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{
"id": "mp-1185583",
"created_at": "2022-09-04T14:41:26.922068Z",
"structure_string": "Mg149 Re1\n1.0\n13.809797 -7.973093 0.000000\n-0.000000 15.946188 -0.000000\n-0.000000 -0.000000 15.652750\nMg Re\n149 1\ndirect\n0.603400 0.000555 0.000000 Mg\n0.397156 0.000556 0.000000 Mg\n0.812770 0.001650 -0.000000 Mg\n0.188880 0.001650 0.000000 Mg\n0.998350 0.187229 -0.000000 Mg\n0.188880 0.187229 -0.000000 Mg\n0.800885 0.199115 -0.000000 Mg\n0.398231 0.199115 -0.000000 Mg\n0.599695 0.199390 -0.000000 Mg\n0.198294 0.396587 0.000000 Mg\n0.999445 0.396600 -0.000000 Mg\n0.397156 0.396600 0.000000 Mg\n0.599695 0.400304 0.000000 Mg\n0.800610 0.400305 -0.000000 Mg\n0.199478 0.599738 0.000000 Mg\n0.400262 0.599738 0.000000 Mg\n0.800885 0.601770 -0.000000 Mg\n0.999445 0.602845 0.000000 Mg\n0.603400 0.602845 0.000000 Mg\n0.400262 0.800523 0.000000 Mg\n0.603413 0.801706 0.000000 Mg\n0.198294 0.801707 0.000000 Mg\n0.812770 0.811120 -0.000000 Mg\n0.998350 0.811120 0.000000 Mg\n0.062796 0.125592 0.156004 Mg\n0.874408 0.937204 0.156004 Mg\n0.062796 0.937204 0.156004 Mg\n0.066088 0.330949 0.165383 Mg\n0.264861 0.330950 0.165383 Mg\n0.066088 0.735138 0.165383 Mg\n0.669051 0.735139 0.165383 Mg\n0.264861 0.933912 0.165383 Mg\n0.669051 0.933912 0.165383 Mg\n0.066569 0.533285 0.165852 Mg\n0.466716 0.533285 0.165852 Mg\n0.466716 0.933431 0.165852 Mg\n0.266412 0.532824 0.166175 Mg\n0.467176 0.733588 0.166175 Mg\n0.266412 0.733588 0.166175 Mg\n0.467175 0.133695 0.166791 Mg\n0.666520 0.133695 0.166791 Mg\n0.467175 0.333480 0.166791 Mg\n0.866305 0.333480 0.166791 Mg\n0.866305 0.532825 0.166791 Mg\n0.666520 0.532825 0.166791 Mg\n0.666667 0.333333 0.166797 Mg\n0.269134 0.134567 0.166941 Mg\n0.865433 0.134567 0.166941 Mg\n0.865433 0.730866 0.166941 Mg\n0.000338 0.198837 0.330678 Mg\n0.198500 0.198838 0.330678 Mg\n0.801162 0.801500 0.330678 Mg\n0.000338 0.801500 0.330678 Mg\n0.801162 0.999662 0.330678 Mg\n0.198500 0.999662 0.330678 Mg\n0.000000 0.000000 0.332367 Mg\n0.399164 0.999752 0.332577 Mg\n0.600588 0.999752 0.332577 Mg\n0.000249 0.399412 0.332577 Mg\n0.399164 0.399412 0.332577 Mg\n0.000249 0.600836 0.332577 Mg\n0.600588 0.600837 0.332577 Mg\n0.199956 0.399911 0.332987 Mg\n0.600089 0.800044 0.332987 Mg\n0.199956 0.800044 0.332987 Mg\n0.200053 0.600026 0.333246 Mg\n0.399973 0.600026 0.333246 Mg\n0.399973 0.799947 0.333246 Mg\n0.599813 0.199626 0.333545 Mg\n0.599813 0.400187 0.333545 Mg\n0.800373 0.400187 0.333545 Mg\n0.399916 0.199957 0.333782 Mg\n0.800042 0.199958 0.333782 Mg\n0.800042 0.600083 0.333782 Mg\n0.867120 0.132880 0.500000 Mg\n0.265759 0.132880 0.500000 Mg\n0.066485 0.132969 0.500000 Mg\n0.466714 0.133463 0.500000 Mg\n0.666749 0.133463 0.500000 Mg\n0.266325 0.332523 0.500000 Mg\n0.066197 0.332523 0.500000 Mg\n0.466714 0.333251 0.500000 Mg\n0.866537 0.333251 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266365 0.532730 0.500000 Mg\n0.065937 0.532968 0.500000 Mg\n0.467031 0.532969 0.500000 Mg\n0.866537 0.533286 0.500000 Mg\n0.666749 0.533286 0.500000 Mg\n0.467270 0.733635 0.500000 Mg\n0.266365 0.733635 0.500000 Mg\n0.066197 0.733675 0.500000 Mg\n0.667477 0.733675 0.500000 Mg\n0.867120 0.734242 0.500000 Mg\n0.066485 0.933515 0.500000 Mg\n0.867031 0.933515 0.500000 Mg\n0.467031 0.934063 0.500000 Mg\n0.266325 0.933803 0.500000 Mg\n0.667477 0.933803 0.500000 Mg\n0.399916 0.199957 0.666218 Mg\n0.800042 0.199958 0.666218 Mg\n0.800042 0.600083 0.666218 Mg\n0.599813 0.199626 0.666455 Mg\n0.599813 0.400187 0.666455 Mg\n0.800373 0.400187 0.666455 Mg\n0.200053 0.600026 0.666754 Mg\n0.399973 0.600026 0.666754 Mg\n0.399973 0.799947 0.666754 Mg\n0.199956 0.399911 0.667013 Mg\n0.600089 0.800044 0.667013 Mg\n0.199956 0.800044 0.667013 Mg\n0.399164 0.999752 0.667424 Mg\n0.600588 0.999752 0.667424 Mg\n0.000249 0.399412 0.667424 Mg\n0.399164 0.399412 0.667424 Mg\n0.000249 0.600836 0.667424 Mg\n0.600588 0.600837 0.667424 Mg\n0.000000 0.000000 0.667634 Mg\n0.000338 0.198837 0.669322 Mg\n0.198500 0.198838 0.669322 Mg\n0.801162 0.801500 0.669322 Mg\n0.000338 0.801500 0.669322 Mg\n0.801162 0.999662 0.669322 Mg\n0.198500 0.999662 0.669322 Mg\n0.269134 0.134567 0.833058 Mg\n0.865433 0.134567 0.833058 Mg\n0.865433 0.730866 0.833058 Mg\n0.666667 0.333333 0.833203 Mg\n0.467175 0.133695 0.833209 Mg\n0.666520 0.133695 0.833209 Mg\n0.467175 0.333480 0.833209 Mg\n0.866305 0.333480 0.833209 Mg\n0.866305 0.532825 0.833209 Mg\n0.666520 0.532825 0.833209 Mg\n0.266412 0.532824 0.833825 Mg\n0.467176 0.733588 0.833825 Mg\n0.266412 0.733588 0.833825 Mg\n0.066569 0.533285 0.834148 Mg\n0.466716 0.533285 0.834148 Mg\n0.466716 0.933431 0.834148 Mg\n0.066088 0.330949 0.834618 Mg\n0.264861 0.330950 0.834618 Mg\n0.066088 0.735138 0.834618 Mg\n0.669051 0.735139 0.834618 Mg\n0.264861 0.933912 0.834618 Mg\n0.669051 0.933912 0.834618 Mg\n0.062796 0.125592 0.843997 Mg\n0.874408 0.937204 0.843997 Mg\n0.062796 0.937204 0.843997 Mg\n0.000000 0.000000 -0.000000 Re\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Re"
