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{
"id": "mp-680706",
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"structure_string": "Y26 Sn62 Pd80\n1.0\n20.213444 0.000000 0.000000\n-10.106722 17.505355 0.000000\n0.000000 0.000000 9.393005\nY Sn Pd\n26 62 80\ndirect\n0.576806 0.153613 0.500000 Y\n0.423194 0.576806 0.500000 Y\n0.846387 0.423194 0.500000 Y\n0.513817 0.756909 0.000000 Y\n0.729248 0.000000 0.710910 Y\n0.729248 0.000000 0.289090 Y\n0.243091 0.486183 0.000000 Y\n0.000000 0.000000 0.208675 Y\n0.270752 0.000000 0.289090 Y\n0.153613 0.576806 0.500000 Y\n0.243091 0.756909 0.000000 Y\n0.576806 0.423194 0.500000 Y\n0.729248 0.729248 0.710910 Y\n0.270752 0.270752 0.289090 Y\n0.270752 0.000000 0.710910 Y\n0.000000 0.729248 0.710910 Y\n0.000000 0.729248 0.289090 Y\n0.000000 0.270752 0.289090 Y\n0.756909 0.513817 0.000000 Y\n0.270752 0.270752 0.710910 Y\n0.756909 0.243091 0.000000 Y\n0.000000 0.270752 0.710910 Y\n0.729248 0.729248 0.289090 Y\n0.423194 0.846387 0.500000 Y\n0.486183 0.243091 0.000000 Y\n0.000000 0.000000 0.791325 Y\n0.822681 0.645362 0.768307 Sn\n0.607047 0.214095 0.813829 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Sn\n0.392953 0.607047 0.813829 Sn\n0.500000 0.500000 0.739792 Sn\n0.822681 0.177319 0.768307 Sn\n0.125924 0.714604 0.500000 Sn\n0.838011 0.838011 0.000000 Sn\n0.874076 0.285396 0.500000 Sn\n0.392953 0.785905 0.186171 Sn\n0.000000 0.612753 0.000000 Sn\n0.177319 0.354638 0.231693 Sn\n0.000000 0.145943 0.500000 Sn\n0.500000 0.500000 0.260208 Sn\n0.387247 0.000000 0.000000 Sn\n0.645362 0.822681 0.231693 Sn\n0.177319 0.354638 0.768307 Sn\n0.392953 0.785905 0.813829 Sn\n0.214095 0.607047 0.813829 Sn\n0.785905 0.392953 0.813829 Sn\n0.588680 0.874076 0.500000 Sn\n0.714604 0.588680 0.500000 Sn\n0.411320 0.125924 0.500000 Sn\n0.177319 0.822681 0.768307 Sn\n0.387247 0.387247 0.000000 Sn\n0.874076 0.588680 0.500000 Sn\n0.161989 0.000000 0.000000 Sn\n0.285396 0.874076 0.500000 Sn\n0.612753 0.612753 0.000000 Sn\n0.612753 0.000000 0.000000 Sn\n1.000000 0.387247 0.000000 Sn\n0.105767 0.658417 0.778894 Pd\n0.260452 0.739548 0.652819 Pd\n0.739548 0.260452 0.347181 Pd\n0.320715 0.235720 0.000000 Pd\n0.577060 0.000000 0.500000 Pd\n0.447350 0.341583 0.221106 Pd\n0.479096 0.739548 0.652819 Pd\n0.089110 0.544555 0.000000 Pd\n0.544555 0.455445 0.000000 Pd\n0.260452 0.739548 0.347181 Pd\n0.915005 0.679285 0.000000 Pd\n0.824896 0.912448 0.243298 Pd\n0.658417 0.552650 0.221106 Pd\n0.912448 0.087552 0.756702 Pd\n0.894233 0.341583 0.778894 Pd\n0.739548 0.479096 0.347181 Pd\n0.552650 0.658417 0.221106 Pd\n0.084995 0.764280 0.000000 Pd\n0.658417 0.105767 0.221106 Pd\n0.739548 0.479096 0.652819 Pd\n0.679285 0.764280 0.000000 Pd\n0.142114 0.857886 0.500000 Pd\n0.912448 0.824896 0.243298 Pd\n0.260452 0.520904 0.652819 Pd\n0.552650 0.658417 0.778894 Pd\n0.764280 0.679285 0.000000 Pd\n0.894233 0.341583 0.221106 Pd\n0.658417 0.552650 0.778894 Pd\n0.520904 0.260452 0.347181 Pd\n0.087552 0.175104 