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{
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{
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"spacegroup": 164
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{
"id": "mp-976258",
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"structure_string": "Eu1 Pt1 O3\n1.0\n4.066685 0.000000 0.000000\n0.000000 4.066685 0.000000\n0.000000 0.000000 4.066685\nEu Pt O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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"structure_string": "Ca4 Pb4 I24\n1.0\n0.000000 10.544518 11.748631\n6.558114 0.000000 11.748631\n6.558114 10.544518 0.000000\nCa Pb I\n4 4 24\ndirect\n0.085623 0.695162 0.632369 Ca\n0.617631 0.663154 0.164377 Ca\n0.554838 0.164377 0.663154 Ca\n0.586846 0.632369 0.695162 Ca\n0.264423 0.607789 0.910948 Pb\n0.339052 0.033161 0.985577 Pb\n0.642211 0.985577 0.033161 Pb\n0.216839 0.910948 0.607789 Pb\n0.190108 0.602153 0.206153 I\n0.410267 0.972428 0.238172 I\n0.231733 0.794826 0.408405 I\n0.356473 0.273602 0.422515 I\n0.637986 0.417358 0.175839 I\n0.339886 0.464992 0.654505 I\n0.043847 0.248414 0.059892 I\n0.647847 0.059892 0.248414 I\n0.540617 0.654505 0.464992 I\n0.277572 0.839733 0.870867 I\n0.455174 0.018267 0.684964 I\n0.768817 0.175839 0.417358 I\n0.947410 0.422515 0.273602 I\n0.976398 0.893527 0.302590 I\n0.832642 0.612014 0.481183 I\n0.565036 0.408405 0.794826 I\n0.379133 0.238172 0.972428 I\n0.785008 0.910114 0.709383 I\n0.001586 0.206153 0.602153 I\n0.595495 0.709383 0.910114 I\n0.074161 0.481183 0.612014 I\n0.827485 0.302590 0.893527 I\n0.841595 0.684964 0.018267 I\n0.011828 0.870867 0.839733 I\n",
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"volume": 1624.8862127079578,
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"spacegroup": 43
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{
"id": "mp-12543",
"created_at": "2022-09-04T14:42:42.056443Z",
"structure_string": "Dy6 Pd4\n1.0\n7.810356 0.000000 0.000000\n0.000000 7.810356 0.000000\n0.000000 0.000000 3.944861\nDy Pd\n6 4\ndirect\n0.835189 0.664811 0.500000 Dy\n0.335189 0.835189 0.500000 Dy\n0.164811 0.335189 0.500000 Dy\n0.664811 0.164811 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.132480 0.632480 0.000000 Pd\n0.632480 0.867520 0.000000 Pd\n0.367520 0.132480 0.000000 Pd\n0.867520 0.367520 0.000000 Pd\n",
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"volume": 240.6430728095158,
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"formula_full": "Dy6 Pd4",
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"energy": -55.69058006,
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{
"id": "mp-1519587",
"created_at": "2022-09-04T14:42:38.909305Z",
"structure_string": "Na1 Eu1 Mn4 O12\n1.0\n0.000000 -3.652863 -3.781641\n0.000000 -3.652863 3.781641\n-7.567189 0.000000 0.000000\nNa Eu Mn O\n1 1 4 12\ndirect\n0.987285 0.012715 0.000000 Na\n0.516540 0.483460 0.500000 Eu\n0.503321 0.993967 0.242891 Mn\n0.503321 0.993967 0.757109 Mn\n0.006033 0.496679 0.757109 Mn\n0.006033 0.496679 0.242891 Mn\n0.306255 0.304805 0.254732 O\n0.695195 0.693745 0.254732 O\n0.695195 0.693745 0.745268 O\n0.306255 0.304805 0.745268 O\n0.199914 0.800086 0.200060 O\n0.789457 0.210543 0.309542 O\n0.789457 0.210543 0.690458 O\n0.199914 0.800086 0.799940 O\n0.563152 0.050522 0.000000 O\n0.440184 0.946290 0.500000 O\n0.949478 0.436848 0.000000 O\n0.053710 0.559816 0.500000 O\n",
