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{
"id": "mp-1388646",
"created_at": "2022-09-04T14:39:05.498720Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.202381 -0.012977 -2.985318\n-3.461326 4.908785 -0.019634\n-0.008244 0.009214 5.989486\nZn Fe O\n2 4 8\ndirect\n0.254517 0.127346 0.881605 Zn\n0.745481 0.872657 0.118424 Zn\n0.500029 0.000058 0.499989 Fe\n0.500034 0.499972 0.499997 Fe\n0.999994 0.499998 0.999994 Fe\n0.999920 0.499959 0.499955 Fe\n0.017976 0.735092 0.252311 O\n0.476156 0.738306 0.715777 O\n0.472689 0.736095 0.255419 O\n0.982195 0.717112 0.748729 O\n0.527296 0.263893 0.744567 O\n0.523909 0.261726 0.284317 O\n0.017798 0.282876 0.251252 O\n0.982009 0.264909 0.747666 O\n",
"nsites": 14,
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],
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"density": 5.244923546966088,
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"formula_full": "Zn2 Fe4 O8",
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"updated_at": "2021-11-28T01:34:24.458000Z",
"spacegroup": 166
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{
"id": "mp-1097392",
"created_at": "2022-09-04T14:39:05.542122Z",
"structure_string": "Hf2 Mn1 Tc1\n1.0\n-4.649635 5.654562 8.002524\n4.649635 -5.654562 8.002524\n4.649635 5.654562 -8.002524\nHf Mn Tc\n2 1 1\ndirect\n0.000000 0.260259 0.260259 Hf\n0.000000 0.739741 0.739741 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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"Mn",
"Tc"
],
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"density": 1.0061081565427166,
"density_atomic": 0.004752861758856319,
"volume": 841.5982208080296,
"volume_molar": 126.70557372678789,
"formula_full": "Hf2 Mn1 Tc1",
"formula_reduced": "Hf2MnTc",
"formula_anonymous": "ABC2",
"energy": -25.10938888,
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"band_gap": 0.0381,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.635000Z",
"spacegroup": 71
},
{
"id": "mp-1179324",
"created_at": "2022-09-04T14:39:05.633674Z",
"structure_string": "Ti6 V4 O18\n1.0\n2.710372 9.288198 0.000000\n-2.710372 9.288198 0.000000\n0.000000 1.245984 6.800675\nTi V O\n6 4 18\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.117938 0.278988 0.464547 Ti\n0.721012 0.882062 0.035453 Ti\n0.882062 0.721012 0.535453 Ti\n0.278988 0.117938 0.964547 Ti\n0.610767 0.535225 0.610881 V\n0.464775 0.389233 0.889119 V\n0.389233 0.464775 0.389119 V\n0.535225 0.610767 0.110881 V\n0.959656 0.223573 0.512502 O\n0.776427 0.040344 0.987498 O\n0.040344 0.776427 0.487498 O\n0.223573 0.959656 0.012502 O\n0.793770 0.591661 0.564241 O\n0.408339 0.206230 0.935759 O\n0.206230 0.408339 0.435759 O\n0.591661 0.793770 0.064241 O\n0.613462 0.300624 0.612762 O\n0.699376 0.386538 0.887238 O\n0.386538 0.699376 0.387238 O\n0.300624 0.613462 0.112762 O\n0.906599 0.702129 0.808344 O\n0.297871 0.093401 0.691656 O\n0.093401 0.297871 0.191656 O\n0.702129 0.906599 0.308344 O\n0.185383 0.814617 0.750000 O\n0.814617 0.185383 0.250000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"V",
"O"
],
"chemical_system": "O-Ti-V",
"density": 3.7776377534605126,
"density_atomic": 0.08177407646861103,
"volume": 342.40680187623764,
"volume_molar": 7.364364136000483,
"formula_full": "Ti6 V4 O18",
"formula_reduced": "Ti3V2O9",
"formula_anonymous": "A2B3C9",
"energy": -254.38598161,
"energy_per_atom": -9.085213628928571,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -235.21998161,