0.756702 Pd\n0.087552 0.175104 0.243298 Pd\n0.857886 0.715772 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.142114 0.284228 0.500000 Pd\n0.455445 0.910890 0.000000 Pd\n0.824896 0.912448 0.756702 Pd\n0.912448 0.087552 0.243298 Pd\n0.455445 0.544555 0.000000 Pd\n0.260452 0.520904 0.347181 Pd\n0.658417 0.105767 0.778894 Pd\n0.912448 0.824896 0.756702 Pd\n0.175104 0.087552 0.756702 Pd\n0.520904 0.260452 0.652819 Pd\n0.341583 0.894233 0.221106 Pd\n0.577060 0.577060 0.500000 Pd\n0.235720 0.915005 0.000000 Pd\n0.320715 0.084995 0.000000 Pd\n0.000000 0.422940 0.500000 Pd\n0.857886 0.142114 0.500000 Pd\n0.422940 0.422940 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n0.175104 0.087552 0.243298 Pd\n0.422940 0.000000 0.500000 Pd\n0.715772 0.857886 0.500000 Pd\n0.087552 0.912448 0.243298 Pd\n0.544555 0.089110 0.000000 Pd\n0.341583 0.447350 0.221106 Pd\n0.084995 0.320715 0.000000 Pd\n0.341583 0.894233 0.778894 Pd\n0.764280 0.084995 0.000000 Pd\n0.447350 0.105767 0.221106 Pd\n0.447350 0.341583 0.778894 Pd\n0.284228 0.142114 0.500000 Pd\n0.341583 0.447350 0.778894 Pd\n0.679285 0.915005 0.000000 Pd\n0.447350 0.105767 0.778894 Pd\n0.894233 0.552650 0.778894 Pd\n0.739548 0.260452 0.652819 Pd\n0.105767 0.658417 0.221106 Pd\n0.235720 0.320715 0.000000 Pd\n0.552650 0.894233 0.221106 Pd\n0.087552 0.912448 0.756702 Pd\n0.105767 0.447350 0.221106 Pd\n0.105767 0.447350 0.778894 Pd\n0.915005 0.235720 0.000000 Pd\n0.552650 0.894233 0.778894 Pd\n0.894233 0.552650 0.221106 Pd\n0.000000 0.577060 0.500000 Pd\n0.479096 0.739548 0.347181 Pd\n0.910890 0.455445 0.000000 Pd\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Y",
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn-Y",
"density": 9.0855395097582,
"density_atomic": 0.05054677945539956,
"volume": 3323.653886757245,
"volume_molar": 11.913994966412636,
"formula_full": "Y26 Sn62 Pd80",
"formula_reduced": "Y13Sn31Pd40",
"formula_anonymous": "A13B31C40",
"energy": -959.45325004,
"energy_per_atom": -5.711031250238095,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -959.45325004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6674551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.443000Z",
"spacegroup": 191
},
{
"id": "mp-1196981",
"created_at": "2022-09-04T14:39:43.796489Z",
"structure_string": "Sc114 Pt26\n1.0\n14.501739 -0.000000 -0.000000\n-0.000000 14.501739 -0.000000\n0.000000 -0.000000 14.501739\nSc Pt\n114 26\ndirect\n-0.000000 0.374311 0.000000 Sc\n-0.000000 0.625689 0.000000 Sc\n-0.000000 -0.000000 0.374311 Sc\n-0.000000 -0.000000 0.625689 Sc\n0.374311 -0.000000 0.000000 Sc\n0.625689 -0.000000 0.000000 Sc\n-0.000000 0.222744 0.500000 Sc\n-0.000000 0.777256 0.500000 Sc\n0.500000 -0.000000 0.222744 Sc\n0.500000 -0.000000 0.777256 Sc\n0.222744 0.500000 0.000000 Sc\n0.777256 0.500000 0.000000 Sc\n0.500000 0.859412 0.500000 Sc\n0.500000 0.140588 0.500000 Sc\n0.500000 0.500000 0.859412 Sc\n0.500000 0.500000 0.140588 Sc\n0.859412 0.500000 0.500000 Sc\n0.140588 