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{
"id": "mp-17861",
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"structure_string": "Tm24 Sb8\n1.0\n12.213961 0.000000 0.000000\n0.000000 12.213961 0.000000\n0.000000 0.000000 6.112433\nTm Sb\n24 8\ndirect\n0.286211 0.173676 0.016709 Tm\n0.673676 0.213789 0.516709 Tm\n0.326324 0.786211 0.516709 Tm\n0.713789 0.826324 0.016709 Tm\n0.213789 0.326324 0.483291 Tm\n0.826324 0.286211 0.983291 Tm\n0.173676 0.713789 0.983291 Tm\n0.786211 0.673676 0.483291 Tm\n0.031162 0.145277 0.713605 Tm\n0.645277 0.468838 0.213605 Tm\n0.354723 0.531162 0.213605 Tm\n0.968838 0.854723 0.713605 Tm\n0.468838 0.354723 0.786395 Tm\n0.854723 0.031162 0.286395 Tm\n0.145277 0.968838 0.286395 Tm\n0.531162 0.645277 0.786395 Tm\n0.608363 0.916684 0.536660 Tm\n0.416684 0.891637 0.036660 Tm\n0.583316 0.108363 0.036660 Tm\n0.391637 0.083316 0.536660 Tm\n0.891637 0.583316 0.963340 Tm\n0.083316 0.608363 0.463340 Tm\n0.916684 0.391637 0.463340 Tm\n0.108363 0.416684 0.963340 Tm\n0.800592 0.042687 0.790421 Sb\n0.542687 0.699408 0.290421 Sb\n0.457313 0.300592 0.290421 Sb\n0.199408 0.957313 0.790421 Sb\n0.699408 0.457313 0.709579 Sb\n0.957313 0.800592 0.209579 Sb\n0.042687 0.199408 0.209579 Sb\n0.300592 0.542687 0.709579 Sb\n",
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{
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"created_at": "2022-09-04T14:43:22.389149Z",
"structure_string": "Ba2 Sr1 Ti3 O9\n1.0\n2.822207 -8.454763 0.000000\n2.822207 8.454763 0.000000\n0.000000 0.000000 4.098036\nBa Sr Ti O\n2 1 3 9\ndirect\n0.666987 0.333013 0.005018 Ba\n0.333013 0.666987 0.005018 Ba\n0.000000 0.000000 0.995175 Sr\n0.164669 0.835331 0.486259 Ti\n0.835331 0.164669 0.486259 Ti\n0.500000 0.500000 0.485740 Ti\n0.162600 0.837400 0.035523 O\n0.837400 0.162600 0.035523 O\n0.500000 0.500000 0.035605 O\n0.834713 0.671230 0.527039 O\n0.500000 0.000000 0.521863 O\n0.165287 0.328770 0.527039 O\n0.328770 0.165287 0.527039 O\n0.000000 0.500000 0.521863 O\n0.671230 0.834713 0.527039 O\n",
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"elements": [
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],
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"density": 5.517968938499277,
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"volume": 195.5672224732036,
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"formula_full": "Ba2 Sr1 Ti3 O9",
"formula_reduced": "Ba2SrTi3O9",
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"energy": -126.32026755,
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"spacegroup": 35
},
{
"id": "mp-22331",
"created_at": "2022-09-04T14:43:22.416490Z",
"structure_string": "Nd2 Ti2 Ge2\n1.0\n4.136588 0.000000 0.000000\n0.000000 4.136588 0.000000\n0.000000 0.000000 7.923933\nNd Ti Ge\n2 2 2\ndirect\n0.000000 0.500000 0.346702 Nd\n0.500000 0.000000 0.653298 Nd\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.226572 Ge\n0.000000 0.500000 0.773428 Ge\n",
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"density": 6.484673153335968,
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"formula_full": "Nd2 Ti2 Ge2",
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"updated_at": "2021-11-28T01:36:16.589000Z",
"spacegroup": 129
},
{
"id": "mp-1174355",
"created_at": "2022-09-04T14:43:22.431914Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n2.875509 0.000000 0.000000\n0.000000 5.066397 -0.710695\n0.000000 -0.549518 9.804556\nLi Mn Co O\n5 2 1 8\ndirect\n0.500000 0.270617 0.270716 Li\n0.500000 0.729383 0.729284 Li\n0.000000 0.755601 0.263287 Li\n0.000000 0.244399 0.736713 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Co\n0.500000 0.902743 0.113208 O\n0.500000 0.345420 0.619493 O\n0.000000 0.361215 0.107469 O\n0.000000 0.886344 0.610524 O\n0.500000 0.654580 0.380507 O\n0.500000 0.097257 0.886792 O\n0.000000 0.113656 0.389476 O\n0.000000 0.638785 0.892531 O\n",
