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{
"id": "mp-757749",
"created_at": "2022-09-04T14:48:30.127333Z",
"structure_string": "Li16 Mn8 P16 O64\n1.0\n8.956027 0.000000 0.000000\n0.000000 9.083163 0.000000\n0.000000 0.000000 13.436482\nLi Mn P O\n16 8 16 64\ndirect\n0.784363 0.958657 0.372997 Li\n0.715637 0.958657 0.872997 Li\n0.045633 0.773659 0.373423 Li\n0.454367 0.773659 0.873423 Li\n0.954367 0.726341 0.873423 Li\n0.545633 0.726341 0.373423 Li\n0.284363 0.541343 0.372997 Li\n0.215637 0.541343 0.872997 Li\n0.784363 0.458657 0.127003 Li\n0.715637 0.458657 0.627003 Li\n0.454367 0.273659 0.626577 Li\n0.045633 0.273659 0.126577 Li\n0.954367 0.226341 0.626577 Li\n0.545633 0.226341 0.126577 Li\n0.215637 0.041343 0.627003 Li\n0.284363 0.041343 0.127003 Li\n0.895446 0.860347 0.123865 Mn\n0.604554 0.860347 0.623865 Mn\n0.104554 0.639653 0.623865 Mn\n0.395446 0.639653 0.123865 Mn\n0.895446 0.360347 0.376135 Mn\n0.604554 0.360347 0.876135 Mn\n0.395446 0.139653 0.376135 Mn\n0.104554 0.139653 0.876135 Mn\n0.934517 0.926513 0.719565 P\n0.565483 0.926513 0.219565 P\n0.186408 0.840082 0.989655 P\n0.313592 0.840082 0.489655 P\n0.813592 0.659918 0.489655 P\n0.686408 0.659918 0.989655 P\n0.434517 0.573487 0.719565 P\n0.065483 0.573487 0.219565 P\n0.565483 0.426513 0.280435 P\n0.934517 0.426513 0.780435 P\n0.313592 0.340082 0.010345 P\n0.186408 0.340082 0.510345 P\n0.813592 0.159918 0.010345 P\n0.686408 0.159918 0.510345 P\n0.434517 0.073487 0.780435 P\n0.065483 0.073487 0.280435 P\n0.298020 0.009670 0.474246 O\n0.201980 0.009670 0.974246 O\n0.999367 0.976245 0.358954 O\n0.500633 0.976245 0.858954 O\n0.531783 0.978890 0.330530 O\n0.968217 0.978890 0.830530 O\n0.741052 0.921628 0.220565 O\n0.758948 0.921628 0.720565 O\n0.276426 0.810455 0.087197 O\n0.223574 0.810455 0.587197 O\n0.020914 0.798302 0.013375 O\n0.479086 0.798302 0.513375 O\n0.996797 0.765286 0.718648 O\n0.503203 0.765286 0.218648 O\n0.264922 0.752823 0.400009 O\n0.235078 0.752823 0.900009 O\n0.764922 0.747177 0.400009 O\n0.735078 0.747177 0.900009 O\n0.003203 0.734714 0.218648 O\n0.496797 0.734714 0.718648 O\n0.979086 0.701698 0.513375 O\n0.520914 0.701698 0.013375 O\n0.776426 0.689545 0.087197 O\n0.723574 0.689545 0.587197 O\n0.258948 0.578372 0.720565 O\n0.241052 0.578372 0.220565 O\n0.468217 0.521110 0.830530 O\n0.031783 0.521110 0.330530 O\n0.499367 0.523755 0.358954 O\n0.000633 0.523755 0.858954 O\n0.798020 0.490330 0.474246 O\n0.701980 0.490330 0.974246 O\n0.298020 0.509670 0.025754 O\n0.201980 0.509670 0.525754 O\n0.500633 0.476245 0.641046 O\n0.999367 0.476245 0.141046 O\n0.531783 0.478890 0.169470 O\n0.968217 0.478890 0.669470 O\n0.758948 0.421628 0.779435 O\n0.741052 0.421628 0.279435 O\n0.276426 0.310455 0.412803 O\n0.223574 0.310455 0.912803 O\n0.479086 0.298302 0.986625 O\n0.020914 0.298302 0.486625 O\n0.996797 0.265286 0.781352 O\n0.503203 0.265286 0.281352 O\n0.264922 0.252823 0.099991 