0.500000 0.500000 Sc\n0.627345 -0.000000 0.392519 Sc\n0.372655 -0.000000 0.607481 Sc\n0.372655 -0.000000 0.392519 Sc\n0.627345 -0.000000 0.607481 Sc\n0.392519 0.627345 0.000000 Sc\n0.607481 0.372655 0.000000 Sc\n0.392519 0.372655 0.000000 Sc\n0.607481 0.627345 0.000000 Sc\n-0.000000 0.392519 0.627345 Sc\n-0.000000 0.607481 0.372655 Sc\n-0.000000 0.392519 0.372655 Sc\n-0.000000 0.607481 0.627345 Sc\n0.893143 -0.000000 0.176633 Sc\n0.106857 -0.000000 0.823367 Sc\n0.106857 -0.000000 0.176633 Sc\n0.893143 -0.000000 0.823367 Sc\n0.176633 0.893143 0.000000 Sc\n0.823367 0.106857 0.000000 Sc\n0.176633 0.106857 0.000000 Sc\n0.823367 0.893143 0.000000 Sc\n-0.000000 0.176633 0.893143 Sc\n-0.000000 0.823367 0.106857 Sc\n-0.000000 0.176633 0.106857 Sc\n-0.000000 0.823367 0.893143 Sc\n0.101352 0.500000 0.825861 Sc\n0.898648 0.500000 0.174139 Sc\n0.898648 0.500000 0.825861 Sc\n0.101352 0.500000 0.174139 Sc\n0.825861 0.101352 0.500000 Sc\n0.174139 0.898648 0.500000 Sc\n0.825861 0.898648 0.500000 Sc\n0.174139 0.101352 0.500000 Sc\n0.500000 0.825861 0.101352 Sc\n0.500000 0.174139 0.898648 Sc\n0.500000 0.825861 0.898648 Sc\n0.500000 0.174139 0.101352 Sc\n0.391966 0.500000 0.673159 Sc\n0.608034 0.500000 0.326841 Sc\n0.608034 0.500000 0.673159 Sc\n0.391966 0.500000 0.326841 Sc\n0.673159 0.391966 0.500000 Sc\n0.326841 0.608034 0.500000 Sc\n0.673159 0.608034 0.500000 Sc\n0.326841 0.391966 0.500000 Sc\n0.500000 0.673159 0.391966 Sc\n0.500000 0.326841 0.608034 Sc\n0.500000 0.673159 0.608034 Sc\n0.500000 0.326841 0.391966 Sc\n0.702799 0.110871 0.187031 Sc\n0.297201 0.110871 0.812969 Sc\n0.297201 0.889129 0.187031 Sc\n0.702799 0.889129 0.812969 Sc\n0.187031 0.702799 0.110871 Sc\n0.812969 0.297201 0.110871 Sc\n0.187031 0.297201 0.889129 Sc\n0.812969 0.702799 0.889129 Sc\n0.110871 0.187031 0.702799 Sc\n0.110871 0.812969 0.297201 Sc\n0.889129 0.187031 0.297201 Sc\n0.889129 0.812969 0.702799 Sc\n0.297201 0.889129 0.812969 Sc\n0.702799 0.889129 0.187031 Sc\n0.702799 0.110871 0.812969 Sc\n0.297201 0.110871 0.187031 Sc\n0.812969 0.297201 0.889129 Sc\n0.187031 0.702799 0.889129 Sc\n0.812969 0.702799 0.110871 Sc\n0.187031 0.297201 0.110871 Sc\n0.889129 0.812969 0.297201 Sc\n0.889129 0.187031 0.702799 Sc\n0.110871 0.812969 0.702799 Sc\n0.110871 0.187031 0.297201 Sc\n0.208534 0.614329 0.677561 Sc\n0.791466 0.614329 0.322439 Sc\n0.791466 0.385671 0.677561 Sc\n0.208534 0.385671 0.322439 Sc\n0.677561 0.208534 0.614329 Sc\n0.322439 0.791466 0.614329 Sc\n0.677561 0.791466 0.385671 Sc\n0.322439 0.208534 0.385671 Sc\n0.614329 0.677561 0.208534 Sc\n0.614329 0.322439 0.791466 Sc\n0.385671 0.677561 0.791466 Sc\n0.385671 0.322439 0.208534 Sc\n0.791466 0.385671 0.322439 Sc\n0.208534 0.385671 0.677561 Sc\n0.208534 0.614329 0.322439 Sc\n0.791466 0.614329 0.677561 Sc\n0.322439 0.791466 0.385671 Sc\n0.677561 0.208534 0.385671 Sc\n0.322439 0.208534 0.614329 Sc\n0.677561 0.791466 0.614329 Sc\n0.385671 0.322439 0.791466 Sc\n0.385671 0.677561 0.208534 Sc\n0.614329 