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{
"id": "mp-1214060",
"created_at": "2022-09-04T14:48:08.526115Z",
"structure_string": "Ca2 Mg10 P6 H2 C2 O32\n1.0\n6.385735 0.000000 0.000000\n-0.483002 8.760255 0.000000\n-2.085152 -1.056729 10.680277\nCa Mg P H C O\n2 10 6 2 2 32\ndirect\n0.122486 0.317700 0.561677 Ca\n0.877514 0.682300 0.438323 Ca\n0.090505 0.818711 0.169743 Mg\n0.909495 0.181289 0.830257 Mg\n0.326219 0.527028 0.113500 Mg\n0.673781 0.472972 0.886500 Mg\n0.310752 0.036006 0.400423 Mg\n0.689248 0.963994 0.599577 Mg\n0.586503 0.352305 0.317251 Mg\n0.413497 0.647695 0.682749 Mg\n0.674728 0.136202 0.047684 Mg\n0.325272 0.863798 0.952316 Mg\n0.799512 0.032694 0.329805 P\n0.200488 0.967306 0.670195 P\n0.214748 0.156778 0.108764 P\n0.785252 0.843222 0.891236 P\n0.369446 0.669459 0.425440 P\n0.630554 0.330541 0.574560 P\n0.509233 0.788439 0.163815 H\n0.490767 0.211561 0.836185 H\n0.152529 0.482351 0.836412 C\n0.847471 0.517649 0.163588 C\n0.009467 0.110607 0.412204 O\n0.990533 0.889393 0.587796 O\n0.438754 0.266811 0.465070 O\n0.561246 0.733189 0.534930 O\n0.367053 0.003299 0.588097 O\n0.632947 0.996701 0.411903 O\n0.324977 0.314570 0.171335 O\n0.675023 0.685430 0.828665 O\n0.239462 0.795607 0.362834 O\n0.760538 0.204393 0.637166 O\n0.219232 0.579167 0.495799 O\n0.780768 0.420833 0.504201 O\n0.463282 0.571925 0.327521 O\n0.536718 0.428075 0.672479 O\n0.703535 0.150223 0.238021 O\n0.296465 0.849777 0.761979 O\n0.676500 0.492659 0.077667 O\n0.323500 0.507341 0.922333 O\n0.161987 0.123197 0.738517 O\n0.838013 0.876803 0.261483 O\n0.206511 0.046754 0.211084 O\n0.793489 0.953246 0.788916 O\n0.020125 0.582422 0.138309 O\n0.979875 0.417578 0.861691 O\n0.369206 0.754932 0.112372 O\n0.630794 0.245068 0.887628 O\n0.156857 0.518507 0.725297 O\n0.843143 0.481493 0.274703 O\n0.348684 0.089842 0.016070 O\n0.651316 0.910158 0.983931 O\n0.988430 0.176098 0.032803 O\n0.011570 0.823902 0.967197 O\n",
"nsites": 54,
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"elements": [
"Ca",
"Mg",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-Mg-O-P",
"density": 2.9101358890096236,
"density_atomic": 0.09038234462476245,
"volume": 597.4618187234477,
"volume_molar": 6.662961427922602,
"formula_full": "Ca2 Mg10 P6 H2 C2 O32",
"formula_reduced": "CaMg5P3HCO16",
"formula_anonymous": "ABCD3E5F16",
"energy": -392.4908696,
"energy_per_atom": -7.268349437037037,
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"energy_uncorrected": -370.5068696,
"band_gap": 5.0362,
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"total_magnetization": 0.0035843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.550000Z",
"spacegroup": 2
},
{
"id": "mp-22353",
"created_at": "2022-09-04T14:48:08.531289Z",
"structure_string": "Sr2 Re1 Ni1 O6\n1.0\n-2.797274 2.797274 4.027561\n2.797274 -2.797274 4.027561\n2.797274 2.797274 -4.027561\nSr Re Ni O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.000000 Ni\n0.301729 0.215898 0.517627 O\n0.784102 0.301729 0.085832 O\n0.215898 0.698271 0.914168 O\n0.698271 0.784102 0.482373 O\n0.740912 0.740912 0.000000 O\n0.259088 0.259088 0.000000 O\n",
"nsites": 10,
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"elements": [
"Sr",
"Re",
"Ni",
"O"
],
"chemical_system": "Ni-O-Re-Sr",
"density": 6.79894905292141,
"density_atomic": 0.0793282483072528,
"volume": 126.05850013564114,
"volume_molar": 7.5914203181131,
"formula_full": "Sr2 Re1 Ni1 O6",
"formula_reduced": "Sr2ReNiO6",
