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{
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{
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{
"id": "mp-1102759",
"created_at": "2022-09-04T14:48:30.722486Z",
"structure_string": "Ho4 Mn8\n1.0\n-2.532312 -4.409799 0.000000\n-2.532312 4.409799 0.000000\n0.000000 0.000000 -8.414169\nHo Mn\n4 8\ndirect\n0.666601 0.333399 0.562972 Ho\n0.333399 0.666601 0.437028 Ho\n0.333399 0.666601 0.062972 Ho\n0.666601 0.333399 0.937028 Ho\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.168657 0.336997 0.750000 Mn\n0.168387 0.831613 0.750000 Mn\n0.663003 0.831343 0.750000 Mn\n0.831343 0.663003 0.250000 Mn\n0.831613 0.168387 0.250000 Mn\n0.336997 0.168657 0.250000 Mn\n",
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{
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"created_at": "2022-09-04T14:48:30.741246Z",
"structure_string": "Tl1 In5 S8\n1.0\n1.954445 9.698073 0.000000\n-1.954445 9.698073 0.000000\n0.000000 2.051064 9.125580\nTl In S\n1 5 8\ndirect\n0.469873 0.469873 0.480099 Tl\n0.711137 0.711137 0.662626 In\n0.286349 0.286349 0.336278 In\n0.354334 0.354334 0.910683 In\n0.645232 0.645232 0.089985 In\n0.000651 0.000651 0.999393 In\n0.237290 0.237290 0.847620 S\n0.762911 0.762911 0.152319 S\n0.584797 0.584797 0.874390 S\n0.415344 0.415344 0.126496 S\n0.167313 0.167313 0.521731 S\n0.835055 0.835055 0.477845 S\n0.929269 0.929269 0.785864 S\n0.070464 0.070464 0.214563 S\n",
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{
"id": "mp-1028133",
"created_at": "2022-09-04T14:48:30.752434Z",
"structure_string": "Mg14 Mn1 Zn1\n1.0\n6.259045 0.000000 -0.000000\n-3.129522 5.420491 0.000000\n0.000000 0.000000 10.141684\nMg Mn Zn\n14 1 1\ndirect\n0.167538 0.833769 0.125000 Mg\n0.165134 0.832566 0.625000 Mg\n0.666231 0.332462 0.125000 Mg\n0.667434 0.334866 0.625000 Mg\n0.666231 0.833769 0.125000 Mg\n0.667434 0.832566 0.625000 Mg\n0.329905 0.170095 0.374695 Mg\n0.329905 0.170095 0.875305 Mg\n0.329905 0.659810 0.374695 Mg\n0.329905 0.659810 0.875305 Mg\n0.840190 0.170095 0.374695 Mg\n0.840190 0.170095 0.875305 Mg\n0.833333 0.666667 0.375104 Mg\n0.833333 0.666667 0.874896 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Zn\n",
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"elements": [
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"chemical_system": "Mg-Mn-Zn",
"density": 2.222963471350259,
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"volume": 344.0778977352047,
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"formula_full": "Mg14 Mn1 Zn1",
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{
"id": "mp-1096836",
"created_at": "2022-09-04T14:48:30.760953Z",
"structure_string": "Ba3 Sn1 S4\n1.0\n6.332577 0.000000 0.000000\n0.000000 6.332577 0.000000\n0.000000 0.000000 6.332577\nBa Sn S\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n",
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{
"id": "mp-23418",
"created_at": "2022-09-04T14:48:30.762904Z",
"structure_string": "Hg6 S4 Cl4\n1.0\n-4.610675 4.610675 4.610675\n4.610675 -4.610675 4.610675\n4.610675 4.610675 -4.610675\nHg S Cl\n6 4 4\ndirect\n0.947326 0.250000 0.197326 Hg\n0.750000 0.302674 0.552674 Hg\n0.197326 0.947326 0.250000 Hg\n0.250000 0.197326 0.947326 Hg\n0.302674 0.552674 0.750000 Hg\n0.552674 0.750000 0.302674 Hg\n0.000000 0.524148 0.500000 S\n0.975852 0.975852 0.975852 S\n0.524148 0.500000 0.000000 S\n0.500000 0.000000 0.524148 S\n0.000000 0.010948 0.500000 Cl\n0.489052 0.489052 0.489052 Cl\n0.500000 0.000000 0.010948 Cl\n0.010948 0.500000 0.000000 Cl\n",