0.322439 0.208534 Sc\n0.614329 0.677561 0.791466 Sc\n-0.000000 -0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.798538 -0.000000 0.332949 Pt\n0.201462 -0.000000 0.667051 Pt\n0.201462 -0.000000 0.332949 Pt\n0.798538 -0.000000 0.667051 Pt\n0.332949 0.798538 0.000000 Pt\n0.667051 0.201462 0.000000 Pt\n0.332949 0.201462 0.000000 Pt\n0.667051 0.798538 0.000000 Pt\n-0.000000 0.332949 0.798538 Pt\n-0.000000 0.667051 0.201462 Pt\n-0.000000 0.332949 0.201462 Pt\n-0.000000 0.667051 0.798538 Pt\n0.300039 0.500000 0.832627 Pt\n0.699961 0.500000 0.167373 Pt\n0.699961 0.500000 0.832627 Pt\n0.300039 0.500000 0.167373 Pt\n0.832627 0.300039 0.500000 Pt\n0.167373 0.699961 0.500000 Pt\n0.832627 0.699961 0.500000 Pt\n0.167373 0.300039 0.500000 Pt\n0.500000 0.832627 0.300039 Pt\n0.500000 0.167373 0.699961 Pt\n0.500000 0.832627 0.699961 Pt\n0.500000 0.167373 0.300039 Pt\n",
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"elements": [
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],
"chemical_system": "Pt-Sc",
"density": 5.552236938949644,
"density_atomic": 0.045905823459823095,
"volume": 3049.7220058045227,
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"formula_full": "Sc114 Pt26",
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"updated_at": "2021-11-28T01:34:37.680000Z",
"spacegroup": 200
},
{
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C\n0.475360 0.601670 0.845483 C\n0.230084 0.670062 0.645929 C\n0.825551 0.002918 0.789426 C\n0.975360 0.601670 0.654517 C\n0.621903 0.755984 0.657555 C\n0.269916 0.170062 0.645929 C\n0.947435 0.926894 0.603421 C\n0.524640 0.101670 0.654517 C\n0.674449 0.502918 0.789426 C\n0.325551 0.002918 0.710574 C\n0.230084 0.829938 0.145929 C\n0.052565 0.073106 0.396579 C\n0.475360 0.898330 0.345483 C\n0.769916 0.329938 0.354071 C\n0.174449 0.502918 0.710574 C\n0.552565 0.073106 0.103421 C\n0.878097 0.244016 0.157555 C\n0.121903 0.755984 0.842445 C\n0.769916 0.170062 0.854071 C\n0.730084 0.670062 0.854071 C\n0.325551 0.497082 0.210574 C\n0.121903 0.744016 0.342445 C\n0.552565 0.426894 0.603421 C\n0.447435 0.573106 0.396579 C\n0.730084 0.829938 0.354071 C\n0.447435 0.926894 0.896579 C\n0.339725 0.120107 0.464055 Se\n0.339725 0.379893 0.964055 Se\n0.839725 0.120107 0.035945 Se\n0.839725 0.379893 0.535945 Se\n0.660275 0.879893 0.535945 Se\n0.660275 0.620107 0.035945 Se\n0.160275 0.879893 0.964055 Se\n0.160275 0.620107 0.464055 Se\n0.128350 0.789616 0.413255 S\n0.086655 0.128035 0.464177 S\n0.586655 0.371965 0.535823 S\n0.913345 0.871965 0.535823 S\n0.128350 0.710384 0.913255 S\n0.871650 0.289616 0.086745 S\n0.086655 0.371965 0.964177 S\n0.413345 0.871965 0.964177 S\n0.371650 0.289616 0.413255 S\n0.586655 0.128035 0.035823 S\n0.913345 0.628035 0.035823 S\n0.413345 0.628035 0.464177 S\n0.628350 0.789616 0.086745 S\n0.371650 0.210384 0.913255 S\n0.628350 0.710384 0.586745 S\n0.871650 0.210384 0.586745 S\n0.365668 0.067722 0.655077 N\n0.526156 0.463920 0.651277 N\n0.616876 