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"results": [
{
"id": "mp-1213204",
"created_at": "2022-09-04T14:46:25.436212Z",
"structure_string": "Dy3 P6 Pd20\n1.0\n0.000000 6.144882 6.144882\n6.144882 0.000000 6.144882\n6.144882 6.144882 0.000000\nDy P Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Dy\n0.750000 0.750000 0.750000 Dy\n0.000000 0.000000 0.000000 Dy\n0.736223 0.263777 0.263777 P\n0.263777 0.736223 0.736223 P\n0.263777 0.736223 0.263777 P\n0.736223 0.263777 0.736223 P\n0.263777 0.263777 0.736223 P\n0.736223 0.736223 0.263777 P\n0.384082 0.384082 0.384082 Pd\n0.615918 0.615918 0.615918 Pd\n0.384082 0.384082 0.847755 Pd\n0.384082 0.847755 0.384082 Pd\n0.615918 0.615918 0.152245 Pd\n0.615918 0.152245 0.615918 Pd\n0.847755 0.384082 0.384082 Pd\n0.152245 0.615918 0.615918 Pd\n0.344989 0.000000 0.000000 Pd\n0.655011 0.000000 0.000000 Pd\n0.000000 0.344989 0.655011 Pd\n0.000000 0.655011 0.344989 Pd\n0.000000 0.344989 0.000000 Pd\n0.655011 0.000000 0.344989 Pd\n0.000000 0.655011 0.000000 Pd\n0.344989 0.000000 0.655011 Pd\n0.000000 0.000000 0.344989 Pd\n0.000000 0.000000 0.655011 Pd\n0.655011 0.344989 0.000000 Pd\n0.344989 0.655011 0.000000 Pd\n",
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"formula_full": "Dy3 P6 Pd20",
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"spacegroup": 225
},
{
"id": "mp-27579",
"created_at": "2022-09-04T14:46:25.435878Z",
"structure_string": "Na16 P8 O28\n1.0\n5.466445 0.000000 0.000000\n0.000000 9.431973 0.000000\n0.000000 0.000000 13.666690\nNa P O\n16 8 28\ndirect\n0.249928 0.027196 0.766313 Na\n0.749928 0.472804 0.233687 Na\n0.750072 0.527196 0.733687 Na\n0.250072 0.972804 0.266313 Na\n0.266481 0.008979 0.513984 Na\n0.766481 0.491021 0.486016 Na\n0.733519 0.508979 0.986016 Na\n0.233519 0.991021 0.013984 Na\n0.710824 0.166505 0.081710 Na\n0.210824 0.333495 0.918290 Na\n0.289176 0.666505 0.418290 Na\n0.789176 0.833495 0.581710 Na\n0.245798 0.621667 0.095051 Na\n0.745798 0.878333 0.904949 Na\n0.754202 0.121667 0.404949 Na\n0.254202 0.378333 0.595051 Na\n0.740759 0.193011 0.856181 P\n0.240759 0.306989 0.143819 P\n0.259241 0.693011 0.643819 P\n0.759241 0.806989 0.356181 P\n0.771786 0.186222 0.638582 P\n0.271786 0.313778 0.361418 P\n0.228214 0.686222 0.861418 P\n0.728214 0.813778 0.138582 P\n0.826271 0.664545 0.116944 O\n0.326271 0.835455 0.883056 O\n0.173729 0.164545 0.383056 O\n0.673729 0.335455 0.616944 O\n0.449327 0.820208 0.148553 O\n0.949327 0.679792 0.851447 O\n0.550673 0.320208 0.351447 O\n0.050673 0.179792 0.648553 O\n0.831694 0.927170 0.069752 O\n0.331694 0.572830 0.930248 O\n0.168306 0.427170 0.430248 O\n0.668306 0.072830 0.569752 O\n0.700669 0.648548 0.352189 O\n0.200669 0.851452 0.647811 O\n0.299331 0.148548 0.147811 O\n0.799331 0.351452 0.852189 O\n0.535747 0.897202 0.383275 O\n0.035747 0.602798 0.616725 O\n0.464253 0.397202 0.116725 O\n0.964253 0.102798 0.883275 O\n0.982324 0.843383 0.419706 O\n0.482324 0.656617 0.580294 O\n0.017676 0.343383 0.080294 O\n0.517676 0.156617 0.919706 O\n0.652464 0.139947 0.746312 O\n0.152464 0.360053 0.253688 O\n0.347536 0.639947 0.753688 O\n0.847536 0.860053 0.246312 O\n",
"nsites": 52,
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"elements": [
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"P",
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],
"chemical_system": "Na-O-P",
"density": 2.5064582365171546,
"density_atomic": 0.07379593988737088,
"volume": 704.6458122135667,
"volume_molar": 8.160531282874281,
"formula_full": "Na16 P8 O28",
"formula_reduced": "Na4P2O7",
