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{
"id": "mp-1186666",
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"structure_string": "Pm1 Pu3\n1.0\n-2.421228 2.421228 4.952078\n2.421228 -2.421228 4.952078\n2.421228 2.421228 -4.952078\nPm Pu\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.750000 0.250000 0.500000 Pu\n0.250000 0.750000 0.500000 Pu\n0.500000 0.500000 0.000000 Pu\n",
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{
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{
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{
"id": "mp-1078286",
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"structure_string": "Ce2 Mn2 As2 O2\n1.0\n4.052511 0.000000 0.000000\n0.000000 4.052511 0.000000\n0.000000 0.000000 8.945474\nCe Mn As O\n2 2 2 2\ndirect\n0.000000 0.500000 0.864350 Ce\n0.500000 0.000000 0.135650 Ce\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.307361 As\n0.500000 0.000000 0.692639 As\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ce2 Mn2 As2 O2",
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{
"id": "mp-1102633",
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"structure_string": "Tm4 Co4 Si4\n1.0\n0.000000 -4.131563 0.000000\n-6.787675 0.000000 0.000000\n0.000000 0.000000 -6.944525\nTm Co Si\n4 4 4\ndirect\n0.750000 0.515145 0.807667 Tm\n0.750000 0.015145 0.692333 Tm\n0.250000 0.484855 0.192333 Tm\n0.250000 0.984855 0.307667 Tm\n0.750000 0.352200 0.438190 Co\n0.750000 0.852200 0.061810 Co\n0.250000 0.647800 0.561810 Co\n0.250000 0.147800 0.938190 Co\n0.750000 0.197643 0.105241 Si\n0.750000 0.697643 0.394759 Si\n0.250000 0.802357 0.894759 Si\n0.250000 0.302357 0.605241 Si\n",
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"formula_full": "Tm4 Co4 Si4",
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{
"id": "mp-31954",
"created_at": "2022-09-04T14:39:34.645712Z",
"structure_string": "Mn10 P12 O44\n1.0\n6.781808 0.000000 0.000000\n0.000000 10.716512 0.000000\n0.000000 3.429273 12.255769\nMn P O\n10 12 44\ndirect\n0.997254 0.206112 0.339264 Mn\n0.002746 0.793888 0.660736 Mn\n0.252561 0.209523 0.137780 Mn\n0.497254 0.293888 0.660736 Mn\n0.752561 0.290477 0.862220 Mn\n0.747439 0.790477 0.862220 Mn\n0.247439 0.709523 0.137780 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.502746 0.706112 0.339264 Mn\n0.700475 0.416895 0.415134 P\n0.615634 0.571634 0.747042 P\n0.299525 0.583105 0.584866 P\n0.115634 0.928366 0.252958 P\n0.200475 0.083105 0.584866 P\n0.384366 0.428366 0.252958 P\n0.736949 0.229788 0.084841 P\n0.236949 0.270212 0.915159 P\n0.263051 0.770212 0.915159 P\n0.884366 0.071634 0.747042 P\n0.763051 0.729788 0.084841 P\n0.799525 0.916895 0.415134 P\n0.727107 0.172293 0.755899 O\n0.295043 0.633341 0.005431 O\n0.471474 0.550159 0.843436 O\n0.816689 0.851922 0.536123 O\n0.528526 0.449841 0.156564 O\n0.052349 0.318706 0.851249 O\n0.703642 0.441243 0.738686 O\n0.918422 0.233625 0.154762 O\n0.552349 0.181294 0.148751 O\n0.220480 0.849405 0.003582 O\n0.697326 0.565300 0.383494 O\n0.683311 0.351922 0.536123 O\n0.795043 0.866659 0.994569 O\n0.279520 0.349405 0.003582 O\n0.447651 0.818706 0.851249 O\n0.498822 0.368953 0.362604 O\n0.197326 0.934700 0.616506 O\n0.779520 0.150595 0.996418 O\n0.418422 0.266375 0.845238 O\n0.772893 0.672293 0.755899 O\n0.947651 0.681294 0.148751 O\n0.372201 0.132398 0.637644 O\n0.971474 0.949841 0.156564 O\n0.272893 0.827707 0.244101 O\n0.227107 0.327707 0.244101 O\n0.302674 0.434700 0.616506 O\n0.501178 0.631047 0.637396 O\n0.001178 0.868953 0.362604 O\n0.872201 0.367602 0.362356 O\n0.203642 0.058757 0.261314 O\n0.081578 0.766375 0.845238 O\n0.720480 0.650595 0.996418 O\n0.028526 0.050159 0.843436 O\n0.204957 0.133341 0.005431 O\n0.127799 0.632398 0.637644 O\n0.704957 0.366659 0.994569 O\n0.296358 0.558757 0.261314 O\n0.802674 0.065300 0.383494 O\n0.183311 0.148078 0.463877 O\n0.796358 0.941243 0.738686 O\n0.627799 0.867602 0.362356 O\n0.316689 0.648078 0.463877 O\n0.581578 0.733625 0.154762 O\n0.998822 0.131047 0.637396 O\n",