0.783954 0.708344 N\n0.383124 0.216046 0.291656 N\n0.026156 0.463920 0.848723 N\n0.634332 0.932278 0.344923 N\n0.365668 0.432278 0.155077 N\n0.026156 0.036080 0.348723 N\n0.526156 0.036080 0.151277 N\n0.383124 0.283954 0.791656 N\n0.865668 0.432278 0.344923 N\n0.134332 0.567722 0.655077 N\n0.634332 0.567722 0.844923 N\n0.883124 0.283954 0.708344 N\n0.883124 0.216046 0.208344 N\n0.116876 0.783954 0.791656 N\n0.616876 0.716046 0.208344 N\n0.973844 0.536080 0.151277 N\n0.473844 0.963920 0.848723 N\n0.473844 0.536080 0.348723 N\n0.116876 0.716046 0.291656 N\n0.134332 0.932278 0.155077 N\n0.865668 0.067722 0.844923 N\n0.973844 0.963920 0.651277 N\n0.826101 0.589261 0.459562 Cl\n0.173899 0.410739 0.540438 Cl\n0.826101 0.910739 0.959562 Cl\n0.173899 0.089261 0.040438 Cl\n0.326101 0.910739 0.540438 Cl\n0.673899 0.410739 0.959562 Cl\n0.326101 0.589261 0.040438 Cl\n0.673899 0.089261 0.459562 Cl\n",
"nsites": 176,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
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"N",
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],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.6306280823277204,
"density_atomic": 0.07431721817030804,
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"volume_molar": 8.10329141518651,
"formula_full": "H80 C40 Se8 S16 N24 Cl8",
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"updated_at": "2021-11-28T01:39:29.875000Z",
"spacegroup": 61
},
{
"id": "mp-1099661",
"created_at": "2022-09-04T14:46:57.477948Z",
"structure_string": "Sr28 Ca4 Mn12 Fe20 O80\n1.0\n0.019740 -0.012349 11.183617\n11.342171 0.005129 0.020658\n-5.674028 15.862299 -5.619250\nSr Ca Mn Fe O\n28 4 12 20 80\ndirect\n0.306995 0.059308 0.608093 Sr\n0.307342 0.559230 0.608225 Sr\n0.807224 0.059528 0.608236 Sr\n0.805615 0.563991 0.108755 Sr\n0.807121 0.559194 0.608453 Sr\n0.196572 0.436045 0.390135 Sr\n0.198977 0.441725 0.892758 Sr\n0.198062 0.938074 0.389416 Sr\n0.199146 0.941074 0.892764 Sr\n0.698282 0.438267 0.391649 Sr\n0.699491 0.441788 0.892518 Sr\n0.697900 0.939698 0.390237 Sr\n0.699820 0.940754 0.892935 Sr\n0.057189 0.295212 0.109914 Sr\n0.056819 0.298570 0.607862 Sr\n0.057430 0.799285 0.608433 Sr\n0.556641 0.295714 0.108928 Sr\n0.557283 0.298887 0.608078 Sr\n0.557220 0.799918 0.110128 Sr\n0.557174 0.799170 0.608100 Sr\n0.446138 0.199621 0.388530 Sr\n0.448539 0.200872 0.892452 Sr\n0.445324 0.700513 0.388371 Sr\n0.448933 0.701883 0.892683 Sr\n0.946958 0.198548 0.387784 Sr\n0.949641 0.200831 0.892768 Sr\n0.946578 0.703476 0.390551 Sr\n0.949624 0.702320 0.892981 Sr\n0.302598 0.062690 0.105220 Ca\n0.303527 0.564137 0.105366 Ca\n0.806303 0.062341 0.106351 Ca\n0.057337 0.790694 0.105725 Ca\n0.111296 0.097460 0.750800 Mn\n0.110883 0.597454 0.750727 Mn\n0.608272 0.094115 0.247955 Mn\n0.611163 0.096924 0.750579 Mn\n0.611254 0.597648 0.750702 Mn\n0.358959 0.401075 0.247741 Mn\n0.360964 0.403368 0.750640 Mn\n0.355158 0.903673 0.246287 Mn\n0.361367 0.903414 0.750710 Mn\n0.861311 