"formula_anonymous": "ABC2D6",
"energy": -74.6319951,
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"updated_at": "2021-11-28T01:38:32.320000Z",
"spacegroup": 87
},
{
"id": "mp-866565",
"created_at": "2022-09-04T14:48:08.531906Z",
"structure_string": "Ca8 Sn8 S24\n1.0\n9.974729 0.000000 0.000000\n0.000000 9.974729 0.000000\n0.000000 0.000000 9.974729\nCa Sn S\n8 8 24\ndirect\n0.254034 0.754034 0.745966 Ca\n0.754034 0.745966 0.254034 Ca\n0.745966 0.254034 0.754034 Ca\n0.245966 0.245966 0.245966 Ca\n0.709609 0.209609 0.290391 Ca\n0.209609 0.290391 0.709609 Ca\n0.290391 0.709609 0.209609 Ca\n0.790391 0.790391 0.790391 Ca\n0.015961 0.515961 0.984039 Sn\n0.515961 0.984039 0.015961 Sn\n0.984039 0.015961 0.515961 Sn\n0.484039 0.484039 0.484039 Sn\n0.481443 0.981443 0.518557 Sn\n0.981443 0.518557 0.481443 Sn\n0.518557 0.481443 0.981443 Sn\n0.018557 0.018557 0.018557 Sn\n0.037593 0.775376 0.932951 S\n0.067049 0.537593 0.724624 S\n0.275376 0.567049 0.962407 S\n0.537593 0.724624 0.067049 S\n0.567049 0.962407 0.275376 S\n0.775376 0.932951 0.037593 S\n0.962407 0.275376 0.567049 S\n0.932951 0.037593 0.775376 S\n0.724624 0.067049 0.537593 S\n0.462407 0.224624 0.432951 S\n0.432951 0.462407 0.224624 S\n0.224624 0.432951 0.462407 S\n0.101072 0.273511 0.992581 S\n0.007419 0.601072 0.226489 S\n0.773511 0.507419 0.898928 S\n0.601072 0.226489 0.007419 S\n0.507419 0.898928 0.773511 S\n0.273511 0.992581 0.101072 S\n0.898928 0.773511 0.507419 S\n0.992581 0.101072 0.273511 S\n0.226489 0.007419 0.601072 S\n0.398928 0.726489 0.492581 S\n0.492581 0.398928 0.726489 S\n0.726489 0.492581 0.398928 S\n",
"nsites": 40,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.4130841421744105,
"density_atomic": 0.040304791176276854,
"volume": 992.4378425645771,
"volume_molar": 14.941500958686506,
"formula_full": "Ca8 Sn8 S24",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -193.52890299,
"energy_per_atom": -4.8382225747500005,
"energy_above_hull": null,
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"energy_uncorrected": -181.45690299,
"band_gap": 0.3031999999999999,
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"total_magnetization": 0.0002675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.008000Z",
"spacegroup": 198
},
{
"id": "mp-1203085",
"created_at": "2022-09-04T14:48:08.534077Z",
"structure_string": "Na48 Y16 Si48 O144\n1.0\n15.407605 0.000000 0.000000\n0.000000 15.311616 0.000000\n0.000000 0.000000 15.221629\nNa Y Si O\n48 16 48 144\ndirect\n0.847693 0.870123 0.110747 Na\n0.652307 0.129877 0.610747 Na\n0.347693 0.629877 0.889253 Na\n0.152307 0.370123 0.389253 Na\n0.881067 0.668262 0.871089 Na\n0.618933 0.331738 0.371089 Na\n0.381067 0.831738 0.128911 Na\n0.118933 0.168262 0.628911 Na\n0.606495 0.592908 0.862922 Na\n0.893505 0.407092 0.362922 Na\n0.106495 0.907092 0.137078 Na\n0.393505 0.092908 0.637078 Na\n0.554605 0.945590 0.502853 Na\n0.945395 0.054410 0.002853 Na\n0.054605 0.554410 0.497147 Na\n0.445395 0.445590 0.997147 Na\n0.838988 0.622953 0.602085 Na\n0.661012 0.377047 0.102085 Na\n0.338988 0.877047 0.397915 Na\n0.161012 0.122953 0.897915 Na\n0.880060 0.901417 0.651686 Na\n0.619940 0.098583 0.151686 Na\n0.380060 0.598583 0.348314 Na\n0.119940 0.401417 0.848314 Na\n0.848455 0.621545 0.146414 Na\n0.651545 0.378455 0.646414 Na\n0.348455 0.878455 0.853586 Na\n0.151545 0.121545 0.353586 Na\n0.995863 0.508970 0.005135 Na\n0.504137 0.491030 0.505135 Na\n0.495863 0.991030 0.994865 Na\n0.004137 0.008970 0.494865 