O\n0.235078 0.252823 0.599991 O\n0.764922 0.247177 0.099991 O\n0.735078 0.247177 0.599991 O\n0.496797 0.234714 0.781352 O\n0.003203 0.234714 0.281352 O\n0.979086 0.201698 0.986625 O\n0.520914 0.201698 0.486625 O\n0.776426 0.189545 0.412803 O\n0.723574 0.189545 0.912803 O\n0.258948 0.078372 0.779435 O\n0.241052 0.078372 0.279435 O\n0.468217 0.021110 0.669470 O\n0.031783 0.021110 0.169470 O\n0.000633 0.023755 0.641046 O\n0.499367 0.023755 0.141046 O\n0.798020 0.990330 0.025754 O\n0.701980 0.990330 0.525754 O\n",
"nsites": 104,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1448707240622746,
"density_atomic": 0.09514703574881865,
"volume": 1093.0450873377972,
"volume_molar": 6.3292993970910665,
"formula_full": "Li16 Mn8 P16 O64",
"formula_reduced": "Li2Mn(PO4)2",
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"energy": -766.78805394,
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"updated_at": "2021-11-28T01:39:46.234000Z",
"spacegroup": 61
},
{
"id": "mp-1041233",
"created_at": "2022-09-04T14:48:30.134060Z",
"structure_string": "Zn2 Sn6 P6 O26\n1.0\n6.600138 0.000000 0.000000\n0.000000 8.255306 0.000000\n0.000000 0.896869 11.035220\nZn Sn P O\n2 6 6 26\ndirect\n0.750000 0.411341 0.128508 Zn\n0.250000 0.588659 0.871492 Zn\n0.250000 0.655459 0.222626 Sn\n0.750000 0.344541 0.777374 Sn\n0.250000 0.214310 0.444794 Sn\n0.500000 0.000000 0.000000 Sn\n0.750000 0.785690 0.555206 Sn\n0.000000 0.000000 0.000000 Sn\n0.250000 0.788579 0.502457 P\n0.750000 0.211421 0.497543 P\n0.250000 0.275201 0.763461 P\n0.750000 0.724799 0.236539 P\n0.750000 0.653470 0.875566 P\n0.250000 0.346530 0.124434 P\n0.750000 0.599108 0.741843 O\n0.566999 0.241943 0.410217 O\n0.250000 0.211623 0.637342 O\n0.546190 0.740768 0.895683 O\n0.750000 0.341455 0.592822 O\n0.750000 0.135809 0.873800 O\n0.250000 0.658545 0.407178 O\n0.046190 0.259232 0.104317 O\n0.250000 0.958932 0.433044 O\n0.750000 0.041068 0.566956 O\n0.070416 0.397247 0.783967 O\n0.250000 0.864191 0.126200 O\n0.570416 0.602753 0.216033 O\n0.750000 0.481416 0.951860 O\n0.750000 0.788377 0.362658 O\n0.453810 0.259232 0.104317 O\n0.933001 0.241943 0.410217 O\n0.433001 0.758057 0.589783 O\n0.429584 0.397247 0.783967 O\n0.250000 0.400892 0.258157 O\n0.750000 0.869663 0.141194 O\n0.250000 0.130337 0.858806 O\n0.929584 0.602753 0.216033 O\n0.953810 0.740768 0.895683 O\n0.066999 0.758057 0.589783 O\n0.250000 0.518584 0.048140 O\n",
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"density": 3.990443767018707,
"density_atomic": 0.06652621323571971,
"volume": 601.2667496685791,
"volume_molar": 9.052282502029668,
"formula_full": "Zn2 Sn6 P6 O26",
"formula_reduced": "ZnSn3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -275.92534385000005,
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"updated_at": "2021-11-28T01:39:46.913000Z",
"spacegroup": 11
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{
"id": "mp-505798",