0.403534 0.750773 Mn\n0.860762 0.902540 0.248123 Mn\n0.861552 0.903250 0.750850 Mn\n0.007319 0.001723 0.005070 Fe\n0.003591 0.000378 0.499241 Fe\n0.006035 0.501842 0.002537 Fe\n0.004083 0.499549 0.500006 Fe\n0.505695 0.001268 0.003437 Fe\n0.503187 0.000182 0.499370 Fe\n0.504494 0.501595 0.001888 Fe\n0.503405 0.500440 0.499712 Fe\n0.255153 0.251962 0.002888 Fe\n0.254250 0.249850 0.500176 Fe\n0.255393 0.752514 0.004070 Fe\n0.254090 0.750214 0.500157 Fe\n0.754663 0.249468 0.001068 Fe\n0.752932 0.249173 0.499170 Fe\n0.756708 0.753438 0.003813 Fe\n0.753874 0.750635 0.500431 Fe\n0.106365 0.084977 0.245929 Fe\n0.109205 0.589743 0.248922 Fe\n0.605491 0.590021 0.247870 Fe\n0.857579 0.407082 0.249233 Fe\n0.124820 0.122912 0.492703 O\n0.126561 0.121952 0.993979 O\n0.123584 0.621885 0.491709 O\n0.126175 0.624023 0.995771 O\n0.624342 0.122875 0.493710 O\n0.627038 0.122811 0.995483 O\n0.624514 0.622898 0.492401 O\n0.624715 0.622992 0.992694 O\n0.135973 0.383039 0.011861 O\n0.131613 0.376903 0.506298 O\n0.134791 0.880380 0.013449 O\n0.130953 0.876857 0.505610 O\n0.632417 0.377733 0.008972 O\n0.630780 0.377669 0.505955 O\n0.635166 0.880925 0.009172 O\n0.630345 0.876754 0.505256 O\n0.374117 0.121161 0.492732 O\n0.375507 0.121760 0.995531 O\n0.373969 0.621103 0.492412 O\n0.374727 0.621106 0.995636 O\n0.874776 0.121333 0.493565 O\n0.875292 0.119828 0.995322 O\n0.873808 0.620007 0.491421 O\n0.878435 0.623831 0.995996 O\n0.382032 0.384171 0.011337 O\n0.381375 0.378960 0.506112 O\n0.380630 0.883111 0.010021 O\n0.381538 0.879075 0.506348 O\n0.883150 0.380749 0.009650 O\n0.880724 0.378762 0.505525 O\n0.886394 0.883189 0.013416 O\n0.881641 0.879126 0.506756 O\n0.090511 0.096096 0.139550 O\n0.076131 0.085702 0.636319 O\n0.085812 0.602920 0.141708 O\n0.075172 0.585669 0.635806 O\n0.580347 0.085380 0.135693 O\n0.575525 0.085542 0.636201 O\n0.584770 0.596411 0.139900 O\n0.575482 0.585998 0.636008 O\n0.439295 0.416792 0.362517 O\n0.439140 0.413992 0.864825 O\n0.436223 0.917824 0.361910 O\n0.439747 0.914606 0.864731 O\n0.940055 0.404286 0.359401 O\n0.940407 0.414759 0.865195 O\n0.940058 0.916810 0.363559 O\n0.940155 0.913624 0.864806 O\n0.325535 0.290913 0.136766 O\n0.325981 0.300466 0.636206 O\n0.326136 0.790558 0.136087 O\n0.325307 0.800219 0.635883 O\n0.831057 0.286981 0.141679 O\n0.825742 0.301089 0.636367 O\n0.827728 0.797536 0.135710 O\n0.825592 0.800159 0.635921 O\n0.190923 0.198622 0.357099 O\n0.189899 0.200870 0.865116 O\n0.190947 0.703953 0.358828 O\n0.189050 0.700152 0.864860 O\n0.685489 0.198012 0.363034 O\n0.690261 0.199927 0.865061 O\n0.688233 0.703773 0.358045 O\n0.691189 0.700677 0.864526 O\n0.430915 0.059985 0.240996 O\n0.441707 0.062138 0.750476 O\n0.432131 0.556154 0.241424 O\n0.441975 0.562183 0.750710 O\n0.934060 0.060408 0.241940 O\n0.941783 0.062072 0.750567 O\n0.936272 0.559127 0.248588 O\n0.941750 0.562206 0.750683 O\n0.183347 0.436223 0.249448 O\n0.191703 0.438294 0.750327 O\n0.175176 0.926297 0.242218 O\n0.191921 0.938241 0.750631 O\n0.685464 0.437959 0.249744 O\n0.691824 0.438115 0.750383 O\n0.689957 0.938374 0.249992 O\n0.691960 0.938158 0.750472 O\n",
