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{
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{
"id": "mp-1101561",
"created_at": "2022-09-04T14:42:48.302259Z",
"structure_string": "Cr4 P10 O30\n1.0\n12.938701 0.000000 -0.894480\n0.000000 8.357796 0.000000\n-0.021836 0.000000 5.304147\nCr P O\n4 10 30\ndirect\n0.963933 0.295705 0.889078 Cr\n0.537245 0.296014 0.610266 Cr\n0.463933 0.704294 0.389079 Cr\n0.037245 0.703986 0.110266 Cr\n0.602601 0.825427 0.937437 P\n0.643868 0.501088 0.128708 P\n0.750881 0.071540 0.749843 P\n0.857014 0.499372 0.370294 P\n0.102600 0.174572 0.437438 P\n0.143868 0.498911 0.628707 P\n0.250881 0.928461 0.249842 P\n0.357014 0.500629 0.870295 P\n0.398796 0.174726 0.061151 P\n0.898796 0.825273 0.561149 P\n0.674964 0.669918 0.018333 O\n0.963902 0.860209 0.345661 O\n0.948159 0.797992 0.820555 O\n0.926608 0.513167 0.149847 O\n0.037102 0.142318 0.654080 O\n0.052572 0.200652 0.178159 O\n0.074278 0.481085 0.848309 O\n0.174964 0.330082 0.518334 O\n0.109977 0.609858 0.420407 O\n0.170989 0.840873 0.083856 O\n0.193564 0.046248 0.438900 O\n0.250031 0.566546 0.750504 O\n0.331732 0.842120 0.416172 O\n0.306827 0.047938 0.061986 O\n0.326994 0.330614 0.977029 O\n0.390114 0.610367 0.081245 O\n0.426607 0.486832 0.649846 O\n0.463903 0.139791 0.845662 O\n0.448160 0.202008 0.320556 O\n0.826995 0.669386 0.477030 O\n0.537102 0.857683 0.154081 O\n0.574278 0.518916 0.348310 O\n0.890114 0.389633 0.581246 O\n0.609977 0.390142 0.920407 O\n0.670989 0.159127 0.583855 O\n0.693564 0.953752 0.938899 O\n0.750031 0.433454 0.250505 O\n0.831732 0.157880 0.916171 O\n0.806827 0.952062 0.561985 O\n0.552572 0.799348 0.678158 O\n",
"nsites": 44,
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"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.889192261919147,
"density_atomic": 0.07673231481613925,
"volume": 573.4220335386702,
"volume_molar": 7.8482459110348035,
"formula_full": "Cr4 P10 O30",
"formula_reduced": "Cr2(PO3)5",
"formula_anonymous": "A2B5C15",
"energy": -352.95417802,
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"updated_at": "2021-11-28T01:36:11.738000Z",
"spacegroup": 13
},
{
"id": "mp-9241",
"created_at": "2022-09-04T14:42:48.305485Z",
"structure_string": "Ho1 Co1 C2\n1.0\n2.252063 -2.992236 0.000000\n2.252063 2.992236 0.000000\n0.000000 0.000000 3.539770\nHo Co C\n1 1 2\ndirect\n0.001102 0.998898 0.000000 Ho\n0.384155 0.615845 0.500000 Co\n0.541703 0.151959 0.500000 C\n0.848041 0.458297 0.500000 C\n",
"nsites": 4,
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"elements": [
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"Co",
"C"
],
"chemical_system": "C-Co-Ho",
"density": 8.628151795561026,
"density_atomic": 0.08384527090641475,
"volume": 47.70692439487332,
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"formula_full": "Ho1 Co1 C2",
"formula_reduced": "HoCoC2",
"formula_anonymous": "ABC2",
"energy": -31.55624974,
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"total_magnetization": 5.25e-05,
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"updated_at": "2021-11-28T01:35:49.439000Z",
"spacegroup": 38
},
{
"id": "mp-1175775",
