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{
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{
"id": "mp-1188724",
"created_at": "2022-09-04T14:40:16.605924Z",
"structure_string": "Fe12 C4\n1.0\n11.873679 0.000000 0.000000\n0.000000 14.266616 0.000000\n0.000000 0.000000 20.522858\nFe C\n12 4\ndirect\n0.161527 0.669050 0.064903 Fe\n0.338473 0.169050 0.435097 Fe\n0.838473 0.330950 0.564903 Fe\n0.661527 0.830950 0.935097 Fe\n0.838473 0.330950 0.935097 Fe\n0.661527 0.830950 0.564903 Fe\n0.161527 0.669050 0.435097 Fe\n0.338473 0.169050 0.064903 Fe\n0.654210 0.525691 0.250000 Fe\n0.845790 0.025691 0.250000 Fe\n0.345790 0.474309 0.750000 Fe\n0.154210 0.974309 0.750000 Fe\n0.524608 0.504532 0.250000 C\n0.975392 0.004532 0.250000 C\n0.475392 0.495468 0.750000 C\n0.024608 0.995468 0.750000 C\n",
"nsites": 16,
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"elements": [
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"C"
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"chemical_system": "C-Fe",
"density": 0.34303622258655975,
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"volume": 3476.5150670327484,
"volume_molar": 130.8503942995753,
"formula_full": "Fe12 C4",
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"updated_at": "2021-11-28T01:34:59.348000Z",
"spacegroup": 62
},
{
"id": "mp-29593",
"created_at": "2022-09-04T14:41:25.515621Z",
"structure_string": "Re8 P12 Cl96\n1.0\n15.983243 0.000000 0.000000\n0.000000 15.983243 0.000000\n0.000000 0.000000 13.609827\nRe P Cl\n8 12 96\ndirect\n0.373943 0.248044 0.000000 Re\n0.248044 0.626057 0.500000 Re\n0.751956 0.373943 0.500000 Re\n0.626057 0.751956 0.000000 Re\n0.126057 0.748044 0.000000 Re\n0.873943 0.251956 0.000000 Re\n0.748044 0.873943 0.500000 Re\n0.251956 0.126057 0.500000 Re\n0.376696 0.876696 0.750000 P\n0.876696 0.623304 0.250000 P\n0.123304 0.376696 0.250000 P\n0.623304 0.123304 0.750000 P\n0.623304 0.123304 0.250000 P\n0.123304 0.376696 0.750000 P\n0.876696 0.623304 0.750000 P\n0.376696 0.876696 0.250000 P\n0.500000 0.500000 0.250000 P\n0.500000 0.500000 0.750000 P\n0.000000 0.000000 0.750000 P\n0.000000 0.000000 0.250000 P\n0.452476 0.121833 0.000000 Cl\n0.121833 0.547524 0.500000 Cl\n0.878167 0.452476 0.500000 Cl\n0.547524 0.878167 0.000000 Cl\n0.047524 0.621833 0.000000 Cl\n0.952476 0.378167 0.000000 Cl\n0.621833 0.952476 0.500000 Cl\n0.378167 0.047524 0.500000 Cl\n0.499241 0.328298 0.000000 Cl\n0.328298 0.500759 0.500000 Cl\n0.671702 0.499241 0.500000 Cl\n0.500759 0.671702 0.000000 Cl\n0.000759 0.828298 0.000000 Cl\n0.999241 0.171702 0.000000 Cl\n0.828298 0.999241 0.500000 Cl\n0.171702 0.000759 0.500000 Cl\n0.293667 0.374198 0.000000 Cl\n0.374198 0.706333 0.500000 Cl\n0.625802 0.293667 0.500000 Cl\n0.706333 0.625802 0.000000 Cl\n0.206333 0.874198 0.000000 Cl\n0.793667 0.125802 0.000000 Cl\n0.874198 0.793667 0.500000 Cl\n0.125802 0.206333 0.500000 Cl\n0.376640 0.250579 0.171278 Cl\n0.250579 0.623360 0.671278 Cl\n0.749421 0.376640 0.671278 Cl\n0.623360 0.749421 0.171278 Cl\n0.123360 0.750579 0.828722 Cl\n0.876640 0.249421 0.828722 Cl\n0.750579 