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"formula_full": "Hg6 S4 Cl4",
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{
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"structure_string": "Li4 Si2 O6\n1.0\n2.720000 -4.733696 0.000000\n2.720000 4.733696 0.000000\n0.000000 0.000000 4.719622\nLi Si O\n4 2 6\ndirect\n0.482001 0.829535 0.994299 Li\n0.517999 0.170465 0.494299 Li\n0.170465 0.517999 0.494299 Li\n0.829534 0.482001 0.994299 Li\n0.828277 0.828277 0.499537 Si\n0.171723 0.171723 0.999537 Si\n0.885214 0.885214 0.145415 O\n0.835779 0.545426 0.580826 O\n0.545426 0.835779 0.580826 O\n0.114786 0.114786 0.645415 O\n0.454574 0.164221 0.080826 O\n0.164221 0.454574 0.080826 O\n",
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{
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"structure_string": "U6 Ti2 S12\n1.0\n3.700454 0.000000 0.000000\n0.000000 10.324171 0.000000\n0.000000 0.000000 10.494713\nU Ti S\n6 2 12\ndirect\n0.000000 0.315986 0.257534 U\n0.000000 0.815986 0.742466 U\n0.000000 0.483842 0.925962 U\n0.000000 0.983842 0.074038 U\n0.500000 0.515543 0.562472 U\n0.500000 0.015543 0.437528 U\n0.500000 0.673697 0.218727 Ti\n0.500000 0.173697 0.781273 Ti\n0.000000 0.718792 0.055310 S\n0.000000 0.218792 0.944690 S\n0.500000 0.281029 0.447631 S\n0.500000 0.781029 0.552369 S\n0.500000 0.627957 0.805330 S\n0.500000 0.127957 0.194670 S\n0.000000 0.369055 0.692867 S\n0.000000 0.869055 0.307133 S\n0.000000 0.563019 0.367471 S\n0.000000 0.063019 0.632529 S\n0.500000 0.451082 0.116923 S\n0.500000 0.951082 0.883077 S\n",
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{
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"structure_string": "Cr4 S10\n1.0\n4.247657 0.000076 -0.000046\n0.000132 6.639040 0.001313\n-0.000141 -0.009367 13.550466\nCr S\n4 10\ndirect\n0.018559 0.092271 0.148171 Cr\n0.518580 0.906546 0.352855 Cr\n0.518573 0.906215 0.647810 Cr\n0.018601 0.093918 0.851956 Cr\n0.518527 0.985715 0.185486 S\n0.018559 0.015155 0.316319 S\n0.018539 0.013373 0.684575 S\n0.518570 0.985829 0.815238 S\n0.018562 0.393222 0.858508 S\n0.518583 0.607170 0.640422 S\n0.518519 0.607172 0.358498 S\n0.518618 0.029512 0.500454 S\n0.018639 0.972615 0.999857 S\n0.018564 0.391288 0.139849 S\n",
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{
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{
"id": "mp-1226790",
"created_at": "2022-09-04T14:48:30.773267Z",
"structure_string": "Ce2 Pr1 O6\n1.0\n-1.959882 2.778037 5.883919\n1.959882 -2.778037 5.883919\n1.959882 2.778037 -5.883919\nCe Pr O\n2 1 6\ndirect\n0.667728 0.667728 0.000000 Ce\n0.332272 0.332272 0.000000 Ce\n0.000000 0.000000 0.000000 Pr\n0.571363 0.828604 0.742759 O\n0.264882 0.500000 0.764882 O\n0.914155 0.171396 0.742759 O\n0.085845 0.828604 0.257241 O\n0.735118 0.500000 0.235118 O\n0.428637 0.171396 0.257241 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ce",
"Pr",
"O"
],
"chemical_system": "Ce-O-Pr",
"density": 6.701303455799224,
"density_atomic": 0.07023407753185887,
"volume": 128.14292315461125,
"volume_molar": 8.574385784832579,
"formula_full": "Ce2 Pr1 O6",
"formula_reduced": "Ce2PrO6",
"formula_anonymous": "AB2C6",
"energy": -78.86382080999999,
"energy_per_atom": -8.762646756666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.74182081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9998061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.419000Z",
"spacegroup": 71
}
]
}