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{
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{
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{
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"structure_string": "P8 N12 O2\n1.0\n6.162665 0.000000 0.000000\n0.000000 6.877973 0.000000\n0.000000 0.000000 6.907404\nP N O\n8 12 2\ndirect\n0.000000 0.186178 0.500000 P\n0.500000 0.313822 0.000000 P\n0.000000 0.813822 0.500000 P\n0.500000 0.686178 0.000000 P\n0.294171 0.500000 0.360274 P\n0.794171 0.000000 0.139726 P\n0.705829 0.500000 0.639726 P\n0.205829 0.000000 0.860274 P\n0.175816 0.298672 0.380170 N\n0.675816 0.201328 0.119830 N\n0.824184 0.298672 0.619830 N\n0.324184 0.201328 0.880170 N\n0.824184 0.701328 0.619830 N\n0.324184 0.798672 0.880170 N\n0.175816 0.701328 0.380170 N\n0.675816 0.798672 0.119830 N\n0.398219 0.500000 0.137223 N\n0.898219 0.000000 0.362777 N\n0.101781 0.000000 0.637223 N\n0.601781 0.500000 0.862777 N\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:46:15.730939Z",
"structure_string": "Pr4 Mo4 Br4 O16\n1.0\n7.086486 0.000000 0.000000\n-0.322298 7.557692 0.000000\n-3.262421 -3.304922 10.400669\nPr Mo Br O\n4 4 4 16\ndirect\n0.646642 0.127562 0.730404 Pr\n0.353358 0.872438 0.269596 Pr\n0.394662 0.645626 0.768585 Pr\n0.605338 0.354374 0.231415 Pr\n0.731723 0.817537 0.133906 Mo\n0.268277 0.182463 0.866094 Mo\n0.776217 0.593780 0.630906 Mo\n0.223783 0.406220 0.369094 Mo\n0.257228 0.966135 0.519373 Br\n0.742772 0.033865 0.480627 Br\n0.192747 0.711346 0.980243 Br\n0.807253 0.288654 0.019757 Br\n0.673911 0.731401 0.964175 O\n0.326089 0.268599 0.035825 O\n0.993636 0.867189 0.206469 O\n0.006364 0.132811 0.793531 O\n0.621900 0.660518 0.199909 O\n0.378100 0.339482 0.800091 O\n0.394312 0.981319 0.822354 O\n0.605688 0.018681 0.177646 O\n0.038645 0.638529 0.676843 O\n0.961355 0.361471 0.323157 O\n0.696789 0.431443 0.702654 O\n0.303211 0.568557 0.297346 O\n0.682062 0.512614 0.459662 O\n0.317938 0.487386 0.540338 O\n0.663078 0.795971 0.696878 O\n0.336922 0.204029 0.303122 O\n",
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{
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"structure_string": "Na2\n1.0\n1.879709 -3.255751 0.000000\n1.879709 3.255751 0.000000\n0.000000 0.000000 6.064977\nNa\n2\ndirect\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.750000 Na\n",
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{
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"structure_string": "Al2 Pd1\n1.0\n0.000000 2.972242 2.972242\n2.972242 0.000000 2.972242\n2.972242 2.972242 0.000000\nAl Pd\n2 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Pd\n",
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{
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{
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{
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"structure_string": "Li6 Ge3 F18\n1.0\n4.281279 -7.415393 0.000000\n4.281279 7.415393 0.000000\n0.000000 0.000000 4.694652\nLi Ge F\n6 3 18\ndirect\n0.701923 0.000000 0.500000 Li\n0.633422 0.633422 0.000000 Li\n0.000000 0.366578 0.000000 Li\n0.366578 0.000000 0.000000 Li\n0.000000 0.701923 0.500000 Li\n0.298077 0.298077 0.500000 Li\n0.666667 0.333333 0.512321 Ge\n0.333333 0.666667 0.487679 Ge\n0.000000 0.000000 0.000000 Ge\n0.096032 0.204177 0.218924 F\n0.108145 0.903968 0.218924 F\n0.795823 0.891855 0.218924 F\n0.462279 0.224158 0.292343 F\n0.775842 0.238121 0.292343 F\n0.761879 0.537721 0.292343 F\n0.238121 0.775842 0.707657 F\n0.537721 0.761879 0.707657 F\n0.224158 0.462279 0.707657 F\n0.420465 0.550324 0.267102 F\n0.449676 0.870141 0.267102 F\n0.129859 0.579535 0.267102 F\n0.870141 0.449676 0.732898 F\n0.579535 0.129859 0.732898 F\n0.550324 0.420465 0.732898 F\n0.204177 0.096032 0.781076 F\n0.903968 0.108145 0.781076 F\n0.891855 0.795823 0.781076 F\n",
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{
"id": "mp-648069",
"created_at": "2022-09-04T14:46:19.608682Z",
