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{
"id": "mp-3481",
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{
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{
"id": "mp-1099265",
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"structure_string": "Y1 Mg6 Cu1\n1.0\n3.187934 -5.630925 0.000000\n3.187934 5.630925 0.000000\n0.000000 0.000000 4.965800\nY Mg Cu\n1 6 1\ndirect\n0.179582 0.820418 0.000000 Y\n0.181232 0.337819 0.000000 Mg\n0.662181 0.818768 0.000000 Mg\n0.663022 0.336978 0.000000 Mg\n0.334548 0.182708 0.500000 Mg\n0.817292 0.665452 0.500000 Mg\n0.830555 0.169445 0.500000 Mg\n0.331587 0.668413 0.500000 Cu\n",
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"formula_full": "Y1 Mg6 Cu1",
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"spacegroup": 38
},
{
"id": "mp-1094496",
"created_at": "2022-09-04T14:43:11.693381Z",
"structure_string": "Y3 Mg1\n1.0\n-2.478188 2.478188 4.896287\n2.478188 -2.478188 4.896287\n2.478188 2.478188 -4.896287\nY Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Y\n0.250000 0.750000 0.500000 Y\n0.750000 0.250000 0.500000 Y\n0.000000 0.000000 0.000000 Mg\n",
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"spacegroup": 139
},
{
"id": "mp-850932",
"created_at": "2022-09-04T14:43:11.723169Z",
"structure_string": "Mn6 O4 F8\n1.0\n5.734639 0.000000 0.000000\n1.600019 5.576041 0.000000\n2.023643 1.467880 6.845330\nMn O F\n6 4 8\ndirect\n0.297774 0.331130 0.162399 Mn\n0.686816 0.641100 0.328812 Mn\n0.346832 0.352008 0.683784 Mn\n0.674194 0.666817 0.833976 Mn\n0.004530 0.019769 0.493849 Mn\n0.989496 0.000791 0.999248 Mn\n0.776838 0.758956 0.034983 O\n0.210128 0.236428 0.966604 O\n0.584388 0.563349 0.630519 O\n0.971596 0.352016 0.329215 O\n0.382358 0.942692 0.335568 F\n0.031376 0.663654 0.659259 F\n0.107499 0.121900 0.698768 F\n0.415329 0.416251 0.372564 F\n0.908673 0.897914 0.296512 F\n0.638693 0.029569 0.668711 F\n0.310368 0.703077 0.994293 F\n0.663113 0.302580 0.010937 F\n",
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"formula_full": "Mn6 O4 F8",
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"spacegroup": 1
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{
"id": "mp-1227311",
"created_at": "2022-09-04T14:43:11.746661Z",
"structure_string": "Ba1 Sr1 O2\n1.0\n6.353477 -1.910581 0.000000\n6.353477 1.910581 0.000000\n5.778938 0.000000 3.258968\nBa Sr O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n0.244499 0.244499 0.244499 O\n0.755501 0.755501 0.755501 O\n",
"nsites": 4,
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],
"chemical_system": "Ba-O-Sr",
"density": 5.392667111884088,
"density_atomic": 0.05055603233181698,
"volume": 79.12013295953679,
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"formula_full": "Ba1 Sr1 O2",
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"formula_anonymous": "ABC2",
"energy": -25.20115144,
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"spacegroup": 166
},
{
"id": "mp-1094920",
"created_at": "2022-09-04T14:43:13.960550Z",
"structure_string": "Mg1 Zn3\n1.0\n1.488605 -2.578339 0.000000\n1.488605 2.578339 0.000000\n0.000000 0.000000 8.778603\nMg Zn\n1 3\ndirect\n0.666667 0.333333 0.500000 Mg\n0.666667 0.333333 0.000000 Zn\n0.000000 0.000000 0.759833 Zn\n0.000000 0.000000 0.240167 Zn\n",
"nsites": 4,
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"elements": [