"created_at": "2022-09-04T14:42:48.300035Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.934196 0.000000 0.000000\n-1.653864 -6.232544 0.000000\n-1.887690 0.309682 -7.643477\nLi Mn Co O\n9 2 5 16\ndirect\n0.126365 0.619050 0.870770 Li\n0.746430 0.247876 0.747697 Li\n0.008237 0.492349 0.503672 Li\n0.621284 0.126225 0.379686 Li\n0.877490 0.376628 0.123647 Li\n0.497063 0.011679 0.992003 Li\n0.374369 0.879583 0.623215 Li\n0.249122 0.748178 0.256015 Li\n0.248133 0.251205 0.747753 Li\n0.005385 0.001161 0.997990 Mn\n0.618587 0.620380 0.873415 Mn\n0.872346 0.880357 0.625143 Co\n0.490350 0.498316 0.504087 Co\n0.123326 0.126537 0.382252 Co\n0.754907 0.747838 0.250915 Co\n0.380684 0.371358 0.120283 Co\n0.929729 0.699118 0.051114 O\n0.568926 0.331602 0.933154 O\n0.783235 0.578866 0.691913 O\n0.424635 0.198775 0.545486 O\n0.674031 0.450577 0.300830 O\n0.306177 0.069093 0.171831 O\n0.150767 0.941180 0.818828 O\n0.052737 0.820626 0.428799 O\n0.329320 0.572082 0.698521 O\n0.930842 0.167164 0.561205 O\n0.200346 0.424497 0.323804 O\n0.841846 0.044396 0.187007 O\n0.076753 0.302234 0.957380 O\n0.695825 0.931911 0.831091 O\n0.577073 0.797565 0.441930 O\n0.463686 0.671590 0.058563 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.246880804662698,
"density_atomic": 0.11319618116882955,
"volume": 282.69504915782204,
"volume_molar": 5.320091806823513,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.86011583,
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"updated_at": "2021-11-28T01:35:53.696000Z",
"spacegroup": 1
},
{
"id": "mp-780620",
"created_at": "2022-09-04T14:42:48.315283Z",
"structure_string": "Li2 Cr2 Si8 O20\n1.0\n7.090607 0.000000 0.000000\n-3.332638 6.629130 0.000000\n-2.248480 -2.829664 8.924461\nLi Cr Si O\n2 2 8 20\ndirect\n0.826008 0.332455 0.430591 Li\n0.604460 0.738202 0.956021 Li\n0.253286 0.320242 0.429759 Cr\n0.746069 0.685040 0.572764 Cr\n0.906103 0.281077 0.138331 Si\n0.239728 0.951219 0.192713 Si\n0.791790 0.605677 0.234172 Si\n0.394497 0.643001 0.246197 Si\n0.609383 0.359188 0.752083 Si\n0.195705 0.385110 0.759597 Si\n0.758901 0.049190 0.810077 Si\n0.096173 0.727065 0.858662 Si\n0.214065 0.919087 0.014847 O\n0.994650 0.796898 0.204017 O\n0.738192 0.378465 0.129779 O\n0.578555 0.643195 0.168700 O\n0.145187 0.459433 0.131810 O\n0.416682 0.875334 0.266939 O\n0.951427 0.227175 0.294534 O\n0.335569 0.192792 0.281519 O\n0.839413 0.605190 0.406049 O\n0.443537 0.603681 0.411865 O\n0.563848 0.395003 0.584103 O\n0.112920 0.342403 0.580809 O\n0.667101 0.803710 0.734657 O\n0.040796 0.787050 0.707055 O\n0.584514 0.127272 0.737732 O\n0.860761 0.538831 0.865744 O\n0.434500 0.389105 0.824697 O\n0.263199 0.624428 0.857858 O\n0.003875 0.204420 0.802113 O\n0.783401 0.070459 0.989786 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 2.6226680042647468,
"density_atomic": 0.07628304691875643,
"volume": 419.4903231130882,
"volume_molar": 7.894468041390308,
"formula_full": "Li2 Cr2 Si8 O20",
"formula_reduced": "LiCr(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -260.31519039,
"energy_per_atom": -8.1348496996875,
