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{
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"results": [
{
"id": "mp-1070391",
"created_at": "2022-09-04T14:46:07.429211Z",
"structure_string": "Ti2 H2 Pd1\n1.0\n-1.429498 1.429498 6.266405\n1.429498 -1.429498 6.266405\n1.429498 1.429498 -6.266405\nTi H Pd\n2 2 1\ndirect\n0.659677 0.659677 0.000000 Ti\n0.340323 0.340323 0.000000 Ti\n0.186132 0.186132 0.000000 H\n0.813868 0.813868 0.000000 H\n0.000000 0.000000 0.000000 Pd\n",
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{
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"created_at": "2022-09-04T14:42:05.786751Z",
"structure_string": "Dy1 Ga5 Co1\n1.0\n4.229702 0.000000 0.000000\n0.000000 4.229702 0.000000\n0.000000 0.000000 6.789588\nDy Ga Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.690141 Ga\n0.000000 0.500000 0.690141 Ga\n0.500000 0.000000 0.309859 Ga\n0.000000 0.500000 0.309859 Ga\n0.000000 0.000000 0.500000 Co\n",
"nsites": 7,
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"elements": [
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"updated_at": "2021-11-28T01:35:32.180000Z",
"spacegroup": 123
},
{
"id": "mp-20164",
"created_at": "2022-09-04T14:46:42.096343Z",
"structure_string": "Mn3 Ga1 C1\n1.0\n4.622670 0.000000 0.000000\n0.000000 4.622670 0.000000\n0.000000 0.000000 4.622670\nMn Ga C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "C-Ga-Mn",
"density": 4.144494965483861,
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"volume": 98.78219546958817,
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"formula_full": "Mn3 Ga1 C1",
"formula_reduced": "Mn3GaC",
"formula_anonymous": "ABC3",
"energy": -30.15799565,
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"updated_at": "2021-11-28T01:37:45.825000Z",
"spacegroup": 221
},
{
"id": "mp-1026488",
"created_at": "2022-09-04T14:45:57.912684Z",
"structure_string": "Ba1 Mg14 Ti1\n1.0\n6.588456 0.028995 0.000000\n-3.269117 5.662276 0.000000\n0.000000 0.000000 10.497408\nBa Mg Ti\n1 14 1\ndirect\n0.155342 0.827670 0.125000 Ba\n0.161474 0.330737 0.625000 Mg\n0.169052 0.834526 0.625000 Mg\n0.656365 0.332878 0.125000 Mg\n0.665705 0.326809 0.625000 Mg\n0.656365 0.823486 0.125000 Mg\n0.665705 0.838895 0.625000 Mg\n0.337591 0.181542 0.385362 Mg\n0.337591 0.181542 0.864638 Mg\n0.337591 0.656050 0.385362 Mg\n0.337591 0.656050 0.864638 Mg\n0.843658 0.171830 0.364616 Mg\n0.843658 0.171830 0.885384 Mg\n0.821127 0.660564 0.392661 Mg\n0.821127 0.660564 0.857339 Mg\n0.190058 0.345028 0.125000 Ti\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Ti"
],
"chemical_system": "Ba-Mg-Ti",
"density": 2.2224562782602475,
"density_atomic": 0.04075314630955999,
"volume": 392.6077235476337,
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"formula_full": "Ba1 Mg14 Ti1",
"formula_reduced": "BaMg14Ti",
"formula_anonymous": "ABC14",
"energy": -30.15802639,
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"updated_at": "2021-11-28T01:37:13.729000Z",
"spacegroup": 38
},
{
"id": "mp-1008225",
"created_at": "2022-09-04T14:42:39.613055Z",
"structure_string": "Cr1 Fe2 Sb1\n1.0\n0.000000 2.975944 2.975944\n2.975944 0.000000 2.975944\n2.975944 2.975944 0.000000\nCr Fe Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
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"elements": [
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"Fe",
"Sb"
],
"chemical_system": "Cr-Fe-Sb",
"density": 8.992261992634083,
"density_atomic": 0.07588496390618688,
"volume": 52.71136459846008,
"volume_molar": 7.935881431590188,
"formula_full": "Cr1 Fe2 Sb1",
"formula_reduced": "CrFe2Sb",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:47.939000Z",
"spacegroup": 225
},
{
"id": "mp-361",
"created_at": "2022-09-04T14:44:16.584873Z",
"structure_string": "Cu4 O2\n1.0\n4.287813 0.000000 0.000000\n0.000000 4.287813 0.000000\n0.000000 0.000000 4.287813\nCu O\n4 2\ndirect\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Cu-O",
"density": 6.028164790035252,
"density_atomic": 0.07611035373742968,
"volume": 78.83290124625067,
"volume_molar": 7.9123804637350155,
"formula_full": "Cu4 O2",
"formula_reduced": "Cu2O",
"formula_anonymous": "AB2",
"energy": -30.15970065,
"energy_per_atom": -5.026616775,
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"energy_uncorrected": -28.78570065,
"band_gap": 0.5126999999999997,
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"updated_at": "2021-11-28T01:36:29.965000Z",
"spacegroup": 224
},
{
"id": "mp-1018732",
"created_at": "2022-09-04T14:43:54.190287Z",
"structure_string": "Ho2 Te4\n1.0\n4.438103 0.000000 0.000000\n0.000000 4.438103 0.000000\n0.000000 0.000000 8.873970\nHo Te\n2 4\ndirect\n0.000000 0.500000 0.728778 Ho\n0.500000 0.000000 0.271222 Ho\n0.000000 0.500000 0.372287 Te\n0.500000 0.000000 0.627713 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 6,
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"elements": [