],
"chemical_system": "Mg-Re",
"density": 1.8343048872964698,
"density_atomic": 0.04351674824224755,
"volume": 3446.9487279928435,
"volume_molar": 13.83867362165057,
"formula_full": "Mg149 Re1",
"formula_reduced": "Mg149Re",
"formula_anonymous": "AB149",
"energy": -253.03486945,
"energy_per_atom": -1.6868991296666667,
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"band_gap": 0.1088,
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"is_magnetic": false,
"total_magnetization": 0.0004839,
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"updated_at": "2021-11-28T01:35:22.642000Z",
"spacegroup": 187
},
{
"id": "mp-1188082",
"created_at": "2022-09-04T14:42:50.507397Z",
"structure_string": "Y1 Mg149\n1.0\n13.832188 -7.986022 -0.000000\n-0.000000 15.972043 0.000000\n0.000000 -0.000000 15.606670\nY Mg\n1 149\ndirect\n0.000000 -0.000000 0.000000 Y\n0.600035 0.200069 0.000000 Mg\n0.799431 0.200569 0.000000 Mg\n0.401138 0.200569 0.000000 Mg\n0.002875 0.204800 0.000000 Mg\n0.201925 0.204800 0.000000 Mg\n0.000132 0.400133 0.000000 Mg\n0.400002 0.400133 0.000000 Mg\n0.799931 0.399965 0.000000 Mg\n0.600035 0.399965 0.000000 Mg\n0.201543 0.403087 0.000000 Mg\n0.799431 0.598861 0.000000 Mg\n0.000132 0.599998 0.000000 Mg\n0.599867 0.599998 0.000000 Mg\n0.200463 0.600231 0.000000 Mg\n0.399769 0.600231 0.000000 Mg\n0.201543 0.798457 0.000000 Mg\n0.596913 0.798457 0.000000 Mg\n0.795200 0.798075 0.000000 Mg\n0.002875 0.798075 0.000000 Mg\n0.399769 0.799537 0.000000 Mg\n0.201925 0.997125 0.000000 Mg\n0.795200 0.997126 0.000000 Mg\n0.599867 0.999869 0.000000 Mg\n0.400002 0.999869 0.000000 Mg\n0.868030 0.131970 0.164720 Mg\n0.263941 0.131970 0.164720 Mg\n0.868030 0.736059 0.164720 Mg\n0.666667 0.333333 0.166154 Mg\n0.667335 0.132970 0.166526 Mg\n0.465635 0.132971 0.166526 Mg\n0.465635 0.332664 0.166526 Mg\n0.867030 0.332665 0.166526 Mg\n0.867030 0.534365 0.166526 Mg\n0.667335 0.534365 0.166526 Mg\n0.466653 0.533347 0.167236 Mg\n0.066694 0.533347 0.167236 Mg\n0.466653 0.933306 0.167236 Mg\n0.267139 0.534278 0.167366 Mg\n0.267139 0.732861 0.167366 Mg\n0.465722 0.732861 0.167366 Mg\n0.067971 0.335583 0.167677 Mg\n0.267611 0.335583 0.167677 Mg\n0.067971 0.732389 0.167677 Mg\n0.664417 0.732389 0.167677 Mg\n0.664417 0.932029 0.167677 Mg\n0.267611 0.932029 0.167677 Mg\n0.067880 0.135759 0.169504 Mg\n0.864241 0.932121 0.169504 Mg\n0.067880 0.932121 0.169504 Mg\n0.399766 0.199883 0.332843 Mg\n0.800117 0.199883 0.332843 Mg\n0.800117 0.600234 0.332843 Mg\n0.600000 0.199999 0.332803 Mg\n0.800000 0.400000 0.332803 Mg\n0.600000 0.400000 0.332803 Mg\n0.200556 0.000019 0.333458 Mg\n0.799463 0.000019 0.333458 Mg\n0.999981 0.200537 0.333458 Mg\n0.200556 0.200538 0.333458 Mg\n0.799463 0.799443 0.333458 Mg\n0.999981 0.799444 0.333458 Mg\n0.400455 0.000190 0.333747 Mg\n0.599737 0.000191 0.333747 Mg\n0.999809 0.400263 0.333747 Mg\n0.400455 0.400263 0.333747 Mg\n0.599737 0.599545 0.333747 Mg\n0.999809 0.599546 0.333747 Mg\n0.400064 0.599936 0.333708 Mg\n0.199871 0.599936 0.333708 Mg\n0.400064 0.800129 0.333708 Mg\n0.200234 0.400467 0.334140 Mg\n0.599533 0.799767 0.334140 Mg\n0.200234 0.799767 0.334140 Mg\n0.000000 -0.000000 0.334692 Mg\n0.866442 0.133558 0.500000 Mg\n0.267116 0.133558 0.500000 Mg\n0.066803 0.133607 0.500000 Mg\n0.467018 0.134120 0.500000 Mg\n0.667101 0.134120 0.500000 Mg\n0.467018 0.332899 0.500000 Mg\n0.865880 0.332899 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066813 0.333594 0.500000 Mg\n0.266781 0.333594 0.500000 Mg\n0.667101 0.532981 0.500000 Mg\n0.865880 0.532982 0.500000 Mg\n0.466937 0.533063 0.500000 Mg\n0.066126 0.533063 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866442 0.732885 0.500000 Mg\n0.666406 0.733219 0.500000 Mg\n0.066813 0.733219 0.500000 Mg\n0.466461 0.733231 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.066803 0.933197 0.500000 Mg\n0.866393 0.933197 0.500000 Mg\n0.666406 0.933187 0.500000 Mg\n0.266781 0.933187 0.500000 Mg\n0.466937 0.933874 0.500000 Mg\n0.000000 -0.000000 0.665308 Mg\n0.200234 0.400467 0.665860 Mg\n0.599533 0.799767 0.665860 Mg\n0.200234 0.799767 0.665860 Mg\n0.400064 0.599936 0.666291 Mg\n0.199871 0.599936 0.666291 Mg\n0.400064 0.800129 0.666291 Mg\n0.400455 0.000190 0.666253 Mg\n0.599737 0.000191 0.666253 Mg\n0.999809 0.400263 