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"formula_full": "Mn10 P12 O44",
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{
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"structure_string": "Pr4 Se8\n1.0\n4.227730 0.000000 0.000000\n0.000000 8.487644 0.000000\n0.000000 0.030353 8.612549\nPr Se\n4 8\ndirect\n0.278092 0.626675 0.725467 Pr\n0.721908 0.373325 0.274533 Pr\n0.778092 0.873325 0.274533 Pr\n0.221908 0.126675 0.725467 Pr\n0.316635 0.881521 0.002010 Se\n0.756925 0.874754 0.632258 Se\n0.183365 0.381521 0.002010 Se\n0.816635 0.618479 0.997990 Se\n0.256925 0.625246 0.367742 Se\n0.683365 0.118479 0.997990 Se\n0.743075 0.374754 0.632258 Se\n0.243075 0.125246 0.367742 Se\n",
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{
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"structure_string": "La1 Ge2 Ir3\n1.0\n2.847087 -4.931299 0.000000\n2.847087 4.931299 0.000000\n0.000000 0.000000 3.855797\nLa Ge Ir\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
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{
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"structure_string": "Nb12 Si4 Te24\n1.0\n6.418526 0.000000 0.000000\n0.000000 11.638389 0.000000\n0.000000 0.000000 14.940604\nNb Si Te\n12 4 24\ndirect\n0.167012 0.835960 0.750000 Nb\n0.667012 0.664040 0.750000 Nb\n0.332988 0.335960 0.250000 Nb\n0.832988 0.164040 0.250000 Nb\n0.697784 0.966261 0.750000 Nb\n0.197784 0.533739 0.750000 Nb\n0.802216 0.466261 0.250000 Nb\n0.302216 0.033739 0.250000 Nb\n0.968399 0.311870 0.750000 Nb\n0.468399 0.188130 0.750000 Nb\n0.531601 0.811870 0.250000 Nb\n0.031601 0.688130 0.250000 Nb\n0.075383 0.074795 0.750000 Si\n0.575383 0.425205 0.750000 Si\n0.424617 0.574795 0.250000 Si\n0.924617 0.925205 0.250000 Si\n0.849042 0.816801 0.621904 Te\n0.349042 0.683199 0.878096 Te\n0.650958 0.316801 0.378096 Te\n0.150958 0.183199 0.121904 Te\n0.150958 0.183199 0.378096 Te\n0.650958 0.316801 0.121904 Te\n0.349042 0.683199 0.621904 Te\n0.849042 0.816801 0.878096 Te\n0.795798 0.155152 0.624592 Te\n0.295798 0.344848 0.875408 Te\n0.704202 0.655152 0.375408 Te\n0.204202 0.844848 0.124592 Te\n0.204202 0.844848 0.375408 Te\n0.704202 0.655152 0.124592 Te\n0.295798 0.344848 0.624592 Te\n0.795798 0.155152 0.875408 Te\n0.356312 0.997828 0.627993 Te\n0.856312 0.502172 0.872007 Te\n0.143688 0.497828 0.372007 Te\n0.643688 0.002172 0.127993 Te\n0.643688 0.002172 0.372007 Te\n0.143688 0.497828 0.127993 Te\n0.856312 0.502172 0.627993 Te\n0.356312 0.997828 0.872007 Te\n",
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{
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"structure_string": "Mg1 Fe7 Ni6 O16\n1.0\n4.255291 -4.254400 -0.000369\n-4.255291 -0.000369 -4.254400\n8.641022 4.384435 -4.384435\nMg Fe Ni O\n1 7 6 16\ndirect\n0.069658 0.930342 0.781150 Mg\n0.321650 0.678350 0.053578 Fe\n0.991982 0.008018 0.031734 Fe\n0.565515 0.936670 0.318191 Fe\n0.063330 0.434485 0.318191 Fe\n0.628895 0.371105 0.131171 Fe\n0.563414 0.949097 0.817626 Fe\n0.050903 0.436586 0.817626 Fe\n0.063922 0.936078 0.314493 Ni\n0.317906 0.682094 0.557991 Ni\n0.799482 0.681780 0.555284 Ni\n0.318220 0.200518 0.555284 Ni\n0.810177 0.189823 0.562249 Ni\n0.564091 0.435909 0.811774 Ni\n0.430382 0.569618 0.200533 O\n0.191579 0.808421 0.433390 O\n0.687317 0.830278 0.442459 O\n0.169722 0.312683 0.442459 O\n0.958355 0.563515 0.193299 O\n0.436485 0.041645 0.193299 O\n0.693063 0.306937 0.438017 O\n0.925842 0.074158 0.221605 O\n0.190671 0.809329 0.914138 O\n0.435954 0.564046 0.683461 O\n0.694534 0.806602 0.916929 O\n0.193398 0.305466 0.916929 O\n0.935717 0.561313 0.679237 O\n0.438687 0.064283 0.679237 O\n0.937031 0.062969 0.678743 O\n0.687535 0.312465 0.933675 O\n",
