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{
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"results": [
{
"id": "mp-740731",
"created_at": "2022-09-04T14:41:18.903742Z",
"structure_string": "Al4 H24 Se6 O30\n1.0\n4.498825 -7.792194 0.000000\n4.498825 7.792194 0.000000\n0.000000 0.000000 11.093879\nAl H Se O\n4 24 6 30\ndirect\n0.666667 0.333333 0.624468 Al\n0.333333 0.666667 0.124468 Al\n0.666667 0.333333 0.041823 Al\n0.333333 0.666667 0.541823 Al\n0.584071 0.410671 0.431454 H\n0.589329 0.173400 0.431454 H\n0.826600 0.415929 0.431454 H\n0.410671 0.584071 0.931454 H\n0.173400 0.589329 0.931454 H\n0.415929 0.826600 0.931454 H\n0.544492 0.962596 0.011726 H\n0.037404 0.581897 0.011726 H\n0.418103 0.455508 0.011726 H\n0.962596 0.544492 0.511726 H\n0.581897 0.037404 0.511726 H\n0.455508 0.418103 0.511726 H\n0.578338 0.800237 0.710370 H\n0.199763 0.778101 0.710370 H\n0.221899 0.421662 0.710370 H\n0.800237 0.578338 0.210370 H\n0.778101 0.199763 0.210370 H\n0.421662 0.221899 0.210370 H\n0.423557 0.487628 0.679055 H\n0.512372 0.935929 0.679055 H\n0.064071 0.576443 0.679055 H\n0.487628 0.423557 0.179055 H\n0.935929 0.512372 0.179055 H\n0.576443 0.064071 0.179055 H\n0.736357 0.618602 0.830669 Se\n0.381398 0.117754 0.830669 Se\n0.882246 0.263643 0.830669 Se\n0.618602 0.736357 0.330669 Se\n0.117754 0.381398 0.330669 Se\n0.263643 0.882246 0.330669 Se\n0.618318 0.482915 0.709171 O\n0.517085 0.135403 0.709171 O\n0.864597 0.381682 0.709171 O\n0.482915 0.618318 0.209171 O\n0.135403 0.517085 0.209171 O\n0.381682 0.864597 0.209171 O\n0.511089 0.347576 0.500225 O\n0.652424 0.163513 0.500225 O\n0.836487 0.488911 0.500225 O\n0.347576 0.511089 0.000225 O\n0.163513 0.652424 0.000225 O\n0.488911 0.836487 0.000225 O\n0.658365 0.753159 0.825055 O\n0.246841 0.905206 0.825055 O\n0.094794 0.341635 0.825055 O\n0.753159 0.658365 0.325055 O\n0.905206 0.246841 0.325055 O\n0.341635 0.094794 0.325055 O\n0.621139 0.483772 0.952096 O\n0.516228 0.137367 0.952096 O\n0.862633 0.378861 0.952096 O\n0.483772 0.621139 0.452096 O\n0.137367 0.516228 0.452096 O\n0.378861 0.862633 0.452096 O\n0.481647 0.316610 0.147743 O\n0.683390 0.165038 0.147743 O\n0.834962 0.518353 0.147743 O\n0.316610 0.481647 0.647743 O\n0.165038 0.683390 0.647743 O\n0.518353 0.834962 0.647743 O\n",
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"density": 2.318195944592245,
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"volume": 777.8077691298897,
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"formula_full": "Al4 H24 Se6 O30",
"formula_reduced": "Al2H12(SeO5)3",
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"energy": -364.66510945,
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"updated_at": "2021-11-28T01:35:27.517000Z",
"spacegroup": 159
},
{
"id": "mp-567948",
"created_at": "2022-09-04T14:46:54.459877Z",
"structure_string": "Rb2 Pd1 I2 Br4\n1.0\n-4.265491 4.265491 4.509545\n4.265491 -4.265491 4.509545\n4.265491 4.265491 -4.509545\nRb Pd I Br\n2 1 2 4\ndirect\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.000000 0.000000 0.000000 Pd\n0.339796 0.339796 0.000000 I\n0.660204 0.660204 0.000000 I\n0.794287 0.205713 0.000000 Br\n0.794287 0.794287 0.588573 Br\n0.205713 0.794287 0.000000 Br\n0.205713 0.205713 0.411427 Br\n",
