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{
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"results": [
{
"id": "mp-1228432",
"created_at": "2022-09-04T14:47:20.595609Z",
"structure_string": "Ba8 Ta2 Ru3 Br2 O18\n1.0\n-2.969610 -5.143515 0.000000\n5.939219 0.000000 0.000000\n2.969610 1.714505 19.887664\nBa Ta Ru Br O\n8 2 3 2 18\ndirect\n0.559192 0.440808 0.677575 Ba\n0.440808 0.559192 0.322425 Ba\n0.631047 0.368953 0.893141 Ba\n0.368953 0.631047 0.106859 Ba\n0.811821 0.188179 0.435463 Ba\n0.188179 0.811821 0.564537 Ba\n0.741805 0.258195 0.225416 Ba\n0.258195 0.741805 0.774584 Ba\n0.918644 0.081356 0.755932 Ta\n0.081356 0.918644 0.244068 Ta\n0.500000 0.500000 0.500000 Ru\n0.870518 0.129482 0.611554 Ru\n0.129482 0.870518 0.388446 Ru\n0.686886 0.313114 0.060657 Br\n0.313114 0.686886 0.939343 Br\n0.957429 0.042571 0.321356 O\n0.406498 0.042571 0.321356 O\n0.957429 0.593502 0.321356 O\n0.042571 0.957429 0.678644 O\n0.593502 0.957429 0.678644 O\n0.042571 0.406498 0.678644 O\n0.229867 0.770133 0.200323 O\n0.740588 0.770133 0.200323 O\n0.229867 0.259412 0.200323 O\n0.770133 0.229867 0.799677 O\n0.259412 0.229867 0.799677 O\n0.770133 0.740588 0.799677 O\n0.683396 0.316604 0.558104 O\n0.191312 0.316604 0.558104 O\n0.683396 0.808688 0.558104 O\n0.316604 0.683396 0.441896 O\n0.808688 0.683396 0.441896 O\n0.316604 0.191312 0.441896 O\n",
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},
{
"id": "mp-1069193",
"created_at": "2022-09-04T14:47:20.607186Z",
"structure_string": "Pd1 N2 Cl2\n1.0\n3.693578 0.000000 0.000000\n-0.297017 4.519061 0.000000\n-1.325453 -2.039339 7.291104\nPd N Cl\n1 2 2\ndirect\n0.042406 0.861324 0.026068 Pd\n0.970511 0.906248 0.793597 N\n0.092494 0.724151 0.240327 N\n0.130710 0.378285 0.269589 Cl\n0.875879 0.130992 0.660418 Cl\n",
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"elements": [
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"N",
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"density_atomic": 0.041084805270105,
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"formula_full": "Pd1 N2 Cl2",
"formula_reduced": "Pd(NCl)2",
"formula_anonymous": "AB2C2",
"energy": -22.11685027,
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"band_gap": 0.19,
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"updated_at": "2021-11-28T01:38:01.983000Z",
"spacegroup": 1
},
{
"id": "mp-1504314",
"created_at": "2022-09-04T14:47:20.611607Z",
"structure_string": "Al1 Cu1 O3\n1.0\n3.699148 0.000000 0.000000\n0.000000 3.699148 0.000000\n0.000000 0.000000 3.699148\nAl Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Cu",
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],
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"density": 4.544378009211107,
"density_atomic": 0.09877905840516224,
"volume": 50.618016416915935,
"volume_molar": 6.0965763970931715,
"formula_full": "Al1 Cu1 O3",
"formula_reduced": "AlCuO3",
"formula_anonymous": "ABC3",
"energy": -26.93365928,
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"spacegroup": 221
},
{
"id": "mp-30055",
"created_at": "2022-09-04T14:47:20.630663Z",
"structure_string": "Rb3 Br1 O1\n1.0\n5.578515 0.000000 0.000000\n0.000000 5.578515 0.000000\n0.000000 0.000000 5.578515\nRb Br O\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 O\n",
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"volume": 173.60243625019177,
