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{
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{
"id": "mp-1028157",
"created_at": "2022-09-04T14:39:22.501581Z",
"structure_string": "Mg14 Mn1 Cu1\n1.0\n6.259193 0.000344 0.000000\n-3.129299 5.420104 0.000000\n0.000000 0.000000 9.919512\nMg Mn Cu\n14 1 1\ndirect\n0.169609 0.334804 0.625000 Mg\n0.168594 0.834297 0.625000 Mg\n0.670649 0.331679 0.125000 Mg\n0.664940 0.332916 0.625000 Mg\n0.670649 0.838969 0.125000 Mg\n0.664940 0.832023 0.625000 Mg\n0.325605 0.161902 0.359822 Mg\n0.325605 0.161902 0.890178 Mg\n0.325605 0.663704 0.359822 Mg\n0.325605 0.663704 0.890178 Mg\n0.839313 0.169657 0.372066 Mg\n0.839313 0.169657 0.877934 Mg\n0.840178 0.670089 0.367901 Mg\n0.840178 0.670089 0.882099 Mg\n0.160251 0.330125 0.125000 Mn\n0.168966 0.834482 0.125000 Cu\n",
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"formula_full": "Mg14 Mn1 Cu1",
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"updated_at": "2021-11-28T01:34:34.309000Z",
"spacegroup": 38
},
{
"id": "mp-1234544",
"created_at": "2022-09-04T14:39:14.478048Z",
"structure_string": "Ba2 Y2 Mg1 Fe4 O10\n1.0\n3.792578 0.000000 0.000000\n0.000000 10.086537 -0.003638\n0.000000 0.027037 7.687856\nBa Y Mg Fe O\n2 2 1 4 10\ndirect\n0.000000 0.958690 0.518872 Ba\n0.000000 0.954398 0.001778 Ba\n0.000000 0.607553 0.011163 Y\n0.000000 0.440063 0.481504 Y\n0.000000 0.305680 0.014192 Mg\n0.499999 0.713946 0.303865 Fe\n0.499999 0.237090 0.741759 Fe\n0.499999 0.188971 0.271057 Fe\n0.499999 0.698516 0.704548 Fe\n0.499999 0.581020 0.498363 O\n0.499999 0.296615 0.475546 O\n0.499999 0.710403 0.991038 O\n0.499999 0.229784 0.025989 O\n0.000000 0.739103 0.734789 O\n0.000000 0.441692 0.190287 O\n0.000000 0.744350 0.254865 O\n0.000000 0.369174 0.771883 O\n0.499999 0.000717 0.268725 O\n0.499999 0.040565 0.739778 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ba-Fe-Mg-O-Y",
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"density_atomic": 0.06460575447630947,
"volume": 294.09144980989555,
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"formula_full": "Ba2 Y2 Mg1 Fe4 O10",
"formula_reduced": "Ba2Y2Mg(Fe2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -147.76049120000002,
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"updated_at": "2021-11-28T01:34:34.304000Z",
"spacegroup": 6
},
{
"id": "mp-654",
"created_at": "2022-09-04T14:39:10.821769Z",
"structure_string": "Ce2 Fe17\n1.0\n6.374318 0.052287 0.853609\n0.753789 6.329807 0.853609\n0.058399 0.052287 6.430953\nCe Fe\n2 17\ndirect\n0.658246 0.658246 0.658246 Ce\n0.341754 0.341754 0.341754 Ce\n0.342136 0.342136 0.843685 Fe\n0.342136 0.843685 0.342136 Fe\n0.095218 0.095218 0.095218 Fe\n0.904782 0.904782 0.904782 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.295882 0.704118 0.000000 Fe\n0.000000 0.295882 0.704118 Fe\n0.704118 0.000000 0.295882 Fe\n0.704118 0.295882 0.000000 Fe\n0.000000 0.704118 0.295882 Fe\n0.295882 0.000000 0.704118 Fe\n0.657864 0.156315 0.657864 Fe\n0.657864 0.657864 0.156315 Fe\n0.156315 0.657864 0.657864 Fe\n0.843685 0.342136 0.342136 Fe\n",
"nsites": 19,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ce-Fe",
"density": 7.893732217405182,
"density_atomic": 0.07345546260086731,
"volume": 258.6601367312832,
"volume_molar": 8.19835659156123,
"formula_full": "Ce2 Fe17",
"formula_reduced": "Ce2Fe17",
"formula_anonymous": "A2B17",
"energy": -155.56440229,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:34.303000Z",
"spacegroup": 166
},
{
"id": "mp-1104492",
"created_at": "2022-09-04T14:39:42.507393Z",
"structure_string": "Fe2 S2 O8 F2\n1.0\n0.733264 -4.813707 1.705719\n4.855294 -0.079143 -1.858580\n4.864144 -0.036679 5.575809\nFe S O F\n2 2 8 2\ndirect\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.618625 0.910381 0.744019 S\n0.381375 0.089619 0.255981 S\n0.741693 0.756656 0.605755 O\n0.258307 0.243344 0.394245 O\n0.675030 0.211601 0.623135 O\n0.324970 0.788399 0.376865 O\n0.313628 0.836069 0.832662 O\n0.686372 0.163931 0.167338 O\n0.731287 0.835934 0.913673 O\n0.268713 0.164066 0.086327 O\n0.932099 0.657707 0.239543 F\n0.067901 0.342293 0.760457 F\n",
"nsites": 14,
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"elements": [