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"elements": [
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"volume": 328.1941051857839,
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"formula_full": "Rb2 Pd1 I2 Br4",
"formula_reduced": "Rb2Pd(IBr2)2",
"formula_anonymous": "AB2C2D4",
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"updated_at": "2021-11-28T01:37:41.495000Z",
"spacegroup": 139
},
{
"id": "mp-1205951",
"created_at": "2022-09-04T14:46:26.465944Z",
"structure_string": "Tb3 Mg3 In3\n1.0\n3.782336 -6.551199 0.000000\n3.782336 6.551199 0.000000\n0.000000 0.000000 4.678369\nTb Mg In\n3 3 3\ndirect\n0.569742 0.000000 0.000000 Tb\n0.000000 0.569742 0.000000 Tb\n0.430258 0.430258 0.000000 Tb\n0.242948 0.000000 0.500000 Mg\n0.000000 0.242948 0.500000 Mg\n0.757052 0.757052 0.500000 Mg\n0.333333 0.666667 0.500000 In\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.000000 In\n",
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"density": 6.404005659801561,
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"volume": 231.84907472083938,
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"formula_full": "Tb3 Mg3 In3",
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{
"id": "mp-1182597",
"created_at": "2022-09-04T14:46:08.134748Z",
"structure_string": "Co4 N32 Cl8\n1.0\n10.841773 0.000000 0.000000\n0.000000 8.610165 0.000000\n0.000000 4.644189 10.809024\nCo N Cl\n4 32 8\ndirect\n0.899816 0.593625 0.216216 Co\n0.600184 0.593625 0.716216 Co\n0.100184 0.406375 0.783784 Co\n0.399816 0.406375 0.283784 Co\n0.986020 0.111245 0.358665 N\n0.513980 0.111245 0.858665 N\n0.013980 0.888755 0.641335 N\n0.486020 0.888755 0.141335 N\n0.021145 0.106879 0.258441 N\n0.478855 0.106879 0.758441 N\n0.978855 0.893121 0.741559 N\n0.521145 0.893121 0.241559 N\n0.071466 0.098495 0.175791 N\n0.428534 0.098495 0.675791 N\n0.928534 0.901505 0.824209 N\n0.571466 0.901505 0.324209 N\n0.753794 0.625808 0.223921 N\n0.746206 0.625808 0.723921 N\n0.246206 0.374192 0.776079 N\n0.253794 0.374192 0.276079 N\n0.859910 0.144493 0.356324 N\n0.640090 0.144493 0.856324 N\n0.140090 0.855507 0.643676 N\n0.359910 0.855507 0.143676 N\n0.988897 0.557455 0.344288 N\n0.511103 0.557455 0.844288 N\n0.011103 0.442545 0.655712 N\n0.488897 0.442545 0.155712 N\n0.951567 0.559724 0.102866 N\n0.548433 0.559724 0.602866 N\n0.048433 0.440276 0.897134 N\n0.451567 0.440276 0.397134 N\n0.832127 0.157842 0.455227 N\n0.667873 0.157842 0.955227 N\n0.167873 0.842158 0.544773 N\n0.332127 0.842158 0.044773 N\n0.676059 0.204041 0.455517 Cl\n0.823941 0.204041 0.955517 Cl\n0.323941 0.795959 0.544483 Cl\n0.176059 0.795959 0.044483 Cl\n0.614132 0.532264 0.097515 Cl\n0.885868 0.532264 0.597515 Cl\n0.385868 0.467736 0.902485 Cl\n0.114132 0.467736 0.402485 Cl\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Cl-Co-N",
"density": 1.5923324889832002,
"density_atomic": 0.043606819407585096,
"volume": 1009.0164932401952,
"volume_molar": 13.810089435122828,
"formula_full": "Co4 N32 Cl8",
"formula_reduced": "Co(N4Cl)2",
"formula_anonymous": "AB2C8",
"energy": -262.71069535,
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"spacegroup": 14
},
{
"id": "mp-998323",
"created_at": "2022-09-04T14:40:38.040565Z",
