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{
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"structure_string": "Fe3 P2 O10\n1.0\n2.733606 6.769514 0.000000\n-2.733606 6.769514 0.000000\n0.000000 1.836726 4.826937\nFe P O\n3 2 10\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.886933 0.886933 0.863522 P\n0.113066 0.113066 0.136478 P\n0.171812 0.171812 0.813346 O\n0.186045 0.713024 0.787213 O\n0.713024 0.186045 0.787213 O\n0.200622 0.200622 0.275851 O\n0.828188 0.828188 0.186654 O\n0.813955 0.286976 0.212787 O\n0.286976 0.813955 0.212787 O\n0.799378 0.799378 0.724149 O\n0.642087 0.642087 0.553371 O\n0.357913 0.357913 0.446629 O\n",
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{
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"structure_string": "Cr4 H4 Se12 O32\n1.0\n14.020910 0.000000 0.000000\n0.000000 7.726939 0.000000\n0.000000 7.332140 7.813888\nCr H Se O\n4 4 12 32\ndirect\n0.334053 0.113832 0.548868 Cr\n0.165947 0.113832 0.048868 Cr\n0.665947 0.886168 0.451132 Cr\n0.834053 0.886168 0.951132 Cr\n0.199607 0.409504 0.498239 H\n0.300393 0.409504 0.998239 H\n0.800393 0.590496 0.501761 H\n0.699607 0.590496 0.001761 H\n0.197571 0.708348 0.925567 Se\n0.302429 0.708348 0.425567 Se\n0.802429 0.291652 0.074433 Se\n0.697571 0.291652 0.574433 Se\n0.393863 0.952019 0.939532 Se\n0.106137 0.952019 0.439532 Se\n0.606137 0.047981 0.060468 Se\n0.893863 0.047981 0.560468 Se\n0.491446 0.248039 0.289191 Se\n0.008554 0.248039 0.789191 Se\n0.508554 0.751961 0.710809 Se\n0.991446 0.751961 0.210809 Se\n0.267957 0.436933 0.467768 O\n0.232043 0.436933 0.967768 O\n0.732043 0.563067 0.532232 O\n0.767957 0.563067 0.032232 O\n0.214714 0.931189 0.714303 O\n0.285286 0.931189 0.214303 O\n0.785286 0.068811 0.285697 O\n0.714714 0.068811 0.785697 O\n0.398320 0.089730 0.731340 O\n0.101680 0.089730 0.231340 O\n0.601680 0.910270 0.268660 O\n0.898320 0.910270 0.768660 O\n0.271559 0.171740 0.389512 O\n0.228441 0.171740 0.889512 O\n0.728441 0.828260 0.610488 O\n0.771559 0.828260 0.110488 O\n0.953380 0.717722 0.076038 O\n0.546620 0.717722 0.576038 O\n0.046620 0.282278 0.923962 O\n0.453380 0.282278 0.423962 O\n0.609612 0.192187 0.350601 O\n0.890388 0.192187 0.850601 O\n0.390388 0.807813 0.649399 O\n0.109612 0.807813 0.149399 O\n0.987903 0.227723 0.472270 O\n0.512097 0.227723 0.972270 O\n0.012097 0.772277 0.527730 O\n0.487903 0.772277 0.027730 O\n0.797413 0.311305 0.470360 O\n0.702587 0.311305 0.970360 O\n0.202587 0.688695 0.529640 O\n0.297413 0.688695 0.029640 O\n",
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"elements": [
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],
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"density_atomic": 0.06142603407246047,
"volume": 846.5465951889199,
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"formula_full": "Cr4 H4 Se12 O32",
"formula_reduced": "CrHSe3O8",
"formula_anonymous": "ABC3D8",
"energy": -314.30510914,
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"updated_at": "2021-11-28T01:34:41.993000Z",
"spacegroup": 14
},
{
"id": "mp-38177",
"created_at": "2022-09-04T14:40:10.130836Z",
"structure_string": "Rb4 Zn2 I6\n1.0\n8.623584 0.000000 0.000000\n0.000000 7.134136 0.000000\n0.000000 2.708245 10.034928\nRb Zn I\n4 2 6\ndirect\n0.750000 0.339002 0.966484 Rb\n0.750000 0.825041 0.409060 Rb\n0.250000 0.174959 0.590940 Rb\n0.250000 0.660998 0.033516 Rb\n0.250000 0.063464 0.217367 Zn\n0.750000 0.936536 0.782633 Zn\n0.250000 0.195598 0.937600 I\n0.998771 0.734739 0.710643 I\n0.501229 0.734739 0.710643 I\n0.498771 0.265261 0.289357 I\n0.001229 0.265261 0.289357 I\n0.750000 0.804402 0.062400 I\n",
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"Zn",
"I"
],
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"density": 3.3194157044609502,
"density_atomic": 0.019437383483727748,
"volume": 617.3670448003433,
