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{
"id": "mp-443",
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{
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{
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"created_at": "2022-09-04T14:46:33.627204Z",
"structure_string": "Ni4 H8 O8\n1.0\n-3.156968 0.000083 -0.002629\n0.000290 -10.948032 0.004996\n-1.572047 0.908335 7.283287\nNi H O\n4 8 8\ndirect\n0.500226 0.749650 0.000070 Ni\n0.000364 0.500412 0.000049 Ni\n0.499815 0.249851 0.000036 Ni\n0.999656 0.000196 0.999901 Ni\n0.635351 0.894251 0.727913 H\n0.135527 0.644016 0.727730 H\n0.635293 0.394290 0.727998 H\n0.135348 0.144134 0.727665 H\n0.864728 0.855692 0.271990 H\n0.364643 0.605892 0.272420 H\n0.864674 0.355648 0.272086 H\n0.364558 0.105847 0.272145 H\n0.568932 0.904924 0.860762 O\n0.069462 0.654966 0.860554 O\n0.569229 0.405129 0.860834 O\n0.068533 0.155085 0.860476 O\n0.931283 0.844924 0.139152 O\n0.431208 0.594985 0.139625 O\n0.930450 0.345079 0.139250 O\n0.430719 0.095028 0.139346 O\n",
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"elements": [
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"volume": 251.78881048426354,
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"formula_full": "Ni4 H8 O8",
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"spacegroup": 166
},
{
"id": "mp-1021728",
"created_at": "2022-09-04T14:46:32.397399Z",
"structure_string": "Mg12 Ga2 Ni2\n1.0\n4.805527 0.000000 0.000000\n0.000000 6.210643 0.000000\n0.000000 0.000000 10.381671\nMg Ga Ni\n12 2 2\ndirect\n0.500000 0.250857 0.084600 Mg\n0.500000 0.749143 0.084600 Mg\n0.000000 0.241373 0.911715 Mg\n0.000000 0.758627 0.911715 Mg\n0.000000 0.500000 0.173714 Mg\n0.000000 0.500000 0.668567 Mg\n0.500000 0.750857 0.584600 Mg\n0.500000 0.249143 0.584600 Mg\n0.000000 0.741373 0.411715 Mg\n0.000000 0.258627 0.411715 Mg\n0.000000 0.000000 0.673714 Mg\n0.000000 0.000000 0.168567 Mg\n0.500000 0.500000 0.832110 Ga\n0.500000 0.000000 0.332110 Ga\n0.500000 0.500000 0.332985 Ni\n0.500000 0.000000 0.832985 Ni\n",
"nsites": 16,
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],
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"formula_full": "Mg12 Ga2 Ni2",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "mp-1111796",
"created_at": "2022-09-04T14:46:32.424311Z",
"structure_string": "Rb2 As1 Au1 I6\n1.0\n0.000000 5.865402 5.865402\n5.865402 0.000000 5.865402\n5.865402 5.865402 0.000000\nRb As Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.752205 0.247795 0.247795 I\n0.247795 0.247795 0.752205 I\n0.247795 0.752205 0.752205 I\n0.247795 0.752205 0.247795 I\n0.752205 0.247795 0.752205 I\n0.752205 0.752205 0.247795 I\n",
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"I"
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"density": 4.954988152456576,
"density_atomic": 0.02477859375872623,
"volume": 403.5741534556746,
"volume_molar": 24.303803592079127,
"formula_full": "Rb2 As1 Au1 I6",
"formula_reduced": "Rb2AsAuI6",
"formula_anonymous": "ABC2D6",
"energy": -27.80778866,
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"updated_at": "2021-11-28T01:37:32.771000Z",
"spacegroup": 225
},
{
"id": "mp-1210074",
"created_at": "2022-09-04T14:46:32.624529Z",
