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{
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{
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{
"id": "mp-1042385",
"created_at": "2022-09-04T14:48:20.946401Z",
"structure_string": "Bi4 As8 O28\n1.0\n9.916377 0.000000 0.000000\n0.000000 7.597613 0.000000\n0.000000 3.389105 9.606236\nBi As O\n4 8 28\ndirect\n0.933704 0.186912 0.709895 Bi\n0.433704 0.813088 0.790105 Bi\n0.066296 0.813088 0.290105 Bi\n0.566296 0.186912 0.209895 Bi\n0.749195 0.590459 0.745049 As\n0.249195 0.409541 0.754951 As\n0.250805 0.409541 0.254951 As\n0.750805 0.590459 0.245049 As\n0.710347 0.966604 0.966530 As\n0.210347 0.033396 0.533470 As\n0.289653 0.033396 0.033470 As\n0.789653 0.966604 0.466530 As\n0.692244 0.137079 0.041367 O\n0.192244 0.862921 0.458633 O\n0.307756 0.862921 0.958633 O\n0.807756 0.137079 0.541367 O\n0.576247 0.627199 0.727984 O\n0.076247 0.372801 0.772016 O\n0.423753 0.372801 0.272016 O\n0.923753 0.627199 0.227984 O\n0.819596 0.621666 0.883726 O\n0.319596 0.378334 0.616274 O\n0.180404 0.378334 0.116274 O\n0.680404 0.621666 0.383726 O\n0.830725 0.748624 0.589004 O\n0.330725 0.251376 0.910996 O\n0.169275 0.251376 0.410996 O\n0.669275 0.748624 0.089004 O\n0.898087 0.993662 0.330807 O\n0.398087 0.006338 0.169193 O\n0.101913 0.006338 0.669193 O\n0.601913 0.993662 0.830807 O\n0.732357 0.379171 0.217967 O\n0.232357 0.620829 0.282033 O\n0.267643 0.620829 0.782033 O\n0.767643 0.379171 0.717967 O\n0.624394 0.979649 0.409232 O\n0.124394 0.020351 0.090768 O\n0.375606 0.020351 0.590768 O\n0.875606 0.979649 0.909232 O\n",
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{
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{
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"structure_string": "Li2 Mn1 Co3 O8\n1.0\n5.987415 -0.076971 0.026311\n-0.074857 5.773497 -0.033896\n2.818530 2.825231 4.179451\nLi Mn Co O\n2 1 3 8\ndirect\n0.500004 0.500002 0.499996 Li\n0.500001 0.999997 0.500000 Li\n0.999979 0.999996 0.999999 Mn\n0.000010 0.500000 0.000001 Co\n0.000004 0.499996 0.499997 Co\n0.000003 0.000003 0.500001 Co\n0.206015 0.746869 0.009485 O\n0.206076 0.252404 0.009529 O\n0.209676 0.717844 0.549450 O\n0.213086 0.223030 0.539275 O\n0.786912 0.776970 0.460728 O\n0.790326 0.282157 0.450551 O\n0.793925 0.747596 0.990471 O\n0.793984 0.253136 0.990518 O\n",
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{
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"structure_string": "Sr32 N16 F16\n1.0\n7.674218 -10.799604 0.000000\n7.674218 10.799604 0.000000\n0.000000 0.000000 7.602574\nSr N F\n32 16 16\ndirect\n0.630934 0.369066 0.515086 Sr\n0.352112 0.361095 0.250000 Sr\n0.638905 0.647888 0.250000 Sr\n0.127584 0.369849 0.017846 Sr\n0.630151 0.872416 0.017846 Sr\n0.369066 0.630934 0.015086 Sr\n0.630934 0.369066 0.984914 Sr\n0.629435 0.140268 0.750000 Sr\n0.360849 0.870798 0.750000 Sr\n0.129202 0.639151 0.750000 Sr\n0.859732 0.370565 0.750000 Sr\n0.647888 0.638905 0.750000 Sr\n0.361095 0.352112 0.750000 Sr\n0.130541 0.869459 0.518256 Sr\n0.369849 0.127584 0.517846 Sr\n0.872416 0.630151 0.517846 Sr\n0.630151 0.872416 0.482154 Sr\n0.127584 0.369849 0.482154 Sr\n0.369066 0.630934 0.484914 Sr\n0.126400 0.137136 0.250000 Sr\n0.862864 0.873600 0.250000 Sr\n0.639151 0.129202 0.250000 Sr\n0.370565 0.859732 0.250000 Sr\n0.140268 0.629435 0.250000 Sr\n0.870798 0.360849 0.250000 Sr\n0.869459 0.130541 0.018256 Sr\n0.130541 0.869459 0.981744 Sr\n0.369849 0.127584 0.982154 Sr\n0.872416 0.630151 0.982154 Sr\n0.137136 