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"Te"
],
"chemical_system": "Ho-Te",
"density": 7.982711014655615,
"density_atomic": 0.0343272126086531,
"volume": 174.78844170666912,
"volume_molar": 17.543343319643604,
"formula_full": "Ho2 Te4",
"formula_reduced": "HoTe2",
"formula_anonymous": "AB2",
"energy": -30.15972228,
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"updated_at": "2021-11-28T01:36:09.137000Z",
"spacegroup": 129
},
{
"id": "mp-676682",
"created_at": "2022-09-04T14:45:03.236348Z",
"structure_string": "In4 As2 Se2\n1.0\n-3.186213 3.198315 6.432959\n3.186213 -3.198315 6.432959\n3.186213 3.198315 -6.432959\nIn As Se\n4 2 2\ndirect\n0.750000 0.492920 0.742920 In\n0.250000 0.007080 0.757080 In\n0.487337 0.750000 0.237337 In\n0.012663 0.250000 0.262663 In\n0.121970 0.371970 0.750000 As\n0.378030 0.128030 0.250000 As\n0.626996 0.876996 0.750000 Se\n0.873004 0.623004 0.250000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"In",
"As",
"Se"
],
"chemical_system": "As-In-Se",
"density": 4.8573296344067725,
"density_atomic": 0.03050866274322287,
"volume": 262.22060492563224,
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"formula_full": "In4 As2 Se2",
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"formula_anonymous": "ABC2",
"energy": -30.15976974,
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"spacegroup": 24
},
{
"id": "mp-1028236",
"created_at": "2022-09-04T14:46:52.266652Z",
"structure_string": "Mg14 Al1 Bi1\n1.0\n6.426446 0.000000 -0.000000\n-3.213223 5.565465 0.000000\n-0.000000 -0.000000 10.376746\nMg Al Bi\n14 1 1\ndirect\n0.166162 0.833080 0.125000 Mg\n0.166046 0.833022 0.625000 Mg\n0.666920 0.333838 0.125000 Mg\n0.666978 0.333954 0.625000 Mg\n0.666920 0.833080 0.125000 Mg\n0.666978 0.833022 0.625000 Mg\n0.335126 0.164874 0.369370 Mg\n0.335126 0.164874 0.880630 Mg\n0.335126 0.670253 0.369370 Mg\n0.335126 0.670253 0.880630 Mg\n0.829747 0.164874 0.369370 Mg\n0.829747 0.164874 0.880630 Mg\n0.833333 0.666667 0.375682 Mg\n0.833333 0.666667 0.874318 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Bi\n",
"nsites": 16,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Bi-Mg",
"density": 2.5781781221047377,
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"formula_full": "Mg14 Al1 Bi1",
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"updated_at": "2021-11-28T01:37:43.276000Z",
"spacegroup": 187
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{
"id": "mp-13459",
"created_at": "2022-09-04T14:39:58.233006Z",
"structure_string": "Na4 Cd4 Sb4\n1.0\n4.789859 0.000000 0.000000\n0.000000 8.086287 0.000000\n0.000000 0.000000 8.628933\nNa Cd Sb\n4 4 4\ndirect\n0.750000 0.484820 0.678319 Na\n0.250000 0.515180 0.321681 Na\n0.750000 0.984820 0.821681 Na\n0.250000 0.015180 0.178319 Na\n0.750000 0.350234 0.076424 Cd\n0.250000 0.649766 0.923576 Cd\n0.750000 0.850234 0.423576 Cd\n0.250000 0.149766 0.576424 Cd\n0.750000 0.723119 0.106153 Sb\n0.250000 0.276881 0.893847 Sb\n0.750000 0.223119 0.393847 Sb\n0.250000 0.776881 0.606153 Sb\n",
"nsites": 12,
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"density": 5.110752239734098,
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"volume": 334.2173392530305,
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"formula_full": "Na4 Cd4 Sb4",
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},
{
"id": "mp-1026436",
"created_at": "2022-09-04T14:41:01.393237Z",
"structure_string": "Ba1 Mg14 Ti1\n1.0\n6.595434 0.000000 0.000000\n-3.297717 5.711812 0.000000\n0.000000 -0.000000 10.404638\nBa Mg Ti\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ba\n0.164462 0.832231 0.125000 Mg\n0.181165 0.840582 0.625000 Mg\n0.667769 0.335538 0.125000 Mg\n0.659418 0.318835 0.625000 Mg\n0.667769 0.832231 0.125000 Mg\n0.659418 0.840582 0.625000 Mg\n0.336852 0.163148 0.357647 Mg\n0.336852 0.163148 0.892353 Mg\n0.336852 0.673704 0.357647 Mg\n0.336852 0.673704 0.892353 Mg\n0.826296 0.163148 0.357647 Mg\n0.826296 0.163148 0.892353 Mg\n0.833333 0.666667 0.380707 Mg\n0.833333 0.666667 0.869293 Mg\n0.166667 0.333333 0.125000 Ti\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.2261160810497853,
"density_atomic": 0.0408202560565571,
"volume": 391.96226446575326,
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"formula_full": "Ba1 Mg14 Ti1",
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{
"id": "mp-997000",
"created_at": "2022-09-04T14:41:31.931852Z",
"structure_string": "Ag2 Hg2 O4\n1.0\n4.067500 0.000000 0.000000\n-0.050327 5.459148 0.000000\n-0.529664 -0.224100 5.915820\nAg Hg O\n2 2 4\ndirect\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.701770 0.716380 0.790780 O\n0.660870 0.788110 0.293470 O\n0.298230 0.283620 0.209220 O\n0.339130 0.211890 0.706530 O\n",
"nsites": 8,
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"formula_full": "Ag2 Hg2 O4",
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"energy": -30.16385799,
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}
]
}