"created_at": "2022-09-04T14:48:30.150474Z",
"structure_string": "Na32 Ti8 Se32\n1.0\n3.703408 14.126852 0.000000\n-3.703408 14.126852 0.000000\n0.000000 12.049472 18.060138\nNa Ti Se\n32 8 32\ndirect\n0.655431 0.673504 0.815482 Na\n0.326496 0.344569 0.684518 Na\n0.344569 0.326496 0.184518 Na\n0.673504 0.655431 0.315482 Na\n0.822173 0.867129 0.673666 Na\n0.132871 0.177827 0.826334 Na\n0.177827 0.132871 0.326334 Na\n0.867129 0.822173 0.173666 Na\n0.579731 0.118365 0.936673 Na\n0.881635 0.420269 0.563327 Na\n0.420269 0.881635 0.063327 Na\n0.118365 0.579731 0.436673 Na\n0.567617 0.802606 0.635976 Na\n0.197394 0.432383 0.864024 Na\n0.432383 0.197394 0.364024 Na\n0.802606 0.567617 0.135976 Na\n0.066483 0.592964 0.020112 Na\n0.407036 0.933517 0.479888 Na\n0.933517 0.407036 0.979888 Na\n0.592964 0.066483 0.520112 Na\n0.030024 0.115170 0.223216 Na\n0.884830 0.969976 0.276784 Na\n0.969976 0.884830 0.776784 Na\n0.115170 0.030024 0.723216 Na\n0.616128 0.460609 0.788978 Na\n0.539391 0.383872 0.711022 Na\n0.383872 0.539391 0.211022 Na\n0.460609 0.616128 0.288978 Na\n0.687259 0.214914 0.007124 Na\n0.785086 0.312741 0.492876 Na\n0.312741 0.785086 0.992876 Na\n0.214914 0.687259 0.507124 Na\n0.168552 0.774715 0.903198 Ti\n0.225285 0.831448 0.596802 Ti\n0.831448 0.225285 0.096802 Ti\n0.774715 0.168552 0.403198 Ti\n0.325316 0.154885 0.128068 Ti\n0.845115 0.674684 0.371932 Ti\n0.674684 0.845115 0.871932 Ti\n0.154885 0.325316 0.628068 Ti\n0.803097 0.339582 0.337043 Se\n0.660418 0.196903 0.162957 Se\n0.196903 0.660418 0.662957 Se\n0.339582 0.803097 0.837043 Se\n0.074661 0.856206 0.369788 Se\n0.143794 0.925339 0.130212 Se\n0.925339 0.143794 0.630212 Se\n0.856206 0.074661 0.869788 Se\n0.168808 0.689026 0.032787 Se\n0.310974 0.831192 0.467213 Se\n0.831192 0.310974 0.967213 Se\n0.689026 0.168808 0.532787 Se\n0.304658 0.541083 0.862533 Se\n0.458917 0.695342 0.637467 Se\n0.695342 0.458917 0.137467 Se\n0.541083 0.304658 0.362533 Se\n0.223947 0.254379 0.024415 Se\n0.745621 0.776053 0.475585 Se\n0.776053 0.745621 0.975585 Se\n0.254379 0.223947 0.524415 Se\n0.430629 0.059853 0.687195 Se\n0.940147 0.569371 0.812805 Se\n0.569371 0.940147 0.312805 Se\n0.059853 0.430629 0.187195 Se\n0.900552 0.404133 0.711462 Se\n0.595867 0.099448 0.788538 Se\n0.099448 0.595867 0.288538 Se\n0.404133 0.900552 0.211462 Se\n0.057071 0.587515 0.587159 Se\n0.412485 0.942929 0.912841 Se\n0.942929 0.412485 0.412841 Se\n0.587515 0.057071 0.087159 Se\n",
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"formula_full": "Na32 Ti8 Se32",
"formula_reduced": "Na4TiSe4",
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{
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"created_at": "2022-09-04T14:48:30.202810Z",