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"formula_full": "Li5 Mn2 Co1 O8",
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{
"id": "mp-1185645",
"created_at": "2022-09-04T14:43:22.433532Z",
"structure_string": "Mg16 Al12 Au1\n1.0\n7.581775 -4.377340 3.095247\n-0.076162 8.534817 2.970874\n-7.429451 -4.201451 2.970874\nMg Al Au\n16 12 1\ndirect\n0.316687 0.598225 0.999999 Mg\n0.002636 0.349048 0.999999 Mg\n0.583006 0.280876 0.000000 Mg\n0.995892 0.999999 0.000000 Mg\n0.681254 0.677663 0.275747 Mg\n0.583007 0.999999 0.280876 Mg\n0.003592 0.598084 0.322337 Mg\n0.002635 0.000000 0.349048 Mg\n0.718463 0.401775 0.401775 Mg\n0.405509 0.724254 0.401917 Mg\n0.003592 0.322337 0.598084 Mg\n0.316688 0.999999 0.598225 Mg\n0.653587 0.650951 0.650951 Mg\n0.681254 0.275747 0.677663 Mg\n0.302131 0.719124 0.719124 Mg\n0.405508 0.401917 0.724254 Mg\n0.814830 0.620026 0.999999 Al\n0.647327 0.811183 0.000000 Al\n0.367300 0.368539 0.184776 Al\n0.182523 0.815222 0.183761 Al\n0.836143 0.188818 0.188818 Al\n0.367300 0.184777 0.368539 Al\n0.194802 0.379974 0.379974 Al\n0.814830 0.999999 0.620026 Al\n0.998763 0.816239 0.631462 Al\n0.647327 0.000000 0.811183 Al\n0.998762 0.631462 0.816240 Al\n0.182523 0.183760 0.815222 Al\n0.292133 0.000000 0.000001 Au\n",
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"elements": [
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"Al",
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"volume": 579.7610633858675,
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"formula_full": "Mg16 Al12 Au1",
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"energy": -75.27315665,
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{
"id": "mp-862943",
"created_at": "2022-09-04T14:43:22.436144Z",
"structure_string": "Na1 Pm1 Hg2\n1.0\n0.000000 3.726864 3.726864\n3.726864 0.000000 3.726864\n3.726864 3.726864 0.000000\nNa Pm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"density": 9.129148934171956,
"density_atomic": 0.038636640866666086,
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"formula_full": "Na1 Pm1 Hg2",
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{
"id": "mp-767961",
"created_at": "2022-09-04T14:43:22.437891Z",
"structure_string": "Ti3 Mn2 P6 W1 O24\n1.0\n8.740101 -0.011918 -0.008412\n4.348810 -7.568774 0.000000\n4.348810 -2.535033 -7.131615\nTi Mn P W O\n3 2 6 1 24\ndirect\n0.061794 0.646068 0.646068 Ti\n0.435701 0.854766 0.854766 Ti\n0.939128 0.353624 0.353624 Ti\n0.006982 0.997673 0.997673 Mn\n0.496882 0.501039 0.501039 Mn\n0.246510 0.251683 0.547884 P\n0.246510 0.953922 0.251683 P\n0.246510 0.547884 0.953922 P\n0.752057 0.460928 0.042989 P\n0.752057 0.042989 0.744026 P\n0.752057 0.744026 0.460928 P\n0.574634 0.141789 0.141789 W\n0.071353 0.118440 0.309634 O\n0.071353 0.500574 0.118440 O\n0.071353 0.309634 0.500574 O\n0.232231 0.088541 0.739119 O\n0.427179 0.194934 0.395438 O\n0.252271 0.416440 0.568157 O\n0.232231 0.940109 0.088541 O\n0.252271 0.763133 0.416440 O\n0.572849 0.617997 0.001205 O\n0.252271 0.568157 0.763133 O\n0.777458 0.267611 0.053667 O\n0.572849 0.001205 0.807949 O\n0.427179 0.982447 0.194934 O\n0.232231 0.739119 0.940109 O\n0.736675 0.446448 0.235027 O\n0.427179 0.395438 0.982447 O\n0.736675 0.235027 0.581849 O\n0.777458 0.053667 0.901263 O\n0.736675 0.581849 0.446448 O\n0.572849 0.807949 0.617997 O\n0.777458 0.901263 0.267611 O\n0.926376 0.682138 0.508577 O\n0.926376 0.508577 0.882908 O\n0.926376 0.882908 0.682138 O\n",