0.126400 0.750000 Sr\n0.873600 0.862864 0.750000 Sr\n0.869459 0.130541 0.481744 Sr\n0.749490 0.250510 0.999505 N\n0.749490 0.250510 0.500495 N\n0.247077 0.247077 0.000000 N\n0.752923 0.752923 0.000000 N\n0.747670 0.500457 0.750000 N\n0.499543 0.252330 0.750000 N\n0.250510 0.749490 0.499505 N\n0.752923 0.752923 0.500000 N\n0.247077 0.247077 0.500000 N\n0.500457 0.747670 0.250000 N\n0.252330 0.499543 0.250000 N\n0.999259 0.248505 0.250000 N\n0.751495 0.000741 0.250000 N\n0.250510 0.749490 0.000495 N\n0.000741 0.751495 0.750000 N\n0.248505 0.999259 0.750000 N\n0.549286 0.450714 0.250000 F\n0.785911 0.511002 0.250000 F\n0.450714 0.549286 0.750000 F\n0.511002 0.785911 0.750000 F\n0.214089 0.488998 0.750000 F\n0.752765 0.002782 0.750000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.002782 0.752765 0.250000 F\n0.488998 0.214089 0.250000 F\n0.247235 0.997218 0.250000 F\n0.000000 0.000000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.997218 0.247235 0.750000 F\n0.000000 0.000000 0.500000 F\n",
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{
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"structure_string": "Li9 Mn7 O16\n1.0\n5.077647 0.000000 0.000000\n0.966975 5.015616 0.000000\n1.777987 2.144418 11.720628\nLi Mn O\n9 7 16\ndirect\n0.748110 0.187596 0.818115 Li\n0.743745 0.432356 0.554368 Li\n0.258747 0.316538 0.697141 Li\n0.256255 0.567644 0.445632 Li\n0.741253 0.683462 0.302859 Li\n0.731600 0.934362 0.054833 Li\n0.268400 0.065638 0.945167 Li\n0.251890 0.812404 0.181885 Li\n0.500000 0.500000 0.000000 Li\n0.003185 0.631330 0.883590 Mn\n0.996815 0.368670 0.116410 Mn\n0.006570 0.877324 0.630016 Mn\n0.993430 0.122676 0.369984 Mn\n0.500000 0.000000 0.500000 Mn\n0.491611 0.246030 0.237357 Mn\n0.508389 0.753970 0.762643 Mn\n0.896450 0.308302 0.977248 O\n0.886509 0.560604 0.738501 O\n0.366809 0.436640 0.840954 O\n0.365853 0.680006 0.589633 O\n0.864487 0.800577 0.465670 O\n0.856941 0.051872 0.209358 O\n0.343709 0.162711 0.091594 O\n0.355568 0.928126 0.337129 O\n0.644432 0.071874 0.662871 O\n0.634147 0.319994 0.410367 O\n0.135513 0.199423 0.534330 O\n0.113491 0.439396 0.261499 O\n0.633191 0.563360 0.159046 O\n0.656291 0.837289 0.908406 O\n0.143059 0.948128 0.790642 O\n0.103550 0.691698 0.022752 O\n",
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},
{
"id": "mp-1304327",
"created_at": "2022-09-04T14:48:21.798414Z",
"structure_string": "Li2 Mn3 Ga1 O8\n1.0\n-0.082682 4.152941 4.152520\n4.254365 -0.021156 4.092948\n4.253779 4.093652 -0.021044\nLi Mn Ga O\n2 3 1 8\ndirect\n0.132342 0.112746 0.112975 Li\n0.867651 0.887180 0.887315 Li\n0.500145 0.000104 0.500119 Mn\n0.500098 0.500019 0.000024 Mn\n0.000121 0.499703 0.499849 Mn\n0.499834 0.500097 0.499864 Ga\n0.290795 0.242402 0.242563 O\n0.711091 0.262801 0.262688 O\n0.267914 0.703348 0.249550 O\n0.268006 0.249628 0.703289 O\n0.731858 0.296616 0.750354 O\n0.731983 0.750457 0.296583 O\n0.288914 0.737397 0.737249 O\n0.709249 0.757502 0.757578 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Li-Mn-O",
"density": 4.259132347658325,
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"volume": 146.75540872530368,
"volume_molar": 6.312726633107936,
"formula_full": "Li2 Mn3 Ga1 O8",
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"updated_at": "2021-11-28T01:39:08.765000Z",
"spacegroup": 12
},
{
"id": "mp-1210275",
"created_at": "2022-09-04T14:48:21.618551Z",
