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"results": [
{
"id": "mp-707457",
"created_at": "2022-09-04T14:40:16.406336Z",
"structure_string": "K2 Mg4 B24 H38 O60\n1.0\n4.256925 9.357626 0.000000\n-4.256925 9.357626 0.000000\n0.000000 2.586687 14.580314\nK Mg B H O\n2 4 24 38 60\ndirect\n0.122829 0.877171 0.250000 K\n0.877171 0.122829 0.750000 K\n0.284147 0.440288 0.164852 Mg\n0.559712 0.715853 0.335148 Mg\n0.715853 0.559712 0.835148 Mg\n0.440288 0.284147 0.664852 Mg\n0.646115 0.353128 0.108449 B\n0.646872 0.353885 0.391551 B\n0.353885 0.646872 0.891551 B\n0.353128 0.646115 0.608449 B\n0.768624 0.093377 0.025347 B\n0.906623 0.231376 0.474653 B\n0.231376 0.906623 0.974653 B\n0.093377 0.768624 0.525347 B\n0.684675 0.094035 0.196531 B\n0.905965 0.315325 0.303469 B\n0.315325 0.905965 0.803469 B\n0.094035 0.684675 0.696531 B\n0.938968 0.534273 0.254936 B\n0.465727 0.061032 0.245064 B\n0.061032 0.465727 0.745064 B\n0.534273 0.938968 0.754936 B\n0.155542 0.235432 0.193095 B\n0.764568 0.844458 0.306905 B\n0.844458 0.764568 0.806905 B\n0.235432 0.155542 0.693095 B\n0.255830 0.261320 0.022664 B\n0.738680 0.744170 0.477336 B\n0.744170 0.738680 0.977336 B\n0.261320 0.255830 0.522664 B\n0.262653 0.737347 0.750000 H\n0.737347 0.262653 0.250000 H\n0.830729 0.365674 0.131805 H\n0.634326 0.169271 0.368195 H\n0.169271 0.634326 0.868195 H\n0.365674 0.830729 0.631805 H\n0.162727 0.076348 0.065057 H\n0.923652 0.837273 0.434943 H\n0.837273 0.923652 0.934943 H\n0.076348 0.162727 0.565057 H\n0.406070 0.581280 0.066812 H\n0.418720 0.593930 0.433188 H\n0.593930 0.418720 0.933188 H\n0.581280 0.406070 0.566812 H\n0.728056 0.863514 0.077829 H\n0.136486 0.271944 0.422171 H\n0.271944 0.136486 0.922171 H\n0.863514 0.728056 0.577829 H\n0.299030 0.429564 0.982924 H\n0.570436 0.700970 0.517076 H\n0.700970 0.570436 0.017076 H\n0.429564 0.299030 0.482924 H\n0.977516 0.778743 0.128909 H\n0.221257 0.022484 0.371091 H\n0.022484 0.221257 0.871091 H\n0.778743 0.977516 0.628909 H\n0.132966 0.730803 0.055628 H\n0.269197 0.867034 0.444372 H\n0.867034 0.269197 0.944372 H\n0.730803 0.132966 0.555628 H\n0.568328 0.624161 0.173775 H\n0.375839 0.431672 0.326225 H\n0.431672 0.375839 0.826225 H\n0.624161 0.568328 0.673775 H\n0.504937 0.810545 0.164990 H\n0.189455 0.495063 0.335010 H\n0.495063 0.189455 0.835010 H\n0.810545 0.504937 0.664990 H\n0.717087 0.256766 0.024211 O\n0.743234 0.282913 0.475789 O\n0.282913 0.743234 0.975789 O\n0.256766 0.717087 0.524211 O\n0.697899 0.230526 0.189552 O\n0.769474 0.302101 0.310448 O\n0.302101 0.769474 0.810448 O\n0.230526 0.697899 0.689552 O\n0.756817 0.010125 0.105273 O\n0.989875 0.243183 0.394727 O\n0.243183 0.989875 0.894727 O\n0.010125 0.756817 0.605273 O\n0.023049 0.224047 0.227041 O\n0.775953 0.976951 0.272959 O\n0.976951 0.775953 0.772959 O\n0.224047 0.023049 0.727041 O\n0.496665 0.172511 0.207405 O\n0.827489 0.503335 0.292595 O\n0.503335 0.827489 0.792595 O\n0.172511 0.496665 0.707405 O\n0.315417 0.096735 0.238072 O\n0.903265 0.684583 0.261928 O\n0.684583 0.903265 0.761928 O\n0.096735 0.315417 0.738072 O\n0.098529 0.407490 0.210114 O\n0.592510 0.901471 0.289886 O\n0.901471 0.592510 0.789886 O\n0.407490 0.098529 0.710114 O\n0.188181 0.212194 0.091748 O\n0.787806 0.811819 0.408252 O\n0.811819 0.787806 0.908252 O\n0.212194 0.188181 0.591748 O\n0.714484 0.442671 0.108550 O\n0.557329 0.285516 0.391450 O\n0.285516 0.557329 0.891450 O\n0.442671 0.714484 0.608550 O\n0.165290 0.979893 0.057253 O\n0.020107 0.834710 0.442747 O\n0.834710 0.020107 0.942747 O\n0.979893 0.165290 0.557253 O\n0.456187 0.481085 0.112490 O\n0.518915 0.543813 0.387510 O\n0.543813 0.518915 0.887510 O\n0.481085 0.456187 0.612490 O\n0.703845 0.789578 0.065276 O\n0.210422 0.296155 0.434724 O\n0.296155 0.210422 0.934724 O\n0.789578 0.703845 0.565276 O\n0.289116 0.366908 0.039052 O\n0.633092 0.710884 0.460948 O\n0.710884 0.633092 0.960948 O\n0.366908 0.289116 0.539052 O\n0.103718 0.695616 0.115529 O\n0.304384 0.896282 0.384471 O\n0.896282 0.304384 0.884471 O\n0.695616 0.103718 0.615529 O\n0.491374 0.734326 0.205174 O\n0.265674 0.508626 0.294826 O\n0.508626 0.265674 0.794826 O\n0.734326 0.491374 0.705174 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
