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{
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"results": [
{
"id": "mp-554994",
"created_at": "2022-09-04T14:46:39.788443Z",
"structure_string": "Ta2 Tl3 Cu3 S8\n1.0\n2.792253 9.915828 0.000000\n-2.792253 9.915828 0.000000\n0.000000 0.833056 7.395494\nTa Tl Cu S\n2 3 3 8\ndirect\n0.859013 0.400695 0.310273 Ta\n0.599305 0.140987 0.689727 Ta\n0.322101 0.311599 0.212213 Tl\n0.688401 0.677899 0.787787 Tl\n0.987807 0.012193 0.000000 Tl\n0.731593 0.268407 0.500000 Cu\n0.354761 0.896176 0.319666 Cu\n0.103824 0.645239 0.680334 Cu\n0.262404 0.306186 0.628388 S\n0.055368 0.131997 0.559858 S\n0.693814 0.737596 0.371612 S\n0.147644 0.179454 0.073973 S\n0.868003 0.944632 0.440142 S\n0.456704 0.465114 0.752889 S\n0.534886 0.543296 0.247111 S\n0.820546 0.852356 0.926027 S\n",
"nsites": 16,
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"elements": [
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"Tl",
"Cu",
"S"
],
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"density": 5.766734454878364,
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"volume": 409.5254873568331,
"volume_molar": 15.413875810440308,
"formula_full": "Ta2 Tl3 Cu3 S8",
"formula_reduced": "Ta2Tl3Cu3S8",
"formula_anonymous": "A2B3C3D8",
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"updated_at": "2021-11-28T01:37:41.855000Z",
"spacegroup": 5
},
{
"id": "mp-1105786",
"created_at": "2022-09-04T14:43:03.432958Z",
"structure_string": "Dy14 Rh6\n1.0\n4.900126 -8.487268 0.000000\n4.900126 8.487268 0.000000\n0.000000 0.000000 6.154417\nDy Rh\n14 6\ndirect\n0.666667 0.333333 0.535006 Dy\n0.333333 0.666667 0.035006 Dy\n0.875463 0.750925 0.742273 Dy\n0.249075 0.124537 0.742273 Dy\n0.875463 0.124537 0.742273 Dy\n0.124537 0.249075 0.242273 Dy\n0.750925 0.875463 0.242273 Dy\n0.124537 0.875463 0.242273 Dy\n0.459329 0.918659 0.547280 Dy\n0.081341 0.540671 0.547280 Dy\n0.459329 0.540671 0.547280 Dy\n0.540671 0.081341 0.047280 Dy\n0.918659 0.459329 0.047280 Dy\n0.540671 0.459329 0.047280 Dy\n0.189608 0.379215 0.812351 Rh\n0.620785 0.810392 0.812351 Rh\n0.189608 0.810392 0.812351 Rh\n0.810392 0.620785 0.312351 Rh\n0.379215 0.189608 0.312351 Rh\n0.810392 0.189608 0.312351 Rh\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Dy",
"Rh"
],
"chemical_system": "Dy-Rh",
"density": 9.38253789363904,
"density_atomic": 0.039069505776662364,
"volume": 511.9081903499974,
"volume_molar": 15.413915892422791,
"formula_full": "Dy14 Rh6",
"formula_reduced": "Dy7Rh3",
"formula_anonymous": "A3B7",
"energy": -121.01536833,
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"band_gap": 0.0,
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"total_magnetization": 0.0002537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.071000Z",
"spacegroup": 186
},
{
"id": "mp-1207157",
"created_at": "2022-09-04T14:45:16.007195Z",