0.876640 0.328722 Cl\n0.249421 0.123360 0.328722 Cl\n0.623360 0.749421 0.828722 Cl\n0.749421 0.376640 0.328722 Cl\n0.250579 0.623360 0.328722 Cl\n0.376640 0.250579 0.828722 Cl\n0.876640 0.249421 0.171278 Cl\n0.123360 0.750579 0.171278 Cl\n0.249421 0.123360 0.671278 Cl\n0.750579 0.876640 0.671278 Cl\n0.251061 0.167909 0.000000 Cl\n0.167909 0.748939 0.500000 Cl\n0.832091 0.251061 0.500000 Cl\n0.748939 0.832091 0.000000 Cl\n0.248939 0.667909 0.000000 Cl\n0.751061 0.332091 0.000000 Cl\n0.667909 0.751061 0.500000 Cl\n0.332091 0.248939 0.500000 Cl\n0.278830 0.875987 0.663971 Cl\n0.875987 0.721170 0.163971 Cl\n0.124013 0.278830 0.163971 Cl\n0.721170 0.124013 0.663971 Cl\n0.221170 0.375987 0.336029 Cl\n0.778830 0.624013 0.336029 Cl\n0.375987 0.778830 0.836029 Cl\n0.624013 0.221170 0.836029 Cl\n0.721170 0.124013 0.336029 Cl\n0.124013 0.278830 0.836029 Cl\n0.875987 0.721170 0.836029 Cl\n0.278830 0.875987 0.336029 Cl\n0.778830 0.624013 0.663971 Cl\n0.221170 0.375987 0.663971 Cl\n0.624013 0.221170 0.163971 Cl\n0.375987 0.778830 0.163971 Cl\n0.376841 0.978157 0.831950 Cl\n0.978157 0.623159 0.331950 Cl\n0.021843 0.376841 0.331950 Cl\n0.623159 0.021843 0.831950 Cl\n0.123159 0.478157 0.168050 Cl\n0.876841 0.521843 0.168050 Cl\n0.478157 0.876841 0.668050 Cl\n0.521843 0.123159 0.668050 Cl\n0.623159 0.021843 0.168050 Cl\n0.021843 0.376841 0.668050 Cl\n0.978157 0.623159 0.668050 Cl\n0.376841 0.978157 0.168050 Cl\n0.876841 0.521843 0.831950 Cl\n0.123159 0.478157 0.831950 Cl\n0.521843 0.123159 0.331950 Cl\n0.478157 0.876841 0.331950 Cl\n0.598786 0.512532 0.165841 Cl\n0.512532 0.401214 0.665841 Cl\n0.487468 0.598786 0.665841 Cl\n0.401214 0.487468 0.165841 Cl\n0.901214 0.012532 0.834159 Cl\n0.098786 0.987468 0.834159 Cl\n0.012532 0.098786 0.334159 Cl\n0.987468 0.901214 0.334159 Cl\n0.401214 0.487468 0.834159 Cl\n0.487468 0.598786 0.334159 Cl\n0.512532 0.401214 0.334159 Cl\n0.598786 0.512532 0.834159 Cl\n0.098786 0.987468 0.165841 Cl\n0.901214 0.012532 0.165841 Cl\n0.987468 0.901214 0.665841 Cl\n0.012532 0.098786 0.665841 Cl\n",
"nsites": 116,
"nelements": 3,
"elements": [
"Re",
"P",
"Cl"
],
"chemical_system": "Cl-P-Re",
"density": 2.5144961214041732,
"density_atomic": 0.03336380543902305,
"volume": 3476.8216177260106,
"volume_molar": 18.049921706342197,
"formula_full": "Re8 P12 Cl96",
"formula_reduced": "Re2(PCl8)3",
"formula_anonymous": "A2B3C24",
"energy": -473.5425834900001,
"energy_per_atom": -4.082263650775863,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 20.7035543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.445000Z",
"spacegroup": 135
},
{
"id": "mp-978251",
"created_at": "2022-09-04T14:42:47.825737Z",