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"elements": [
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"density": 4.680277331020561,
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"volume_molar": 8.41263736609172,
"formula_full": "Sr28 Ca4 Mn12 Fe20 O80",
"formula_reduced": "Sr7CaMn3(FeO4)5",
"formula_anonymous": "AB3C5D7E20",
"energy": -1078.3101438899998,
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"updated_at": "2021-11-28T01:37:46.717000Z",
"spacegroup": 1
},
{
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"updated_at": "2021-11-28T01:35:21.468000Z",
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{
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{
"id": "mp-14390",
"created_at": "2022-09-04T14:44:09.013743Z",
"structure_string": "Na12 Ga4 P32 O92\n1.0\n12.120274 0.000000 0.000000\n0.000000 12.120274 0.000000\n0.000000 0.000000 12.120274\nNa Ga P O\n12 4 32 92\ndirect\n0.125000 0.044052 0.294052 Na\n0.625000 0.455948 0.705948 Na\n0.955948 0.794052 0.375000 Na\n0.044052 0.294052 0.125000 Na\n0.705948 0.625000 0.455948 Na\n0.794052 0.375000 0.955948 Na\n0.205948 0.875000 0.544052 Na\n0.544052 0.205948 0.875000 Na\n0.455948 0.705948 0.625000 Na\n0.294052 0.125000 0.044052 Na\n0.375000 0.955948 0.794052 Na\n0.875000 0.544052 0.205948 Na\n0.125000 0.625000 0.875000 Ga\n0.375000 0.375000 0.375000 Ga\n0.875000 0.125000 0.625000 Ga\n0.625000 0.875000 0.125000 Ga\n0.068945 0.361566 0.854405 P\n0.895595 0.388434 0.681055 P\n0.361566 0.854405 0.068945 P\n0.861566 0.645595 0.931055 P\n0.638434 0.354405 0.431055 P\n0.645595 0.931055 0.861566 P\n0.431055 0.638434 0.354405 P\n0.931055 0.861566 0.645595 P\n0.854405 0.068945 0.361566 P\n0.604405 0.611566 0.181055 P\n0.354405 0.431055 0.638434 P\n0.145595 0.568945 0.138434 P\n0.818945 0.104405 0.888434 P\n0.395595 0.111566 0.318945 P\n0.104405 0.888434 0.818945 P\n0.681055 0.895595 0.388434 P\n0.318945 0.395595 0.111566 P\n0.888434 0.818945 0.104405 P\n0.388434 0.681055 0.895595 P\n0.138434 0.145595 0.568945 P\n0.181055 0.604405 0.611566 P\n0.111566 0.318945 0.395595 P\n0.611566 0.181055 0.604405 P\n0.017719 0.017719 0.017719 P\n0.267719 0.232281 0.767719 P\n0.767719 0.267719 0.232281 P\n0.232281 0.767719 0.267719 P\n0.482281 0.982281 0.517719 P\n0.517719 0.482281 0.982281 P\n0.982281 0.517719 0.482281 P\n0.732281 0.732281 0.732281 P\n0.568945 0.138434 0.145595 P\n0.661659 0.661659 0.661659 O\n0.911659 0.588341 0.411659 O\n0.588341 0.411659 0.911659 O\n0.411659 0.911659 0.588341 O\n0.161659 0.838341 0.338341 O\n0.838341 0.338341 0.161659 O\n0.338341 0.161659 0.838341 O\n0.088341 0.088341 0.088341 O\n0.437283 0.511425 0.679500 O\n0.937283 0.988575 0.320500 O\n0.511425 0.679500 0.437283 O\n0.488575 0.179500 0.062717 O\n0.679500 0.437283 0.511425 O\n0.820500 0.562717 0.011425 O\n0.187283 