"structure_string": "Ce2 In8 Ir1\n1.0\n4.757370 0.000000 0.000000\n0.000000 4.757370 0.000000\n0.000000 0.000000 12.440277\nCe In Ir\n2 8 1\ndirect\n0.000000 0.000000 0.303305 Ce\n0.000000 0.000000 0.696695 Ce\n0.000000 0.500000 0.120623 In\n0.000000 0.500000 0.879377 In\n0.500000 0.000000 0.120623 In\n0.500000 0.000000 0.879377 In\n0.500000 0.500000 0.307174 In\n0.500000 0.500000 0.692826 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ce",
"In",
"Ir"
],
"chemical_system": "Ce-In-Ir",
"density": 8.203706834441812,
"density_atomic": 0.03906868335113195,
"volume": 281.55543152393676,
"volume_molar": 15.414240367088079,
"formula_full": "Ce2 In8 Ir1",
"formula_reduced": "Ce2In8Ir",
"formula_anonymous": "AB2C8",
"energy": -46.92637538,
"energy_per_atom": -4.266034125454546,
"energy_above_hull": null,
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"energy_uncorrected": -46.92637538,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.537761,
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"updated_at": "2021-11-28T01:36:59.217000Z",
"spacegroup": 123
},
{
"id": "mp-568386",
"created_at": "2022-09-04T14:43:22.118930Z",
"structure_string": "Ag40 Te16 Br12\n1.0\n7.826930 -7.990400 0.000000\n7.826930 7.990400 0.000000\n0.000000 0.000000 13.915231\nAg Te Br\n40 16 12\ndirect\n0.881893 0.934111 0.216439 Ag\n0.152170 0.647345 0.358573 Ag\n0.825022 0.365058 0.098130 Ag\n0.174978 0.634942 0.598130 Ag\n0.313500 0.401874 0.340273 Ag\n0.886100 0.357865 0.359748 Ag\n0.352655 0.847830 0.358573 Ag\n0.604556 0.147741 0.631883 Ag\n0.642135 0.113900 0.359748 Ag\n0.852259 0.395444 0.631883 Ag\n0.357625 0.400616 0.124919 Ag\n0.625839 0.374161 0.737974 Ag\n0.598126 0.686500 0.340273 Ag\n0.798104 0.988392 0.552873 Ag\n0.634942 0.174978 0.098130 Ag\n0.025780 0.163587 0.908094 Ag\n0.400616 0.357625 0.624919 Ag\n0.988392 0.798104 0.052873 Ag\n0.357865 0.886100 0.859748 Ag\n0.599384 0.642375 0.124919 Ag\n0.647345 0.152170 0.858573 Ag\n0.147741 0.604556 0.131883 Ag\n0.163587 0.025780 0.408094 Ag\n0.836413 0.974220 0.908094 Ag\n0.934111 0.881893 0.716439 Ag\n0.365058 0.825022 0.598130 Ag\n0.401874 0.313500 0.840273 Ag\n0.201896 0.011608 0.052873 Ag\n0.974220 0.836413 0.408094 Ag\n0.065889 0.118107 0.216439 Ag\n0.146042 0.853958 0.219881 Ag\n0.113900 0.642135 0.859748 Ag\n0.118107 0.065889 0.716439 Ag\n0.395444 0.852259 0.131883 Ag\n0.642375 0.599384 0.624919 Ag\n0.011608 0.201896 0.552873 Ag\n0.374161 0.625839 0.237974 Ag\n0.853958 0.146042 0.719881 Ag\n0.847830 0.352655 0.858573 Ag\n0.686500 0.598126 0.840273 Ag\n0.630626 0.369374 0.538025 Te\n0.891066 0.108934 0.392197 Te\n0.369374 0.630626 0.038025 Te\n0.291849 0.524504 0.751732 Te\n0.049404 0.308592 0.739839 Te\n0.308592 0.049404 0.239839 Te\n0.691408 0.950596 0.739839 Te\n0.524504 0.291849 0.251732 Te\n0.119050 0.880950 0.572704 Te\n0.619112 0.380888 0.938775 Te\n0.950596 0.691408 