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{
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{
"id": "mp-1031258",
"created_at": "2022-09-04T14:42:18.202439Z",
"structure_string": "K1 Mg6 B1 O8\n1.0\n7.934509 0.000000 -0.000000\n-0.000000 4.666338 0.000000\n0.000000 0.000000 4.666338\nK Mg B O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 K\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256520 -0.000000 0.500000 Mg\n0.743480 0.000000 0.500000 Mg\n0.256520 0.500000 -0.000000 Mg\n0.743480 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 B\n0.328681 -0.000000 0.000000 O\n0.671319 0.000000 -0.000000 O\n0.249939 0.500000 0.500000 O\n0.750061 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1225947",
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"structure_string": "Hg4 C6 I10 N2\n1.0\n8.631939 7.666724 0.000000\n-8.631939 7.666724 0.000000\n0.000000 0.033161 7.928162\nHg C I N\n4 6 10 2\ndirect\n0.182282 0.318774 0.337523 Hg\n0.682295 0.820856 0.340002 Hg\n0.820856 0.682295 0.840002 Hg\n0.318774 0.182282 0.837523 Hg\n0.752250 0.256635 0.436796 C\n0.256635 0.752250 0.936796 C\n0.880773 0.131649 0.587908 C\n0.131649 0.880773 0.087908 C\n0.688379 0.318192 0.366062 C\n0.318192 0.688379 0.866062 C\n0.583029 0.419286 0.260023 I\n0.419286 0.583029 0.760023 I\n0.119000 0.244577 0.959975 I\n0.754386 0.880955 0.958560 I\n0.880955 0.754386 0.458560 I\n0.244577 0.119000 0.459975 I\n0.145777 0.539824 0.344155 I\n0.463452 0.864331 0.350112 I\n0.864331 0.463452 0.850112 I\n0.539824 0.145777 0.844155 I\n0.819635 0.191265 0.514054 N\n0.191265 0.819635 0.014054 N\n",
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"volume": 1049.3508123409106,
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"updated_at": "2021-11-28T01:35:43.158000Z",
"spacegroup": 9
},
{
"id": "mp-766664",
"created_at": "2022-09-04T14:42:18.449304Z",
"structure_string": "Li12 Fe12 Si12 O48\n1.0\n5.474621 0.000000 0.000000\n0.000000 8.252104 0.000000\n0.000000 0.000000 18.747251\nLi Fe Si O\n12 12 12 48\ndirect\n0.020478 0.076529 0.082574 Li\n0.483805 0.577137 0.084473 Li\n0.005985 0.420323 0.249015 Li\n0.505985 0.920323 0.250985 Li\n0.983805 0.077137 0.415527 Li\n0.520478 0.576529 0.417426 Li\n0.020478 0.423471 0.582574 Li\n0.483805 0.922863 0.584473 Li\n0.005985 0.079677 0.749015 Li\n0.505985 0.579677 0.750985 Li\n0.983805 0.422863 0.915527 Li\n0.520478 0.923471 0.917426 Li\n0.001104 0.749259 0.999669 Fe\n0.501104 0.250741 0.000331 Fe\n0.509525 0.248319 0.166874 Fe\n0.007395 0.749777 0.166279 Fe\n0.507395 0.249777 0.333721 Fe\n0.009525 0.748319 0.333126 Fe\n0.001104 0.750741 0.499669 Fe\n0.501104 0.249259 0.500331 Fe\n0.509525 0.251681 0.666874 Fe\n0.007395 0.750223 0.666279 Fe\n0.507395 0.250223 0.833721 Fe\n0.009525 0.751681 0.833126 Fe\n0.002431 0.402509 0.082626 Si\n0.506869 0.902871 