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"formula_full": "Rb3 Br1 O1",
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"energy": -17.02853777,
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"total_magnetization": 3.2e-05,
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"updated_at": "2021-11-28T01:38:05.431000Z",
"spacegroup": 221
},
{
"id": "mp-1068300",
"created_at": "2022-09-04T14:47:20.634287Z",
"structure_string": "Ca2 Fe4 As4\n1.0\n0.000001 0.000004 5.459872\n5.800462 2.794984 0.000003\n-0.000148 5.590286 0.000004\nCa Fe As\n2 4 4\ndirect\n0.500031 0.000000 0.500000 Ca\n0.999959 0.000000 0.999999 Ca\n0.249985 0.500001 0.000000 Fe\n0.750050 0.500000 0.000000 Fe\n0.749978 0.500001 0.500000 Fe\n0.250018 0.499999 0.500001 Fe\n0.500075 0.730197 0.134772 As\n0.999914 0.730196 0.634924 As\n0.999914 0.269803 0.365076 As\n0.500075 0.269803 0.865228 As\n",
"nsites": 10,
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"elements": [
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"Fe",
"As"
],
"chemical_system": "As-Ca-Fe",
"density": 5.657726418066526,
"density_atomic": 0.05648269176168135,
"volume": 177.0453866149513,
"volume_molar": 10.661922391038567,
"formula_full": "Ca2 Fe4 As4",
"formula_reduced": "Ca(FeAs)2",
"formula_anonymous": "AB2C2",
"energy": -61.87521512,
"energy_per_atom": -6.187521512,
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"updated_at": "2021-11-28T01:38:00.957000Z",
"spacegroup": 139
},
{
"id": "mp-30743",
"created_at": "2022-09-04T14:47:20.634446Z",
"structure_string": "Tm2 Ir4\n1.0\n0.000000 3.769789 3.769789\n3.769789 0.000000 3.769789\n3.769789 3.769789 0.000000\nTm Ir\n2 4\ndirect\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Tm\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n",
"nsites": 6,
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"elements": [
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"density": 17.15189759127879,
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"volume": 107.14727347564622,
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"formula_full": "Tm2 Ir4",
"formula_reduced": "TmIr2",
"formula_anonymous": "AB2",
"energy": -49.39010227,
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"updated_at": "2021-11-28T01:38:07.560000Z",
"spacegroup": 227
},
{
"id": "mp-1022736",
"created_at": "2022-09-04T14:47:20.637407Z",
"structure_string": "Y2 Mg12 Nb2\n1.0\n5.149029 0.000000 0.000000\n0.000000 6.427356 0.000000\n0.000000 0.000000 11.207508\nY Mg Nb\n2 12 2\ndirect\n0.500000 0.000000 0.164757 Y\n0.500000 0.500000 0.664757 Y\n0.500000 0.248233 0.417419 Mg\n0.500000 0.751767 0.417419 Mg\n0.000000 0.734360 0.087351 Mg\n0.000000 0.265640 0.087351 Mg\n0.000000 0.000000 0.335885 Mg\n0.000000 0.500000 0.325142 Mg\n0.500000 0.748233 0.917419 Mg\n0.500000 0.251767 0.917419 Mg\n0.000000 0.234360 0.587351 Mg\n0.000000 0.765640 0.587351 Mg\n0.000000 0.500000 0.835885 Mg\n0.000000 0.000000 0.825142 Mg\n0.500000 0.500000 0.164671 Nb\n0.500000 0.000000 0.664671 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Nb"
],
"chemical_system": "Mg-Nb-Y",
"density": 2.93367645645069,
"density_atomic": 0.04313732712941041,
"volume": 370.9084698734482,
"volume_molar": 13.960393841588278,
"formula_full": "Y2 Mg12 Nb2",
"formula_reduced": "YMg6Nb",
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"energy": -49.52276513,