0.666253 Mg\n0.400455 0.400263 0.666253 Mg\n0.599737 0.599545 0.666253 Mg\n0.999809 0.599546 0.666253 Mg\n0.200556 0.000019 0.666542 Mg\n0.799463 0.000019 0.666542 Mg\n0.999981 0.200537 0.666542 Mg\n0.200556 0.200538 0.666542 Mg\n0.799463 0.799443 0.666542 Mg\n0.999981 0.799444 0.666542 Mg\n0.600000 0.199999 0.667196 Mg\n0.800000 0.400000 0.667196 Mg\n0.600000 0.400000 0.667196 Mg\n0.399766 0.199883 0.667157 Mg\n0.800117 0.199883 0.667157 Mg\n0.800117 0.600234 0.667157 Mg\n0.067880 0.135759 0.830496 Mg\n0.864241 0.932121 0.830496 Mg\n0.067880 0.932121 0.830496 Mg\n0.067971 0.335583 0.832323 Mg\n0.267611 0.335583 0.832323 Mg\n0.067971 0.732389 0.832323 Mg\n0.664417 0.732389 0.832323 Mg\n0.664417 0.932029 0.832323 Mg\n0.267611 0.932029 0.832323 Mg\n0.267139 0.534278 0.832634 Mg\n0.267139 0.732861 0.832634 Mg\n0.465722 0.732861 0.832634 Mg\n0.466653 0.533347 0.832764 Mg\n0.066694 0.533347 0.832764 Mg\n0.466653 0.933306 0.832764 Mg\n0.667335 0.132970 0.833474 Mg\n0.465635 0.132971 0.833474 Mg\n0.465635 0.332664 0.833474 Mg\n0.867030 0.332665 0.833474 Mg\n0.867030 0.534365 0.833474 Mg\n0.667335 0.534365 0.833474 Mg\n0.666667 0.333333 0.833846 Mg\n0.868030 0.131970 0.835279 Mg\n0.263941 0.131970 0.835279 Mg\n0.868030 0.736059 0.835279 Mg\n",
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"elements": [
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"volume": 3447.9550954844494,
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"formula_full": "Y1 Mg149",
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"spacegroup": 187
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{
"id": "mp-680196",
"created_at": "2022-09-04T14:48:14.277475Z",
"structure_string": "Cd29 I58\n1.0\n4.339851 0.000000 0.000000\n-2.169926 3.758422 0.000000\n0.000000 0.000000 211.425839\nCd I\n29 58\ndirect\n0.333333 0.666667 0.560346 Cd\n0.666667 0.333333 0.525861 Cd\n0.666667 0.333333 0.008612 Cd\n0.666667 0.333333 0.905177 Cd\n0.333333 0.666667 0.629310 Cd\n0.333333 0.666667 0.732763 Cd\n0.333333 0.666667 0.456913 Cd\n0.333333 0.666667 0.870704 Cd\n0.666667 0.333333 0.594828 Cd\n0.333333 0.666667 0.491380 Cd\n0.333333 0.666667 0.939659 Cd\n0.666667 0.333333 0.422403 Cd\n0.333333 0.666667 0.112076 Cd\n0.333333 0.666667 0.801718 Cd\n0.666667 0.333333 0.698287 Cd\n0.333333 0.666667 0.663789 Cd\n0.333333 0.666667 0.974133 Cd\n0.333333 0.666667 0.146545 Cd\n0.666667 0.333333 0.181036 Cd\n0.333333 0.666667 0.215518 Cd\n0.333333 0.666667 0.318964 Cd\n0.666667 0.333333 0.249998 Cd\n0.666667 0.333333 0.353451 Cd\n0.333333 0.666667 0.284481 Cd\n0.666667 0.333333 0.077596 Cd\n0.666667 0.333333 0.836215 Cd\n0.333333 0.666667 0.387928 Cd\n0.666667 0.333333 0.767237 Cd\n0.333333 0.666667 0.043100 Cd\n0.333333 0.666667 0.602939 I\n0.000000 0.000000 0.345335 I\n0.000000 0.000000 0.448804 I\n0.000000 0.000000 0.483267 I\n0.666667 0.333333 0.327069 I\n0.666667 0.333333 0.740870 I\n0.000000 0.000000 0.310855 I\n0.000000 0.000000 0.241891 I\n0.666667 0.333333 0.465020 I\n0.333333 0.666667 0.085703 I\n0.666667 0.333333 0.568455 I\n0.000000 0.000000 0.828104 I\n0.000000 0.000000 0.207411 I\n0.333333 0.666667 0.706395 I\n0.000000 0.000000 0.690177 I\n0.000000 0.000000 0.586717 I\n0.333333 0.666667 0.913285 I\n0.666667 0.333333 0.878813 I\n0.666667 0.333333 0.637417 I\n0.333333 0.666667 0.775342 I\n0.666667 0.333333 0.947767 I\n0.000000 0.000000 0.966021 I\n0.000000 0.000000 0.621202 I\n0.666667 0.333333 0.499490 I\n0.333333 0.666667 0.016718 I\n0.000000 0.000000 0.931548 I\n0.333333 0.666667 0.189147 I\n0.000000 0.000000 0.517751 I\n0.333333 0.666667 0.533964 I\n0.000000 0.000000 0.034991 I\n0.666667 0.333333 0.154654 I\n0.666667 0.333333 0.120183 I\n0.000000 0.000000 0.655680 I\n0.000000 0.000000 0.862591 I\n0.666667 0.333333 0.982245 I\n0.333333 0.666667 0.361565 I\n0.000000 0.000000 0.103960 I\n0.000000 0.000000 0.897064 I\n0.666667 0.333333 0.223624 I\n0.666667 0.333333 0.396034 I\n0.000000 0.000000 0.276372 I\n0.000000 0.000000 0.414292 I\n0.666667 0.333333 0.292587 I\n0.333333 0.666667 0.258103 I\n0.333333 0.666667 0.844323 I\n0.333333 0.666667 0.430514 I\n0.000000 0.000000 0.552239 I\n0.000000 0.000000 0.379822 I\n0.000000 0.000000 0.069482 I\n0.666667 0.333333 0.051207 I\n0.666667 0.333333 0.671897 I\n0.666667 0.333333 0.809830 I\n0.000000 0.000000 0.138435 I\n0.000000 0.000000 0.172924 I\n0.000000 0.000000 0.793604 I\n0.000000 0.000000 0.000503 I\n0.000000 0.000000 0.759128 I\n0.000000 0.000000 0.724648 I\n",
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"elements": [
"Cd",
"I"
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"chemical_system": "Cd-I",