0.083494 Si\n0.009537 0.095658 0.249840 Si\n0.509537 0.595658 0.250160 Si\n0.006869 0.402871 0.416506 Si\n0.502431 0.902509 0.417374 Si\n0.002431 0.097491 0.582626 Si\n0.506869 0.597129 0.583494 Si\n0.009537 0.404342 0.749840 Si\n0.509537 0.904342 0.750160 Si\n0.006869 0.097129 0.916506 Si\n0.502431 0.597491 0.917374 Si\n0.500607 0.486371 0.988791 O\n0.000607 0.513629 0.011209 O\n0.502725 0.015680 0.012703 O\n0.746689 0.776099 0.083331 O\n0.263417 0.777835 0.083033 O\n0.245181 0.276725 0.083324 O\n0.762108 0.276212 0.083255 O\n0.009657 0.515111 0.153758 O\n0.508688 0.013448 0.155404 O\n0.010695 0.984856 0.178158 O\n0.509003 0.483115 0.179188 O\n0.268798 0.722372 0.249894 O\n0.751425 0.721535 0.249792 O\n0.768798 0.222372 0.250106 O\n0.251425 0.221535 0.250208 O\n0.009003 0.983115 0.320812 O\n0.510695 0.484856 0.321842 O\n0.008688 0.513448 0.344596 O\n0.509657 0.015111 0.346242 O\n0.262108 0.776212 0.416745 O\n0.745181 0.776725 0.416676 O\n0.763417 0.277835 0.416967 O\n0.246689 0.276099 0.416669 O\n0.002725 0.515680 0.487297 O\n0.500607 0.013629 0.488791 O\n0.000607 0.986371 0.511209 O\n0.502725 0.484320 0.512703 O\n0.746689 0.723901 0.583331 O\n0.263417 0.722165 0.583033 O\n0.245181 0.223275 0.583324 O\n0.762108 0.223788 0.583255 O\n0.009657 0.984889 0.653758 O\n0.508688 0.486552 0.655404 O\n0.010695 0.515144 0.678158 O\n0.509003 0.016885 0.679188 O\n0.751425 0.778465 0.749792 O\n0.268798 0.777628 0.749894 O\n0.251425 0.278465 0.750208 O\n0.768798 0.277628 0.750106 O\n0.009003 0.516885 0.820812 O\n0.510695 0.015144 0.821842 O\n0.008688 0.986552 0.844596 O\n0.509657 0.484889 0.846242 O\n0.262108 0.723788 0.916745 O\n0.745181 0.723275 0.916676 O\n0.763417 0.222165 0.916967 O\n0.246689 0.223901 0.916669 O\n0.002725 0.984320 0.987297 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 3.6436677804133333,
"density_atomic": 0.09917973427065922,
"volume": 846.9472177729971,
"volume_molar": 6.071946859189716,
"formula_full": "Li12 Fe12 Si12 O48",
"formula_reduced": "LiFeSiO4",
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"energy": -637.40816185,
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"updated_at": "2021-11-28T01:35:44.700000Z",
"spacegroup": 33
},
{
"id": "mp-17972",
"created_at": "2022-09-04T14:42:24.070806Z",
"structure_string": "Zn4 Hg4 O2 F12\n1.0\n0.000000 5.316001 5.316001\n5.316001 0.000000 5.316001\n5.316001 5.316001 0.000000\nZn Hg O F\n4 4 2 12\ndirect\n0.125000 0.125000 0.625000 Zn\n0.125000 0.625000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.125000 Zn\n0.625000 0.625000 0.125000 Hg\n0.625000 0.125000 0.625000 Hg\n0.125000 0.625000 0.625000 Hg\n0.625000 0.625000 0.625000 Hg\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.049478 0.450522 0.049478 F\n0.799478 0.200522 0.799478 F\n0.049478 0.049478 0.450522 F\n0.450522 0.049478 0.049478 F\n0.049478 0.450522 0.450522 F\n0.450522 0.450522 0.049478 F\n0.450522 0.049478 0.450522 F\n0.200522 0.799478 0.799478 F\n0.799478 0.200522 0.200522 F\n0.200522 0.799478 0.200522 F\n0.799478 0.799478 0.200522 F\n0.200522 0.200522 0.799478 F\n",