"structure_string": "Cs1 Mg149\n1.0\n13.813389 -7.975168 0.000000\n0.000000 15.950335 0.000000\n0.000000 0.000000 15.794103\nCs Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Cs\n0.600398 0.200796 0.000000 Mg\n0.402296 0.201148 0.000000 Mg\n0.798852 0.201149 0.000000 Mg\n0.001996 0.213769 0.000000 Mg\n0.211773 0.213769 0.000000 Mg\n0.600398 0.399601 0.000000 Mg\n0.799204 0.399601 0.000000 Mg\n0.403063 0.403767 0.000000 Mg\n0.000703 0.403767 0.000000 Mg\n0.201962 0.403922 0.000000 Mg\n0.596233 0.596937 0.000000 Mg\n0.000703 0.596937 0.000000 Mg\n0.798852 0.597703 0.000000 Mg\n0.201121 0.600560 0.000000 Mg\n0.399440 0.600560 0.000000 Mg\n0.001996 0.788227 0.000000 Mg\n0.786231 0.788227 0.000000 Mg\n0.596078 0.798038 0.000000 Mg\n0.201962 0.798039 0.000000 Mg\n0.399440 0.798879 0.000000 Mg\n0.211773 0.998004 0.000000 Mg\n0.786231 0.998004 0.000000 Mg\n0.403063 0.999297 0.000000 Mg\n0.596233 0.999297 0.000000 Mg\n0.262819 0.131410 0.165114 Mg\n0.868590 0.131410 0.165114 Mg\n0.868590 0.737181 0.165114 Mg\n0.666666 0.333333 0.166190 Mg\n0.465509 0.132801 0.166366 Mg\n0.667291 0.132801 0.166366 Mg\n0.465509 0.332709 0.166366 Mg\n0.867199 0.332709 0.166366 Mg\n0.867199 0.534490 0.166366 Mg\n0.667291 0.534490 0.166366 Mg\n0.267108 0.534215 0.167237 Mg\n0.465784 0.732892 0.167237 Mg\n0.267108 0.732892 0.167237 Mg\n0.466548 0.533451 0.167962 Mg\n0.066903 0.533451 0.167962 Mg\n0.466548 0.933097 0.167962 Mg\n0.268865 0.336566 0.168102 Mg\n0.067701 0.336567 0.168102 Mg\n0.663434 0.731134 0.168102 Mg\n0.067701 0.731134 0.168102 Mg\n0.268865 0.932299 0.168102 Mg\n0.663434 0.932299 0.168102 Mg\n0.071126 0.142251 0.177182 Mg\n0.857749 0.928874 0.177182 Mg\n0.071126 0.928874 0.177182 Mg\n0.399909 0.199954 0.332523 Mg\n0.800046 0.199955 0.332523 Mg\n0.800046 0.600092 0.332523 Mg\n0.600047 0.200094 0.333046 Mg\n0.799905 0.399953 0.333046 Mg\n0.600047 0.399953 0.333046 Mg\n0.199801 0.599900 0.333766 Mg\n0.400100 0.599900 0.333766 Mg\n0.400100 0.800199 0.333766 Mg\n0.199927 0.399854 0.333705 Mg\n0.600146 0.800073 0.333705 Mg\n0.199927 0.800073 0.333705 Mg\n0.400832 0.000250 0.333901 Mg\n0.599417 0.000250 0.333901 Mg\n0.400832 0.400583 0.333901 Mg\n0.999749 0.400583 0.333901 Mg\n0.999749 0.599167 0.333901 Mg\n0.599417 0.599167 0.333901 Mg\n0.000000 0.000000 0.333932 Mg\n0.202151 0.000792 0.335949 Mg\n0.798642 0.000792 0.335949 Mg\n0.202151 0.201358 0.335949 Mg\n0.999208 0.201358 0.335949 Mg\n0.798642 0.797849 0.335949 Mg\n0.999208 0.797849 0.335949 Mg\n0.066744 0.133488 0.500000 Mg\n0.866214 0.133786 0.500000 Mg\n0.267572 0.133786 0.500000 Mg\n0.467054 0.134063 0.500000 Mg\n0.667009 0.134064 0.500000 Mg\n0.467054 0.332990 0.500000 Mg\n0.865937 0.332991 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.067111 0.334219 0.500000 Mg\n0.267108 0.334219 0.500000 Mg\n0.865937 0.532946 0.500000 Mg\n0.667009 0.532946 0.500000 Mg\n0.066792 0.533396 0.500000 Mg\n0.466604 0.533396 0.500000 Mg\n0.266933 0.533867 0.500000 Mg\n0.866214 0.732428 0.500000 Mg\n0.067111 0.732892 0.500000 Mg\n0.665781 0.732892 0.500000 Mg\n0.466133 0.733067 0.500000 Mg\n0.266933 0.733067 0.500000 Mg\n0.267108 0.932889 0.500000 Mg\n0.665781 0.932889 0.500000 Mg\n0.466604 0.933207 0.500000 Mg\n0.866512 0.933256 0.500000 Mg\n0.066744 0.933257 0.500000 Mg\n0.202151 0.000792 0.664051 Mg\n0.798642 0.000792 0.664051 Mg\n0.202151 0.201358 0.664051 Mg\n0.999208 0.201358 0.664051 Mg\n0.798642 0.797849 0.664051 Mg\n0.999208 0.797849 0.664051 Mg\n0.000000 0.000000 0.666068 Mg\n0.400832 0.000250 0.666099 Mg\n0.599417 