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{
"id": "mp-1182504",
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"structure_string": "Ce3 Si6 Pd20\n1.0\n6.625411 -2.519891 3.930079\n1.421368 4.742763 2.444440\n-2.160067 -3.258257 11.636681\nCe Si Pd\n3 6 20\ndirect\n0.409326 0.385848 0.234845 Ce\n0.000048 0.999897 0.999924 Ce\n0.590398 0.614021 0.765194 Ce\n0.203102 0.903788 0.224444 Si\n0.301150 0.439359 0.700370 Si\n0.405426 0.850744 0.599467 Si\n0.594765 0.149054 0.400303 Si\n0.698910 0.560460 0.299490 Si\n0.797005 0.096265 0.775772 Si\n0.654756 0.299599 0.963181 Pd\n0.884578 0.356491 0.592999 Pd\n0.099703 0.879368 0.750908 Pd\n0.303768 0.194881 0.060681 Pd\n0.115157 0.643692 0.407310 Pd\n0.900541 0.120487 0.248889 Pd\n0.269060 0.253565 0.541711 Pd\n0.730860 0.746146 0.458242 Pd\n0.410615 0.827456 0.403623 Pd\n0.646008 0.950896 0.172229 Pd\n0.345170 0.700734 0.036867 Pd\n0.016977 0.592932 0.214976 Pd\n0.902048 0.846969 0.613435 Pd\n0.178930 0.515055 0.913467 Pd\n0.696107 0.805267 0.939396 Pd\n0.354282 0.049081 0.827697 Pd\n0.821446 0.485048 0.086395 Pd\n0.589439 0.172563 0.596156 Pd\n0.983129 0.407030 0.785173 Pd\n0.097296 0.153302 0.386856 Pd\n",
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{
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"structure_string": "Mg14 Mn1 V1 O16\n1.0\n4.291668 0.000000 0.000000\n0.000000 8.565550 0.000000\n0.000000 0.000000 8.588858\nMg Mn V O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.250717 Mg\n0.500000 0.000000 0.749283 Mg\n0.500000 0.500000 0.250075 Mg\n0.500000 0.500000 0.749925 Mg\n0.500000 0.251972 0.000000 Mg\n0.500000 0.250934 0.500000 Mg\n0.500000 0.748028 0.000000 Mg\n0.500000 0.749066 0.500000 Mg\n0.000000 0.251390 0.250211 Mg\n0.000000 0.251390 0.749789 Mg\n0.000000 0.748610 0.250211 Mg\n0.000000 0.748610 0.749789 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 V\n0.000000 0.257890 0.000000 O\n0.000000 0.255537 0.500000 O\n0.000000 0.742110 0.000000 O\n0.000000 0.744463 0.500000 O\n0.500000 0.249149 0.250015 O\n0.500000 0.249149 0.749985 O\n0.500000 0.750851 0.250015 O\n0.500000 0.750851 0.749985 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.250926 O\n0.000000 0.000000 0.749074 O\n0.000000 0.500000 0.250674 O\n0.000000 0.500000 0.749326 O\n",
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"formula_full": "Mg14 Mn1 V1 O16",
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{
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"structure_string": "Cr4 O8\n1.0\n0.000000 4.186507 4.186507\n4.186507 0.000000 4.186507\n4.186507 4.186507 0.000000\nCr O\n4 8\ndirect\n0.125000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.356516 0.930451 0.356516 O\n0.930451 0.356516 0.356516 O\n0.356516 0.356516 0.356516 O\n0.356516 0.356516 0.930451 O\n0.893484 0.893484 0.893484 O\n0.893484 0.893484 0.319549 O\n0.319549 0.893484 0.893484 O\n0.893484 0.319549 0.893484 O\n",
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{
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{
"id": "mp-1232119",
"created_at": "2022-09-04T14:42:42.143090Z",