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{
"id": "mp-1197413",
"created_at": "2022-09-04T14:39:34.637676Z",
"structure_string": "Sc36 Te8\n1.0\n3.878589 -7.814611 0.000000\n3.878589 7.814611 0.000000\n0.000000 0.000000 17.359317\nSc Te\n36 8\ndirect\n0.349640 0.201576 0.869116 Sc\n0.798424 0.650360 0.869116 Sc\n0.650360 0.798424 0.369116 Sc\n0.201576 0.349640 0.369116 Sc\n0.600184 0.951664 0.641090 Sc\n0.048336 0.399816 0.641090 Sc\n0.399816 0.048336 0.141090 Sc\n0.951664 0.600184 0.141090 Sc\n0.734957 0.265043 0.794868 Sc\n0.265043 0.734957 0.294868 Sc\n0.575766 0.424234 0.431187 Sc\n0.424234 0.575766 0.931187 Sc\n0.614444 0.385556 0.021404 Sc\n0.385556 0.614444 0.521404 Sc\n0.232645 0.210140 0.560719 Sc\n0.789860 0.767355 0.560719 Sc\n0.767355 0.789860 0.060719 Sc\n0.210140 0.232645 0.060719 Sc\n0.984591 0.015409 0.715022 Sc\n0.015409 0.984591 0.215022 Sc\n0.930976 0.069024 0.924991 Sc\n0.069024 0.930976 0.424991 Sc\n0.475488 0.524512 0.701940 Sc\n0.524512 0.475488 0.201940 Sc\n0.135842 0.864158 0.987332 Sc\n0.864158 0.135842 0.487332 Sc\n0.459983 0.983458 0.449059 Sc\n0.016542 0.540017 0.449059 Sc\n0.540017 0.016542 0.949059 Sc\n0.983458 0.459983 0.949059 Sc\n0.225847 0.774153 0.806369 Sc\n0.774153 0.225847 0.306369 Sc\n0.674476 0.325524 0.578816 Sc\n0.325524 0.674476 0.078816 Sc\n0.180707 0.819293 0.584543 Sc\n0.819293 0.180707 0.084543 Sc\n0.381334 0.121695 0.703642 Te\n0.878305 0.618666 0.703642 Te\n0.618666 0.878305 0.203642 Te\n0.121695 0.381334 0.203642 Te\n0.627700 0.866568 0.805919 Te\n0.133432 0.372300 0.805919 Te\n0.372300 0.133432 0.305919 Te\n0.866568 0.627700 0.305919 Te\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Sc",
"Te"
],
"chemical_system": "Sc-Te",
"density": 4.164661961355274,
"density_atomic": 0.04181276823004315,
"volume": 1052.3101402404945,
"volume_molar": 14.402635881144544,
"formula_full": "Sc36 Te8",
"formula_reduced": "Sc9Te2",
"formula_anonymous": "A2B9",
"energy": -276.35770255999995,
"energy_per_atom": -6.280856876363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.98170256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1840904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.800000Z",
"spacegroup": 36
},
{
"id": "mp-1207234",
"created_at": "2022-09-04T14:39:41.979246Z",
"structure_string": "Yb2 Ga1 Ni2\n1.0\n-4.095308 0.000000 0.000000\n0.000000 -5.256610 0.000000\n2.047654 2.628305 4.269881\nYb Ga Ni\n2 1 2\ndirect\n0.800718 0.300718 0.601436 Yb\n0.199282 0.699282 0.398564 Yb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.261803 0.000000 Ni\n0.500000 0.738197 0.000000 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Yb",
"density": 9.632141012569816,
"density_atomic": 0.05439536635726156,
"volume": 91.91959416470628,
"volume_molar": 11.071054693238716,
"formula_full": "Yb2 Ga1 Ni2",
"formula_reduced": "Yb2GaNi2",
"formula_anonymous": "AB2C2",
"energy": -20.250146300000004,
"energy_per_atom": -4.0500292600000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.250146300000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.634000Z",
"spacegroup": 71
}
]
}