0.000250 0.666099 Mg\n0.400832 0.400583 0.666099 Mg\n0.999749 0.400583 0.666099 Mg\n0.999749 0.599167 0.666099 Mg\n0.599417 0.599167 0.666099 Mg\n0.199927 0.399854 0.666295 Mg\n0.600146 0.800073 0.666295 Mg\n0.199927 0.800073 0.666295 Mg\n0.199801 0.599900 0.666233 Mg\n0.400100 0.599900 0.666233 Mg\n0.400100 0.800199 0.666233 Mg\n0.600047 0.200094 0.666954 Mg\n0.799905 0.399953 0.666954 Mg\n0.600047 0.399953 0.666954 Mg\n0.399909 0.199954 0.667477 Mg\n0.800046 0.199955 0.667477 Mg\n0.800046 0.600092 0.667477 Mg\n0.071126 0.142251 0.822818 Mg\n0.857749 0.928874 0.822818 Mg\n0.071126 0.928874 0.822818 Mg\n0.268865 0.336566 0.831898 Mg\n0.067701 0.336567 0.831898 Mg\n0.663434 0.731134 0.831898 Mg\n0.067701 0.731134 0.831898 Mg\n0.268865 0.932299 0.831898 Mg\n0.663434 0.932299 0.831898 Mg\n0.466548 0.533451 0.832038 Mg\n0.066903 0.533451 0.832038 Mg\n0.466548 0.933097 0.832038 Mg\n0.267108 0.534215 0.832763 Mg\n0.465784 0.732892 0.832763 Mg\n0.267108 0.732892 0.832763 Mg\n0.465509 0.132801 0.833634 Mg\n0.667291 0.132801 0.833634 Mg\n0.465509 0.332709 0.833634 Mg\n0.867199 0.332709 0.833634 Mg\n0.867199 0.534490 0.833634 Mg\n0.667291 0.534490 0.833634 Mg\n0.666666 0.333333 0.833811 Mg\n0.262819 0.131410 0.834886 Mg\n0.868590 0.131410 0.834886 Mg\n0.868590 0.737181 0.834886 Mg\n",
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"elements": [
"Cs",
"Mg"
],
"chemical_system": "Cs-Mg",
"density": 1.791508570548392,
"density_atomic": 0.04310486032087338,
"volume": 3479.886000868515,
"volume_molar": 13.970908883989122,
"formula_full": "Cs1 Mg149",
"formula_reduced": "CsMg149",
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"energy": -235.92929999,
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"updated_at": "2021-11-28T01:35:53.411000Z",
"spacegroup": 187
},
{
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"created_at": "2022-09-04T14:46:20.481226Z",
"structure_string": "Ho1 Mg149\n1.0\n13.878054 -8.012663 -0.000007\n-0.000152 16.025064 0.000014\n-0.000000 0.000013 15.656133\nHo Mg\n1 149\ndirect\n0.999992 0.999971 0.000024 Ho\n0.600039 0.200077 0.999999 Mg\n0.799371 0.200631 0.999999 Mg\n0.401261 0.200630 1.000000 Mg\n0.002690 0.204616 0.999999 Mg\n0.201926 0.204611 0.999998 Mg\n0.000157 0.400224 0.999997 Mg\n0.400069 0.400222 0.999999 Mg\n0.600039 0.399958 0.000002 Mg\n0.799925 0.399964 0.000002 Mg\n0.201487 0.402972 0.999999 Mg\n0.799368 0.598735 1.000000 Mg\n0.200460 0.600232 0.000001 Mg\n0.399774 0.600232 0.000001 Mg\n0.599774 0.599931 0.999995 Mg\n0.000159 0.599930 0.999998 Mg\n0.597032 0.798521 0.999999 Mg\n0.201485 0.798518 0.000002 Mg\n0.002681 0.798068 0.999996 Mg\n0.795367 0.798054 0.000000 Mg\n0.399771 0.799545 0.999997 Mg\n0.795368 0.997317 0.999998 Mg\n0.201932 0.997316 0.999999 Mg\n0.400075 0.999846 0.000000 Mg\n0.599774 0.999849 0.000000 Mg\n0.867905 0.132093 0.164746 Mg\n0.264177 0.132088 0.164747 Mg\n0.867914 0.735821 0.164749 Mg\n0.666664 0.333332 0.166068 Mg\n0.667317 0.133021 0.166510 Mg\n0.465708 0.133020 0.166511 Mg\n0.866982 0.332683 0.166506 Mg\n0.465703 0.332686 0.166510 Mg\n0.866979 