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{
"id": "mp-864638",
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{
"id": "mp-1211279",
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"structure_string": "La2 Fe2 S2 O3\n1.0\n-2.023877 2.023877 9.092222\n2.023877 -2.023877 9.092222\n2.023877 2.023877 -9.092222\nLa Fe S O\n2 2 2 3\ndirect\n0.181801 0.181801 0.000000 La\n0.818199 0.818199 0.000000 La\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.404915 0.404915 0.000000 S\n0.595085 0.595085 0.000000 S\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"spacegroup": 139
},
{
"id": "mp-685468",
"created_at": "2022-09-04T14:46:31.430166Z",
"structure_string": "Cr2 Bi28 O47\n1.0\n8.863249 0.000000 0.000000\n-0.049067 8.876581 0.000000\n-0.129141 -0.030970 17.128857\nCr Bi O\n2 28 47\ndirect\n0.001971 0.952748 0.978519 Cr\n0.538478 0.450916 0.478566 Cr\n0.703769 0.107057 0.833332 Bi\n0.611342 0.796395 0.667258 Bi\n0.498072 0.490619 0.839997 Bi\n0.393173 0.197808 0.666146 Bi\n0.283350 0.947603 0.499547 Bi\n0.301743 0.887025 0.828897 Bi\n0.206459 0.610589 0.330529 Bi\n0.109939 0.295513 0.167123 Bi\n0.202781 0.608788 0.667692 Bi\n0.056644 0.284689 0.498212 Bi\n0.111265 0.292472 0.828616 Bi\n0.999563 0.994564 0.339268 Bi\n0.002615 0.000352 0.660158 Bi\n0.892384 0.700146 0.166228 Bi\n0.939607 0.709522 0.500555 Bi\n0.784587 0.445871 0.000418 Bi\n0.802820 0.391156 0.330233 Bi\n0.891348 0.692454 0.829770 Bi\n0.799076 0.387703 0.664263 Bi\n0.701542 0.108064 0.167117 Bi\n0.714161 0.054790 0.498420 Bi\n0.556413 0.784467 0.998867 Bi\n0.608466 0.794825 0.329029 Bi\n0.497818 0.497133 0.159943 Bi\n0.442671 0.210665 0.001212 Bi\n0.391526 0.199555 0.330245 Bi\n0.295864 0.889642 0.164930 Bi\n0.212204 0.553666 0.998130 Bi\n0.835714 0.012043 0.010787 O\n0.746392 0.578056 0.746335 O\n0.682102 0.620676 0.919819 O\n0.622555 0.316723 0.920579 O\n0.578998 0.247841 0.754135 O\n0.499934 0.996740 0.616211 O\n0.505490 0.994830 0.884400 O\n0.418776 0.745825 0.747604 O\n0.376138 0.679432 0.919362 O\n0.246528 0.079225 0.248393 O\n0.321505 0.372663 0.918847 O\n0.249002 0.077164 0.745540 O\n0.252904 0.419933 0.751380 O\n0.179248 0.120842 0.419864 O\n0.179433 0.118410 0.580282 O\n0.122923 0.818676 0.419796 O\n0.079166 0.753964 0.250722 O\n0.124848 0.815964 0.580935 O\n0.998442 0.496484 0.116696 O\n0.084964 0.744856 0.748005 O\n0.006788 0.495751 0.385412 O\n0.999847 0.500454 0.616475 O\n0.921134 0.247036 0.250607 O\n0.007020 0.982889 0.881684 O\n0.999166 0.489832 0.880558 O\n0.877698 0.182385 0.419787 O\n0.923593 0.246320 0.743754 O\n0.881600 0.179128 0.578137 O\n0.818377 0.877987 0.420284 O\n0.816244 0.876558 0.579374 O\n0.754131 0.581508 0.247253 O\n0.752331 0.918711 0.249558 O\n0.680062 0.619573 0.079189 O\n0.746645 0.917087 0.748712 O\n0.622367 0.318429 0.079861 O\n0.709745 0.516836 0.512137 O\n0.581150 0.247724 0.247489 O\n0.497660 0.999648 0.114924 O\n0.485222 0.516486 0.384924 O\n0.500529 0.997047 0.382765 O\n0.443998 0.297733 0.511028 O\n0.417982 0.750149 0.245191 O\n0.377347 0.678952 0.078458 O\n0.319841 0.372391 0.081406 O\n0.249198 0.418560 0.246954 O\n0.146837 0.042184 0.021929 O\n0.014771 0.766496 0.993040 O\n",
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"density": 8.264892967758644,
"density_atomic": 0.05713782054708683,
"volume": 1347.6187796933013,
"volume_molar": 10.539675301470767,