Na\n0.901210 0.842660 0.371780 Na\n0.598790 0.157340 0.871780 Na\n0.401210 0.657340 0.628220 Na\n0.098790 0.342660 0.128220 Na\n0.705079 0.746908 0.298447 Na\n0.794921 0.253092 0.798447 Na\n0.205079 0.753092 0.701553 Na\n0.294921 0.246909 0.201553 Na\n0.587385 0.626909 0.118616 Na\n0.912615 0.373091 0.618616 Na\n0.087385 0.873091 0.881384 Na\n0.412615 0.126909 0.381384 Na\n0.710141 0.792326 0.751066 Na\n0.789859 0.207674 0.251066 Na\n0.210141 0.707674 0.248934 Na\n0.289859 0.292326 0.748934 Na\n0.621951 0.874848 0.133655 Y\n0.878049 0.125152 0.633655 Y\n0.121951 0.625152 0.866345 Y\n0.378049 0.374848 0.366345 Y\n0.871543 0.629101 0.385567 Y\n0.628457 0.370899 0.885567 Y\n0.371543 0.870899 0.614433 Y\n0.128457 0.129101 0.114433 Y\n0.621023 0.612753 0.640749 Y\n0.878977 0.387247 0.140749 Y\n0.121023 0.887247 0.359251 Y\n0.378977 0.112753 0.859251 Y\n0.866205 0.884884 0.879494 Y\n0.633795 0.115116 0.379494 Y\n0.366205 0.615116 0.120506 Y\n0.133795 0.384884 0.620506 Y\n0.532766 0.967099 0.744784 Si\n0.967234 0.032901 0.244784 Si\n0.032766 0.532901 0.255216 Si\n0.467234 0.467099 0.755216 Si\n0.522679 0.747151 0.476722 Si\n0.977321 0.252849 0.976722 Si\n0.022679 0.752849 0.523278 Si\n0.477321 0.247151 0.023278 Si\n0.771782 0.971668 0.488142 Si\n0.728218 0.028332 0.988142 Si\n0.271782 0.528332 0.511858 Si\n0.228218 0.471668 0.011858 Si\n0.976843 0.531547 0.722365 Si\n0.523157 0.468453 0.222365 Si\n0.476843 0.968453 0.277635 Si\n0.023157 0.031547 0.777635 Si\n0.506684 0.773878 0.775606 Si\n0.993316 0.226122 0.275606 Si\n0.006684 0.726122 0.224394 Si\n0.493316 0.273878 0.724394 Si\n0.776591 0.974376 0.279181 Si\n0.723409 0.025624 0.779181 Si\n0.276591 0.525624 0.720819 Si\n0.223409 0.474376 0.220819 Si\n0.715933 0.503207 0.277476 Si\n0.784067 0.496793 0.777476 Si\n0.215933 0.996793 0.722524 Si\n0.284067 0.003207 0.222524 Si\n0.721250 0.775769 0.508372 Si\n0.778750 0.224231 0.008372 Si\n0.221250 0.724231 0.491628 Si\n0.278750 0.275769 0.991628 Si\n0.511154 0.750775 0.977905 Si\n0.988846 0.249225 0.477905 Si\n0.011154 0.749225 0.022095 Si\n0.488846 0.250775 0.522095 Si\n0.770342 0.528449 0.977174 Si\n0.729658 0.471551 0.477174 Si\n0.270342 0.971551 0.022826 Si\n0.229658 0.028449 0.522826 Si\n0.987390 0.740677 0.722287 Si\n0.512610 0.259323 0.222287 Si\n0.487390 0.759323 0.277713 Si\n0.012610 0.240677 0.777713 Si\n0.717426 0.733067 0.984180 Si\n0.782574 0.266933 0.484180 Si\n0.217426 0.766933 0.015820 Si\n0.282574 0.233067 0.515820 Si\n0.646641 0.986566 0.040228 O\n0.853359 0.013434 0.540228 O\n0.146641 0.513434 0.959772 O\n0.353359 0.486566 0.459772 O\n0.909027 0.791565 0.771320 O\n0.590973 0.208435 0.271320 O\n0.409027 0.708435 0.228680 O\n0.090973 0.291565 0.728680 O\n0.576627 0.759812 0.221088 O\n0.923373 0.240188 0.721088 O\n0.076627 0.740188 0.778912 O\n0.423373 0.259812 0.278912 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"nsites": 256,
"nelements": 4,
"elements": [
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"Y",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Y",
"density": 2.856808429546861,
"density_atomic": 0.07128902381007206,
"volume": 3591.0156475425197,
"volume_molar": 8.447500664399845,
"formula_full": "Na48 Y16 Si48 O144",
"formula_reduced": "Na3Y(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1935.06790365,
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"updated_at": "2021-11-28T01:38:30.238000Z",
"spacegroup": 19
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