"density": 5.113881486501755,
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"volume": 3448.565057549517,
"volume_molar": 23.870970340897344,
"formula_full": "Cd29 I58",
"formula_reduced": "CdI2",
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"energy": -187.97609029,
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"updated_at": "2021-11-28T01:38:36.570000Z",
"spacegroup": 156
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{
"id": "mp-1185592",
"created_at": "2022-09-04T14:44:08.198473Z",
"structure_string": "Mg149 Fe1\n1.0\n13.803202 -7.969287 -0.000000\n0.000000 15.938573 -0.000000\n0.000000 0.000000 15.675762\nMg Fe\n149 1\ndirect\n0.397382 0.000204 -0.000000 Mg\n0.602823 0.000204 0.000000 Mg\n0.811073 0.001601 0.000000 Mg\n0.190528 0.001601 0.000000 Mg\n0.998399 0.188926 0.000000 Mg\n0.190528 0.188927 0.000000 Mg\n0.801175 0.198825 0.000000 Mg\n0.397650 0.198825 0.000000 Mg\n0.599710 0.199421 0.000000 Mg\n0.999797 0.397178 0.000000 Mg\n0.397382 0.397178 0.000000 Mg\n0.198605 0.397212 -0.000000 Mg\n0.599710 0.400290 0.000000 Mg\n0.800579 0.400290 0.000000 Mg\n0.199680 0.599840 0.000000 Mg\n0.400160 0.599840 0.000000 Mg\n0.801175 0.602350 0.000000 Mg\n0.999797 0.602619 0.000000 Mg\n0.602823 0.602619 0.000000 Mg\n0.400160 0.800320 0.000000 Mg\n0.198605 0.801394 0.000000 Mg\n0.602788 0.801394 0.000000 Mg\n0.811073 0.809472 0.000000 Mg\n0.998399 0.809472 -0.000000 Mg\n0.063336 0.126671 0.157094 Mg\n0.873329 0.936664 0.157094 Mg\n0.063336 0.936664 0.157094 Mg\n0.264899 0.331290 0.165590 Mg\n0.066391 0.331291 0.165590 Mg\n0.066391 0.735101 0.165590 Mg\n0.668710 0.735102 0.165590 Mg\n0.264899 0.933609 0.165590 Mg\n0.668710 0.933609 0.165590 Mg\n0.066567 0.533283 0.166315 Mg\n0.466716 0.533284 0.166315 Mg\n0.466716 0.933433 0.166315 Mg\n0.666538 0.133526 0.166639 Mg\n0.466988 0.133526 0.166639 Mg\n0.866474 0.333461 0.166639 Mg\n0.466988 0.333462 0.166639 Mg\n0.666538 0.533012 0.166639 Mg\n0.866474 0.533013 0.166639 Mg\n0.666667 0.333334 0.166552 Mg\n0.266531 0.533063 0.166550 Mg\n0.466936 0.733468 0.166550 Mg\n0.266531 0.733469 0.166550 Mg\n0.865875 0.134125 0.166923 Mg\n0.268250 0.134125 0.166923 Mg\n0.865875 0.731750 0.166923 Mg\n0.800832 0.999569 0.331161 Mg\n0.198736 0.999569 0.331161 Mg\n0.198736 0.199167 0.331161 Mg\n0.000431 0.199168 0.331161 Mg\n0.800832 0.801264 0.331161 Mg\n0.000431 0.801264 0.331161 Mg\n0.000000 0.000000 0.331869 Mg\n0.600491 -0.000043 0.332954 Mg\n0.399467 -0.000043 0.332954 Mg\n0.399467 0.399509 0.332954 Mg\n0.000043 0.399509 0.332954 Mg\n0.000043 0.600533 0.332954 Mg\n0.600491 0.600533 0.332954 Mg\n0.599814 0.199627 0.333275 Mg\n0.800373 0.400186 0.333275 Mg\n0.599814 0.400187 0.333275 Mg\n0.200081 0.400161 0.333309 Mg\n0.599839 0.799919 0.333309 Mg\n0.200081 0.799920 0.333309 Mg\n0.399753 0.199876 0.333403 Mg\n0.800125 0.199876 0.333403 Mg\n0.800125 0.600247 0.333403 Mg\n0.199936 0.599967 0.333513 Mg\n0.400032 0.599968 0.333513 Mg\n0.400032 0.800064 0.333513 Mg\n0.866780 0.133219 0.500000 Mg\n0.266441 0.133220 0.500000 Mg\n0.066699 0.133397 0.500000 Mg\n0.467045 0.133674 0.500000 Mg\n0.666629 0.133674 0.500000 Mg\n0.266629 0.332953 0.500000 Mg\n0.066324 0.332953 0.500000 Mg\n0.866327 0.333371 0.500000 Mg\n0.467045 0.333372 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.666629 0.532956 0.500000 Mg\n0.866327 0.532956 0.500000 Mg\n0.066016 0.533008 0.500000 Mg\n0.466991 0.533009 0.500000 Mg\n0.266529 0.533058 0.500000 Mg\n0.667047 0.733371 0.500000 Mg\n0.066324 0.733371 0.500000 Mg\n0.466942 0.733471 0.500000 Mg\n0.266529 0.733471 0.500000 Mg\n0.866780 0.733560 0.500000 Mg\n0.866603 0.933300 0.500000 Mg\n0.066699 0.933301 0.500000 Mg\n0.466991 0.933984 0.500000 Mg\n0.667047 0.933676 0.500000 Mg\n0.266629 0.933676 0.500000 Mg\n0.199936 0.599967 0.666487 Mg\n0.400032 0.599968 0.666487 Mg\n0.400032 0.800064 0.666487 Mg\n0.399753 0.199876 0.666597 Mg\n0.800125 0.199876 0.666597 Mg\n0.800125 0.600247 0.666597 Mg\n0.200081 0.400161 0.666692 Mg\n0.599839 0.799919 0.666692 Mg\n0.200081 0.799920 0.666692 Mg\n0.599814 0.199627 0.666726 Mg\n0.800373 0.400186 0.666726 Mg\n0.599814 0.400187 0.666726 Mg\n0.600491 -0.000043 0.667046 Mg\n0.399467 -0.000043 0.667046 Mg\n0.399467 0.399509 0.667046 Mg\n0.000043 0.399509 0.667046 Mg\n0.000043 0.600533 0.667046 Mg\n0.600491 0.600533 0.667046 Mg\n0.000000 0.000000 0.668131 Mg\n0.800832 0.999569 0.668839 Mg\n0.198736 0.999569 0.668839 Mg\n0.198736 0.199167 0.668839 Mg\n0.000431 0.199168 0.668839 Mg\n0.800832 0.801264 0.668839 Mg\n0.000431 0.801264 0.668839 Mg\n0.865875 0.134125 0.833077 Mg\n0.268250 0.134125 0.833077 Mg\n0.865875 0.731750 0.833077 Mg\n0.266531 0.533063 