"band_gap": 1.5774,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.454000Z",
"spacegroup": 15
},
{
"id": "mp-23007",
"created_at": "2022-09-04T14:39:05.660084Z",
"structure_string": "Sb4 S4 I4\n1.0\n3.675182 0.000000 0.000000\n0.000000 12.236944 0.000000\n0.000000 0.000000 16.135263\nSb S I\n4 4 4\ndirect\n0.250000 0.312839 0.364010 Sb\n0.750000 0.812839 0.135990 Sb\n0.750000 0.687161 0.635990 Sb\n0.250000 0.187161 0.864010 Sb\n0.250000 0.928835 0.075815 S\n0.750000 0.071165 0.924185 S\n0.250000 0.571165 0.575815 S\n0.750000 0.428835 0.424185 S\n0.750000 0.317477 0.212078 I\n0.250000 0.682523 0.787922 I\n0.250000 0.817477 0.287922 I\n0.750000 0.182523 0.712078 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"S",
"I"
],
"chemical_system": "I-S-Sb",
"density": 2.5696218854007005,
"density_atomic": 0.01653687234817988,
"volume": 725.6511235826752,
"volume_molar": 36.41644340722521,
"formula_full": "Sb4 S4 I4",
"formula_reduced": "SbSI",
"formula_anonymous": "ABC",
"energy": -43.21759772,
"energy_per_atom": -3.601466476666667,
"energy_above_hull": null,
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"decomposes_to": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.787000Z",
"spacegroup": 62
},
{
"id": "mp-1233269",
"created_at": "2022-09-04T14:39:05.494613Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n4.982862 -0.118641 0.274295\n-1.985673 -6.512673 0.312995\n-0.156315 0.235110 -8.566573\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.903921 0.884155 0.648606 Mg\n0.025013 0.159412 0.383922 Cu\n0.381190 0.723795 0.835119 P\n0.600401 0.261655 0.188680 P\n0.993257 0.663178 0.292603 P\n0.004501 0.328702 0.724360 P\n0.499140 0.493357 0.508654 Ru\n0.990646 0.992110 0.011229 Ru\n0.108102 0.843899 0.199920 O\n0.879287 0.132945 0.803358 O\n0.499913 0.741313 0.671726 O\n0.500887 0.247214 0.355129 O\n0.231282 0.484815 0.848525 O\n0.758884 0.498126 0.173881 O\n0.149428 0.837241 0.830714 O\n0.823538 0.137673 0.181917 O\n0.207570 0.556531 0.347931 O\n0.801776 0.441950 0.667145 O\n0.599128 0.785413 0.972472 O\n0.376968 0.201715 0.052095 O\n0.178756 0.256328 0.596058 O\n0.833633 0.726623 0.432517 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Cu-Mg-O-P-Ru",
"density": 3.793087881251875,
"density_atomic": 0.07878238134541792,
"volume": 279.250253981813,
"volume_molar": 7.644019712473766,
"formula_full": "Mg1 Cu1 P4 Ru2 O14",
"formula_reduced": "MgCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -162.08171932,
"energy_per_atom": -7.367350878181818,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.115000Z",
"spacegroup": 1
},
{
"id": "mp-676880",
"created_at": "2022-09-04T14:39:05.497769Z",
"structure_string": "Ce10 U1 S16\n1.0\n8.487559 0.000000 0.000000\n0.000000 8.487559 0.000000\n0.000000 0.000000 8.466998\nCe U S\n10 1 16\ndirect\n0.875178 0.755329 0.862306 Ce\n0.244671 0.875178 0.137694 Ce\n0.500000 0.000000 0.753372 Ce\n0.124822 0.244671 0.862306 Ce\n0.755329 0.124822 0.137694 Ce\n0.366477 0.245523 0.380341 Ce\n0.754477 0.366477 0.619659 Ce\n0.000000 0.500000 0.246628 Ce\n0.245523 0.633523 0.619659 Ce\n0.633523 0.754477 0.380341 Ce\n0.500000 0.500000 0.000000 U\n0.332653 0.921497 0.455679 S\n0.569224 0.819606 0.051890 S\n0.921063 0.818503 0.186783 S\n0.430776 0.180394 0.051890 S\n0.078937 0.181497 0.186783 S\n0.181497 0.921063 0.813217 S\n0.667347 0.078503 0.455679 S\n0.818503 0.078937 0.813217 S\n0.819606 0.430776 0.948110 S\n0.078503 0.332653 0.544321 S\n0.426048 0.328172 0.704580 S\n0.921497 0.667347 0.544321 S\n0.573952 0.671828 0.704580 S\n0.180394 0.569224 0.948110 S\n0.671828 0.426048 0.295420 S\n0.328172 0.573952 0.295420 S\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Ce",