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"updated_at": "2021-11-28T01:38:03.146000Z",
"spacegroup": 38
},
{
"id": "mp-1221427",
"created_at": "2022-09-04T14:47:20.640313Z",
"structure_string": "Na1 V6 S8\n1.0\n4.556557 -7.892189 0.000000\n4.556557 7.892189 0.000000\n0.000000 0.000000 3.258610\nNa V S\n1 6 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.114709 0.490764 0.749314 V\n0.509236 0.623945 0.749314 V\n0.376055 0.885291 0.749314 V\n0.885291 0.509236 0.250686 V\n0.490764 0.376055 0.250686 V\n0.623945 0.114709 0.250686 V\n0.666667 0.333333 0.750270 S\n0.333333 0.666667 0.249730 S\n0.291623 0.341758 0.751612 S\n0.658242 0.949865 0.751612 S\n0.050135 0.708377 0.751612 S\n0.708377 0.658242 0.248388 S\n0.341758 0.050135 0.248388 S\n0.949865 0.291623 0.248388 S\n",
"nsites": 15,
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],
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"density": 4.145969942208604,
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"volume": 234.36711073582745,
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"formula_full": "Na1 V6 S8",
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"spacegroup": 147
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{
"id": "mp-557384",
"created_at": "2022-09-04T14:47:20.643006Z",
"structure_string": "Mg4 U4 B8 O28\n1.0\n7.393992 0.000000 0.000000\n0.000000 8.022988 0.000000\n0.000000 0.000000 9.876277\nMg U B O\n4 4 8 28\ndirect\n0.234437 0.750000 0.452045 Mg\n0.765563 0.750000 0.952045 Mg\n0.234437 0.250000 0.047955 Mg\n0.765563 0.250000 0.547955 Mg\n0.224344 0.250000 0.447832 U\n0.775656 0.750000 0.552168 U\n0.775656 0.250000 0.947832 U\n0.224344 0.750000 0.052168 U\n0.871780 0.250000 0.241182 B\n0.128220 0.750000 0.758818 B\n0.531557 0.750000 0.212343 B\n0.531557 0.250000 0.287657 B\n0.128220 0.250000 0.741182 B\n0.468443 0.250000 0.787657 B\n0.468443 0.750000 0.712343 B\n0.871780 0.750000 0.258818 B\n0.542965 0.750000 0.074053 O\n0.072545 0.250000 0.871421 O\n0.360929 0.250000 0.233611 O\n0.771689 0.020769 0.951079 O\n0.228311 0.520769 0.048921 O\n0.771689 0.479231 0.951079 O\n0.684645 0.750000 0.297166 O\n0.228311 0.020769 0.451079 O\n0.927455 0.750000 0.128579 O\n0.457035 0.750000 0.574053 O\n0.020120 0.750000 0.869835 O\n0.979880 0.250000 0.130165 O\n0.639071 0.750000 0.766389 O\n0.979880 0.750000 0.369835 O\n0.315355 0.250000 0.702834 O\n0.771689 0.979231 0.548921 O\n0.927455 0.250000 0.371421 O\n0.228311 0.979231 0.048921 O\n0.457035 0.250000 0.925947 O\n0.228311 0.479231 0.451079 O\n0.684645 0.250000 0.202834 O\n0.639071 0.250000 0.733611 O\n0.020120 0.250000 0.630165 O\n0.771689 0.520769 0.548921 O\n0.072545 0.750000 0.628579 O\n0.315355 0.750000 0.797166 O\n0.542965 0.250000 0.425947 O\n0.360929 0.750000 0.266389 O\n",
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"formula_full": "Mg4 U4 B8 O28",
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"spacegroup": 57
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{
"id": "mp-863028",
"created_at": "2022-09-04T14:47:20.645007Z",
"structure_string": "Sm2 I6\n1.0\n5.647042 -9.780964 0.000000\n5.647042 9.780964 0.000000\n0.000000 0.000000 4.086795\nSm I\n2 6\ndirect\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.212566 0.425132 0.250000 I\n0.574868 0.787434 0.250000 I\n0.212566 0.787434 0.250000 I\n0.787434 0.574868 0.750000 I\n0.425132 0.212566 0.750000 I\n0.787434 0.212566 0.750000 I\n",