0.534298 0.166510 Mg\n0.667312 0.534293 0.166508 Mg\n0.466636 0.533362 0.167182 Mg\n0.066727 0.533365 0.167181 Mg\n0.466637 0.933273 0.167179 Mg\n0.267107 0.534218 0.167267 Mg\n0.267109 0.732892 0.167268 Mg\n0.465780 0.732892 0.167264 Mg\n0.067972 0.335433 0.167592 Mg\n0.267463 0.335435 0.167588 Mg\n0.067969 0.732537 0.167589 Mg\n0.664566 0.732539 0.167592 Mg\n0.664569 0.932031 0.167592 Mg\n0.267461 0.932028 0.167590 Mg\n0.067872 0.135752 0.169460 Mg\n0.067881 0.932123 0.169462 Mg\n0.864248 0.932128 0.169461 Mg\n0.399632 0.199818 0.332833 Mg\n0.800185 0.199814 0.332830 Mg\n0.800184 0.600372 0.332834 Mg\n0.599949 0.199892 0.332703 Mg\n0.599946 0.400054 0.332705 Mg\n0.800106 0.400051 0.332705 Mg\n0.200559 0.000028 0.333456 Mg\n0.799471 0.000031 0.333457 Mg\n0.200559 0.200531 0.333458 Mg\n0.999967 0.200525 0.333454 Mg\n0.999970 0.799442 0.333453 Mg\n0.799474 0.799446 0.333456 Mg\n0.599753 0.000159 0.333699 Mg\n0.400404 0.000158 0.333705 Mg\n0.999838 0.400245 0.333701 Mg\n0.400409 0.400246 0.333702 Mg\n0.999843 0.599593 0.333699 Mg\n0.599756 0.599595 0.333701 Mg\n0.400114 0.599884 0.333586 Mg\n0.199766 0.599882 0.333585 Mg\n0.400116 0.800229 0.333585 Mg\n0.200168 0.400336 0.334090 Mg\n0.599672 0.799835 0.334091 Mg\n0.200164 0.799835 0.334092 Mg\n0.000002 -0.000000 0.334762 Mg\n0.267066 0.133532 0.500000 Mg\n0.866468 0.133534 0.499998 Mg\n0.066783 0.133566 0.499998 Mg\n0.667111 0.134072 0.500001 Mg\n0.466959 0.134073 0.500001 Mg\n0.466965 0.332894 0.499999 Mg\n0.865932 0.332892 0.500000 Mg\n0.666669 0.333331 0.500002 Mg\n0.266689 0.333480 0.500002 Mg\n0.066793 0.333484 0.499996 Mg\n0.865930 0.533043 0.499999 Mg\n0.667112 0.533045 0.499999 Mg\n0.467020 0.532980 0.500000 Mg\n0.065964 0.532979 0.500001 Mg\n0.266749 0.533494 0.500000 Mg\n0.866466 0.732935 0.499998 Mg\n0.666518 0.733308 0.500003 Mg\n0.066790 0.733312 0.499997 Mg\n0.266745 0.733253 0.499999 Mg\n0.466508 0.733255 0.499999 Mg\n0.066787 0.933219 0.500000 Mg\n0.866428 0.933214 0.500001 Mg\n0.266688 0.933211 0.500005 Mg\n0.666519 0.933210 0.500000 Mg\n0.467017 0.934034 0.499999 Mg\n0.999999 0.999999 0.665238 Mg\n0.200164 0.400330 0.665910 Mg\n0.599669 0.799838 0.665907 Mg\n0.200167 0.799835 0.665906 Mg\n0.400115 0.599884 0.666413 Mg\n0.199769 0.599885 0.666410 Mg\n0.400120 0.800234 0.666416 Mg\n0.599756 0.000162 0.666300 Mg\n0.400406 0.000161 0.666297 Mg\n0.999840 0.400245 0.666299 Mg\n0.400403 0.400247 0.666296 Mg\n0.999844 0.599592 0.666297 Mg\n0.599749 0.599592 0.666300 Mg\n0.200555 0.000025 0.666545 Mg\n0.799469 0.000030 0.666544 Mg\n0.200557 0.200531 0.666545 Mg\n0.999974 0.200533 0.666543 Mg\n0.999973 0.799441 0.666541 Mg\n0.799468 0.799439 0.666542 Mg\n0.599947 0.199892 0.667295 Mg\n0.599948 0.400055 0.667301 Mg\n0.800110 0.400058 0.667296 Mg\n0.399628 0.199816 0.667169 Mg\n0.800185 0.199813 0.667161 Mg\n0.800187 0.600377 0.667167 Mg\n0.067865 0.135747 0.830539 Mg\n0.067878 0.932118 0.830532 Mg\n0.864255 0.932133 0.830541 Mg\n0.067971 0.335433 0.832408 Mg\n0.267464 0.335435 0.832411 Mg\n0.067973 0.732536 0.832408 Mg\n0.664566 0.732542 0.832412 Mg\n0.664569 0.932030 0.832409 