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"formula_full": "Rb4 Zn2 I6",
"formula_reduced": "Rb2ZnI3",
"formula_anonymous": "AB2C3",
"energy": -29.01899684,
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},
{
"id": "mp-1112599",
"created_at": "2022-09-04T14:40:07.559890Z",
"structure_string": "Cs2 K1 Au1 F6\n1.0\n0.000000 4.729190 4.729190\n4.729190 0.000000 4.729190\n4.729190 4.729190 0.000000\nCs K Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.228130 0.228130 0.771870 F\n0.228130 0.771870 0.771870 F\n0.771870 0.771870 0.228130 F\n0.228130 0.771870 0.228130 F\n0.771870 0.228130 0.771870 F\n0.771870 0.228130 0.228130 F\n",
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"elements": [
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"Au",
"F"
],
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"density": 4.834428908130572,
"density_atomic": 0.04727262474741665,
"volume": 211.53892032505513,
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"formula_full": "Cs2 K1 Au1 F6",
"formula_reduced": "Cs2KAuF6",
"formula_anonymous": "ABC2D6",
"energy": -41.1946993,
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"updated_at": "2021-11-28T01:34:49.131000Z",
"spacegroup": 225
},
{
"id": "mp-1388027",
"created_at": "2022-09-04T14:39:58.737809Z",
"structure_string": "Ca4 Ni4 O8\n1.0\n3.022103 0.000000 0.000000\n1.431565 8.422666 0.000000\n1.506871 1.116053 9.141463\nCa Ni O\n4 4 8\ndirect\n0.839724 0.237677 0.565460 Ca\n0.160276 0.762323 0.434540 Ca\n0.584743 0.141219 0.185197 Ca\n0.415257 0.858781 0.814803 Ca\n0.132106 0.543726 0.697044 Ni\n0.715475 0.197813 0.868894 Ni\n0.284525 0.802187 0.131106 Ni\n0.867894 0.456274 0.302956 Ni\n0.322638 0.594010 0.262543 O\n0.851147 0.814728 0.984500 O\n0.148853 0.185272 0.015500 O\n0.677362 0.405990 0.737457 O\n0.594111 0.694414 0.631340 O\n0.321622 0.113237 0.718995 O\n0.405889 0.305586 0.368660 O\n0.678378 0.886763 0.281005 O\n",
"nsites": 16,
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"elements": [
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"Ni",
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],
"chemical_system": "Ca-Ni-O",
"density": 3.732873990597338,
"density_atomic": 0.06876151483591417,
"volume": 232.68830010771072,
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"formula_full": "Ca4 Ni4 O8",
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"spacegroup": 2
},
{
"id": "mp-772647",
"created_at": "2022-09-04T14:39:58.613570Z",
"structure_string": "Li16 Cr16 P16 O64\n1.0\n5.050137 8.833184 0.000000\n-5.050137 8.833184 0.000000\n0.000000 2.888661 16.603359\nLi Cr P O\n16 16 16 64\ndirect\n0.815286 0.198270 0.003470 Li\n0.198270 0.815286 0.503470 Li\n0.574785 0.699728 0.252193 Li\n0.081755 0.252323 0.251498 Li\n0.313218 0.142578 0.003263 Li\n0.699728 0.574785 0.752193 Li\n0.812813 0.701157 0.003797 Li\n0.252323 0.081755 0.751498 Li\n0.142578 0.313218 0.503263 Li\n0.701157 0.812813 0.503797 Li\n0.575693 0.198145 0.251942 Li\n0.080462 0.755122 0.253571 Li\n0.313376 0.641205 0.004569 Li\n0.198145 0.575693 0.751942 Li\n0.755122 0.080462 0.753571 Li\n0.641205 0.313376 0.504569 Li\n0.266061 0.889468 0.128114 Cr\n0.766179 0.439371 0.130412 Cr\n0.889468 0.266061 0.628114 Cr\n0.439371 0.766179 0.630412 Cr\n0.339312 0.995959 0.382211 Cr\n0.883764 0.509381 0.377402 Cr\n0.995959 0.339312 0.882211 Cr\n0.509381 0.883764 0.877402 Cr\n0.265190 0.388008 0.128397 Cr\n0.771125 0.935837 0.129964 Cr\n0.388008 0.265190 0.628397 Cr\n0.935837 0.771125 0.629964 Cr\n0.838615 0.002139 0.382705 Cr\n0.383927 0.501919 0.379017 Cr\n0.002139 0.838615 0.882705 Cr\n0.501919 0.383927 0.879017 Cr\n0.918728 0.098614 0.190790 P\n0.098614 0.918728 0.690790 P\n0.984846 0.170186 0.437535 P\n0.536278 0.666575 0.439028 P\n0.170186 0.984846 0.937535 P\n0.666575 0.536278 0.939028 P\n0.420387 