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{
"id": "mp-1179606",
"created_at": "2022-09-04T14:47:24.723408Z",
"structure_string": "Sb4 H12 C4 S8 N4\n1.0\n7.241889 -0.194442 -1.082895\n-2.549502 7.684181 -0.609801\n-0.250766 0.451805 11.274780\nSb H C S N\n4 12 4 8 4\ndirect\n0.556375 0.702915 0.364036 Sb\n0.443625 0.297085 0.635964 Sb\n0.136208 0.728429 0.130829 Sb\n0.863792 0.271571 0.869171 Sb\n0.202108 0.799515 0.556896 H\n0.797892 0.200485 0.443104 H\n0.764127 0.706479 0.660629 H\n0.235873 0.293521 0.339371 H\n0.104520 0.744044 0.691868 H\n0.895480 0.255956 0.308132 H\n0.883931 0.671500 0.873761 H\n0.116069 0.328500 0.126239 H\n0.578052 0.772806 0.811463 H\n0.421948 0.227194 0.188537 H\n0.538083 0.766061 0.965644 H\n0.461917 0.233939 0.034356 H\n0.234318 0.001112 0.683116 C\n0.765682 0.998888 0.316884 C\n0.681879 0.004527 0.921866 C\n0.318120 0.995473 0.078134 C\n0.431475 0.326302 0.366951 S\n0.568525 0.673698 0.633049 S\n0.253814 0.757379 0.374558 S\n0.746186 0.242621 0.625442 S\n0.437181 0.658550 0.130386 S\n0.562819 0.341450 0.869614 S\n0.936799 0.344451 0.118682 S\n0.063201 0.655549 0.881318 S\n0.174213 0.841855 0.639633 N\n0.825787 0.158145 0.360367 N\n0.598120 0.841256 0.898012 N\n0.401880 0.158744 0.101988 N\n",
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"energy_uncorrected": -152.73873207,
"band_gap": 0.5027999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9969134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.807000Z",
"spacegroup": 2
},
{
"id": "mp-22202",
"created_at": "2022-09-04T14:47:24.729342Z",
"structure_string": "Ba4 Tm8 Cu4 O20\n1.0\n5.648694 0.000000 0.000000\n0.000000 7.138879 0.000000\n0.000000 0.000000 12.129218\nBa Tm Cu O\n4 8 4 20\ndirect\n0.250000 0.569142 0.403876 Ba\n0.750000 0.430858 0.596124 Ba\n0.750000 0.069142 0.096124 Ba\n0.250000 0.930858 0.903876 Ba\n0.250000 0.102839 0.573897 Tm\n0.750000 0.897161 0.426103 Tm\n0.750000 0.602839 0.926103 Tm\n0.250000 0.397161 0.073897 Tm\n0.250000 0.386634 0.786950 Tm\n0.750000 0.613366 0.213050 Tm\n0.750000 0.886634 0.713050 Tm\n0.250000 0.113366 0.286950 Tm\n0.250000 0.781798 0.160768 Cu\n0.750000 0.218202 0.839232 Cu\n0.750000 0.281798 0.339232 Cu\n0.250000 0.718202 0.660768 Cu\n0.250000 0.413063 0.601083 O\n0.750000 0.586937 0.398917 O\n0.750000 0.913063 0.898917 O\n0.250000 0.086937 0.101084 O\n0.002139 0.857418 0.272250 O\n0.502139 0.142582 0.727750 O\n0.997861 0.357418 0.227750 O\n0.497861 0.642582 0.772250 O\n0.997861 0.142582 0.727750 O\n0.497861 0.857418 0.272250 O\n0.002139 0.642582 0.772250 O\n0.502139 0.357418 0.227750 O\n0.496561 0.659201 0.068206 O\n0.996561 0.340799 0.931794 O\n0.503439 0.159201 0.431794 O\n0.003439 0.840799 0.568206 O\n0.996561 0.159201 0.431794 O\n0.496561 0.840799 0.568206 O\n0.003439 0.659201 0.068206 O\n0.503439 0.340799 0.931794 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Tm",
"density": 8.402437702322622,
"density_atomic": 0.07360234124333817,
"volume": 489.11487585672967,
"volume_molar": 8.1819961950532,
"formula_full": "Ba4 Tm8 Cu4 O20",
"formula_reduced": "BaTm2CuO5",
"formula_anonymous": "ABC2D5",
"energy": -271.29825636,
"energy_per_atom": -7.536062676666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.55825636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0335287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.427000Z",
"spacegroup": 62
}
]
}