Mg\n0.267464 0.932029 0.832408 Mg\n0.267111 0.534222 0.832736 Mg\n0.267106 0.732888 0.832731 Mg\n0.465780 0.732890 0.832732 Mg\n0.466633 0.533361 0.832819 Mg\n0.066731 0.533361 0.832822 Mg\n0.466638 0.933272 0.832821 Mg\n0.667319 0.133019 0.833490 Mg\n0.465702 0.133017 0.833489 Mg\n0.866981 0.332680 0.833490 Mg\n0.465703 0.332684 0.833490 Mg\n0.866983 0.534296 0.833491 Mg\n0.667317 0.534294 0.833494 Mg\n0.666666 0.333329 0.833943 Mg\n0.867906 0.132088 0.835254 Mg\n0.264185 0.132092 0.835254 Mg\n0.867911 0.735820 0.835254 Mg\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:26.075000Z",
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{
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{
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"structure_string": "Sm2 Ag1 Sb3\n1.0\n9.256600 0.000000 0.000000\n0.000000 9.256600 0.000000\n0.000000 0.000000 40.654644\nSm Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242809 Sm\n0.500000 0.500000 0.757191 Sm\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.690803 Sb\n0.500000 0.500000 0.309197 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
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C\n0.635420 0.673138 0.737018 S\n0.135420 0.826862 0.262982 S\n0.364580 0.173138 0.762982 S\n0.864580 0.326862 0.237018 S\n0.364580 0.326862 0.262982 S\n0.864580 0.173138 0.737018 S\n0.635420 0.826862 0.237018 S\n0.135420 0.673138 0.762982 S\n0.595054 0.824773 0.578353 S\n0.095054 0.675227 0.421647 S\n0.404946 0.324773 0.921647 S\n0.904946 0.175227 0.078353 S\n0.404946 0.175227 0.421647 S\n0.904946 0.324773 0.578353 S\n0.595054 0.675227 0.078353 S\n0.095054 0.824773 0.921647 S\n0.405307 0.646068 0.460931 S\n0.905307 0.853932 0.539069 S\n0.594693 0.146068 0.039069 S\n0.094693 0.353932 0.960931 S\n0.594693 0.353932 0.539069 S\n0.094693 0.146068 0.460931 S\n0.405307 0.853932 0.960931 S\n0.905307 0.646068 0.039069 S\n0.720950 0.804474 0.373074 S\n0.220950 0.695526 0.626926 S\n0.279050 0.304474 0.126926 S\n0.779050 0.195526 0.873074 S\n0.279050 0.195526 0.626926 S\n0.779050 0.304474 0.373074 S\n0.720950 0.695526 0.873074 S\n0.220950 0.804474 0.126926 S\n0.273550 0.883541 0.730769 N\n0.773550 0.616459 0.269231 N\n0.726450 0.383541 0.769231 N\n0.226450 0.116459 0.230769 N\n0.726450 0.116459 0.269231 N\n0.226450 0.383541 0.730769 N\n0.273550 0.616459 0.230769 N\n0.773550 0.883541 0.769231 N\n0.766359 0.636011 0.560880 N\n0.266359 0.863989 0.439120 N\n0.233641 0.136011 0.939120 N\n0.733641 0.363989 0.060880 N\n0.233641 0.363989 0.439120 N\n0.733641 0.136011 0.560880 N\n0.766359 0.863989 0.060880 N\n0.266359 0.636011 0.939120 N\n0.341586 0.823920 0.752382 O\n0.841586 0.676080 0.247618 O\n0.658414 0.323920 0.747618 O\n0.158414 0.176080 0.252382 O\n0.658414 0.176080 0.247618 O\n0.158414 0.323920 0.752382 O\n0.341586 0.676080 0.252382 O\n0.841586 0.823920 0.747618 O\n0.279540 0.897180 0.673927 O\n0.779540 0.602820 0.326073 O\n0.720460 0.397180 0.826073 O\n0.220460 0.102820 0.173927 O\n0.720460 0.102820 0.326073 O\n0.220460 0.397180 0.673927 O\n0.279540 0.602820 0.173927 O\n0.779540 0.897180 0.826073 O\n0.202750 0.925998 0.766582 O\n0.702750 0.574002 0.233418 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"nsites": 288,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O-S",