"structure_string": "Na6 Sr6 Ga2 Sb8\n1.0\n5.154414 -8.927708 0.000000\n5.154414 8.927708 0.000000\n0.000000 0.000000 7.995537\nNa Sr Ga Sb\n6 6 2 8\ndirect\n0.855420 0.710840 0.956607 Na\n0.855420 0.144580 0.956607 Na\n0.144580 0.289160 0.456607 Na\n0.289160 0.144580 0.956607 Na\n0.144580 0.855420 0.456607 Na\n0.710840 0.855420 0.456607 Na\n0.481514 0.963027 0.781409 Sr\n0.481514 0.518486 0.781409 Sr\n0.518486 0.036973 0.281409 Sr\n0.036973 0.518486 0.781409 Sr\n0.518486 0.481514 0.281409 Sr\n0.963027 0.481514 0.281409 Sr\n0.666667 0.333333 0.648671 Ga\n0.333333 0.666667 0.148671 Ga\n0.666667 0.333333 0.002688 Sb\n0.333333 0.666667 0.502688 Sb\n0.813230 0.626461 0.553665 Sb\n0.813230 0.186770 0.553665 Sb\n0.186770 0.373539 0.053665 Sb\n0.373539 0.186770 0.553665 Sb\n0.186770 0.813230 0.053665 Sb\n0.626461 0.813230 0.053665 Sb\n",
"nsites": 22,
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],
"chemical_system": "Ga-Na-Sb-Sr",
"density": 4.010372691620857,
"density_atomic": 0.029896873412801523,
"volume": 735.8629009874937,
"volume_molar": 20.143045317311955,
"formula_full": "Na6 Sr6 Ga2 Sb8",
"formula_reduced": "Na3Sr3GaSb4",
"formula_anonymous": "AB3C3D4",
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"updated_at": "2021-11-28T01:38:51.022000Z",
"spacegroup": 186
},
{
"id": "mp-1201822",
"created_at": "2022-09-04T14:48:21.515692Z",
"structure_string": "Zn4 Fe16 Ni4 O32\n1.0\n5.961926 5.939325 0.000000\n-5.961926 5.939325 0.000000\n0.000000 0.003897 8.383960\nZn Fe Ni O\n4 16 4 32\ndirect\n0.999642 0.499795 0.008741 Zn\n0.003102 0.003102 0.500801 Zn\n0.496411 0.496411 0.497010 Zn\n0.499795 0.999642 0.008741 Zn\n0.750515 0.750515 0.746590 Fe\n0.248943 0.248943 0.743864 Fe\n0.751521 0.251150 0.246592 Fe\n0.251150 0.751521 0.246592 Fe\n0.872663 0.626657 0.372395 Fe\n0.628893 0.374716 0.874324 Fe\n0.871785 0.871785 0.126853 Fe\n0.627955 0.627955 0.129321 Fe\n0.126461 0.626017 0.623268 Fe\n0.626017 0.126461 0.623268 Fe\n0.373200 0.125668 0.372467 Fe\n0.874766 0.126408 0.874578 Fe\n0.374716 0.628893 0.874324 Fe\n0.126408 0.874766 0.874578 Fe\n0.626657 0.872663 0.372395 Fe\n0.125668 0.373200 0.372467 Fe\n0.374653 0.874907 0.625374 Ni\n0.126507 0.126507 0.126439 Ni\n0.874907 0.374653 0.625374 Ni\n0.372258 0.372258 0.127897 Ni\n0.617268 0.112182 0.378212 O\n0.874415 0.874415 0.891065 O\n0.121118 0.383351 0.610096 O\n0.391806 0.623360 0.120721 O\n0.356977 0.356977 0.370672 O\n0.133368 0.639463 0.867097 O\n0.641311 0.859558 0.141653 O\n0.863238 0.129282 0.640805 O\n0.112182 0.617268 0.378212 O\n0.620308 0.620308 0.888835 O\n0.113062 0.113062 0.875338 O\n0.381984 0.381984 0.877503 O\n0.886324 0.388985 0.373798 O\n0.388985 0.886324 0.373798 O\n0.623588 0.881455 0.607571 O\n0.109167 0.875290 0.114850 O\n0.623360 0.391806 0.120721 O\n0.875290 0.109167 0.114850 O\n0.383351 0.121118 0.610096 O\n0.881455 0.623588 0.607571 O\n0.861332 0.861332 0.362116 O\n0.370272 0.864466 0.870273 O\n0.864466 0.370272 0.870273 O\n0.639463 0.133368 0.867097 O\n0.140106 0.140106 0.369494 O\n0.638245 0.638245 0.361220 O\n0.130883 0.367789 0.144980 O\n0.631738 0.363717 0.634695 O\n0.129282 0.863238 0.640805 O\n0.363717 0.631738 0.634695 O\n0.859558 0.641311 0.141653 O\n0.367789 0.130883 0.144980 O\n",
"nsites": 56,
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],
"chemical_system": "Fe-Ni-O-Zn",
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"formula_full": "Zn4 Fe16 Ni4 O32",
"formula_reduced": "ZnFe4NiO8",
"formula_anonymous": "ABC4D8",
"energy": -411.01505668,
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"updated_at": "2021-11-28T01:39:09.419000Z",
"spacegroup": 8
}
]
}