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"density": 5.434327624389002,
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"volume": 67.3868096932423,
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"formula_full": "Mg1 Zn3",
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{
"id": "mp-1193572",
"created_at": "2022-09-04T14:43:11.637439Z",
"structure_string": "Mg2 Mo4 N4 O20\n1.0\n-0.257002 0.000000 5.906762\n5.845605 0.000000 -2.684943\n0.000000 15.561932 0.000000\nMg Mo N O\n2 4 4 20\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.876086 0.254481 0.114757 Mo\n0.623914 0.745519 0.614757 Mo\n0.123914 0.745519 0.885243 Mo\n0.376086 0.254481 0.385243 Mo\n0.725433 0.918999 0.366831 N\n0.774567 0.081001 0.866831 N\n0.274567 0.081001 0.633169 N\n0.225433 0.918999 0.133169 N\n0.742575 0.938294 0.175141 O\n0.757425 0.061706 0.675141 O\n0.257425 0.061706 0.824859 O\n0.242575 0.938294 0.324859 O\n0.642877 0.298174 0.055421 O\n0.857123 0.701826 0.555421 O\n0.357123 0.701826 0.944579 O\n0.142877 0.298174 0.444579 O\n0.146647 0.308584 0.049960 O\n0.353353 0.691416 0.549960 O\n0.853353 0.691416 0.950040 O\n0.646647 0.308584 0.450040 O\n0.971941 0.442408 0.200164 O\n0.528059 0.557592 0.700164 O\n0.028059 0.557592 0.799836 O\n0.471941 0.442408 0.299836 O\n0.115588 0.753272 0.374284 O\n0.384412 0.246728 0.874284 O\n0.884412 0.246728 0.625716 O\n0.615588 0.753272 0.125716 O\n",
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"formula_full": "Mg2 Mo4 N4 O20",
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{
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"structure_string": "Mn8 Si4 S16\n1.0\n5.942952 0.000000 0.000000\n0.000000 7.455964 0.000000\n0.000000 0.000000 12.740220\nMn Si S\n8 4 16\ndirect\n0.007860 0.750000 0.731455 Mn\n0.507860 0.250000 0.768545 Mn\n0.992140 0.250000 0.268545 Mn\n0.492140 0.750000 0.231455 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.408135 0.250000 0.089966 Si\n0.591865 0.750000 0.910034 Si\n0.091865 0.250000 0.589966 Si\n0.908135 0.750000 0.410034 Si\n0.746234 0.523954 0.833115 S\n0.246234 0.476046 0.666885 S\n0.253766 0.023954 0.166885 S\n0.753766 0.976046 0.333115 S\n0.246234 0.023954 0.666885 S\n0.253766 0.476046 0.166885 S\n0.746234 0.976046 0.833115 S\n0.753766 0.523954 0.333115 S\n0.265487 0.750000 0.407408 S\n0.765487 0.250000 0.092592 S\n0.734513 0.250000 0.592592 S\n0.234513 0.750000 0.907408 S\n0.762799 0.750000 0.565289 S\n0.262799 0.250000 0.934711 S\n0.237201 0.250000 0.434711 S\n0.737201 0.750000 0.065289 S\n",
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{
"id": "mp-1246241",
"created_at": "2022-09-04T14:43:11.760719Z",
"structure_string": "Fe8 Ru2 N8\n1.0\n4.830139 -0.145307 -0.321984\n1.643374 4.549667 -0.037997\n0.781678 2.049278 7.643603\nFe Ru N\n8 2 8\ndirect\n0.724294 0.587242 0.225974 Fe\n0.275706 0.412758 0.774026 Fe\n0.776848 0.274901 0.960030 Fe\n0.223152 0.725099 0.039970 Fe\n0.788938 0.427573 0.592147 Fe\n0.211062 0.572427 0.407853 Fe\n0.289552 0.934442 0.579679 Fe\n0.710448 0.065558 0.420321 Fe\n0.761710 0.866780 0.792573 Ru\n0.238290 0.133220 0.207427 Ru\n0.998440 0.717768 0.594272 N\n0.001560 0.282232 0.405728 N\n0.817767 0.853015 0.037899 N\n0.182233 0.146985 0.962101 N\n0.459880 0.638070 0.849786 N\n0.540120 0.361930 0.150214 N\n0.517843 0.782179 0.393145 N\n0.482157 0.217821 0.606855 N\n",
