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{
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"results": [
{
"id": "mp-23736",
"created_at": "2022-09-04T14:40:03.480169Z",
"structure_string": "Li2 Mg2 H6\n1.0\n4.662864 -2.479255 0.000000\n4.662864 2.479255 0.000000\n3.344638 0.000000 4.086857\nLi Mg H\n2 2 6\ndirect\n0.288937 0.288937 0.288937 Li\n0.788937 0.788937 0.788937 Li\n0.999186 0.999186 0.999186 Mg\n0.499186 0.499186 0.499186 Mg\n0.700549 0.101527 0.389600 H\n0.389600 0.700549 0.101527 H\n0.101527 0.389600 0.700549 H\n0.200549 0.889600 0.601527 H\n0.889600 0.601527 0.200549 H\n0.601527 0.200549 0.889600 H\n",
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{
"id": "mp-631350",
"created_at": "2022-09-04T14:40:06.156750Z",
"structure_string": "Mn4 C20 Br4 O20\n1.0\n6.165184 0.000000 0.000000\n0.000000 11.469202 0.000000\n0.000000 0.000000 11.841848\nMn C Br O\n4 20 4 20\ndirect\n0.550599 0.750000 0.380407 Mn\n0.949401 0.750000 0.880407 Mn\n0.050599 0.250000 0.119593 Mn\n0.449401 0.250000 0.619593 Mn\n0.564757 0.133928 0.716073 C\n0.435243 0.633928 0.283927 C\n0.186633 0.368346 0.034306 C\n0.064757 0.866072 0.783927 C\n0.313368 0.368346 0.534306 C\n0.435243 0.866072 0.283927 C\n0.064757 0.633928 0.783927 C\n0.313368 0.131654 0.534306 C\n0.186633 0.131654 0.034306 C\n0.813368 0.868346 0.965694 C\n0.935243 0.366072 0.216073 C\n0.190364 0.750000 0.972250 C\n0.564757 0.366072 0.716073 C\n0.935243 0.133928 0.216073 C\n0.813368 0.631654 0.965694 C\n0.309636 0.750000 0.472250 C\n0.686632 0.631654 0.465694 C\n0.809636 0.250000 0.027750 C\n0.690364 0.250000 0.527750 C\n0.686632 0.868346 0.465694 C\n0.614996 0.750000 0.752541 Br\n0.114996 0.250000 0.747459 Br\n0.885004 0.750000 0.252541 Br\n0.385004 0.250000 0.247459 Br\n0.866690 0.436741 0.274958 O\n0.340158 0.750000 0.030980 O\n0.659842 0.250000 0.969020 O\n0.734751 0.943396 0.015633 O\n0.840158 0.250000 0.469020 O\n0.765249 0.943396 0.515633 O\n0.265249 0.443396 0.984367 O\n0.133310 0.936741 0.725042 O\n0.866690 0.063259 0.274958 O\n0.159842 0.750000 0.530980 O\n0.133310 0.563259 0.725042 O\n0.265249 0.056604 0.984367 O\n0.633310 0.063259 0.774958 O\n0.633310 0.436741 0.774958 O\n0.366690 0.563259 0.225042 O\n0.234751 0.056604 0.484367 O\n0.734751 0.556604 0.015633 O\n0.234751 0.443396 0.484367 O\n0.366690 0.936741 0.225042 O\n0.765249 0.556604 0.515633 O\n",
"nsites": 48,
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"elements": [
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"chemical_system": "Br-C-Mn-O",
"density": 2.1805865258821324,
"density_atomic": 0.05732479505150489,
"volume": 837.3340010526546,
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"formula_full": "Mn4 C20 Br4 O20",
"formula_reduced": "MnC5BrO5",
"formula_anonymous": "ABC5D5",
"energy": -366.67979438,
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"updated_at": "2021-11-28T01:34:50.477000Z",
"spacegroup": 62
},
{
"id": "mp-1035901",
"created_at": "2022-09-04T14:40:03.677656Z",