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"F"
],
"chemical_system": "F-Fe-O-S",
"density": 3.2655007962207607,
"density_atomic": 0.08054552537491314,
"volume": 173.81474557195534,
"volume_molar": 7.4766918856992985,
"formula_full": "Fe2 S2 O8 F2",
"formula_reduced": "FeSO4F",
"formula_anonymous": "ABCD4",
"energy": -96.28560503,
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"updated_at": "2021-11-28T01:34:34.303000Z",
"spacegroup": 2
},
{
"id": "mp-1228295",
"created_at": "2022-09-04T14:39:30.371894Z",
"structure_string": "Al2 Si6 O16\n1.0\n7.316038 0.000000 0.000000\n-3.469772 6.894671 0.000000\n-1.888374 -3.396006 6.742487\nAl Si O\n2 6 16\ndirect\n0.232804 0.552441 0.780635 Al\n0.767196 0.447559 0.219365 Al\n0.618866 0.836264 0.657467 Si\n0.954900 0.168323 0.342885 Si\n0.381134 0.163736 0.342533 Si\n0.045100 0.831677 0.657115 Si\n0.458907 0.782545 0.231896 Si\n0.541093 0.217455 0.768104 Si\n0.089044 0.681889 0.748560 O\n0.350923 0.928561 0.258258 O\n0.910956 0.318111 0.251440 O\n0.649077 0.071439 0.741742 O\n0.482521 0.715355 0.413916 O\n0.051419 0.289006 0.582811 O\n0.517479 0.284645 0.586084 O\n0.948581 0.710994 0.417189 O\n0.869765 0.877977 0.721411 O\n0.130235 0.122023 0.278589 O\n0.302556 0.572876 0.018960 O\n0.697444 0.427124 0.981040 O\n0.479300 0.693259 0.750181 O\n0.714445 0.934847 0.251076 O\n0.520700 0.306741 0.249819 O\n0.285555 0.065153 0.748924 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Al-O-Si",
"density": 2.3360976631928922,
"density_atomic": 0.07056699500810776,
"volume": 340.1023381715848,
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"formula_full": "Al2 Si6 O16",
"formula_reduced": "AlSi3O8",
"formula_anonymous": "AB3C8",
"energy": -192.45746378,
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"updated_at": "2021-11-28T01:34:34.300000Z",
"spacegroup": 2
},
{
"id": "mp-1021311",
"created_at": "2022-09-04T14:39:28.243265Z",
"structure_string": "K1 Mg6 Nb1\n1.0\n4.618020 -4.655007 0.000000\n4.618020 4.655007 0.000000\n0.000000 0.000000 4.580538\nK Mg Nb\n1 6 1\ndirect\n0.869924 0.130076 0.500000 K\n0.370567 0.118812 0.500000 Mg\n0.881188 0.629433 0.500000 Mg\n0.157496 0.404531 0.000000 Mg\n0.595469 0.842504 0.000000 Mg\n0.595422 0.404578 0.000000 Mg\n0.153867 0.846133 0.000000 Mg\n0.376071 0.623929 0.500000 Nb\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "K-Mg-Nb",
"density": 2.3426797203394263,
"density_atomic": 0.04062256601330508,
"volume": 196.9348759844409,
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"formula_full": "K1 Mg6 Nb1",
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"formula_anonymous": "ABC6",
"energy": -18.48033139,
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"updated_at": "2021-11-28T01:34:34.299000Z",
"spacegroup": 38
},
{
"id": "mp-1204183",
"created_at": "2022-09-04T14:39:10.672049Z",
"structure_string": "Mo8 H148 C48 N12 Cl32\n1.0\n25.229166 0.000000 0.000000\n0.000000 9.904854 0.000000\n0.000000 0.000000 12.052506\nMo H C N Cl\n8 148 48 12 32\ndirect\n0.601684 0.250000 0.273966 Mo\n0.101684 0.250000 0.226034 Mo\n0.398316 0.750000 0.726034 Mo\n0.898316 0.750000 0.773966 Mo\n0.689473 0.250000 0.194245 Mo\n0.189473 0.250000 0.305755 Mo\n0.310527 0.750000 0.805755 Mo\n0.810527 0.750000 0.694245 Mo\n0.623952 0.250000 0.130788 H\n0.123952 0.250000 0.369212 H\n0.376048 0.750000 0.869212 H\n0.876048 0.750000 0.630788 H\n0.999353 0.250000 0.479573 H\n0.499353 0.250000 0.020427 H\n0.000647 0.750000 0.520427 H\n0.500647 0.750000 0.979573 H\n0.976726 0.341267 0.600534 H\n0.476726 0.158733 0.899466 H\n0.023274 0.841267 0.399466 H\n0.523274 0.658733 0.100534 H\n0.023274 0.658733 0.399466 H\n0.523274 0.841267 0.100534 H\n0.976726 0.158733 0.600534 H\n0.476726 0.341267 0.899466 H\n0.837481 0.250000 0.561879 H\n0.337481 0.250000 0.938121 H\n0.162519 0.750000 0.438121 H\n0.662519 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"formula_reduced": "Li4SeO5",
"formula_anonymous": "AB4C5",
"energy": -110.76148699,
"energy_per_atom": -5.5380743494999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.89148699,
"band_gap": 2.4442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.280000Z",
"spacegroup": 15
}
]
}