0.833449 Mg\n0.466936 0.733468 0.833449 Mg\n0.266531 0.733469 0.833449 Mg\n0.666667 0.333334 0.833448 Mg\n0.666538 0.133526 0.833361 Mg\n0.466988 0.133526 0.833361 Mg\n0.866474 0.333461 0.833361 Mg\n0.466988 0.333462 0.833361 Mg\n0.666538 0.533012 0.833361 Mg\n0.866474 0.533013 0.833361 Mg\n0.066567 0.533283 0.833685 Mg\n0.466716 0.533284 0.833685 Mg\n0.466716 0.933433 0.833685 Mg\n0.264899 0.331290 0.834410 Mg\n0.066391 0.331291 0.834410 Mg\n0.066391 0.735101 0.834410 Mg\n0.668710 0.735102 0.834410 Mg\n0.264899 0.933609 0.834410 Mg\n0.668710 0.933609 0.834410 Mg\n0.063336 0.126671 0.842907 Mg\n0.873329 0.936664 0.842907 Mg\n0.063336 0.936664 0.842907 Mg\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Fe"
],
"chemical_system": "Fe-Mg",
"density": 1.7705942013882257,
"density_atomic": 0.04349439742290317,
"volume": 3448.7200395380896,
"volume_molar": 13.845785013287427,
"formula_full": "Mg149 Fe1",
"formula_reduced": "Mg149Fe",
"formula_anonymous": "AB149",
"energy": -249.07205679,
"energy_per_atom": -1.6604803786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.07205679,
"band_gap": 0.0552999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0760802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.062000Z",
"spacegroup": 187
},
{
"id": "mp-1185642",
"created_at": "2022-09-04T14:46:27.093233Z",
"structure_string": "Mg149 Zn1\n1.0\n13.823068 -7.980757 -0.000000\n-0.000000 15.961512 0.000000\n0.000000 -0.000000 15.631200\nMg Zn\n149 1\ndirect\n0.197068 0.000953 -0.000000 Mg\n0.803885 0.000953 -0.000000 Mg\n0.197068 0.196115 -0.000000 Mg\n0.999047 0.196115 -0.000000 Mg\n0.399044 0.199523 -0.000000 Mg\n0.800477 0.199523 -0.000000 Mg\n0.599858 0.199716 -0.000000 Mg\n0.199165 0.398331 -0.000000 Mg\n0.399330 0.399385 -0.000000 Mg\n0.000055 0.399385 -0.000000 Mg\n0.599858 0.400141 -0.000000 Mg\n0.800284 0.400141 -0.000000 Mg\n0.199811 0.599906 -0.000000 Mg\n0.400094 0.599906 -0.000000 Mg\n0.600615 0.600669 -0.000000 Mg\n0.000055 0.600670 -0.000000 Mg\n0.800477 0.600956 -0.000000 Mg\n0.400094 0.800189 -0.000000 Mg\n0.199165 0.800834 -0.000000 Mg\n0.601669 0.800834 -0.000000 Mg\n0.803885 0.802932 -0.000000 Mg\n0.999047 0.802932 -0.000000 Mg\n0.600615 0.999946 -0.000000 Mg\n0.399330 0.999946 -0.000000 Mg\n0.065473 0.130945 0.163790 Mg\n0.065473 0.934527 0.163790 Mg\n0.869055 0.934527 0.163790 Mg\n0.066228 0.332206 0.166079 Mg\n0.265978 0.332206 0.166079 Mg\n0.667794 0.734022 0.166079 Mg\n0.066228 0.734022 0.166079 Mg\n0.667794 0.933772 0.166079 Mg\n0.265978 0.933772 0.166079 Mg\n0.266439 0.532878 0.166400 Mg\n0.266439 0.733560 0.166400 Mg\n0.467122 0.733561 0.166400 Mg\n0.466689 0.533310 0.166378 Mg\n0.066620 0.533311 0.166378 Mg\n0.466689 0.933379 0.166378 Mg\n0.666667 0.333333 0.166580 Mg\n0.466751 0.133325 0.166518 Mg\n0.666574 0.133325 0.166518 Mg\n0.466751 0.333426 0.166518 Mg\n0.866675 0.333426 0.166518 Mg\n0.666574 0.533249 0.166518 Mg\n0.866675 0.533249 0.166518 Mg\n0.267251 0.133626 0.167027 Mg\n0.866375 0.133626 0.167027 Mg\n0.866375 0.732749 0.167027 Mg\n0.000000 -0.000000 0.332230 Mg\n0.800432 0.999819 0.332916 Mg\n0.199386 0.999820 0.332916 Mg\n0.000180 0.199568 0.332916 Mg\n0.199386 0.199568 0.332916 Mg\n0.800432 0.800613 0.332916 Mg\n0.000180 0.800614 0.332916 Mg\n0.600251 0.999932 0.333044 Mg\n0.399680 0.999932 0.333044 Mg\n0.000069 0.399748 0.333044 Mg\n0.399680 0.399748 0.333044 Mg\n0.000069 0.600320 0.333044 Mg\n0.600251 0.600320 0.333044 Mg\n0.199889 0.399778 0.333022 Mg\n0.600221 0.800111 0.333022 Mg\n0.199889 0.800111 0.333022 Mg\n0.599977 0.199954 0.333177 Mg\n0.599977 0.400023 0.333177 Mg\n0.800046 0.400023 0.333177 Mg\n0.200014 0.600007 0.333195 Mg\n0.399993 0.600007 0.333195 Mg\n0.399993 0.799985 0.333195 Mg\n0.800091 0.199908 0.333382 Mg\n0.399819 0.199909 0.333382 Mg\n0.800091 0.600182 0.333382 Mg\n0.066499 0.132997 0.500000 Mg\n0.866804 0.133196 0.500000 Mg\n0.266393 0.133196 0.500000 Mg\n0.666592 0.133260 0.500000 Mg\n0.466669 0.133261 0.500000 Mg\n0.066403 0.332972 0.500000 Mg\n0.266570 0.332972 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866739 0.333408 0.500000 Mg\n0.466669 0.333408 0.500000 Mg\n0.266526 0.533053 0.500000 Mg\n0.466773 0.533227 0.500000 Mg\n0.066454 0.533227 0.500000 Mg\n0.866739 0.533332 0.500000 Mg\n0.666592 0.533332 0.500000 Mg\n0.266526 0.733474 0.500000 Mg\n0.466947 0.733474 0.500000 Mg\n0.066403 0.733430 0.500000 Mg\n0.667028 0.733430 0.500000 Mg\n0.866804 0.733607 0.500000 Mg\n0.066499 0.933501 0.500000 Mg\n0.867003 0.933501 0.500000 Mg\n0.466773 0.933546 0.500000 Mg\n0.266570 0.933597 0.500000 Mg\n0.667028 0.933597 0.500000 Mg\n0.800091 0.199908 0.666617 Mg\n0.399819 