0.239839 Te\n0.108934 0.891066 0.892197 Te\n0.880950 0.119050 0.072704 Te\n0.708151 0.475496 0.251732 Te\n0.475496 0.708151 0.751732 Te\n0.380888 0.619112 0.438775 Te\n0.505581 0.005141 0.991201 Br\n0.102793 0.362899 0.238343 Br\n0.251478 0.252536 0.990612 Br\n0.005141 0.505581 0.491201 Br\n0.637101 0.897207 0.238343 Br\n0.748522 0.747464 0.490612 Br\n0.747464 0.748522 0.990612 Br\n0.362899 0.102793 0.738343 Br\n0.252536 0.251478 0.490612 Br\n0.494419 0.994859 0.491201 Br\n0.897207 0.637101 0.738343 Br\n0.994859 0.494419 0.991201 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Br"
],
"chemical_system": "Ag-Br-Te",
"density": 6.979004698072393,
"density_atomic": 0.039068660954011014,
"volume": 1740.52548358504,
"volume_molar": 15.414249203700265,
"formula_full": "Ag40 Te16 Br12",
"formula_reduced": "Ag10Te4Br3",
"formula_anonymous": "A3B4C10",
"energy": -208.42958106,
"energy_per_atom": -3.0651408979411765,
"energy_above_hull": null,
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"energy_uncorrected": -195.26958106,
"band_gap": 0.774,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.097000Z",
"spacegroup": 36
},
{
"id": "mp-1100159",
"created_at": "2022-09-04T14:39:16.796810Z",
"structure_string": "Sr1 Hf1 Mg6\n1.0\n3.325847 -5.766906 0.000000\n3.325847 5.766906 0.000000\n0.000000 0.000000 5.338137\nSr Hf Mg\n1 1 6\ndirect\n0.665345 0.334655 0.500000 Sr\n0.844038 0.155962 0.000000 Hf\n0.151770 0.323788 0.500000 Mg\n0.676212 0.848230 0.500000 Mg\n0.166206 0.833794 0.500000 Mg\n0.324003 0.162714 0.000000 Mg\n0.837286 0.675997 0.000000 Mg\n0.335141 0.664859 0.000000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"Mg"
],
"chemical_system": "Hf-Mg-Sr",
"density": 3.3405518123257263,
"density_atomic": 0.03906835604573623,
"volume": 204.76930205700552,
"volume_molar": 15.414369503928059,
"formula_full": "Sr1 Hf1 Mg6",
"formula_reduced": "SrHfMg6",
"formula_anonymous": "ABC6",
"energy": -19.64487248,
"energy_per_atom": -2.45560906,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:38.194000Z",
"spacegroup": 38
},
{
"id": "mp-1204948",
"created_at": "2022-09-04T14:45:31.660434Z",
"structure_string": "La22 Hg90\n1.0\n0.000000 11.275194 11.275194\n11.275194 0.000000 11.275194\n11.275194 11.275194 0.000000\nLa Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 La\n0.014988 0.330130 0.639894 La\n0.014988 0.014988 0.639894 La\n0.330130 0.014988 0.639894 La\n0.014988 0.639894 0.330130 La\n0.330130 0.639894 0.014988 La\n0.014988 0.639894 0.014988 La\n0.639894 0.014988 0.014988 La\n0.639894 0.330130 0.014988 La\n0.639894 0.014988 0.330130 La\n0.330130 0.014988 0.014988 La\n0.014988 0.014988 0.330130 La\n0.014988 0.330130 0.014988 La\n0.250000 0.250000 0.250000 La\n0.406158 0.406158 0.781526 La\n0.406158 0.781526 0.406158 La\n0.781526 0.406158 0.406158 La\n0.406158 0.406158 0.406158 La\n0.661640 0.661640 0.015080 