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"elements": [
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"formula_full": "Zn4 Hg4 O2 F12",
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"updated_at": "2021-11-28T01:35:45.390000Z",
"spacegroup": 227
},
{
"id": "mp-1029572",
"created_at": "2022-09-04T14:42:24.019979Z",
"structure_string": "Ca16 Ti16 N32\n1.0\n4.996940 0.000000 0.000000\n0.000000 10.065231 0.000000\n0.000000 0.000000 17.152658\nCa Ti N\n16 16 32\ndirect\n0.740753 0.996625 0.437416 Ca\n0.240753 0.503375 0.562584 Ca\n0.259247 0.496625 0.062584 Ca\n0.759247 0.003375 0.937416 Ca\n0.259247 0.003375 0.562584 Ca\n0.759247 0.496625 0.437416 Ca\n0.740753 0.503375 0.937416 Ca\n0.240753 0.996625 0.062584 Ca\n0.751655 0.252632 0.312569 Ca\n0.251655 0.247368 0.687431 Ca\n0.248345 0.752632 0.187431 Ca\n0.748345 0.747368 0.812569 Ca\n0.248345 0.747368 0.687431 Ca\n0.748345 0.752632 0.312569 Ca\n0.751655 0.247368 0.812569 Ca\n0.251655 0.252632 0.187431 Ca\n0.701437 0.022728 0.187419 Ti\n0.201437 0.477272 0.812581 Ti\n0.298563 0.522728 0.312581 Ti\n0.798563 0.977272 0.687419 Ti\n0.298563 0.977272 0.812581 Ti\n0.798563 0.522728 0.187419 Ti\n0.701437 0.477272 0.687419 Ti\n0.201437 0.022728 0.312581 Ti\n0.789272 0.272748 0.062130 Ti\n0.289272 0.227252 0.937870 Ti\n0.210728 0.772748 0.437870 Ti\n0.710728 0.727252 0.562130 Ti\n0.210728 0.727252 0.937870 Ti\n0.710728 0.772748 0.062130 Ti\n0.789272 0.227252 0.562130 Ti\n0.289272 0.272748 0.437870 Ti\n0.674899 0.498871 0.298259 N\n0.174899 0.001129 0.701741 N\n0.325101 0.998871 0.201741 N\n0.825101 0.501129 0.798259 N\n0.325101 0.501129 0.701741 N\n0.825101 0.998871 0.298259 N\n0.674899 0.001129 0.798259 N\n0.174899 0.498871 0.201741 N\n0.668298 0.255882 0.451912 N\n0.168298 0.244118 0.548088 N\n0.331702 0.755882 0.048088 N\n0.831702 0.744118 0.951912 N\n0.331702 0.744118 0.548088 N\n0.831702 0.755882 0.451912 N\n0.668298 0.244118 0.951912 N\n0.168298 0.255882 0.048088 N\n0.746259 0.459706 0.076910 N\n0.246259 0.040294 0.923090 N\n0.253741 0.959706 0.423090 N\n0.753741 0.540294 0.576910 N\n0.253741 0.540294 0.923090 N\n0.753741 0.959706 0.076910 N\n0.746259 0.040294 0.576910 N\n0.246259 0.459706 0.423090 N\n0.733416 0.210006 0.172612 N\n0.233416 0.289994 0.827388 N\n0.266584 0.710006 0.327388 N\n0.766584 0.789994 0.672612 N\n0.266584 0.789994 0.827388 N\n0.766584 0.710006 0.172612 N\n0.733416 0.289994 0.672612 N\n0.233416 0.210006 0.327388 N\n",
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{
"id": "mp-1019804",
"created_at": "2022-09-04T14:42:21.893756Z",