"density": 2.1179538710328996,
"density_atomic": 0.08255453103170887,
"volume": 3488.603186291257,
"volume_molar": 7.294742862371685,
"formula_full": "Ag16 H128 C48 S32 N16 O48",
"formula_reduced": "AgH8C3S2NO3",
"formula_anonymous": "ABC2D3E3F8",
"energy": -1534.97359575,
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"energy_uncorrected": -1480.12559575,
"band_gap": 2.8787000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.250000Z",
"spacegroup": 61
},
{
"id": "mp-1187343",
"created_at": "2022-09-04T14:47:00.812684Z",
"structure_string": "Rb1 Mg149\n1.0\n13.882103 -8.014839 -0.000000\n-0.000000 16.029678 0.000000\n0.000000 0.000000 15.677933\nRb Mg\n1 149\ndirect\n0.000000 -0.000000 0.000000 Rb\n0.600550 0.201100 0.000000 Mg\n0.798871 0.201128 0.000000 Mg\n0.402258 0.201129 0.000000 Mg\n0.002407 0.212420 0.000000 Mg\n0.210013 0.212420 0.000000 Mg\n0.600550 0.399449 0.000000 Mg\n0.798900 0.399450 0.000000 Mg\n0.000527 0.403049 0.000000 Mg\n0.402522 0.403050 0.000000 Mg\n0.202020 0.404042 0.000000 Mg\n0.596950 0.597478 0.000000 Mg\n0.000527 0.597478 0.000000 Mg\n0.798871 0.597742 0.000000 Mg\n0.399337 0.600663 0.000000 Mg\n0.201326 0.600663 0.000000 Mg\n0.002407 0.789987 0.000000 Mg\n0.787580 0.789987 0.000000 Mg\n0.202020 0.797979 0.000000 Mg\n0.595958 0.797980 0.000000 Mg\n0.399337 0.798674 0.000000 Mg\n0.787580 0.997593 0.000000 Mg\n0.210013 0.997594 0.000000 Mg\n0.596950 0.999472 0.000000 Mg\n0.402522 0.999473 0.000000 Mg\n0.263240 0.131620 0.165212 Mg\n0.868380 0.131620 0.165212 Mg\n0.868380 0.736760 0.165212 Mg\n0.666667 0.333333 0.166235 Mg\n0.465793 0.133109 0.166527 Mg\n0.667317 0.133110 0.166527 Mg\n0.866890 0.332683 0.166527 Mg\n0.465793 0.332683 0.166527 Mg\n0.866890 0.534207 0.166527 Mg\n0.667317 0.534208 0.166527 Mg\n0.267100 0.534199 0.167345 Mg\n0.465801 0.732900 0.167345 Mg\n0.267100 0.732900 0.167345 Mg\n0.466490 0.533510 0.167842 Mg\n0.067021 0.533510 0.167842 Mg\n0.466490 0.932979 0.167842 Mg\n0.268493 0.336318 0.168103 Mg\n0.067826 0.336319 0.168103 Mg\n0.663682 0.731507 0.168103 Mg\n0.067826 0.731507 0.168103 Mg\n0.268493 0.932174 0.168103 Mg\n0.663682 0.932174 0.168103 Mg\n0.070597 0.141193 0.175905 Mg\n0.070597 0.929403 0.175905 Mg\n0.858807 0.929403 0.175905 Mg\n0.400096 0.200048 0.332726 Mg\n0.799952 0.200048 0.332726 Mg\n0.799952 0.599904 0.332726 Mg\n0.600104 0.200209 0.333095 Mg\n0.600104 0.399895 0.333095 Mg\n0.799791 0.399895 0.333095 Mg\n0.400048 0.599952 0.333867 Mg\n0.199904 0.599952 0.333867 Mg\n0.400048 0.800096 0.333867 Mg\n0.200087 0.400172 0.333851 Mg\n0.200087 0.799913 0.333851 Mg\n0.599828 0.799913 0.333851 Mg\n0.599380 0.000219 0.333984 Mg\n0.400839 0.000219 0.333984 Mg\n0.999781 0.400620 0.333984 Mg\n0.400839 0.400620 0.333984 Mg\n0.999781 0.599161 0.333984 Mg\n0.599380 0.599161 0.333984 Mg\n0.000000 -0.000000 0.333894 Mg\n0.201799 0.000557 0.335453 Mg\n0.798758 0.000557 0.335453 