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"formula_full": "Fe8 Ru2 N8",
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{
"id": "mp-1233942",
"created_at": "2022-09-04T14:43:11.805722Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.274827 0.000000 0.000000\n0.000000 8.969491 -1.410006\n0.000000 -0.006816 9.096985\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250000 0.839488 0.600185 Ba\n0.750000 0.633082 0.865895 Ba\n0.250000 0.398906 0.160364 Ba\n0.750000 0.074714 0.926660 Ba\n0.250000 0.891739 0.108391 Ba\n0.750000 0.134855 0.368500 Ba\n0.750000 0.294583 0.706258 Mg\n0.250000 0.276109 0.723357 Sc\n0.750000 0.717923 0.281550 Sc\n0.250000 0.473090 0.525435 C\n0.750000 0.525148 0.475911 C\n0.250000 0.567019 0.432246 O\n0.750000 0.668826 0.521129 O\n0.250000 0.517773 0.669749 O\n0.250000 0.328459 0.480143 O\n0.750000 0.430123 0.571567 O\n0.750000 0.478765 0.332727 O\n0.490994 0.152404 0.153335 F\n0.250000 0.128929 0.875592 F\n0.750000 0.882433 0.116354 F\n0.489895 0.848215 0.847613 F\n0.542053 0.138545 0.642855 F\n0.507339 0.633718 0.116008 F\n0.958401 0.358779 0.861277 F\n0.541599 0.358779 0.861277 F\n0.957947 0.138545 0.642855 F\n0.992939 0.883787 0.365049 F\n0.010105 0.848215 0.847613 F\n0.009006 0.152404 0.153335 F\n0.992661 0.633718 0.116008 F\n0.507061 0.883787 0.365049 F\n",
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{
"id": "mp-1355631",
"created_at": "2022-09-04T14:43:09.549492Z",
"structure_string": "Ca2 Cu6 P6 O26\n1.0\n6.225872 0.000000 0.000000\n0.000000 7.577332 0.000000\n0.000000 1.791731 10.063260\nCa Cu P O\n2 6 6 26\ndirect\n0.750000 0.337351 0.194842 Ca\n0.250000 0.662649 0.805158 Ca\n0.250000 0.648995 0.201640 Cu\n0.750000 0.351005 0.798360 Cu\n0.250000 0.234866 0.435434 Cu\n0.500000 0.000000 0.000000 Cu\n0.750000 0.765134 0.564566 Cu\n0.000000 0.000000 0.000000 Cu\n0.250000 0.790474 0.483695 P\n0.750000 0.209526 0.516305 P\n0.250000 0.257010 0.759799 P\n0.750000 0.742990 0.240201 P\n0.750000 0.687641 0.887148 P\n0.250000 0.312359 0.112852 P\n0.750000 0.635398 0.744182 O\n0.560845 0.247369 0.413373 O\n0.250000 0.196901 0.625759 O\n0.543593 0.794392 0.902265 O\n0.750000 0.353228 0.605829 O\n0.750000 0.119483 0.908161 O\n0.250000 0.646772 0.394171 O\n0.043593 0.205608 0.097735 O\n0.250000 0.975308 0.397917 O\n0.750000 0.024692 0.602083 O\n0.061515 0.378732 0.788847 O\n0.250000 0.880517 0.091839 O\n0.561515 0.621268 0.211153 O\n0.750000 0.497754 0.970006 O\n0.750000 0.803099 0.374241 O\n0.456407 0.205608 0.097735 O\n0.939155 0.247369 0.413373 O\n0.439155 0.752631 0.586627 O\n0.438485 0.378732 0.788847 O\n0.250000 0.364602 0.255818 O\n0.750000 0.919445 0.133486 O\n0.250000 0.080555 0.866514 O\n0.938485 0.621268 0.211153 O\n0.956407 0.794392 0.902265 O\n0.060845 0.752631 0.586627 O\n0.250000 0.502246 0.029994 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"P",
"O"
],
"chemical_system": "Ca-Cu-O-P",
"density": 3.719058041003871,
"density_atomic": 0.08425676759875948,
"volume": 474.7393134102254,
"volume_molar": 7.147367424155332,
"formula_full": "Ca2 Cu6 P6 O26",
"formula_reduced": "CaCu3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -272.48122435,
"energy_per_atom": -6.81203060875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.61922435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2851214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.843000Z",
"spacegroup": 11
}
]
}