0.199909 0.666617 Mg\n0.800091 0.600182 0.666617 Mg\n0.200014 0.600007 0.666805 Mg\n0.399993 0.600007 0.666805 Mg\n0.399993 0.799985 0.666805 Mg\n0.599977 0.199954 0.666823 Mg\n0.599977 0.400023 0.666823 Mg\n0.800046 0.400023 0.666823 Mg\n0.199889 0.399778 0.666978 Mg\n0.600221 0.800111 0.666978 Mg\n0.199889 0.800111 0.666978 Mg\n0.600251 0.999932 0.666956 Mg\n0.399680 0.999932 0.666956 Mg\n0.000069 0.399748 0.666956 Mg\n0.399680 0.399748 0.666956 Mg\n0.000069 0.600320 0.666956 Mg\n0.600251 0.600320 0.666956 Mg\n0.800432 0.999819 0.667084 Mg\n0.199386 0.999820 0.667084 Mg\n0.000180 0.199568 0.667084 Mg\n0.199386 0.199568 0.667084 Mg\n0.800432 0.800613 0.667084 Mg\n0.000180 0.800614 0.667084 Mg\n0.000000 -0.000000 0.667769 Mg\n0.267251 0.133626 0.832973 Mg\n0.866375 0.133626 0.832973 Mg\n0.866375 0.732749 0.832973 Mg\n0.466751 0.133325 0.833482 Mg\n0.666574 0.133325 0.833482 Mg\n0.466751 0.333426 0.833482 Mg\n0.866675 0.333426 0.833482 Mg\n0.666574 0.533249 0.833482 Mg\n0.866675 0.533249 0.833482 Mg\n0.666667 0.333333 0.833420 Mg\n0.466689 0.533310 0.833622 Mg\n0.066620 0.533311 0.833622 Mg\n0.466689 0.933379 0.833622 Mg\n0.266439 0.532878 0.833600 Mg\n0.266439 0.733560 0.833600 Mg\n0.467122 0.733561 0.833600 Mg\n0.066228 0.332206 0.833920 Mg\n0.265978 0.332206 0.833920 Mg\n0.667794 0.734022 0.833920 Mg\n0.066228 0.734022 0.833920 Mg\n0.667794 0.933772 0.833920 Mg\n0.265978 0.933772 0.833920 Mg\n0.065473 0.130945 0.836210 Mg\n0.065473 0.934527 0.836210 Mg\n0.869055 0.934527 0.836210 Mg\n0.000000 -0.000000 -0.000000 Zn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 1.7751466785679675,
"density_atomic": 0.04349311027102134,
"volume": 3448.8221022892044,
"volume_molar": 13.846194770789804,
"formula_full": "Mg149 Zn1",
"formula_reduced": "Mg149Zn",
"formula_anonymous": "AB149",
"energy": -243.85994611000004,
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"energy_uncorrected": -243.85994611000004,
"band_gap": 0.5787,
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"total_magnetization": 0.0010162,
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"updated_at": "2021-11-28T01:37:35.255000Z",
"spacegroup": 187
},
{
"id": "mp-1186994",
"created_at": "2022-09-04T14:46:25.419974Z",
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"elements": [
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"chemical_system": "Mg-Pr",
"density": 1.8103102063397458,
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"updated_at": "2021-11-28T01:37:34.988000Z",
"spacegroup": 187
},
{
"id": "mp-662600",
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O\n0.474696 0.387266 0.250000 O\n0.856671 0.250000 0.564209 O\n0.474696 0.112734 0.250000 O\n0.152214 0.886397 0.750000 O\n",
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"elements": [
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],
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"formula_full": "La40 Ti22 S88 O12",
"formula_reduced": "La20Ti11(S22O3)2",
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"updated_at": "2021-11-28T01:34:59.517000Z",
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},
{
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{
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{
"id": "mp-866755",
"created_at": "2022-09-04T14:39:31.379402Z",
"structure_string": "Li1 Mg149\n1.0\n13.822148 -7.972367 0.000001\n0.007659 15.958001 0.000000\n0.000001 0.000000 15.657749\nLi Mg\n1 149\ndirect\n0.999996 0.000005 0.999997 Li\n0.198310 0.198317 0.999999 Mg\n0.999988 0.198303 0.000000 Mg\n0.800181 0.199821 0.999998 Mg\n0.399629 0.199818 0.999999 Mg\n0.599972 0.199953 0.999999 Mg\n0.399590 0.399677 0.999998 Mg\n0.000071 0.399676 0.999998 Mg\n0.199849 0.399710 0.999998 Mg\n0.800049 0.400030 0.999999 Mg\n0.599970 0.400031 0.999998 Mg\n0.200046 0.600029 0.999998 Mg\n0.399970 0.600032 0.999997 Mg\n0.800183 0.600373 0.999998 Mg\n0.600326 0.600413 0.999998 Mg\n0.000074 0.600411 0.999999 Mg\n0.399971 0.799956 0.999998 Mg\n0.600293 0.800153 0.999999 Mg\n0.199849 0.800152 0.999999 Mg\n0.801687 0.801693 0.999999 Mg\n0.999996 0.801704 0.000000 Mg\n0.600325 0.999930 0.999998 Mg\n0.399593 0.999929 0.999999 Mg\n0.801699 0.000012 0.999999 Mg\n0.198297 0.000005 0.999998 Mg\n0.066199 0.132378 0.165134 Mg\n0.867621 0.933799 0.165133 Mg\n0.066195 0.933803 0.165130 Mg\n0.666670 0.333326 0.166503 Mg\n0.466605 0.133364 0.166626 Mg\n0.666775 0.133365 0.166624 Mg\n0.466602 0.333226 0.166628 Mg\n0.866634 0.333224 0.166623 Mg\n0.666773 0.533395 0.166628 Mg\n0.866634 0.533395 0.166626 Mg\n0.866727 0.133269 0.166590 Mg\n0.266550 0.133273 0.166596 Mg\n0.866724 0.733448 0.166597 