"structure_string": "Cs1 In1 Br3\n1.0\n5.774009 0.000000 0.000000\n0.000000 5.774009 0.000000\n0.000000 0.000000 5.774409\nCs In Br\n1 1 3\ndirect\n0.500000 0.500000 0.005730 Cs\n0.000000 0.000000 0.514602 In\n0.000000 0.500000 0.513664 Br\n0.000000 0.000000 0.014031 Br\n0.500000 0.000000 0.513664 Br\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.204397370159399,
"density_atomic": 0.02597212890868884,
"volume": 192.51406065242793,
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"formula_full": "Cs1 In1 Br3",
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"spacegroup": 99
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{
"id": "mp-1225746",
"created_at": "2022-09-04T14:39:21.500371Z",
"structure_string": "Cu3 N1\n1.0\n1.372540 -2.377309 0.000000\n1.372540 2.377309 0.000000\n0.000000 0.000000 6.612669\nCu N\n3 1\ndirect\n0.666667 0.333333 0.195196 Cu\n0.333333 0.666667 0.804804 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 N\n",
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"density": 7.874666578880049,
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{
"id": "mp-567498",
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"structure_string": "Rb2 Na1 Tm1 Cl6\n1.0\n0.000000 5.360149 5.360149\n5.360149 0.000000 5.360149\n5.360149 5.360149 0.000000\nRb Na Tm Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Tm\n0.257707 0.742293 0.742293 Cl\n0.742293 0.742293 0.257707 Cl\n0.742293 0.257707 0.257707 Cl\n0.742293 0.257707 0.742293 Cl\n0.257707 0.742293 0.257707 Cl\n0.257707 0.257707 0.742293 Cl\n",
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{
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"structure_string": "Tm6 Fe1 Sb2\n1.0\n4.048630 -7.012432 0.000000\n4.048630 7.012432 0.000000\n0.000000 0.000000 4.097673\nTm Fe Sb\n6 1 2\ndirect\n0.233898 0.000000 0.000000 Tm\n0.766102 0.766102 0.000000 Tm\n0.000000 0.233898 0.000000 Tm\n0.000000 0.606131 0.500000 Tm\n0.393869 0.393869 0.500000 Tm\n0.606131 0.000000 0.500000 Tm\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n",
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{
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{
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"structure_string": "Ta12 Si4 Ni8\n1.0\n0.000000 5.594824 5.594824\n5.594824 0.000000 5.594824\n5.594824 5.594824 0.000000\nTa Si Ni\n12 4 8\ndirect\n0.701974 0.298026 0.701974 Ta\n0.951974 0.548026 0.548026 Ta\n0.548026 0.951974 0.951974 Ta\n0.951974 0.548026 0.951974 Ta\n0.548026 0.548026 0.951974 Ta\n0.951974 0.951974 0.548026 Ta\n0.701974 0.701974 0.298026 Ta\n0.298026 0.701974 0.701974 Ta\n0.701974 0.298026 0.298026 Ta\n0.298026 0.298026 0.701974 Ta\n0.548026 0.951974 0.548026 Ta\n0.298026 0.701974 0.298026 Ta\n0.125000 0.125000 0.125000 Si\n0.625000 0.125000 0.125000 Si\n0.125000 0.625000 0.125000 Si\n0.125000 0.125000 0.625000 Si\n0.332639 0.332639 0.332639 Ni\n0.247918 0.917361 0.917361 Ni\n0.917361 0.247918 0.917361 Ni\n0.917361 0.917361 0.247918 Ni\n0.332639 0.002082 0.332639 Ni\n0.332639 0.332639 0.002082 Ni\n0.002082 0.332639 0.332639 Ni\n0.917361 0.917361 0.917361 Ni\n",
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{
"id": "mp-31218",
"created_at": "2022-09-04T14:47:31.907372Z",