"structure_string": "La12 B4 N8 O12\n1.0\n3.715635 0.000000 0.000000\n0.000000 11.060764 0.000000\n0.000000 0.000000 12.745953\nLa B N O\n12 4 8 12\ndirect\n0.250000 0.417510 0.383937 La\n0.250000 0.082490 0.883937 La\n0.750000 0.582490 0.616063 La\n0.750000 0.917510 0.116063 La\n0.250000 0.275299 0.627513 La\n0.250000 0.224701 0.127513 La\n0.750000 0.724701 0.372487 La\n0.750000 0.775299 0.872487 La\n0.750000 0.111234 0.385435 La\n0.750000 0.388766 0.885435 La\n0.250000 0.888766 0.614565 La\n0.250000 0.611234 0.114565 La\n0.750000 0.081562 0.709570 B\n0.750000 0.418438 0.209570 B\n0.250000 0.918438 0.290430 B\n0.250000 0.581562 0.790430 B\n0.250000 0.467486 0.732949 N\n0.250000 0.032514 0.232949 N\n0.750000 0.532514 0.267051 N\n0.750000 0.967486 0.767051 N\n0.750000 0.199615 0.761488 N\n0.750000 0.300385 0.261488 N\n0.250000 0.800385 0.238512 N\n0.250000 0.699615 0.738512 N\n0.250000 0.609727 0.466780 O\n0.250000 0.890273 0.966780 O\n0.750000 0.390273 0.533220 O\n0.750000 0.109727 0.033220 O\n0.250000 0.210705 0.446104 O\n0.250000 0.289295 0.946104 O\n0.750000 0.789295 0.553896 O\n0.750000 0.710705 0.053896 O\n0.750000 0.078613 0.595979 O\n0.750000 0.421387 0.095979 O\n0.250000 0.921387 0.404021 O\n0.250000 0.578613 0.904021 O\n",
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{
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"structure_string": "K4 Pd6 Se8\n1.0\n0.000000 5.609296 13.474988\n3.215515 0.000000 13.474988\n3.215515 5.609296 0.000000\nK Pd Se\n4 6 8\ndirect\n0.823368 0.823368 0.676632 K\n0.676632 0.676632 0.823368 K\n0.426632 0.426632 0.573368 K\n0.573368 0.573368 0.426632 K\n0.750929 0.750929 0.249071 Pd\n0.000929 0.000929 0.499071 Pd\n0.499071 0.499071 0.000929 Pd\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n0.249071 0.249071 0.750929 Pd\n0.777984 0.099344 0.889267 Se\n0.099344 0.777984 0.233406 Se\n0.889267 0.233406 0.777984 Se\n0.016594 0.360733 0.150656 Se\n0.472016 0.150656 0.360733 Se\n0.233406 0.889267 0.099344 Se\n0.360733 0.016594 0.472016 Se\n0.150656 0.472016 0.016594 Se\n",
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{
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"structure_string": "Y2 H2 O4\n1.0\n3.670797 0.000000 0.000000\n0.000000 4.346052 0.000000\n0.000000 2.308730 5.695979\nY H O\n2 2 4\ndirect\n0.750000 0.353099 0.310695 Y\n0.250000 0.646901 0.689305 Y\n0.250000 0.888396 0.097706 H\n0.750000 0.111604 0.902294 H\n0.250000 0.214717 0.550208 O\n0.750000 0.785283 0.449792 O\n0.250000 0.683461 0.067535 O\n0.750000 0.316539 0.932465 O\n",
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{
"id": "mp-1205571",
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"structure_string": "Ba3 Pu1 O6\n1.0\n-4.597848 -4.597848 0.000000\n-4.597848 0.000000 -4.597848\n0.000000 -4.597848 -4.597848\nBa Pu O\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Pu\n0.775149 0.775149 0.224851 O\n0.224851 0.224851 0.775149 O\n0.775149 0.224851 0.775149 O\n0.224851 0.775149 0.224851 O\n0.224851 0.775149 0.775149 O\n0.775149 0.224851 0.224851 O\n",
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