Mg\n0.201799 0.201242 0.335453 Mg\n0.999443 0.201242 0.335453 Mg\n0.999443 0.798201 0.335453 Mg\n0.798758 0.798201 0.335453 Mg\n0.066786 0.133571 0.500000 Mg\n0.866174 0.133826 0.500000 Mg\n0.267651 0.133826 0.500000 Mg\n0.667096 0.134125 0.500000 Mg\n0.467029 0.134125 0.500000 Mg\n0.467029 0.332904 0.500000 Mg\n0.865876 0.332904 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266891 0.334196 0.500000 Mg\n0.067305 0.334196 0.500000 Mg\n0.667096 0.532971 0.500000 Mg\n0.865876 0.532971 0.500000 Mg\n0.066803 0.533402 0.500000 Mg\n0.466599 0.533402 0.500000 Mg\n0.266899 0.533797 0.500000 Mg\n0.866174 0.732349 0.500000 Mg\n0.665804 0.733109 0.500000 Mg\n0.067305 0.733109 0.500000 Mg\n0.466203 0.733101 0.500000 Mg\n0.266899 0.733102 0.500000 Mg\n0.266891 0.932695 0.500000 Mg\n0.665804 0.932696 0.500000 Mg\n0.066786 0.933214 0.500000 Mg\n0.866429 0.933214 0.500000 Mg\n0.466599 0.933197 0.500000 Mg\n0.201799 0.000557 0.664547 Mg\n0.798758 0.000557 0.664547 Mg\n0.201799 0.201242 0.664547 Mg\n0.999443 0.201242 0.664547 Mg\n0.999443 0.798201 0.664547 Mg\n0.798758 0.798201 0.664547 Mg\n0.000000 -0.000000 0.666107 Mg\n0.599380 0.000219 0.666016 Mg\n0.400839 0.000219 0.666016 Mg\n0.999781 0.400620 0.666016 Mg\n0.400839 0.400620 0.666016 Mg\n0.999781 0.599161 0.666016 Mg\n0.599380 0.599161 0.666016 Mg\n0.200087 0.400172 0.666149 Mg\n0.200087 0.799913 0.666149 Mg\n0.599828 0.799913 0.666149 Mg\n0.400048 0.599952 0.666132 Mg\n0.199904 0.599952 0.666132 Mg\n0.400048 0.800096 0.666132 Mg\n0.600104 0.200209 0.666905 Mg\n0.600104 0.399895 0.666905 Mg\n0.799791 0.399895 0.666905 Mg\n0.400096 0.200048 0.667275 Mg\n0.799952 0.200048 0.667275 Mg\n0.799952 0.599904 0.667275 Mg\n0.070597 0.141193 0.824095 Mg\n0.070597 0.929403 0.824095 Mg\n0.858807 0.929403 0.824095 Mg\n0.268493 0.336318 0.831897 Mg\n0.067826 0.336319 0.831897 Mg\n0.663682 0.731507 0.831897 Mg\n0.067826 0.731507 0.831897 Mg\n0.268493 0.932174 0.831897 Mg\n0.663682 0.932174 0.831897 Mg\n0.466490 0.533510 0.832158 Mg\n0.067021 0.533510 0.832158 Mg\n0.466490 0.932979 0.832158 Mg\n0.267100 0.534199 0.832656 Mg\n0.465801 0.732900 0.832656 Mg\n0.267100 0.732900 0.832656 Mg\n0.465793 0.133109 0.833474 Mg\n0.667317 0.133110 0.833474 Mg\n0.866890 0.332683 0.833474 Mg\n0.465793 0.332683 0.833474 Mg\n0.866890 0.534207 0.833474 Mg\n0.667317 0.534208 0.833474 Mg\n0.666667 0.333333 0.833765 Mg\n0.263240 0.131620 0.834788 Mg\n0.868380 0.131620 0.834788 Mg\n0.868380 0.736760 0.834788 Mg\n",
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"elements": [
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],
"chemical_system": "Mg-Rb",
"density": 1.764381934792877,
"density_atomic": 0.04299543963940456,
"volume": 3488.742091208381,
"volume_molar": 14.006463965729088,
"formula_full": "Rb1 Mg149",
"formula_reduced": "RbMg149",
"formula_anonymous": "AB149",
"energy": -241.24587488,
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"band_gap": 0.0218000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0265205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.137000Z",
"spacegroup": 187
}
]
}