Mg\n0.266342 0.333034 0.166629 Mg\n0.066706 0.333037 0.166627 Mg\n0.066709 0.733654 0.166626 Mg\n0.666964 0.733656 0.166629 Mg\n0.666962 0.933293 0.166627 Mg\n0.266345 0.933291 0.166626 Mg\n0.066694 0.533343 0.166682 Mg\n0.466659 0.533341 0.166685 Mg\n0.466657 0.933305 0.166681 Mg\n0.266606 0.533197 0.166718 Mg\n0.266607 0.733392 0.166716 Mg\n0.466801 0.733392 0.166718 Mg\n0.999996 0.000006 0.332630 Mg\n0.800053 0.999902 0.332893 Mg\n0.199838 0.999904 0.332894 Mg\n0.199838 0.199948 0.332889 Mg\n0.000098 0.199948 0.332892 Mg\n0.800054 0.800164 0.332888 Mg\n0.000096 0.800165 0.332892 Mg\n0.400005 0.000052 0.333308 Mg\n0.600034 0.000049 0.333308 Mg\n0.400001 0.399967 0.333302 Mg\n0.999953 0.399967 0.333307 Mg\n0.999949 0.599997 0.333307 Mg\n0.600035 0.600002 0.333301 Mg\n0.599970 0.199958 0.333371 Mg\n0.599974 0.400028 0.333367 Mg\n0.800043 0.400031 0.333370 Mg\n0.399952 0.199981 0.333347 Mg\n0.800018 0.199984 0.333347 Mg\n0.800021 0.600049 0.333347 Mg\n0.200052 0.400120 0.333448 Mg\n0.200052 0.799949 0.333450 Mg\n0.599882 0.799950 0.333447 Mg\n0.199942 0.599975 0.333568 Mg\n0.400022 0.599979 0.333568 Mg\n0.400024 0.800059 0.333569 Mg\n0.066679 0.133339 0.500002 Mg\n0.266699 0.133343 0.500001 Mg\n0.866652 0.133345 0.500002 Mg\n0.666780 0.133560 0.500001 Mg\n0.466796 0.133559 0.500002 Mg\n0.066634 0.333213 0.500002 Mg\n0.266590 0.333210 0.500001 Mg\n0.866438 0.333217 0.500003 Mg\n0.466795 0.333221 0.500001 Mg\n0.666671 0.333327 0.500002 Mg\n0.866439 0.533202 0.500002 Mg\n0.666777 0.533202 0.500001 Mg\n0.066608 0.533298 0.500001 Mg\n0.466702 0.533298 0.500001 Mg\n0.266676 0.533336 0.500002 Mg\n0.266675 0.733324 0.500001 Mg\n0.466662 0.733323 0.500001 Mg\n0.866655 0.733300 0.500001 Mg\n0.666787 0.733408 0.500001 Mg\n0.066636 0.733407 0.500001 Mg\n0.866660 0.933321 0.500001 Mg\n0.066677 0.933321 0.500003 Mg\n0.666786 0.933366 0.500002 Mg\n0.266592 0.933364 0.500001 Mg\n0.466701 0.933390 0.500001 Mg\n0.199942 0.599976 0.666432 Mg\n0.400023 0.599978 0.666435 Mg\n0.400024 0.800059 0.666433 Mg\n0.200053 0.400121 0.666554 Mg\n0.200052 0.799947 0.666552 Mg\n0.599882 0.799950 0.666554 Mg\n0.399953 0.199981 0.666656 Mg\n0.800019 0.199985 0.666653 Mg\n0.800021 0.600050 0.666655 Mg\n0.599971 0.199959 0.666632 Mg\n0.599974 0.400029 0.666636 Mg\n0.800043 0.400031 0.666634 Mg\n0.400004 0.000052 0.666695 Mg\n0.600035 0.000048 0.666694 Mg\n0.400001 0.399966 0.666701 Mg\n0.999953 0.399967 0.666695 Mg\n0.999951 0.599997 0.666695 Mg\n0.600034 0.600001 0.666700 Mg\n0.800052 0.999902 0.667107 Mg\n0.199838 0.999904 0.667108 Mg\n0.199837 0.199948 0.667113 Mg\n0.000098 0.199947 0.667108 Mg\n0.800054 0.800164 0.667113 Mg\n0.000096 0.800165 0.667110 Mg\n0.999995 0.000005 0.667372 Mg\n0.266607 0.533198 0.833280 Mg\n0.266606 0.733391 0.833283 Mg\n0.466800 0.733391 0.833281 Mg\n0.066694 0.533343 0.833317 Mg\n0.466659 0.533340 0.833314 Mg\n0.466657 0.933304 0.833317 Mg\n0.266342 0.333034 0.833370 Mg\n0.066706 0.333038 0.833371 Mg\n0.066707 0.733653 0.833372 Mg\n0.666963 0.733654 0.833370 Mg\n0.666962 0.933294 0.833371 Mg\n0.266345 0.933292 0.833373 Mg\n0.866727 0.133269 0.833407 Mg\n0.266550 0.133274 0.833403 Mg\n0.866724 0.733449 0.833402 Mg\n0.466605 0.133364 0.833372 Mg\n0.666775 0.133366 0.833375 Mg\n0.466603 0.333226 0.833371 Mg\n0.866634 0.333223 0.833374 Mg\n0.666773 0.533395 0.833371 Mg\n0.866633 0.533394 0.833372 Mg\n0.666670 0.333327 0.833496 Mg\n0.066200 0.132378 0.834865 Mg\n0.867621 0.933800 0.834865 Mg\n0.066195 0.933804 0.834868 Mg\n",
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{
"id": "mp-683966",
"created_at": "2022-09-04T14:40:29.840286Z",
"structure_string": "Ga8 P24 N24 Cl72\n1.0\n11.234801 0.000000 0.000000\n0.000000 12.333667 0.000000\n0.000000 0.859316 24.938665\nGa P N Cl\n8 24 24 72\ndirect\n0.924742 0.095450 0.869163 Ga\n0.075258 0.904550 0.130837 Ga\n0.612228 0.658971 0.118362 Ga\n0.112228 0.341029 0.381638 Ga\n0.387772 0.341029 0.881638 Ga\n0.575258 0.095450 0.369163 Ga\n0.424742 0.904550 0.630837 Ga\n0.887772 0.658971 0.618362 Ga\n0.459039 0.164967 0.121803 P\n0.665964 0.529098 0.681329 P\n0.456728 0.471518 0.628840 P\n0.696926 0.973419 0.930881 P\n0.812194 0.976336 0.317184 P\n0.841822 0.526011 0.067848 P\n0.341822 0.473989 0.432152 P\n0.540961 0.835033 0.878197 P\n0.959039 0.835033 0.378197 P\n0.043272 0.471518 0.128840 P\n0.196926 0.026581 0.569119 P\n0.334036 0.470902 0.318671 P\n0.543272 0.528482 0.371160 P\n0.803074 0.973419 0.430881 P\n0.165964 0.470902 0.818671 P\n0.040961 0.164967 0.621803 P\n0.303074 0.026581 0.069119 P\n0.658178 0.526011 0.567848 P\n0.158178 0.473989 0.932152 P\n0.687806 0.976336 0.817184 P\n0.834036 0.529098 