"formula_full": "Cr2 Bi28 O47",
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"energy": -487.64943165000005,
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"updated_at": "2021-11-28T01:37:29.402000Z",
"spacegroup": 1
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{
"id": "mp-10763",
"created_at": "2022-09-04T14:46:31.445555Z",
"structure_string": "K2 Hg2 Sb2\n1.0\n2.449631 -4.242886 0.000000\n2.449631 4.242886 0.000000\n0.000000 0.000000 10.494160\nK Hg Sb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.250000 Hg\n0.333333 0.666667 0.750000 Hg\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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"updated_at": "2021-11-28T01:37:30.126000Z",
"spacegroup": 194
},
{
"id": "mp-1087537",
"created_at": "2022-09-04T14:46:31.502030Z",
"structure_string": "Cr3 P3 Pd3\n1.0\n3.210779 -5.561232 0.000000\n3.210779 5.561232 0.000000\n0.000000 0.000000 3.601294\nCr P Pd\n3 3 3\ndirect\n0.000000 0.394083 0.500000 Cr\n0.605917 0.605917 0.500000 Cr\n0.394083 0.000000 0.500000 Cr\n0.333333 0.666667 0.000000 P\n0.666667 0.333333 0.000000 P\n0.000000 0.000000 0.500000 P\n0.000000 0.731023 0.000000 Pd\n0.268977 0.268977 0.000000 Pd\n0.731023 0.000000 0.000000 Pd\n",
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"formula_full": "Cr3 P3 Pd3",
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},
{
"id": "mp-683936",
"created_at": "2022-09-04T14:46:31.611787Z",
"structure_string": "Ba16 La4 Ge12 Sb4 Se52\n1.0\n12.692688 0.000000 0.000000\n0.000000 13.207479 0.000000\n0.000000 3.910047 16.145051\nBa La Ge Sb Se\n16 4 12 4 52\ndirect\n0.315844 0.155561 0.635835 Ba\n0.676846 0.454794 0.947718 Ba\n0.823154 0.954794 0.947718 Ba\n0.330505 0.228954 0.256730 Ba\n0.176846 0.045206 0.052282 Ba\n0.815844 0.344439 0.364165 Ba\n0.169495 0.728954 0.256730 Ba\n0.827042 0.647135 0.152044 Ba\n0.672958 0.147135 0.152044 Ba\n0.327042 0.852865 0.847956 Ba\n0.323154 0.545206 0.052282 Ba\n0.184156 0.655561 0.635835 Ba\n0.684156 0.844439 0.364165 Ba\n0.669495 0.771046 0.743270 Ba\n0.830505 0.271046 0.743270 Ba\n0.172958 0.352865 0.847956 Ba\n0.522005 0.452847 0.643372 La\n0.977995 0.952847 0.643372 La\n0.477995 0.547153 0.356628 La\n0.022005 0.047153 0.356628 La\n0.382879 0.923512 0.329945 Ge\n0.232741 0.938599 0.515012 Ge\n0.590286 0.421888 0.181059 Ge\n0.882879 0.576488 0.670055 Ge\n0.732741 0.561401 0.484988 Ge\n0.090286 0.078112 0.818941 Ge\n0.409714 0.578112 0.818941 Ge\n0.909714 0.921888 0.181059 Ge\n0.267259 0.438599 0.515012 Ge\n0.767259 0.061401 0.484988 Ge\n0.617121 0.076488 0.670055 Ge\n0.117121 0.423512 0.329945 Ge\n0.982086 0.635523 0.919229 Sb\n0.517914 0.135523 0.919229 Sb\n0.482086 0.864477 0.080771 Sb\n0.017914 0.364477 0.080771 Sb\n0.513811 0.049682 0.319543 Se\n0.491004 0.341447 0.090618 Se\n0.943729 0.836046 0.319944 Se\n0.054851 0.560468 0.083639 Se\n0.619776 0.154484 0.521147 Se\n0.056271 0.163954 0.680056 Se\n0.217844 0.984406 0.261894 Se\n0.784538 0.092604 0.336723 Se\n0.043251 0.899217 0.837643 Se\n0.554851 0.939532 0.916361 Se\n0.880224 0.654484 0.521147 Se\n0.443729 0.663954 0.680056 Se\n0.790212 0.692376 0.946481 Se\n0.715462 0.592604 0.336723 Se\n0.941947 0.715699 0.730746 Se\n0.290212 0.807624 0.053519 Se\n0.441947 0.784301 0.269254 Se\n0.282156 0.484406 0.261894 Se\n0.508996 0.658553 0.909382 Se\n0.986189 0.549682 0.319543 