La\n0.661640 0.015080 0.661640 La\n0.015080 0.661640 0.661640 La\n0.661640 0.661640 0.661640 La\n0.083093 0.083093 0.750721 Hg\n0.083093 0.750721 0.083093 Hg\n0.750721 0.083093 0.083093 Hg\n0.083093 0.083093 0.083093 Hg\n0.914522 0.914522 0.256434 Hg\n0.914522 0.256434 0.914522 Hg\n0.256434 0.914522 0.914522 Hg\n0.914522 0.914522 0.914522 Hg\n0.154612 0.154612 0.845388 Hg\n0.845388 0.154612 0.845388 Hg\n0.154612 0.845388 0.845388 Hg\n0.845388 0.845388 0.154612 Hg\n0.154612 0.845388 0.154612 Hg\n0.845388 0.154612 0.154612 Hg\n0.391780 0.199660 0.016780 Hg\n0.391780 0.391780 0.016780 Hg\n0.199660 0.391780 0.016780 Hg\n0.391780 0.016780 0.199660 Hg\n0.199660 0.016780 0.391780 Hg\n0.391780 0.016780 0.391780 Hg\n0.016780 0.391780 0.391780 Hg\n0.016780 0.199660 0.391780 Hg\n0.016780 0.391780 0.199660 Hg\n0.199660 0.391780 0.391780 Hg\n0.391780 0.391780 0.199660 Hg\n0.391780 0.199660 0.391780 Hg\n0.162672 0.162672 0.511984 Hg\n0.162672 0.511984 0.162672 Hg\n0.511984 0.162672 0.162672 Hg\n0.162672 0.162672 0.162672 Hg\n0.259181 0.615521 0.866117 Hg\n0.259181 0.259181 0.866117 Hg\n0.615521 0.259181 0.866117 Hg\n0.259181 0.866117 0.615521 Hg\n0.615521 0.866117 0.259181 Hg\n0.259181 0.866117 0.259181 Hg\n0.866117 0.259181 0.259181 Hg\n0.866117 0.615521 0.259181 Hg\n0.866117 0.259181 0.615521 Hg\n0.615521 0.259181 0.259181 Hg\n0.259181 0.259181 0.615521 Hg\n0.259181 0.615521 0.259181 Hg\n0.500000 0.500000 0.500000 Hg\n0.641706 0.450068 0.266519 Hg\n0.641706 0.641706 0.266519 Hg\n0.450068 0.641706 0.266519 Hg\n0.641706 0.266519 0.450068 Hg\n0.450068 0.266519 0.641706 Hg\n0.641706 0.266519 0.641706 Hg\n0.266519 0.641706 0.641706 Hg\n0.266519 0.450068 0.641706 Hg\n0.266519 0.641706 0.450068 Hg\n0.450068 0.641706 0.641706 Hg\n0.641706 0.641706 0.450068 Hg\n0.641706 0.450068 0.641706 Hg\n0.511539 0.836951 0.139971 Hg\n0.511539 0.511539 0.139971 Hg\n0.836951 0.511539 0.139971 Hg\n0.511539 0.139971 0.836951 Hg\n0.836951 0.139971 0.511539 Hg\n0.511539 0.139971 0.511539 Hg\n0.139971 0.511539 0.511539 Hg\n0.139971 0.836951 0.511539 Hg\n0.139971 0.511539 0.836951 Hg\n0.836951 0.511539 0.511539 Hg\n0.511539 0.511539 0.836951 Hg\n0.511539 0.836951 0.511539 Hg\n0.750000 0.750000 0.750000 Hg\n0.828302 0.828302 0.515095 Hg\n0.828302 0.515095 0.828302 Hg\n0.515095 0.828302 0.828302 Hg\n0.828302 0.828302 0.828302 Hg\n0.911386 0.911386 0.588614 Hg\n0.588614 0.911386 0.588614 Hg\n0.911386 0.588614 0.588614 Hg\n0.588614 0.588614 0.911386 Hg\n0.911386 0.588614 0.911386 Hg\n0.588614 0.911386 0.911386 Hg\n0.763940 0.067379 0.404742 Hg\n0.763940 0.763940 0.404742 Hg\n0.067379 0.763940 0.404742 Hg\n0.763940 0.404742 0.067379 Hg\n0.067379 0.404742 0.763940 Hg\n0.763940 0.404742 0.763940 Hg\n0.404742 0.763940 0.763940 Hg\n0.404742 0.067379 0.763940 Hg\n0.404742 0.763940 0.067379 Hg\n0.067379 0.763940 0.763940 Hg\n0.763940 0.763940 0.067379 Hg\n0.763940 0.067379 0.763940 Hg\n",