"structure_string": "Li1 Y1 Mg14 O16\n1.0\n8.630921 0.000000 0.000000\n0.000000 8.630921 0.000000\n0.000000 0.000000 4.320392\nLi Y Mg O\n1 1 14 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.264809 0.000000 0.500000 Mg\n0.735191 0.000000 0.500000 Mg\n0.258568 0.500000 0.500000 Mg\n0.741432 0.500000 0.500000 Mg\n0.000000 0.264809 0.500000 Mg\n0.500000 0.258568 0.500000 Mg\n0.000000 0.735191 0.500000 Mg\n0.500000 0.741432 0.500000 Mg\n0.261805 0.261805 0.000000 Mg\n0.738195 0.261805 0.000000 Mg\n0.261805 0.738195 0.000000 Mg\n0.738195 0.738195 0.000000 Mg\n0.000000 0.258506 0.000000 O\n0.500000 0.242782 0.000000 O\n0.000000 0.741494 0.000000 O\n0.500000 0.757218 0.000000 O\n0.248074 0.248074 0.500000 O\n0.751926 0.248074 0.500000 O\n0.248074 0.751926 0.500000 O\n0.751926 0.751926 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.258506 0.000000 0.000000 O\n0.741494 0.000000 0.000000 O\n0.242782 0.500000 0.000000 O\n0.757218 0.500000 0.000000 O\n",
"nsites": 32,
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"elements": [
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"density_atomic": 0.0994288787963005,
"volume": 321.838085548146,
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"formula_full": "Li1 Y1 Mg14 O16",
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"formula_anonymous": "ABC14D16",
"energy": -206.98842462,
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"updated_at": "2021-11-28T01:34:48.981000Z",
"spacegroup": 123
},
{
"id": "mp-1246860",
"created_at": "2022-09-04T14:40:04.943516Z",
"structure_string": "Sr6 Ti4 N8\n1.0\n7.315282 0.085689 -0.085489\n-5.473489 6.994458 0.000000\n-0.168941 -0.132204 5.792631\nSr Ti N\n6 4 8\ndirect\n0.231692 0.982749 0.047846 Sr\n0.768308 0.751057 0.452154 Sr\n0.768308 0.017251 0.952154 Sr\n0.231692 0.248943 0.547846 Sr\n0.000000 0.604862 0.750000 Sr\n0.000000 0.395138 0.250000 Sr\n0.593883 0.179208 0.583366 Ti\n0.406117 0.585325 0.916634 Ti\n0.406117 0.820792 0.416634 Ti\n0.593883 0.414675 0.083366 Ti\n0.268479 0.955335 0.526893 N\n0.731521 0.686856 0.973107 N\n0.731521 0.044665 0.473107 N\n0.268479 0.313144 0.026893 N\n0.662017 0.264739 0.909545 N\n0.337983 0.602723 0.590455 N\n0.337983 0.735261 0.090455 N\n0.662017 0.397277 0.409545 N\n",
"nsites": 18,
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"density": 4.6062012178823055,
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"volume": 298.94223185563715,
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"formula_full": "Sr6 Ti4 N8",
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"energy": -129.09716015,
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{
"id": "mp-2938",
"created_at": "2022-09-04T14:40:03.981541Z",
"structure_string": "Tm1 Fe2 Si2\n1.0\n-1.973354 1.973354 4.712535\n1.973354 -1.973354 4.712535\n1.973354 1.973354 -4.712535\nTm Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.633439 0.633439 0.000000 Si\n0.366561 0.366561 0.000000 Si\n",
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"formula_full": "Tm1 Fe2 Si2",
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{
"id": "mp-1080156",
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"structure_string": "Te4 Mo2 W2 S4\n1.0\n1.679980 -2.909810 0.000000\n1.679980 2.909810 0.000000\n0.000000 0.000000 38.441018\nTe Mo W S\n4 2 2 4\ndirect\n0.000000 0.000000 0.706576 Te\n0.333333 0.666667 0.420219 Te\n0.333333 0.666667 0.518949 Te\n0.000000 0.000000 0.608626 Te\n0.000000 0.000000 0.093928 Mo\n0.333333 0.666667 0.657629 Mo\n0.000000 0.000000 0.469605 W\n0.333333 0.666667 0.281803 W\n0.000000 0.000000 0.321244 S\n0.333333 0.666667 0.054500 S\n0.333333 0.666667 0.133345 S\n0.000000 0.000000 0.242324 S\n",
"nsites": 12,