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"Mg",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-Mg-O",
"density": 2.0487127741900837,
"density_atomic": 0.11019234229534496,
"volume": 1161.6052198702316,
"volume_molar": 5.465117298132252,
"formula_full": "K2 Mg4 B24 H38 O60",
"formula_reduced": "KMg2B12H19O30",
"formula_anonymous": "AB2C12D19E30",
"energy": -873.5760194200001,
"energy_per_atom": -6.824812651718751,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -832.35601942,
"band_gap": 5.3784,
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"is_magnetic": false,
"total_magnetization": 0.0006842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.542000Z",
"spacegroup": 15
},
{
"id": "mp-1027847",
"created_at": "2022-09-04T14:40:16.407632Z",
"structure_string": "Mg14 Ga1 Fe1\n1.0\n6.260830 -0.000000 0.000000\n-3.130415 5.422038 -0.000000\n-0.000000 -0.000000 9.856197\nMg Ga Fe\n14 1 1\ndirect\n0.164447 0.832223 0.125000 Mg\n0.168763 0.834381 0.625000 Mg\n0.667777 0.335553 0.125000 Mg\n0.665619 0.331237 0.625000 Mg\n0.667777 0.832223 0.125000 Mg\n0.665619 0.834381 0.625000 Mg\n0.324829 0.175171 0.365399 Mg\n0.324829 0.175171 0.884601 Mg\n0.324829 0.649660 0.365399 Mg\n0.324829 0.649660 0.884601 Mg\n0.850340 0.175171 0.365399 Mg\n0.850340 0.175171 0.884601 Mg\n0.833333 0.666667 0.376769 Mg\n0.833333 0.666667 0.873231 Mg\n0.166667 0.333333 0.625000 Ga\n0.166667 0.333333 0.125000 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Mg",
"density": 2.311959202399604,
"density_atomic": 0.047820723094429286,
"volume": 334.58297919095804,
"volume_molar": 12.593161228675628,
"formula_full": "Mg14 Ga1 Fe1",
"formula_reduced": "Mg14GaFe",
"formula_anonymous": "ABC14",
"energy": -32.54541498,
"energy_per_atom": -2.03408843625,
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"energy_uncorrected": -32.54541498,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:01.404000Z",
"spacegroup": 187
},
{
"id": "mp-1039816",
"created_at": "2022-09-04T14:40:16.419280Z",
"structure_string": "Mg30 Si1 C1 O32\n1.0\n8.461730 0.000000 0.000000\n0.000000 8.461730 0.000000\n0.000000 0.000000 8.628239\nMg Si C 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 0.243110 0.258945 Mg\n0.000000 0.243110 0.741055 Mg\n0.000000 0.756890 0.258945 Mg\n0.000000 0.756890 0.741055 Mg\n0.500000 0.248464 0.251542 Mg\n0.500000 0.248464 0.748458 Mg\n0.500000 0.751536 0.251542 Mg\n0.500000 0.751536 0.748458 Mg\n0.243110 0.000000 0.258945 Mg\n0.243110 0.000000 0.741055 Mg\n0.248464 0.500000 0.251542 Mg\n0.248464 0.500000 0.748458 Mg\n0.756890 0.000000 0.258945 Mg\n0.756890 0.000000 0.741055 Mg\n0.751536 0.500000 0.251542 Mg\n0.751536 0.500000 0.748458 Mg\n0.249587 0.249587 0.000000 Mg\n0.247129 0.247129 0.500000 Mg\n0.249587 0.750413 0.000000 Mg\n0.247129 0.752871 0.500000 Mg\n0.750413 0.249587 0.000000 Mg\n0.752871 0.247129 0.500000 Mg\n0.750413 0.750413 0.000000 Mg\n0.752871 0.752871 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 C\n0.231468 0.000000 0.000000 O\n0.263113 0.000000 0.500000 O\n0.247331 0.500000 0.000000 O\n0.250922 0.500000 0.500000 O\n0.768532 0.000000 0.000000 O\n0.736887 0.000000 0.500000 O\n0.752669 0.500000 0.000000 O\n0.749078 0.500000 0.500000 O\n0.248354 0.248354 0.250153 O\n0.248354 0.248354 0.749847 O\n0.248354 0.751646 0.250153 O\n0.248354 0.751646 0.749847 O\n0.751646 0.248354 0.250153 O\n0.751646 0.248354 0.749847 O\n0.751646 0.751646 0.250153 O\n0.751646 0.751646 0.749847 O\n0.000000 0.000000 0.193925 O\n0.000000 0.000000 0.806075 O\n0.000000 0.500000 0.243782 O\n0.000000 0.500000 0.756218 O\n0.500000 0.000000 0.243782 O\n0.500000 0.000000 0.756218 O\n0.500000 0.500000 0.247618 O\n0.500000 0.500000 0.752382 O\n0.000000 0.231468 0.000000 O\n0.000000 0.263113 0.500000 O\n0.000000 0.768532 0.000000 O\n0.000000 0.736887 0.500000 O\n0.500000 0.247331 0.000000 O\n0.500000 0.250922 0.500000 O\n0.500000 0.752669 0.000000 O\n0.500000 0.749078 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Si",