"structure_string": "K12 Fe4 O8\n1.0\n6.192362 0.004543 0.000253\n0.004533 6.192315 -0.000429\n-0.000134 -0.001105 14.646844\nK Fe O\n12 4 8\ndirect\n0.968702 0.968706 0.499968 K\n0.531312 0.468724 0.750029 K\n0.468685 0.531272 0.249967 K\n0.031368 0.031365 0.000029 K\n0.511312 0.015409 0.125252 K\n0.515454 0.988740 0.875129 K\n0.011306 0.484521 0.624799 K\n0.488698 0.984543 0.625122 K\n0.015365 0.511283 0.874803 K\n0.984540 0.488698 0.374817 K\n0.484523 0.011303 0.375140 K\n0.988779 0.515483 0.124933 K\n0.004128 0.995857 0.749995 Fe\n0.995845 0.004107 0.250028 Fe\n0.495883 0.495879 0.499999 Fe\n0.504211 0.504197 0.999998 Fe\n0.787017 0.797044 0.256980 O\n0.212969 0.202944 0.756851 O\n0.797059 0.787028 0.743007 O\n0.297027 0.712920 0.006928 O\n0.287132 0.702840 0.493064 O\n0.202926 0.212965 0.243151 O\n0.702835 0.287134 0.506912 O\n0.712926 0.297040 0.993099 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 2.426070905660519,
"density_atomic": 0.04273247464084723,
"volume": 561.6337504839661,
"volume_molar": 14.092656254088174,
"formula_full": "K12 Fe4 O8",
"formula_reduced": "K3FeO2",
"formula_anonymous": "AB2C3",
"energy": -116.21895773,
"energy_per_atom": -4.842456572083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.69895773,
"band_gap": 0.9347,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.416000Z",
"spacegroup": 92
},
{
"id": "mp-680553",
"created_at": "2022-09-04T14:47:12.840451Z",
"structure_string": "Sm6 Sn26 Rh8\n1.0\n9.799034 0.000000 0.000000\n0.000000 9.799034 0.000000\n0.000000 0.000000 9.799034\nSm Sn Rh\n6 26 8\ndirect\n0.500000 0.000000 0.750000 Sm\n0.250000 0.500000 0.000000 Sm\n0.500000 0.000000 0.250000 Sm\n0.750000 0.500000 0.000000 Sm\n0.000000 0.250000 0.500000 Sm\n0.000000 0.750000 0.500000 Sm\n0.000000 0.308330 0.846839 Sn\n0.846839 0.000000 0.691670 Sn\n0.691670 0.846839 0.000000 Sn\n0.308330 0.846839 0.000000 Sn\n0.346839 0.808330 0.500000 Sn\n0.653161 0.191670 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.691670 0.846839 Sn\n0.500000 0.346839 0.191670 Sn\n0.500000 0.653161 0.808330 Sn\n0.153161 0.000000 0.308330 Sn\n0.808330 0.500000 0.653161 Sn\n0.308330 0.153161 0.000000 Sn\n0.500000 0.346839 0.808330 Sn\n0.191670 0.500000 0.653161 Sn\n0.153161 0.000000 0.691670 Sn\n0.000000 0.691670 0.153161 Sn\n0.346839 0.191670 0.500000 Sn\n0.500000 0.653161 0.191670 Sn\n0.500000 0.500000 0.500000 Sn\n0.808330 0.500000 0.346839 Sn\n0.691670 0.153161 0.000000 Sn\n0.846839 0.000000 0.308330 Sn\n0.653161 0.808330 0.500000 Sn\n0.000000 0.308330 0.153161 Sn\n0.191670 0.500000 0.346839 Sn\n0.750000 0.750000 0.250000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.750000 0.250000 0.750000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.750000 0.750000 Rh\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sm",
"Sn",
"Rh"
],
"chemical_system": "Rh-Sm-Sn",
"density": 8.492052061019034,
"density_atomic": 0.042511868889376546,
"volume": 940.9137035138851,
"volume_molar": 14.16578691393381,
"formula_full": "Sm6 Sn26 Rh8",
"formula_reduced": "Sm3Sn13Rh4",
"formula_anonymous": "A3B4C13",
"energy": -213.78287338,
"energy_per_atom": -5.3445718345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.78287338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.196000Z",
"spacegroup": 223
}
]
}