites": 24,
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"elements": [
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],
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"density": 9.882122660045876,
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"volume": 580.2244408225224,
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"formula_full": "Cs4 Ga8 Au12",
"formula_reduced": "CsGa2Au3",
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"updated_at": "2021-11-28T01:37:53.354000Z",
"spacegroup": 62
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{
"id": "mp-865187",
"created_at": "2022-09-04T14:47:01.756616Z",
"structure_string": "Mg1 Fe1 Rh2\n1.0\n0.000000 3.056220 3.056220\n3.056220 0.000000 3.056220\n3.056220 3.056220 0.000000\nMg Fe Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"density": 8.3171027844551,
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"volume": 57.09312777900371,
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"formula_full": "Mg1 Fe1 Rh2",
"formula_reduced": "MgFeRh2",
"formula_anonymous": "ABC2",
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{
"id": "mp-1218415",
"created_at": "2022-09-04T14:47:01.757665Z",
"structure_string": "Sr2 Zn1 Bi2\n1.0\n2.418331 -4.188673 0.000000\n2.418331 4.188673 0.000000\n0.000000 0.000000 8.837193\nSr Zn Bi\n2 1 2\ndirect\n0.666667 0.333333 0.715859 Sr\n0.666667 0.333333 0.284141 Sr\n0.333333 0.666667 0.000000 Zn\n0.333333 0.666667 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 5,
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"volume": 179.0344209191584,
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"formula_full": "Sr2 Zn1 Bi2",
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{
"id": "mp-1069561",
"created_at": "2022-09-04T14:47:01.759815Z",
"structure_string": "Dy2 Bi1 O2\n1.0\n-1.943712 1.943712 6.788269\n1.943712 -1.943712 6.788269\n1.943712 1.943712 -6.788269\nDy Bi O\n2 1 2\ndirect\n0.668863 0.668863 0.000000 Dy\n0.331137 0.331137 0.000000 Dy\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"formula_anonymous": "AB2C2",
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},
{
"id": "mp-1228579",
"created_at": "2022-09-04T14:47:01.761215Z",
"structure_string": "Ba2 Ca3 Cu4 Hg1 O10\n1.0\n3.897709 0.000000 0.000000\n0.000000 3.897709 0.000000\n0.000000 0.000000 19.402100\nBa Ca Cu Hg O\n2 3 4 1 10\ndirect\n0.500000 0.500000 0.849381 Ba\n0.500000 0.500000 0.150619 Ba\n0.500000 0.500000 0.668063 Ca\n0.500000 0.500000 0.331937 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.747652 Cu\n0.000000 0.000000 0.252348 Cu\n0.000000 0.000000 0.584924 Cu\n0.000000 0.000000 0.415076 Cu\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.896611 O\n0.000000 0.000000 0.103389 O\n0.000000 0.500000 0.584110 O\n0.500000 0.000000 0.584110 O\n0.000000 0.500000 0.415890 O\n0.500000 0.000000 0.415890 O\n0.000000 0.500000 0.749999 O\n0.500000 0.000000 0.749999 O\n0.000000 0.500000 0.250001 O\n0.500000 0.000000 0.250001 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ba-Ca-Cu-Hg-O",
"density": 5.687939462560735,
"density_atomic": 0.06785196559964343,
"volume": 294.7593311888536,
"volume_molar": 8.87541091371367,
"formula_full": "Ba2 Ca3 Cu4 Hg1 O10",
"formula_reduced": "Ba2Ca3Cu4HgO10",
"formula_anonymous": "AB2C3D4E10",
"energy": -117.17085010000002,
"energy_per_atom": -5.858542505000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.3008501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.834000Z",
"spacegroup": 123
},
{
"id": "mp-1188713",
"created_at": "2022-09-04T14:47:01.763800Z",
"structure_string": "Ba2 Mg2 C4 O12\n1.0\n0.000000 -5.064485 0.000000\n-4.400690 2.532243 0.000000\n2.849014 0.000000 -11.438951\nBa Mg C O\n2 2 4 12\ndirect\n0.227083 0.000000 0.750000 Ba\n0.772917 0.000000 0.250000 Ba\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.838379 0.229082 0.608308 C\n0.609297 0.770918 0.891692 C\n0.161621 0.770918 0.391692 C\n0.390703 0.229082 0.108308 C\n0.872431 0.636670 0.402120 O\n0.235761 0.363330 0.097880 O\n0.127569 0.363330 0.597880 O\n0.764239 0.636670 0.902120 O\n0.747246 0.062626 0.886027 O\n0.684620 0.937374 0.613973 O\n0.252754 0.937374 0.113973 O\n0.315380 0.062626 0.386027 O\n0.700752 0.391091 0.623131 O\n0.309661 0.608909 0.876869 O\n0.299248 0.608909 0.376869 O\n0.690339 0.391091 0.123131 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mg",
"C",
"O"
],
"chemical_system": "Ba-C-Mg-O",
"density": 3.668987862571764,
"density_atomic": 0.0784490575273773,
"volume": 254.9425146761051,
"volume_molar": 7.676498545439355,
"formula_full": "Ba2 Mg2 C4 O12",
"formula_reduced": "BaMg(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -154.50299975,
"energy_per_atom": -7.725149987499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.25899975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0233074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.290000Z",
"spacegroup": 15
}
]
}