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{
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{
"id": "mp-1095513",
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"structure_string": "Sr4 Cd4 Au4\n1.0\n4.569854 0.000000 0.000000\n0.000000 7.918690 0.000000\n0.000000 0.000000 9.020891\nSr Cd Au\n4 4 4\ndirect\n0.250000 0.033830 0.315680 Sr\n0.250000 0.533830 0.184320 Sr\n0.750000 0.966170 0.684320 Sr\n0.750000 0.466170 0.815680 Sr\n0.250000 0.145379 0.936381 Cd\n0.250000 0.645379 0.563619 Cd\n0.750000 0.854621 0.063619 Cd\n0.750000 0.354621 0.436381 Cd\n0.250000 0.264361 0.624038 Au\n0.250000 0.764361 0.875962 Au\n0.750000 0.735639 0.375962 Au\n0.750000 0.235639 0.124038 Au\n",
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{
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{
"id": "mp-604613",
"created_at": "2022-09-04T14:43:22.431063Z",
"structure_string": "La4 Ga24 Ni2\n1.0\n6.123054 0.000000 0.000000\n0.000000 6.123054 0.000000\n0.000000 0.000000 15.803410\nLa Ga Ni\n4 24 2\ndirect\n0.500000 0.000000 0.244252 La\n0.000000 0.500000 0.244252 La\n0.000000 0.500000 0.755748 La\n0.500000 0.000000 0.755748 La\n0.500000 0.500000 0.819234 Ga\n0.000000 0.000000 0.819234 Ga\n0.750383 0.749617 0.917105 Ga\n0.250383 0.750383 0.917105 Ga\n0.000000 0.000000 0.338782 Ga\n0.249617 0.749617 0.082895 Ga\n0.817447 0.317447 0.572455 Ga\n0.500000 0.500000 0.338782 Ga\n0.249617 0.250383 0.917105 Ga\n0.749617 0.750383 0.082895 Ga\n0.317447 0.182553 0.572455 Ga\n0.682553 0.182553 0.427545 Ga\n0.000000 0.000000 0.661218 Ga\n0.182553 0.317447 0.427545 Ga\n0.250383 0.249617 0.082895 Ga\n0.817447 0.682553 0.427545 Ga\n0.682553 0.817447 0.572455 Ga\n0.000000 0.000000 0.180766 Ga\n0.182553 0.682553 0.572455 Ga\n0.500000 0.500000 0.661218 Ga\n0.749617 0.249617 0.917105 Ga\n0.500000 0.500000 0.180766 Ga\n0.317447 0.817447 0.427545 Ga\n0.750383 0.250383 0.082895 Ga\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n",
"nsites": 30,
"nelements": 3,
"elements": [
"La",
"Ga",
"Ni"
],
"chemical_system": "Ga-La-Ni",
"density": 6.575925480486364,
"density_atomic": 0.050633070894000196,
"volume": 592.4981335381511,
"volume_molar": 11.89369053401341,
"formula_full": "La4 Ga24 Ni2",
"formula_reduced": "La2Ga12Ni",
"formula_anonymous": "AB2C12",
"energy": -116.77090482,
"energy_per_atom": -3.892363494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.77090482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.586000Z",
"spacegroup": 125
},
{
"id": "mp-1239081",
"created_at": "2022-09-04T14:43:22.435951Z",
"structure_string": "Ni1 S2 O12\n1.0\n6.465641 0.000000 0.000000\n-0.086386 6.800049 0.000000\n-1.288786 -1.667948 7.484722\nNi S O\n1 2 12\ndirect\n0.000000 0.500000 0.500000 Ni\n0.214616 0.105032 0.946698 S\n0.785384 0.894968 0.053302 S\n0.637177 0.872571 0.887500 O\n0.362823 0.127429 0.112500 O\n0.899691 0.905519 0.593105 O\n0.100309 0.094481 0.406895 O\n0.726629 0.600029 0.480585 O\n0.273371 0.399971 0.519415 O\n0.764131 0.758643 0.169784 O\n0.235869 0.241357 0.830216 O\n0.723113 0.808813 0.537790 O\n0.276887 0.191187 0.462210 O\n0.001270 0.533530 0.725203 O\n0.998730 0.466470 0.274797 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ni",
"S",
"O"
],
"chemical_system": "Ni-O-S",
"density": 1.5885718645060711,
"density_atomic": 0.0455818508326631,
"volume": 329.07834425299995,
"volume_molar": 13.21170740106202,
"formula_full": "Ni1 S2 O12",
"formula_reduced": "Ni(SO6)2",
"formula_anonymous": "AB2C12",
"energy": -75.04499132,
"energy_per_atom": -5.002999421333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.50399132,
"band_gap": 0.1349,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.850000Z",
"spacegroup": 2
}
]
}