"U",
"S"
],
"chemical_system": "Ce-S-U",
"density": 5.859256204902534,
"density_atomic": 0.04426583842931225,
"volume": 609.9511713330829,
"volume_molar": 13.604488187017417,
"formula_full": "Ce10 U1 S16",
"formula_reduced": "Ce10US16",
"formula_anonymous": "AB10C16",
"energy": -197.58299678,
"energy_per_atom": -7.317888769629629,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:31.474000Z",
"spacegroup": 81
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{
"id": "mp-997039",
"created_at": "2022-09-04T14:39:05.501139Z",
"structure_string": "Ag1 Pd1 O2\n1.0\n3.054430 0.000000 0.000000\n0.000000 3.407440 0.000000\n0.000000 0.000000 5.496320\nAg Pd O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.244620 O\n0.500000 0.000000 0.755380 O\n",
"nsites": 4,
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"elements": [
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"density": 7.149245035556582,
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"volume": 57.20452761959014,
"volume_molar": 8.612342935861989,
"formula_full": "Ag1 Pd1 O2",
"formula_reduced": "AgPdO2",
"formula_anonymous": "ABC2",
"energy": -20.49142368,
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"updated_at": "2021-11-28T01:34:41.767000Z",
"spacegroup": 47
},
{
"id": "mp-1225456",
"created_at": "2022-09-04T14:39:05.511453Z",
"structure_string": "Er1 Ti1 Fe11 N1\n1.0\n0.000000 0.000000 4.777524\n-4.309147 4.273705 2.388762\n-4.309147 -4.273705 -2.388762\nEr Ti Fe N\n1 1 11 1\ndirect\n0.006732 0.993268 0.006732 Er\n0.635015 0.364985 0.635015 Ti\n0.725829 0.774171 0.225829 Fe\n0.277445 0.222555 0.777445 Fe\n0.497388 0.780001 0.774777 Fe\n0.497388 0.225223 0.219999 Fe\n0.499961 0.997472 0.498579 Fe\n0.001146 0.997472 0.498579 Fe\n0.499961 0.501421 0.002528 Fe\n0.001146 0.501421 0.002528 Fe\n0.356984 0.643016 0.356984 Fe\n0.999822 0.359121 0.358764 Fe\n0.999822 0.641236 0.640879 Fe\n0.501361 0.998639 0.001361 N\n",
"nsites": 14,
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"elements": [
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"N"
],
"chemical_system": "Er-Fe-N-Ti",
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"volume": 175.96598449502022,
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"formula_full": "Er1 Ti1 Fe11 N1",
"formula_reduced": "ErTiFe11N",
"formula_anonymous": "ABCD11",
"energy": -116.92269016,
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"updated_at": "2021-11-28T01:34:39.873000Z",
"spacegroup": 44
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{
"id": "mp-867173",
"created_at": "2022-09-04T14:39:05.512938Z",
"structure_string": "Sr1 In1 Hg2\n1.0\n0.000000 3.823966 3.823966\n3.823966 0.000000 3.823966\n3.823966 3.823966 0.000000\nSr In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"In",
"Hg"
],
"chemical_system": "Hg-In-Sr",
"density": 8.96270737489626,
"density_atomic": 0.03576744591511047,
"volume": 111.83353738741918,
"volume_molar": 16.836932595894023,
"formula_full": "Sr1 In1 Hg2",
"formula_reduced": "SrInHg2",
"formula_anonymous": "ABC2",
"energy": -6.68346405,
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"updated_at": "2021-11-28T01:34:43.738000Z",
"spacegroup": 225
},
{
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}