"formula_anonymous": "A2B4C7",
"energy": -338.71345003,
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"updated_at": "2021-11-28T01:37:31.894000Z",
"spacegroup": 19
},
{
"id": "mp-568484",
"created_at": "2022-09-04T14:46:25.441036Z",
"structure_string": "La12 C4 Br20\n1.0\n5.493873 7.198907 0.000000\n-5.493873 7.198907 0.000000\n0.000000 4.245750 14.062541\nLa C Br\n12 4 20\ndirect\n0.620694 0.660905 0.594171 La\n0.989649 0.712496 0.673957 La\n0.320285 0.985022 0.086792 La\n0.010351 0.287504 0.326043 La\n0.679715 0.014978 0.913208 La\n0.014978 0.679715 0.413208 La\n0.985022 0.320285 0.586792 La\n0.712496 0.989649 0.173957 La\n0.379306 0.339095 0.405829 La\n0.660905 0.620694 0.094171 La\n0.339095 0.379306 0.905829 La\n0.287504 0.010351 0.826043 La\n0.111206 0.395269 0.420755 C\n0.888794 0.604731 0.579245 C\n0.395269 0.111206 0.920755 C\n0.604731 0.888794 0.079245 C\n0.976624 0.023376 0.750000 Br\n0.881331 0.636865 0.227776 Br\n0.636865 0.881331 0.727776 Br\n0.360410 0.639590 0.250000 Br\n0.663965 0.878270 0.407717 Br\n0.381359 0.700850 0.981943 Br\n0.697225 0.302775 0.250000 Br\n0.299150 0.618641 0.518057 Br\n0.639590 0.360410 0.750000 Br\n0.121730 0.336035 0.092283 Br\n0.302775 0.697225 0.750000 Br\n0.878270 0.663965 0.907717 Br\n0.363135 0.118669 0.272224 Br\n0.000000 0.000000 0.000000 Br\n0.023376 0.976624 0.250000 Br\n0.618641 0.299150 0.018057 Br\n0.336035 0.121730 0.592283 Br\n0.700850 0.381359 0.481943 Br\n0.118669 0.363135 0.772224 Br\n0.000000 0.000000 0.500000 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
"La",
"C",
"Br"
],
"chemical_system": "Br-C-La",
"density": 4.9457258813820175,
"density_atomic": 0.03236409926684225,
"volume": 1112.3436405005348,
"volume_molar": 18.607472157180712,
"formula_full": "La12 C4 Br20",
"formula_reduced": "La3CBr5",
"formula_anonymous": "AB3C5",
"energy": -199.16857799,
"energy_per_atom": -5.532460499722222,
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"updated_at": "2021-11-28T01:37:37.769000Z",
"spacegroup": 15
},
{
"id": "mp-556221",
"created_at": "2022-09-04T14:46:25.509633Z",
"structure_string": "Ni2 Xe8 F56\n1.0\n2.862441 12.408274 0.000000\n-2.862441 12.408274 0.000000\n0.000000 9.541178 15.308071\nNi Xe F\n2 8 56\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.407668 0.778486 0.286249 Xe\n0.778486 0.407668 0.786249 Xe\n0.221514 0.592332 0.213751 Xe\n0.227654 0.098896 0.449152 Xe\n0.098896 0.227654 0.949152 Xe\n0.901104 0.772346 0.050848 Xe\n0.772346 0.901104 0.550848 Xe\n0.592332 0.221514 0.713751 Xe\n0.275834 0.061055 0.219507 F\n0.565885 0.481035 0.316314 F\n0.938945 0.724166 0.280493 F\n0.434115 0.518965 0.683686 F\n0.376904 0.877869 0.001108 F\n0.014292 0.903596 0.218321 F\n0.694298 0.838287 0.043374 F\n0.446103 0.103520 0.596103 F\n0.481035 0.565885 0.816314 F\n0.255287 0.526316 0.332464 F\n0.086037 0.820639 0.961209 F\n0.455499 0.814878 0.374944 F\n0.473684 0.744713 0.167536 F\n0.975995 0.170634 0.406088 F\n0.161713 0.305702 0.456626 F\n0.327738 0.948652 0.566819 F\n0.258750 0.728806 0.058674 F\n0.526316 0.255287 0.832464 F\n0.672262 0.051348 0.433181 F\n0.096404 0.985708 0.281679 F\n0.443249 0.257035 0.249760 F\n0.829366 0.024005 0.093912 F\n0.820639 0.086037 0.461209 F\n0.903596 0.014292 0.718321 F\n0.728806 0.258750 0.558674 F\n0.170634 0.975995 0.906088 F\n0.838287 0.694298 0.543374 F\n0.742965 0.556751 0.250240 F\n0.544501 0.185122 0.625056 F\n0.257035 0.443249 0.749760 F\n0.985708 0.096404 0.781679 F\n0.556751 0.742965 0.750240 F\n0.896480 0.553897 0.903897 F\n0.305702 0.161713 0.956626 