"structure_string": "Na2 Zn4 P4 O16\n1.0\n5.055205 -0.018530 -0.929872\n-2.633544 8.379211 -1.124026\n0.028681 -0.068227 8.947254\nNa Zn P O\n2 4 4 16\ndirect\n0.410326 0.698470 0.187712 Na\n0.589674 0.301530 0.812288 Na\n0.779908 0.386565 0.244170 Zn\n0.220092 0.613435 0.755830 Zn\n0.319011 0.109177 0.387755 Zn\n0.680989 0.890823 0.612245 Zn\n0.163589 0.258610 0.079751 P\n0.836411 0.741390 0.920249 P\n0.093178 0.749630 0.439948 P\n0.906822 0.250370 0.560052 P\n0.146094 0.131946 0.181829 O\n0.853906 0.868054 0.818171 O\n0.718104 0.117327 0.624140 O\n0.281896 0.882673 0.375860 O\n0.220996 0.200041 0.922639 O\n0.779004 0.799959 0.077361 O\n0.723462 0.243109 0.394818 O\n0.276538 0.756891 0.605182 O\n0.189254 0.226646 0.547591 O\n0.810746 0.773354 0.452409 O\n0.058013 0.590313 0.333367 O\n0.941987 0.409687 0.666633 O\n0.416050 0.412191 0.156219 O\n0.583950 0.587809 0.843781 O\n0.893141 0.307303 0.057265 O\n0.106859 0.692697 0.942735 O\n",
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"formula_full": "Na2 Zn4 P4 O16",
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{
"id": "mp-631386",
"created_at": "2022-09-04T14:46:32.436115Z",
"structure_string": "Mg2 Nb1 Fe1\n1.0\n0.000000 3.189650 3.189650\n3.189650 0.000000 3.189650\n3.189650 3.189650 0.000000\nMg Nb Fe\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n",
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"volume": 64.90215053456424,
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"formula_full": "Mg2 Nb1 Fe1",
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"spacegroup": 225
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{
"id": "mp-770107",
"created_at": "2022-09-04T14:46:31.307134Z",
"structure_string": "Fe4 Cu2 O8\n1.0\n-3.019676 3.019925 4.214146\n3.019838 -3.019753 4.214138\n3.019906 3.019983 -4.214022\nFe Cu O\n4 2 8\ndirect\n0.874976 0.624990 0.249980 Fe\n0.375002 0.125025 0.750011 Fe\n0.375012 0.624991 0.249985 Fe\n0.375008 0.624996 0.750023 Fe\n0.000005 0.999999 0.999999 Cu\n0.749987 0.250006 0.500001 Cu\n0.611137 0.383324 0.227804 O\n0.616674 0.844463 0.227793 O\n0.616670 0.388865 0.772194 O\n0.133314 0.405473 0.272169 O\n0.138843 0.866687 0.272154 O\n0.155534 0.383331 0.772209 O\n0.594531 0.866693 0.727839 O\n0.133308 0.861156 0.727839 O\n",
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{
"id": "mp-1377640",
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"structure_string": "Cu4 Sn4 O24\n1.0\n6.400892 0.000000 0.000000\n0.000000 8.110377 0.000000\n0.000000 0.000000 8.238152\nCu Sn O\n4 4 24\ndirect\n0.999533 0.749252 0.747821 Cu\n0.499533 0.750748 0.247821 Cu\n0.499533 0.249252 0.752179 Cu\n0.999533 0.250748 0.252179 Cu\n0.500691 0.249683 0.251384 Sn\n0.000691 0.250317 0.751384 Sn\n0.000691 0.749683 0.248616 Sn\n0.500691 0.750317 0.748616 Sn\n0.857285 0.767559 0.994716 O\n0.357285 0.732441 0.494716 O\n0.357285 0.267559 0.505284 O\n0.857285 0.232441 0.005284 O\n0.141464 0.733799 0.502599 O\n0.641464 0.766201 0.002599 O\n0.641464 0.233799 0.997401 O\n0.141464 0.266201 0.497401 O\n0.858988 0.497382 0.269927 O\n0.358988 0.997382 0.230073 O\n0.358988 0.002618 0.769927 O\n0.858988 0.502618 0.730073 O\n0.140587 0.006583 0.227642 O\n0.640587 0.506583 0.272358 O\n0.640587 0.493417 0.727642 O\n0.140587 0.993417 0.772358 O\n0.235434 0.663233 0.832373 O\n0.735434 0.836767 0.332373 O\n0.735434 0.163233 0.667627 O\n0.235434 0.336767 0.167627 O\n0.761982 0.833497 0.664213 O\n0.261982 0.666503 0.164213 O\n0.261982 0.333497 0.835787 O\n0.761982 0.166503 0.335787 O\n",