Se\n0.709788 0.192376 0.946481 Se\n0.013811 0.450318 0.680457 Se\n0.380224 0.845516 0.478853 Se\n0.227201 0.602640 0.850804 Se\n0.717844 0.515594 0.738106 Se\n0.209788 0.307624 0.053519 Se\n0.215462 0.907396 0.663277 Se\n0.431219 0.357449 0.496763 Se\n0.991004 0.158553 0.909382 Se\n0.068781 0.857449 0.496763 Se\n0.272799 0.102640 0.850804 Se\n0.556271 0.336046 0.319944 Se\n0.543251 0.600783 0.162357 Se\n0.445149 0.060468 0.083639 Se\n0.221695 0.116187 0.451571 Se\n0.782156 0.015594 0.738106 Se\n0.278305 0.616187 0.451571 Se\n0.956749 0.100783 0.162357 Se\n0.568781 0.642551 0.503237 Se\n0.284538 0.407396 0.663277 Se\n0.008996 0.841447 0.090618 Se\n0.721695 0.383813 0.548429 Se\n0.931219 0.142551 0.503237 Se\n0.945149 0.439532 0.916361 Se\n0.058053 0.284301 0.269254 Se\n0.486189 0.950318 0.680457 Se\n0.456749 0.399217 0.837643 Se\n0.778305 0.883813 0.548429 Se\n0.772799 0.397360 0.149196 Se\n0.558053 0.215699 0.730746 Se\n0.727201 0.897360 0.149196 Se\n0.119776 0.345516 0.478853 Se\n",
"nsites": 88,
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"density": 5.041682958088773,
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"volume": 2706.5306824567174,
"volume_molar": 18.52171447842411,
"formula_full": "Ba16 La4 Ge12 Sb4 Se52",
"formula_reduced": "Ba4LaGe3SbSe13",
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"energy": -431.32316622,
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"updated_at": "2021-11-28T01:37:30.901000Z",
"spacegroup": 14
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{
"id": "mp-1245538",
"created_at": "2022-09-04T14:46:31.745501Z",
"structure_string": "Mn2 Zn2 N4\n1.0\n5.384497 0.348881 -0.470443\n-2.131785 3.956277 0.000000\n-6.505425 -3.505357 4.726735\nMn Zn N\n2 2 4\ndirect\n0.000000 0.500000 0.750000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.956115 0.125000 N\n0.500000 0.043885 0.625000 N\n0.587769 0.543885 0.418885 N\n0.412231 0.456115 0.831115 N\n",
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"formula_full": "Mn2 Zn2 N4",
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"spacegroup": 122
},
{
"id": "mp-770635",
"created_at": "2022-09-04T14:46:31.834642Z",
"structure_string": "Li2 Ni2 O4\n1.0\n-0.001048 4.050838 -0.000045\n2.025995 -2.025990 4.225837\n4.050851 -0.001048 0.000044\nLi Ni O\n2 2 4\ndirect\n0.249995 0.500001 0.249993 Li\n0.500006 0.999999 0.500007 Li\n0.999993 0.999994 0.999999 Ni\n0.750006 0.500006 0.750001 Ni\n0.771508 0.543053 0.228478 O\n0.228479 0.456948 0.771507 O\n0.521535 0.043044 0.978479 O\n0.978478 0.956954 0.521535 O\n",
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{
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"created_at": "2022-09-04T14:46:31.418594Z",
"structure_string": "Ba2 La2 Br10\n1.0\n4.496574 0.000000 0.000000\n0.000000 8.208502 0.000000\n0.000000 0.823620 14.251458\nBa La Br\n2 2 10\ndirect\n0.750000 0.545343 0.653886 Ba\n0.250000 0.454657 0.346114 Ba\n0.250000 0.955397 0.844073 La\n0.750000 0.044603 0.155927 La\n0.750000 0.956913 0.692746 Br\n0.250000 0.856195 0.062185 Br\n0.250000 0.700077 0.519252 Br\n0.750000 0.686520 0.882728 Br\n0.750000 0.699074 0.252455 Br\n0.250000 0.300926 0.747545 Br\n0.250000 0.313480 0.117272 Br\n0.750000 0.299923 0.480748 Br\n0.750000 0.143805 0.937815 Br\n0.250000 0.043087 0.307254 Br\n",
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