0.181329 P\n0.956728 0.528482 0.871160 P\n0.312194 0.023664 0.182816 P\n0.187806 0.023664 0.682816 P\n0.406955 0.117845 0.177390 N\n0.273173 0.434456 0.377246 N\n0.528136 0.502596 0.681142 N\n0.593045 0.882155 0.822610 N\n0.726827 0.565544 0.622754 N\n0.471864 0.497404 0.318858 N\n0.260476 0.992713 0.627491 N\n0.226827 0.434456 0.877246 N\n0.979240 0.498199 0.073066 N\n0.603016 0.877784 0.930849 N\n0.739524 0.007287 0.372509 N\n0.103016 0.122216 0.569151 N\n0.239524 0.992713 0.127491 N\n0.773173 0.565544 0.122754 N\n0.020760 0.501801 0.926934 N\n0.896984 0.877784 0.430849 N\n0.093045 0.117845 0.677390 N\n0.479240 0.501801 0.426934 N\n0.396984 0.122216 0.069151 N\n0.971864 0.502596 0.181142 N\n0.520760 0.498199 0.573066 N\n0.760476 0.007287 0.872509 N\n0.028136 0.497404 0.818858 N\n0.906955 0.882155 0.322610 N\n0.567498 0.194812 0.439335 Cl\n0.673794 0.825558 0.117984 Cl\n0.578594 0.196924 0.296508 Cl\n0.202779 0.541347 0.128974 Cl\n0.613778 0.111879 0.785821 Cl\n0.756239 0.402162 0.713349 Cl\n0.113778 0.888121 0.714179 Cl\n0.886222 0.111879 0.285821 Cl\n0.743332 0.398031 0.538342 Cl\n0.376040 0.893750 0.038943 Cl\n0.674590 0.934481 0.482597 Cl\n0.453319 0.327277 0.120413 Cl\n0.123960 0.893750 0.538943 Cl\n0.432502 0.805188 0.560665 Cl\n0.046681 0.327277 0.620413 Cl\n0.364927 0.862615 0.880573 Cl\n0.555368 0.034352 0.630732 Cl\n0.756668 0.398031 0.038342 Cl\n0.067498 0.805188 0.060665 Cl\n0.584399 0.688303 0.365945 Cl\n0.876040 0.106250 0.461057 Cl\n0.817659 0.641596 0.011797 Cl\n0.193659 0.063019 0.237989 Cl\n0.256239 0.597838 0.786651 Cl\n0.915601 0.688303 0.865945 Cl\n0.826206 0.825558 0.617984 Cl\n0.506879 0.611982 0.188483 Cl\n0.055368 0.965648 0.869268 Cl\n0.623960 0.106250 0.961057 Cl\n0.693659 0.936981 0.262011 Cl\n0.243761 0.597838 0.286651 Cl\n0.078594 0.803076 0.203492 Cl\n0.306341 0.063019 0.737989 Cl\n0.421406 0.803076 0.703492 Cl\n0.932502 0.194812 0.939335 Cl\n0.806341 0.936981 0.762011 Cl\n0.243332 0.601969 0.961658 Cl\n0.797221 0.458653 0.871026 Cl\n0.702779 0.458653 0.371026 Cl\n0.173794 0.174442 0.382016 Cl\n0.484556 0.385544 0.952979 Cl\n0.984556 0.614456 0.547021 Cl\n0.825410 0.934481 0.982597 Cl\n0.304417 0.353675 0.268004 Cl\n0.325410 0.065519 0.517403 Cl\n0.317659 0.358404 0.488203 Cl\n0.084399 0.311697 0.134055 Cl\n0.993121 0.611982 0.688483 Cl\n0.195583 0.353675 0.768004 Cl\n0.006879 0.388018 0.311517 Cl\n0.493121 0.388018 0.811517 Cl\n0.953319 0.672723 0.379587 Cl\n0.386222 0.888121 0.214179 Cl\n0.944632 0.034352 0.130732 Cl\n0.256668 0.601969 0.461658 Cl\n0.444632 0.965648 0.369268 Cl\n0.015444 0.385544 0.452979 Cl\n0.921406 0.196924 0.796508 Cl\n0.174590 0.065519 0.017403 Cl\n0.515444 0.614456 0.047021 Cl\n0.135073 0.862615 0.380573 Cl\n0.297221 0.541347 0.628974 Cl\n0.182341 0.358404 0.988203 Cl\n0.326206 0.174442 0.882016 Cl\n0.546681 0.672723 0.879587 Cl\n0.635073 0.137385 0.119427 Cl\n0.415601 0.311697 0.634055 Cl\n0.743761 0.402162 0.213349 Cl\n0.682341 0.641596 0.511797 Cl\n0.695583 0.646325 0.731996 Cl\n0.864927 0.137385 0.619427 Cl\n0.804417 0.646325 0.231996 Cl\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Ga",
"P",
"N",
"Cl"
],
"chemical_system": "Cl-Ga-N-P",
"density": 2.0133773257556773,
"density_atomic": 0.037040698289619284,
"volume": 3455.6583949680075,
"volume_molar": 16.25817286951017,
"formula_full": "Ga8 P24 N24 Cl72",
"formula_reduced": "GaP3(NCl3)3",
"formula_anonymous": "AB3C3D9",
"energy": -629.99118877,
"energy_per_atom": -4.921806162265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.11918877,
"band_gap": 3.9061,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.673000Z",
"spacegroup": 14
},
{
"id": "mp-1207296",
"created_at": "2022-09-04T14:42:26.685958Z",
"structure_string": "Li1 Ho3 S6\n1.0\n4.834722 -8.708393 0.000000\n4.834722 8.708393 0.000000\n0.000000 0.000000 41.039231\nLi Ho S\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.231064 S\n0.000000 0.000000 0.768936 S\n0.244895 0.994835 0.000000 S\n0.755105 0.005165 0.000000 S\n0.994835 0.244895 0.000000 S\n0.005165 0.755105 0.000000 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Ho",
"S"
],
"chemical_system": "Ho-Li-S",
"density": 0.33353863340883616,
"density_atomic": 0.00289375169743972,
"volume": 3455.7215150310285,
"volume_molar": 208.10841390877314,
"formula_full": "Li1 Ho3 S6",
"formula_reduced": "Li(HoS2)3",
"formula_anonymous": "AB3C6",
"energy": -34.43289041,
"energy_per_atom": -3.443289041,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.41489041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2033239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.172000Z",
"spacegroup": 65
}
]
}