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"volume": 427.67251697165045,
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"formula_full": "Cu4 Sn4 O24",
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{
"id": "mp-1041362",
"created_at": "2022-09-04T14:46:30.919283Z",
"structure_string": "Zn2 Ni8 O16\n1.0\n-1.936469 -4.736417 2.522941\n4.895388 -0.148590 3.478512\n-3.401157 4.587203 6.000806\nZn Ni O\n2 8 16\ndirect\n0.999999 0.000000 0.499999 Zn\n0.499999 0.500001 0.000000 Zn\n0.500000 0.500001 0.499999 Ni\n0.000000 0.999999 0.000001 Ni\n0.749988 0.250016 0.749990 Ni\n0.250012 0.749986 0.250011 Ni\n0.000000 0.500001 0.499999 Ni\n0.500000 0.999997 0.000002 Ni\n0.749988 0.749985 0.250011 Ni\n0.250012 0.250016 0.749989 Ni\n0.000002 0.540526 0.270238 O\n0.500002 0.040504 0.770283 O\n0.999998 0.459480 0.729763 O\n0.499998 0.959491 0.229717 O\n0.230535 0.276135 0.522819 O\n0.730529 0.776170 0.022829 O\n0.230535 0.723862 0.477175 O\n0.730529 0.223827 0.977169 O\n0.769465 0.723865 0.477179 O\n0.269470 0.223830 0.977173 O\n0.000001 0.954363 0.246644 O\n0.500001 0.454379 0.746674 O\n0.999999 0.045633 0.753356 O\n0.499998 0.545626 0.253326 O\n0.769465 0.276138 0.522823 O\n0.269471 0.776173 0.022834 O\n",
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{
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"structure_string": "Li1 Tm2 Ge4\n1.0\n0.000000 0.000000 3.986508\n4.048864 0.005733 0.000000\n-2.011977 8.407803 0.000000\nLi Tm Ge\n1 2 4\ndirect\n0.250000 0.199038 0.859209 Li\n0.250000 0.401185 0.289344 Tm\n0.750000 0.612243 0.711908 Tm\n0.250000 0.780237 0.027757 Ge\n0.750000 0.256105 0.020875 Ge\n0.250000 0.042622 0.579709 Ge\n0.750000 0.948571 0.391198 Ge\n",
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{
"id": "mp-782669",
"created_at": "2022-09-04T14:46:34.335348Z",
"structure_string": "Mn8 O14 F2\n1.0\n10.989920 0.000000 0.000000\n0.000000 4.470310 0.000000\n0.000000 0.018233 4.979197\nMn O F\n8 14 2\ndirect\n0.666382 0.013818 0.752342 Mn\n0.333618 0.013818 0.252342 Mn\n0.822030 0.005693 0.235015 Mn\n0.177970 0.005693 0.735015 Mn\n0.067369 0.484517 0.260143 Mn\n0.425979 0.509083 0.753007 Mn\n0.574021 0.509083 0.253007 Mn\n0.932631 0.484517 0.760143 Mn\n0.305335 0.234649 0.919593 O\n0.694665 0.234649 0.419593 O\n0.806923 0.230533 0.913943 O\n0.193077 0.230533 0.413943 O\n0.448001 0.278857 0.429500 O\n0.551999 0.278857 0.929500 O\n0.944387 0.256384 0.425936 O\n0.055613 0.256384 0.925936 O\n0.445157 0.738172 0.080504 O\n0.554843 0.738172 0.580504 O\n0.944146 0.723981 0.079617 O\n0.055854 0.723981 0.579617 O\n0.306073 0.770501 0.573297 O\n0.693927 0.770501 0.073297 O\n0.810748 0.753813 0.577104 F\n0.189252 0.753813 0.077104 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.761905945828241,
"density_atomic": 0.09811146495061694,
"volume": 244.619729326028,
"volume_molar": 6.138060177810169,
"formula_full": "Mn8 O14 F2",
"formula_reduced": "Mn4O7F",
"formula_anonymous": "AB4C7",
"energy": -191.63092651,
"energy_per_atom": -7.984621937916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.74492651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9986426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.150000Z",
"spacegroup": 7
}
]
}