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"elements": [
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{
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"structure_string": "Ti2 Si4\n1.0\n3.606549 3.896064 0.000000\n0.000000 3.896064 3.537396\n3.606549 0.000000 3.537396\nTi Si\n2 4\ndirect\n0.875000 0.875000 0.875000 Ti\n0.125000 0.125000 0.125000 Ti\n0.208565 0.208565 0.541435 Si\n0.541435 0.541435 0.208565 Si\n0.791435 0.791435 0.458565 Si\n0.458565 0.458565 0.791435 Si\n",
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{
"id": "mp-1096408",
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"structure_string": "Li2 Mg1 Ga1\n1.0\n-5.654088 5.769143 7.853717\n5.654088 -5.769143 7.853717\n5.654088 5.769143 -7.853717\nLi Mg Ga\n2 1 1\ndirect\n0.262825 0.000000 0.262825 Li\n0.737175 0.000000 0.737175 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Ga\n",
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"formula_full": "Li2 Mg1 Ga1",
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{
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"structure_string": "Lu1 Cd1 Pd2\n1.0\n0.000000 3.353809 3.353809\n3.353809 0.000000 3.353809\n3.353809 3.353809 0.000000\nLu Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Lu1 Cd1 Pd2",
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{
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"structure_string": "Rb2 Au3\n1.0\n-2.522883 2.796865 5.403899\n2.522883 -2.796865 5.403899\n2.522883 2.796865 -5.403899\nRb Au\n2 3\ndirect\n0.696167 0.196167 0.500000 Rb\n0.303833 0.803833 0.500000 Rb\n0.253632 0.500000 0.753632 Au\n0.000000 0.000000 0.000000 Au\n0.746368 0.500000 0.246368 Au\n",
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"formula_full": "Rb2 Au3",
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{
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"structure_string": "Sm2 Mg1 Al1\n1.0\n0.000000 3.751820 3.751820\n3.751820 0.000000 3.751820\n3.751820 3.751820 0.000000\nSm Mg Al\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
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{
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"structure_string": "H6 C2 S2 N2 O2 F4\n1.0\n5.804592 0.000000 0.000000\n0.552074 7.083724 0.000000\n0.894078 2.127893 7.424854\nH C S N O F\n6 2 2 2 2 4\ndirect\n0.749644 0.605259 0.488143 H\n0.250356 0.394741 0.511857 H\n0.634685 0.522671 0.717846 H\n0.365315 0.477329 0.282154 H\n0.552984 0.763024 0.582703 H\n0.447016 0.236976 0.417297 H\n0.695505 0.651154 0.610540 C\n0.304495 0.348846 0.389460 C\n0.907459 0.828757 0.798388 S\n0.092541 0.171243 0.201612 S\n0.899007 0.727600 0.658462 N\n0.100993 0.272400 0.341538 N\n0.122350 0.889792 0.830919 O\n0.877650 0.110208 0.169081 O\n0.723957 0.012885 0.780672 F\n0.276043 0.987115 0.219328 F\n0.781685 0.712300 0.990561 F\n0.218315 0.287700 0.009439 F\n",
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"density_atomic": 0.05895915577176264,
"volume": 305.29609463337596,
"volume_molar": 10.214089196447057,
"formula_full": "H6 C2 S2 N2 O2 F4",
"formula_reduced": "H3CSNOF2",
"formula_anonymous": "ABCDE2F3",
"energy": -96.22157728,
"energy_per_atom": -5.345643182222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.27757728,
"band_gap": 4.804600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.755000Z",
"spacegroup": 2
}
]
}