"nsites": 112,
"nelements": 2,
"elements": [
"La",
"Hg"
],
"chemical_system": "Hg-La",
"density": 12.226864829722372,
"density_atomic": 0.03906753031891314,
"volume": 2866.8308205235903,
"volume_molar": 15.414695300267283,
"formula_full": "La22 Hg90",
"formula_reduced": "La11Hg45",
"formula_anonymous": "A11B45",
"energy": -174.00544946,
"energy_per_atom": -1.5536200844642856,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:59.908000Z",
"spacegroup": 216
},
{
"id": "mp-1110676",
"created_at": "2022-09-04T14:45:34.508887Z",
"structure_string": "Rb2 Cu1 Mo1 Cl6\n1.0\n0.000000 5.039488 5.039488\n5.039488 0.000000 5.039488\n5.039488 5.039488 0.000000\nRb Cu Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Mo\n0.753344 0.246656 0.246656 Cl\n0.246656 0.246656 0.753344 Cl\n0.246656 0.753344 0.753344 Cl\n0.246656 0.753344 0.246656 Cl\n0.753344 0.246656 0.753344 Cl\n0.753344 0.753344 0.246656 Cl\n",
"nsites": 10,
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"elements": [
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"Cu",
"Mo",
"Cl"
],
"chemical_system": "Cl-Cu-Mo-Rb",
"density": 3.5234760490556987,
"density_atomic": 0.039067062573295834,
"volume": 255.97010221176618,
"volume_molar": 15.414879858708431,
"formula_full": "Rb2 Cu1 Mo1 Cl6",
"formula_reduced": "Rb2CuMoCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.55348716,
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"band_gap": 0.8542000000000001,
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"updated_at": "2021-11-28T01:37:06.363000Z",
"spacegroup": 225
},
{
"id": "mp-1106144",
"created_at": "2022-09-04T14:42:22.758829Z",
"structure_string": "Ce14 Rh6\n1.0\n0.000000 0.000000 -6.137048\n-4.906683 -8.500478 0.000000\n-4.906683 8.500478 0.000000\nCe Rh\n14 6\ndirect\n0.441552 0.333246 0.666754 Ce\n0.941552 0.666754 0.333246 Ce\n0.245678 0.128445 0.871555 Ce\n0.245557 0.743153 0.871632 Ce\n0.245557 0.128368 0.256847 Ce\n0.745678 0.871555 0.128445 Ce\n0.745557 0.256847 0.128368 Ce\n0.745557 0.871632 0.743153 Ce\n0.457888 0.538590 0.461410 Ce\n0.458190 0.922983 0.461516 Ce\n0.458190 0.538484 0.077017 Ce\n0.957888 0.461410 0.538590 Ce\n0.958190 0.077017 0.538484 Ce\n0.958190 0.461516 0.922983 Ce\n0.202018 0.814087 0.185913 Rh\n0.202185 0.371899 0.186011 Rh\n0.202185 0.813989 0.628101 Rh\n0.702018 0.185913 0.814087 Rh\n0.702185 0.628101 0.813989 Rh\n0.702185 0.186011 0.371899 Rh\n",
"nsites": 20,
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"elements": [
"Ce",
"Rh"
],
"chemical_system": "Ce-Rh",
"density": 8.3654474170669,
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"volume": 511.9421221572597,
"volume_molar": 15.414937603020665,
"formula_full": "Ce14 Rh6",
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"formula_anonymous": "A3B7",
"energy": -136.32221039,
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