"C",
"O"
],
"chemical_system": "C-Mg-O-Si",
"density": 3.4437743426633056,
"density_atomic": 0.10359516354550413,
"volume": 617.7894585965688,
"volume_molar": 5.81314856205114,
"formula_full": "Mg30 Si1 C1 O32",
"formula_reduced": "Mg30SiCO32",
"formula_anonymous": "ABC30D32",
"energy": -404.19359137,
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"updated_at": "2021-11-28T01:34:54.063000Z",
"spacegroup": 123
},
{
"id": "mp-12846",
"created_at": "2022-09-04T14:40:16.429423Z",
"structure_string": "Yb4 Ga4 Ge4\n1.0\n2.122445 -3.676182 0.000000\n2.122445 3.676182 0.000000\n0.000000 0.000000 16.618017\nYb Ga Ge\n4 4 4\ndirect\n0.000000 0.000000 0.750000 Yb\n0.000000 0.000000 0.250000 Yb\n0.000000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.842064 Ga\n0.666667 0.333333 0.657936 Ga\n0.333333 0.666667 0.157936 Ga\n0.333333 0.666667 0.342064 Ga\n0.666667 0.333333 0.110607 Ge\n0.666667 0.333333 0.389393 Ge\n0.333333 0.666667 0.889393 Ge\n0.333333 0.666667 0.610607 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-Ge-Yb",
"density": 8.078528563561104,
"density_atomic": 0.04627416621933653,
"volume": 259.3239593582472,
"volume_molar": 13.014044880799032,
"formula_full": "Yb4 Ga4 Ge4",
"formula_reduced": "YbGaGe",
"formula_anonymous": "ABC",
"energy": -44.09933415,
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"updated_at": "2021-11-28T01:34:52.619000Z",
"spacegroup": 194
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{
"id": "mp-864788",
"created_at": "2022-09-04T14:40:16.441370Z",
"structure_string": "Nb1 In1 Ru2\n1.0\n0.000000 3.196203 3.196203\n3.196203 0.000000 3.196203\n3.196203 3.196203 0.000000\nNb In Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 4,
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"elements": [
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"density": 10.422123477068837,
"density_atomic": 0.06125293895380603,
"volume": 65.30298902092852,
"volume_molar": 9.831594798319152,
"formula_full": "Nb1 In1 Ru2",
"formula_reduced": "NbInRu2",
"formula_anonymous": "ABC2",
"energy": -32.40872449,
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"total_magnetization": 2.86e-05,
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"updated_at": "2021-11-28T01:35:01.643000Z",
"spacegroup": 225
},
{
"id": "mp-603930",
"created_at": "2022-09-04T14:40:16.883225Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.428286 5.107238 0.000000\n-4.428286 5.107238 0.000000\n0.000000 2.085417 4.945218\nMg Si O\n4 4 12\ndirect\n0.261096 0.738904 0.250000 Mg\n0.899155 0.100845 0.250000 Mg\n0.738904 0.261096 0.750000 Mg\n0.100845 0.899155 0.750000 Mg\n0.619142 0.797355 0.801443 Si\n0.202645 0.380858 0.698557 Si\n0.797355 0.619142 0.301443 Si\n0.380858 0.202645 0.198557 Si\n0.685503 0.620219 0.625659 O\n0.620219 0.685503 0.125659 O\n0.864389 0.376305 0.343795 O\n0.623695 0.135611 0.156205 O\n0.314497 0.379781 0.374341 O\n0.788835 0.974295 0.665834 O\n0.379781 0.314497 0.874341 O\n0.211165 0.025705 0.334166 O\n0.376305 0.864389 0.843795 O\n0.135611 0.623695 0.656205 O\n0.974295 0.788835 0.165834 O\n0.025705 0.211165 0.834166 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.980963946500409,
"density_atomic": 0.08941138042685247,
"volume": 223.68517189332536,
"volume_molar": 6.735317955332005,
"formula_full": "Mg4 Si4 O12",
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"updated_at": "2021-11-28T01:34:57.536000Z",
"spacegroup": 15
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{
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