0.039686 0.189972 P\n0.915495 0.600029 0.191741 P\n0.039686 0.420387 0.689972 P\n0.600029 0.915495 0.691741 P\n0.485116 0.166656 0.437793 P\n0.038712 0.667255 0.439677 P\n0.166656 0.485116 0.937793 P\n0.667255 0.038712 0.939677 P\n0.416183 0.539870 0.190448 P\n0.539870 0.416183 0.690448 P\n0.340974 0.653117 0.117036 O\n0.076786 0.950778 0.203523 O\n0.569342 0.531309 0.203618 O\n0.752669 0.419509 0.009605 O\n0.653117 0.340974 0.617036 O\n0.553161 0.507175 0.436047 O\n0.242537 0.989562 0.011573 O\n0.938784 0.241381 0.184885 O\n0.950778 0.076786 0.703523 O\n0.123111 0.006975 0.430706 O\n0.531309 0.569342 0.703618 O\n0.419509 0.752669 0.509605 O\n0.507175 0.553161 0.936047 O\n0.470593 0.766274 0.359478 O\n0.990704 0.276476 0.361814 O\n0.450601 0.878156 0.177952 O\n0.989562 0.242537 0.511573 O\n0.241381 0.938784 0.684885 O\n0.006975 0.123111 0.930706 O\n0.692345 0.651712 0.450186 O\n0.850565 0.602282 0.113811 O\n0.308387 0.103911 0.265806 O\n0.801591 0.599013 0.264450 O\n0.766274 0.470593 0.859478 O\n0.276476 0.990704 0.861814 O\n0.878156 0.450601 0.677952 O\n0.345420 0.151300 0.115770 O\n0.073367 0.451323 0.203386 O\n0.336840 0.154269 0.447782 O\n0.651712 0.692345 0.950186 O\n0.602282 0.850565 0.613811 O\n0.103911 0.308387 0.765806 O\n0.599013 0.801591 0.764450 O\n0.574433 0.028559 0.202314 O\n0.747638 0.923447 0.011750 O\n0.151300 0.345420 0.615770 O\n0.054803 0.508867 0.434098 O\n0.245965 0.484801 0.010325 O\n0.938674 0.740528 0.187865 O\n0.451323 0.073367 0.703386 O\n0.154269 0.336839 0.947782 O\n0.627901 0.005757 0.433001 O\n0.028559 0.574433 0.702314 O\n0.923447 0.747638 0.511750 O\n0.508867 0.054803 0.934098 O\n0.489014 0.270023 0.360099 O\n0.971664 0.772621 0.361875 O\n0.484801 0.245965 0.510325 O\n0.450822 0.377714 0.176882 O\n0.740528 0.938674 0.687865 O\n0.005757 0.627901 0.933001 O\n0.195633 0.650118 0.450795 O\n0.856391 0.096645 0.112658 O\n0.805906 0.099165 0.263635 O\n0.302139 0.598887 0.266584 O\n0.270023 0.489014 0.860099 O\n0.772621 0.971664 0.861875 O\n0.377714 0.450822 0.676882 O\n0.650118 0.195633 0.950795 O\n0.833694 0.162984 0.446696 O\n0.096645 0.856391 0.612658 O\n0.099165 0.805906 0.763635 O\n0.598887 0.302139 0.766584 O\n0.162984 0.833694 0.946696 O\n",
"nsites": 112,
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"elements": [
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],
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"density": 2.7604837024743984,
"density_atomic": 0.07560867575567212,
"volume": 1481.3114881409335,
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"formula_full": "Li16 Cr16 P16 O64",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -868.41995738,
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"spacegroup": 9
},
{
"id": "mp-1222445",
"created_at": "2022-09-04T14:40:05.291498Z",
"structure_string": "Lu1 Al3 Fe7 Si2\n1.0\n0.000000 0.000000 4.823985\n-4.182816 4.195504 2.411993\n-4.206375 -4.219122 -2.411993\nLu Al Fe Si\n1 3 7 2\ndirect\n0.999340 0.996145 0.994824 Lu\n0.648731 0.341503 0.638965 Al\n0.351002 0.659613 0.361617 Al\n0.009158 0.348476 0.366792 Al\n0.002626 0.647587 0.652840 Fe\n0.726053 0.768147 0.220252 Fe\n0.280136 0.221569 0.781842 Fe\n0.502937 0.777778 0.783653 Fe\n0.491863 0.234569 0.218294 Fe\n0.501757 0.999149 0.497105 Fe\n0.996199 0.999149 0.497105 Fe\n0.492374 0.503158 0.993356 Si\n0.997825 0.503158 0.993356 Si\n",
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"elements": [
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],
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"formula_full": "Lu1 Al3 Fe7 Si2",
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},
{
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"energy_uncorrected": -511.99616909,
"band_gap": 1.3884000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.918000Z",
"spacegroup": 14
}
]
}