"structure_string": "Ca8 Ga4 Fe4 O20\n1.0\n5.481669 0.000000 0.000000\n0.000000 5.686942 0.000000\n0.000000 0.000000 14.736293\nCa Ga Fe O\n8 4 4 20\ndirect\n0.979250 0.028487 0.108417 Ca\n0.520750 0.528487 0.608417 Ca\n0.520750 0.528487 0.891583 Ca\n0.479250 0.471513 0.108417 Ca\n0.479250 0.471513 0.391583 Ca\n0.020750 0.971513 0.608417 Ca\n0.020750 0.971513 0.891583 Ca\n0.979250 0.028487 0.391583 Ca\n0.451776 0.929212 0.250000 Ga\n0.048224 0.429212 0.750000 Ga\n0.951776 0.570788 0.250000 Ga\n0.548224 0.070788 0.750000 Ga\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.394591 0.372917 0.750000 O\n0.262736 0.263967 0.515198 O\n0.237264 0.763967 0.015198 O\n0.532710 0.074604 0.142786 O\n0.737264 0.736033 0.015198 O\n0.762736 0.236033 0.984802 O\n0.762736 0.236033 0.515198 O\n0.967290 0.574604 0.857214 O\n0.894591 0.127083 0.750000 O\n0.105409 0.872917 0.250000 O\n0.737264 0.736033 0.484802 O\n0.467290 0.925396 0.857214 O\n0.532710 0.074604 0.357214 O\n0.605409 0.627083 0.250000 O\n0.237264 0.763967 0.484802 O\n0.967290 0.574604 0.642786 O\n0.032710 0.425396 0.142786 O\n0.262736 0.263967 0.984802 O\n0.467290 0.925396 0.642786 O\n0.032710 0.425396 0.357214 O\n",
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{
"id": "mp-1191510",
"created_at": "2022-09-04T14:46:19.608885Z",
"structure_string": "Mg6 Sb12 O6\n1.0\n0.024308 -0.042102 -7.059486\n-4.672010 -8.117867 -0.034312\n-4.694274 8.130722 0.068625\nMg Sb O\n6 12 6\ndirect\n0.961170 0.326880 0.326236 Mg\n0.961170 0.673120 0.999357 Mg\n0.961803 0.000000 0.672463 Mg\n0.038830 0.673120 0.673764 Mg\n0.038830 0.326880 0.000643 Mg\n0.038197 0.000000 0.327537 Mg\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.666556 0.333278 Sb\n0.000000 0.333444 0.666722 Sb\n0.500000 0.666396 0.333198 Sb\n0.500000 0.333604 0.666802 Sb\n0.543831 0.339872 0.340631 Sb\n0.543831 0.660128 0.000758 Sb\n0.545091 0.000000 0.659917 Sb\n0.456169 0.660128 0.659369 Sb\n0.456169 0.339872 0.999242 Sb\n0.454909 0.000000 0.340083 Sb\n0.157535 0.181317 0.181174 O\n0.157535 0.818683 0.999857 O\n0.156998 0.000000 0.821109 O\n0.842465 0.818683 0.818826 O\n0.842465 0.181317 0.000143 O\n0.843002 0.000000 0.178891 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 5.264373486909526,
"density_atomic": 0.044679454144657044,
"volume": 537.1596511071078,
"volume_molar": 13.478545956497888,
"formula_full": "Mg6 Sb12 O6",
"formula_reduced": "MgSb2O",
"formula_anonymous": "ABC2",
"energy": -105.72776493,
"energy_per_atom": -4.40532353875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.60576493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.228000Z",
"spacegroup": 162
},
{
"id": "mp-1192039",
"created_at": "2022-09-04T14:46:40.806015Z",
"structure_string": "Nd6 Ta2 O14\n1.0\n3.787966 -5.503933 0.000000\n3.787966 5.503933 0.000000\n0.000000 0.000000 7.730147\nNd Ta O\n6 2 14\ndirect\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.520534 0.065330 0.250000 Nd\n0.934670 0.479466 0.750000 Nd\n0.479466 0.934670 0.750000 Nd\n0.065330 0.520534 0.250000 Nd\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.433381 0.433381 0.250000 O\n0.566619 0.566619 0.750000 O\n0.438719 0.186155 0.533426 O\n0.813845 0.561281 0.466574 O\n0.438719 0.186155 0.966574 O\n0.813845 0.561281 0.033426 O\n0.561281 0.813845 0.466574 O\n0.186155 0.438719 0.533426 O\n0.561281 0.813845 0.033426 O\n0.186155 0.438719 0.966574 O\n0.153300 0.890634 0.250000 O\n0.109366 0.846700 0.750000 O\n0.846700 0.109366 0.750000 O\n0.890634 0.153300 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nd",
"Ta",
"O"
],
"chemical_system": "Nd-O-Ta",
"density": 7.476892071873671,
"density_atomic": 0.06825362494362831,
"volume": 322.3272026675525,
"volume_molar": 8.823180842004767,
"formula_full": "Nd6 Ta2 O14",
"formula_reduced": "Nd3TaO7",
"formula_anonymous": "AB3C7",
"energy": -203.907231,
"energy_per_atom": -9.2685105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.289231,
"band_gap": 3.4123,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.350000Z",
"spacegroup": 63
}
]
}