F\n0.125436 0.296283 0.331623 F\n0.703717 0.874564 0.168377 F\n0.061055 0.275834 0.719507 F\n0.948652 0.327738 0.066819 F\n0.623096 0.122131 0.998892 F\n0.874564 0.703717 0.668377 F\n0.024005 0.829366 0.593912 F\n0.744713 0.473684 0.667536 F\n0.724166 0.938945 0.780493 F\n0.741250 0.271194 0.941326 F\n0.271194 0.741250 0.441326 F\n0.518965 0.434115 0.183686 F\n0.051348 0.672262 0.933181 F\n0.103520 0.446103 0.096103 F\n0.553897 0.896480 0.403897 F\n0.179361 0.913963 0.538791 F\n0.185122 0.544501 0.125056 F\n0.296283 0.125436 0.831623 F\n0.122131 0.623096 0.498892 F\n0.913963 0.179361 0.038791 F\n0.814878 0.455499 0.874944 F\n0.877869 0.376904 0.501108 F\n",
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"density": 3.4078080195067724,
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"volume": 1087.4226692321274,
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"formula_full": "Ni2 Xe8 F56",
"formula_reduced": "Ni(XeF7)4",
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"energy": -178.97881011,
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"spacegroup": 15
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{
"id": "mp-1218522",
"created_at": "2022-09-04T14:46:28.411126Z",
"structure_string": "Sr3 Ca1 Sn4 O12\n1.0\n8.143654 0.000000 0.000000\n0.000000 5.747710 0.000000\n0.000000 0.004979 5.802735\nSr Ca Sn O\n3 1 4 12\ndirect\n0.000000 0.005466 0.967307 Sr\n0.500000 0.507851 0.530620 Sr\n0.500000 0.990767 0.037006 Sr\n0.000000 0.489450 0.453334 Ca\n0.247700 0.500363 0.998520 Sn\n0.752745 0.999075 0.500357 Sn\n0.752300 0.500363 0.998520 Sn\n0.247255 0.999075 0.500357 Sn\n0.206275 0.215258 0.216237 O\n0.800171 0.295216 0.705552 O\n0.710406 0.792098 0.790253 O\n0.291118 0.712909 0.285530 O\n0.289594 0.792098 0.790253 O\n0.708882 0.712909 0.285530 O\n0.793725 0.215258 0.216237 O\n0.199829 0.295216 0.705552 O\n0.000000 0.576620 0.037661 O\n0.000000 0.901716 0.518654 O\n0.500000 0.422270 0.978115 O\n0.500000 0.076021 0.484406 O\n",
"nsites": 20,
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"formula_full": "Sr3 Ca1 Sn4 O12",
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{
"id": "mp-1023227",
"created_at": "2022-09-04T14:46:25.449319Z",
"structure_string": "Ca1 Hf1 Mg6\n1.0\n6.429571 0.000000 0.000000\n0.000000 6.429571 0.000000\n0.000000 0.000000 4.667480\nCa Hf Mg\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.235926 0.764074 0.000000 Mg\n0.764074 0.235926 0.000000 Mg\n0.235926 0.235926 0.000000 Mg\n0.764074 0.764074 0.000000 Mg\n",
"nsites": 8,
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],
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"volume": 192.95074450389652,
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"formula_full": "Ca1 Hf1 Mg6",
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"updated_at": "2021-11-28T01:37:33.043000Z",
"spacegroup": 123
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{
"id": "mp-1094556",
"created_at": "2022-09-04T14:46:25.454455Z",
"structure_string": "Mg2 Sb4\n1.0\n2.171470 5.609908 0.000000\n-2.171470 5.609908 0.000000\n0.000000 2.073211 6.710053\nMg Sb\n2 4\ndirect\n0.618736 0.618736 0.223405 Mg\n0.932004 0.932004 0.639983 Mg\n0.019571 0.019571 0.022843 Sb\n0.321725 0.321725 0.367318 Sb\n0.650105 0.650105 0.619755 Sb\n0.291192 0.291192 0.960029 Sb\n",
"nsites": 6,
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{
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{
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{
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