0.929500 0.738575 O\n0.687283 0.570500 0.261425 O\n0.812717 0.429500 0.761425 O\n0.570500 0.261425 0.687283 O\n0.761425 0.812717 0.429500 O\n0.261425 0.687283 0.570500 O\n0.929500 0.738575 0.187283 O\n0.738575 0.187283 0.929500 O\n0.429500 0.761425 0.812717 O\n0.070500 0.238575 0.312717 O\n0.238575 0.312717 0.070500 O\n0.320500 0.937283 0.988575 O\n0.179500 0.062717 0.488575 O\n0.011425 0.820500 0.562717 O\n0.988575 0.320500 0.937283 O\n0.062717 0.488575 0.179500 O\n0.562717 0.011425 0.820500 O\n0.312717 0.070500 0.238575 O\n0.375000 0.733238 0.016762 O\n0.516762 0.125000 0.266762 O\n0.738308 0.327503 0.344114 O\n0.233238 0.483238 0.625000 O\n0.983238 0.875000 0.766762 O\n0.016762 0.375000 0.733238 O\n0.483238 0.625000 0.233238 O\n0.266762 0.516762 0.125000 O\n0.733238 0.016762 0.375000 O\n0.625000 0.233238 0.483238 O\n0.125000 0.266762 0.516762 O\n0.875000 0.766762 0.983238 O\n0.327503 0.344114 0.738308 O\n0.827503 0.155886 0.261692 O\n0.344114 0.738308 0.327503 O\n0.655886 0.238308 0.172497 O\n0.037365 0.121277 0.636545 O\n0.287365 0.613455 0.871277 O\n0.787365 0.886545 0.128723 O\n0.386545 0.371277 0.212635 O\n0.613455 0.871277 0.287365 O\n0.128723 0.787365 0.886545 O\n0.371277 0.212635 0.386545 O\n0.636545 0.037365 0.121277 O\n0.121277 0.636545 0.037365 O\n0.378723 0.363455 0.537365 O\n0.136545 0.462635 0.878723 O\n0.878723 0.136545 0.462635 O\n0.863455 0.962635 0.621277 O\n0.363455 0.537365 0.378723 O\n0.621277 0.863455 0.962635 O\n0.537365 0.378723 0.363455 O\n0.962635 0.621277 0.863455 O\n0.462635 0.878723 0.136545 O\n0.871277 0.287365 0.613455 O\n0.628723 0.712635 0.113455 O\n0.886545 0.128723 0.787365 O\n0.113455 0.628723 0.712635 O\n0.212635 0.386545 0.371277 O\n0.712635 0.113455 0.628723 O\n0.422497 0.011692 0.405886 O\n0.672497 0.844114 0.761692 O\n0.172497 0.655886 0.238308 O\n0.155886 0.261692 0.827503 O\n0.844114 0.761692 0.672497 O\n0.238308 0.172497 0.655886 O\n0.261692 0.827503 0.155886 O\n0.405886 0.422497 0.011692 O\n0.011692 0.405886 0.422497 O\n0.488308 0.594114 0.922497 O\n0.905886 0.077503 0.988308 O\n0.988308 0.905886 0.077503 O\n0.094114 0.577503 0.511692 O\n0.594114 0.922497 0.488308 O\n0.511692 0.094114 0.577503 O\n0.922497 0.488308 0.594114 O\n0.577503 0.511692 0.094114 O\n0.077503 0.988308 0.905886 O\n0.761692 0.672497 0.844114 O\n0.766762 0.983238 0.875000 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Na",
"Ga",
"P",
"O"
],
"chemical_system": "Ga-Na-O-P",
"density": 2.814575785073132,
"density_atomic": 0.07863044289643459,
"volume": 1780.480877926584,
"volume_molar": 7.658790333830191,
"formula_full": "Na12 Ga4 P32 O92",
"formula_reduced": "Na3GaP8O23",
"formula_anonymous": "AB3C8D23",
"energy": -1019.76090558,
"energy_per_atom": -7.284006468428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.55690558,
"band_gap": 4.912599999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.914777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.198000Z",
"spacegroup": 213
}
]
}