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"updated_at": "2021-11-28T01:35:55.787000Z",
"spacegroup": 1
},
{
"id": "mp-690765",
"created_at": "2022-09-04T14:42:48.317398Z",
"structure_string": "Mg2 H4 S4 O16\n1.0\n10.641247 0.000000 0.000000\n0.000000 5.097894 0.000000\n0.000000 4.459888 8.595524\nMg H S O\n2 4 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.183568 0.491156 0.677675 H\n0.316432 0.491156 0.177675 H\n0.816432 0.508844 0.322325 H\n0.683568 0.508844 0.822325 H\n0.398663 0.308019 0.728463 S\n0.101337 0.308019 0.228463 S\n0.601337 0.691981 0.271537 S\n0.898663 0.691981 0.771537 S\n0.690721 0.722592 0.752330 O\n0.809279 0.722592 0.252330 O\n0.309279 0.277408 0.247670 O\n0.190721 0.277408 0.747670 O\n0.391962 0.600309 0.590124 O\n0.108038 0.600309 0.090124 O\n0.608038 0.399691 0.409876 O\n0.891962 0.399691 0.909876 O\n0.650284 0.740707 0.605529 O\n0.849716 0.740707 0.105529 O\n0.349716 0.259293 0.394471 O\n0.150284 0.259293 0.894471 O\n0.436853 0.067652 0.693226 O\n0.063147 0.067652 0.193226 O\n0.563147 0.932348 0.306774 O\n0.936853 0.932348 0.806774 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-O-S",
"density": 1.5558497937795441,
"density_atomic": 0.05575934528847527,
"volume": 466.28954959006415,
"volume_molar": 10.800235779032178,
"formula_full": "Mg2 H4 S4 O16",
"formula_reduced": "MgH2(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -147.2219752,
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"updated_at": "2021-11-28T01:36:06.979000Z",
"spacegroup": 14
},
{
"id": "mp-1227197",
"created_at": "2022-09-04T14:42:48.358132Z",
"structure_string": "Ce2 Nd6 Fe56 B4\n1.0\n8.751408 -0.003682 0.000000\n-0.003682 8.751408 0.000000\n0.000000 0.000000 12.096012\nCe Nd Fe B\n2 6 56 4\ndirect\n0.231737 0.768263 0.500000 Ce\n0.768263 0.231737 0.500000 Ce\n0.268083 0.268083 0.000000 Nd\n0.731917 0.731917 0.000000 Nd\n0.641911 0.641911 0.500000 Nd\n0.358089 0.358089 0.500000 Nd\n0.858501 0.141499 0.000000 Nd\n0.141499 0.858501 0.000000 Nd\n0.182644 0.817356 0.254481 Fe\n0.817356 0.182644 0.254481 Fe\n0.317222 0.317222 0.754067 Fe\n0.682778 0.682778 0.754067 Fe\n0.817356 0.182644 0.745519 Fe\n0.182644 0.817356 0.745519 Fe\n0.682778 0.682778 0.245933 Fe\n0.317222 0.317222 0.245933 Fe\n0.401868 0.598132 0.295314 Fe\n0.598132 0.401868 0.295314 Fe\n0.097877 0.097877 0.794840 Fe\n0.902123 0.902123 0.794840 Fe\n0.598132 0.401868 0.704686 Fe\n0.401868 0.598132 0.704686 Fe\n0.902123 0.902123 0.205160 Fe\n0.097877 0.097877 0.205160 Fe\n0.140029 0.537586 0.323932 Fe\n0.859971 0.462414 0.323932 Fe\n0.360351 0.036954 0.823703 Fe\n0.639649 0.963046 0.823703 Fe\n0.859971 0.462414 0.676068 Fe\n0.140029 0.537586 0.676068 Fe\n0.639649 0.963046 0.176297 Fe\n0.360351 0.036954 0.176297 Fe\n0.537586 0.140029 0.323932 Fe\n0.462414 0.859971 0.323932 Fe\n0.036954 0.360351 0.823703 Fe\n0.963046 0.639649 0.823703 Fe\n0.462414 0.859971 0.676068 Fe\n0.537586 0.140029 0.676068 Fe\n0.963046 0.639649 0.176297 Fe\n0.036954 0.360351 0.176297 Fe\n0.500000 0.500000 0.113991 Fe\n0.000000 0.000000 0.613677 Fe\n0.500000 0.500000 0.886009 Fe\n0.000000 0.000000 0.386323 Fe\n0.932735 0.724420 0.372841 Fe\n0.067265 0.275580 