"structure_string": "Mg2 Sc4 S8\n1.0\n-3.988144 3.988144 4.079893\n3.988144 -3.988144 4.079893\n3.988144 3.988144 -4.079893\nMg Sc S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.875000 0.756883 0.381883 Sc\n0.506883 0.125000 0.881883 Sc\n0.375000 0.493117 0.618117 Sc\n0.243117 0.625000 0.118117 Sc\n0.521942 0.383244 0.257668 S\n0.735726 0.478058 0.861302 S\n0.125576 0.264274 0.742332 S\n0.616756 0.874424 0.138698 S\n0.228058 0.985726 0.361302 S\n0.014274 0.375576 0.242332 S\n0.624424 0.866756 0.638698 S\n0.133244 0.771942 0.757668 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"S"
],
"chemical_system": "Mg-S-Sc",
"density": 3.102407926799173,
"density_atomic": 0.05393586013649957,
"volume": 259.56756719127384,
"volume_molar": 11.16537447397578,
"formula_full": "Mg2 Sc4 S8",
"formula_reduced": "Mg(ScS2)2",
"formula_anonymous": "AB2C4",
"energy": -88.37865502,
"energy_per_atom": -6.312761072857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.35465502,
"band_gap": 1.8148,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.498000Z",
"spacegroup": 122
},
{
"id": "mp-1043098",
"created_at": "2022-09-04T14:42:39.043323Z",
"structure_string": "Mg4 Mn4 Ni4 P8 O36\n1.0\n6.216439 0.000000 0.000000\n0.000000 7.225478 0.000000\n0.000000 0.000000 14.216389\nMg Mn Ni P O\n4 4 4 8 36\ndirect\n0.750000 0.381570 0.778952 Mg\n0.750000 0.118430 0.278952 Mg\n0.250000 0.618430 0.221048 Mg\n0.250000 0.881570 0.721048 Mg\n0.750000 0.851987 0.879884 Mn\n0.250000 0.148013 0.120116 Mn\n0.250000 0.351987 0.620116 Mn\n0.750000 0.648013 0.379884 Mn\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.250000 0.860605 0.933559 P\n0.750000 0.139395 0.066441 P\n0.750000 0.360605 0.566441 P\n0.250000 0.639395 0.433559 P\n0.750000 0.892848 0.697500 P\n0.250000 0.107152 0.302500 P\n0.250000 0.392848 0.802500 P\n0.750000 0.607152 0.197500 P\n0.037399 0.109927 0.358517 O\n0.537399 0.890073 0.641483 O\n0.962601 0.609927 0.141483 O\n0.462601 0.390073 0.858517 O\n0.962601 0.890073 0.641483 O\n0.462601 0.109927 0.358517 O\n0.037399 0.390073 0.858517 O\n0.537399 0.609927 0.141483 O\n0.250000 0.830150 0.480431 O\n0.750000 0.169850 0.519569 O\n0.750000 0.330150 0.019569 O\n0.250000 0.669850 0.980431 O\n0.750000 0.642760 0.945748 O\n0.250000 0.357240 0.054252 O\n0.250000 0.142760 0.554252 O\n0.750000 0.857240 0.445748 O\n0.750000 0.713935 0.763615 O\n0.250000 0.286065 0.236385 O\n0.250000 0.213935 0.736385 O\n0.750000 0.786065 0.263615 O\n0.438815 0.625367 0.361169 O\n0.938815 0.374633 0.638831 O\n0.561185 0.125367 0.138831 O\n0.061185 0.874633 0.861169 O\n0.561185 0.374633 0.638831 O\n0.061185 0.625367 0.361169 O\n0.438815 0.874633 0.861169 O\n0.938815 0.125367 0.138831 O\n0.750000 0.447126 0.272006 O\n0.250000 0.552874 0.727994 O\n0.250000 0.947126 0.227994 O\n0.750000 0.052874 0.772006 O\n0.750000 0.512491 0.493723 O\n0.250000 0.487509 0.506277 O\n0.250000 0.012491 0.006277 O\n0.750000 0.987509 0.993723 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mg",
"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Mg-Mn-Ni-O-P",
"density": 3.5769810691862474,
"density_atomic": 0.08769815749324764,
"volume": 638.5538944111995,
"volume_molar": 6.8668954196257515,
"formula_full": "Mg4 Mn4 Ni4 P8 O36",
"formula_reduced": "MgMnNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -420.69953942,
"energy_per_atom": -7.512491775357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.13153942,
"band_gap": 0.0268999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9982303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.979000Z",
"spacegroup": 62
}
]
}