"structure_string": "K4 B4 S8 O32\n1.0\n9.226106 0.000000 0.000000\n0.000000 9.226106 0.000000\n0.000000 0.000000 7.542768\nK B S O\n4 4 8 32\ndirect\n0.500000 0.000000 0.436262 K\n0.500000 0.000000 0.936262 K\n0.000000 0.500000 0.563738 K\n0.000000 0.500000 0.063738 K\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.846116 0.153884 0.250000 S\n0.846116 0.846116 0.750000 S\n0.153884 0.153884 0.750000 S\n0.153884 0.846116 0.250000 S\n0.653884 0.346116 0.750000 S\n0.653884 0.653884 0.250000 S\n0.346116 0.346116 0.250000 S\n0.346116 0.653884 0.750000 S\n0.295660 0.874039 0.178062 O\n0.295660 0.125961 0.678062 O\n0.704340 0.874039 0.678062 O\n0.704340 0.125961 0.178062 O\n0.374039 0.795660 0.678062 O\n0.374039 0.204340 0.178062 O\n0.625961 0.795660 0.178062 O\n0.625961 0.204340 0.678062 O\n0.204340 0.625961 0.821938 O\n0.204340 0.374039 0.321938 O\n0.795660 0.625961 0.321938 O\n0.795660 0.374039 0.821938 O\n0.125961 0.704340 0.321938 O\n0.125961 0.295660 0.821938 O\n0.874039 0.704340 0.821938 O\n0.874039 0.295660 0.321938 O\n0.467005 0.370769 0.391532 O\n0.467005 0.629231 0.891532 O\n0.532995 0.370769 0.891532 O\n0.532995 0.629231 0.391532 O\n0.870769 0.967005 0.891532 O\n0.870769 0.032995 0.391532 O\n0.129231 0.967005 0.391532 O\n0.129231 0.032995 0.891532 O\n0.032995 0.129231 0.608468 O\n0.032995 0.870769 0.108468 O\n0.967005 0.129231 0.108468 O\n0.967005 0.870769 0.608468 O\n0.629231 0.532995 0.108468 O\n0.629231 0.467005 0.608468 O\n0.370769 0.532995 0.608468 O\n0.370769 0.467005 0.108468 O\n",
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"formula_full": "K4 B4 S8 O32",
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{
"id": "mp-1211812",
"created_at": "2022-09-04T14:42:22.128490Z",
"structure_string": "K4 Zr6 Fe1 Br18\n1.0\n10.493300 0.009962 -1.890116\n-3.544505 8.806855 -5.149055\n0.033801 0.002589 10.907634\nK Zr Fe Br\n4 6 1 18\ndirect\n0.653603 0.538649 0.227880 K\n0.346397 0.461351 0.772120 K\n0.686935 0.223920 0.563344 K\n0.313065 0.776080 0.436656 K\n0.152443 0.057299 0.234387 Zr\n0.847557 0.942701 0.765613 Zr\n0.858516 0.128417 0.135010 Zr\n0.141484 0.871583 0.864990 Zr\n0.147642 0.242966 0.045990 Zr\n0.852358 0.757034 0.954010 Zr\n0.000000 0.000000 0.000000 Fe\n0.007076 0.408504 0.196721 Br\n0.992924 0.591496 0.803279 Br\n0.327616 0.333018 0.310605 Br\n0.672384 0.666982 0.689395 Br\n0.322080 0.524197 0.100397 Br\n0.677920 0.475803 0.899603 Br\n0.003909 0.796286 0.208724 Br\n0.996091 0.203714 0.791276 Br\n0.700916 0.276293 0.288916 Br\n0.299084 0.723707 0.711084 Br\n0.316433 0.127315 0.903365 Br\n0.683567 0.872685 0.096635 Br\n0.013597 0.204314 0.407372 Br\n0.986403 0.795686 0.592628 Br\n0.320120 0.922956 0.109843 Br\n0.679880 0.077044 0.890157 Br\n0.332876 0.121096 0.503557 Br\n0.667124 0.878904 0.496443 Br\n",
"nsites": 29,
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