0.372841 Fe\n0.567530 0.224306 0.872613 Fe\n0.432470 0.775694 0.872613 Fe\n0.067265 0.275580 0.627159 Fe\n0.932735 0.724420 0.627159 Fe\n0.432470 0.775694 0.127387 Fe\n0.567530 0.224306 0.127387 Fe\n0.724420 0.932735 0.372841 Fe\n0.275580 0.067265 0.372841 Fe\n0.224306 0.567530 0.872613 Fe\n0.775694 0.432470 0.872613 Fe\n0.275580 0.067265 0.627159 Fe\n0.724420 0.932735 0.627159 Fe\n0.775694 0.432470 0.127387 Fe\n0.224306 0.567530 0.127387 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.873994 0.873994 0.500000 B\n0.126006 0.126006 0.500000 B\n0.625991 0.374009 0.000000 B\n0.374009 0.625991 0.000000 B\n",
"nsites": 68,
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],
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"formula_full": "Ce2 Nd6 Fe56 B4",
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"energy": -545.62697597,
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{
"id": "mp-1035953",
"created_at": "2022-09-04T14:42:48.389392Z",
"structure_string": "Cs1 Y1 Mg14 O16\n1.0\n8.876726 0.000000 0.000000\n0.000000 8.876726 0.000000\n0.000000 0.000000 4.550730\nCs Y Mg O\n1 1 14 16\ndirect\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.263171 0.000000 0.500000 Mg\n0.736829 0.000000 0.500000 Mg\n0.242384 0.500000 0.500000 Mg\n0.757616 0.500000 0.500000 Mg\n0.000000 0.263171 0.500000 Mg\n0.500000 0.242384 0.500000 Mg\n0.000000 0.736829 0.500000 Mg\n0.500000 0.757616 0.500000 Mg\n0.254105 0.254105 0.000000 Mg\n0.745895 0.254105 0.000000 Mg\n0.254105 0.745895 0.000000 Mg\n0.745895 0.745895 0.000000 Mg\n0.000000 0.252143 0.000000 O\n0.500000 0.213677 0.000000 O\n0.000000 0.747857 0.000000 O\n0.500000 0.786323 0.000000 O\n0.248824 0.248824 0.500000 O\n0.751176 0.248824 0.500000 O\n0.248824 0.751176 0.500000 O\n0.751176 0.751176 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.252143 0.000000 0.000000 O\n0.747857 0.000000 0.000000 O\n0.213677 0.500000 0.000000 O\n0.786323 0.500000 0.000000 O\n",
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"formula_full": "Cs1 Y1 Mg14 O16",
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{
"id": "mp-1212949",
"created_at": "2022-09-04T14:42:48.406893Z",
"structure_string": "Er16 Cd4 Pt4\n1.0\n0.000000 6.800893 6.800893\n6.800893 0.000000 6.800893\n6.800893 6.800893 0.000000\nEr Cd Pt\n16 4 4\ndirect\n0.351593 0.351593 0.351593 Er\n0.351593 0.351593 0.945222 Er\n0.351593 0.945222 0.351593 Er\n0.945222 0.351593 0.351593 Er\n0.810582 0.189418 0.189418 Er\n0.189418 0.810582 0.810582 Er\n0.189418 0.810582 0.189418 Er\n0.810582 0.189418 0.810582 Er\n0.189418 0.189418 0.810582 Er\n0.810582 0.810582 0.189418 Er\n0.935019 0.564981 0.564981 Er\n0.564981 0.935019 0.935019 Er\n0.564981 0.935019 0.564981 Er\n0.935019 0.564981 0.935019 Er\n0.564981 0.564981 0.935019 Er\n0.935019 0.935019 0.564981 Er\n0.582162 0.582162 0.582162 Cd\n0.582162 0.582162 0.253515 Cd\n0.582162 0.253515 0.582162 Cd\n0.253515 0.582162 0.582162 Cd\n0.142971 0.142971 0.142971 Pt\n0.142971 0.142971 0.571086 Pt\n0.142971 0.571086 0.142971 Pt\n0.571086 0.142971 0.142971 Pt\n",
"nsites": 24,
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