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{
"id": "mp-768412",
"created_at": "2022-09-04T14:43:17.923451Z",
"structure_string": "Li4 Co2 Sn2 O8\n1.0\n6.165814 -0.190105 0.038397\n0.185537 6.165263 0.037605\n-3.150555 -2.964242 4.304219\nLi Co Sn O\n4 2 2 8\ndirect\n0.999961 0.499970 0.499972 Li\n0.500036 0.499979 0.500009 Li\n0.500035 0.000041 0.000033 Li\n0.500024 0.499969 0.999993 Li\n0.999919 0.000066 0.500014 Co\n0.999918 0.000059 0.999968 Co\n0.999840 0.499823 0.999884 Sn\n0.500177 0.000153 0.500106 Sn\n0.250670 0.747471 0.009279 O\n0.251921 0.225499 0.489434 O\n0.252409 0.749362 0.490689 O\n0.774492 0.748124 0.010503 O\n0.225582 0.251902 0.989545 O\n0.747629 0.250617 0.509453 O\n0.748041 0.774478 0.510539 O\n0.749346 0.252487 0.990580 O\n",
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{
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{
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"created_at": "2022-09-04T14:43:17.936438Z",
"structure_string": "Ti4 H6 Pd2\n1.0\n2.907279 0.000000 0.000000\n0.000000 2.907279 0.000000\n0.000000 0.000000 12.948246\nTi H Pd\n4 6 2\ndirect\n0.000000 0.000000 0.340404 Ti\n0.000000 0.000000 0.659596 Ti\n0.500000 0.500000 0.853199 Ti\n0.500000 0.500000 0.146801 Ti\n0.000000 0.500000 0.240986 H\n0.500000 0.000000 0.240986 H\n0.500000 0.000000 0.759014 H\n0.000000 0.500000 0.759014 H\n0.500000 0.500000 0.362760 H\n0.500000 0.500000 0.637240 H\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
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"volume": 109.44208654708447,
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"formula_full": "Ti4 H6 Pd2",
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"spacegroup": 123
},
{
"id": "mp-29244",
"created_at": "2022-09-04T14:43:17.938562Z",
"structure_string": "Cd4 P6 I2\n1.0\n4.712096 4.194287 0.000000\n-4.712096 4.194287 0.000000\n0.000000 1.258850 7.537699\nCd P I\n4 6 2\ndirect\n0.893153 0.605118 0.281310 Cd\n0.394882 0.106847 0.218690 Cd\n0.106847 0.394882 0.718690 Cd\n0.605118 0.893153 0.781310 Cd\n0.193909 0.806091 0.750000 P\n0.153975 0.064693 0.541504 P\n0.064693 0.153975 0.041504 P\n0.806091 0.193909 0.250000 P\n0.935307 0.846025 0.958496 P\n0.846025 0.935307 0.458496 P\n0.619512 0.380488 0.750000 I\n0.380488 0.619512 0.250000 I\n",
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"spacegroup": 15
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{
"id": "mp-1216112",
"created_at": "2022-09-04T14:43:17.939466Z",
"structure_string": "Y5 Sc5 Si6\n1.0\n4.136183 -7.113832 0.000000\n4.136183 7.113832 0.000000\n0.000000 0.000000 6.026331\nY Sc Si\n5 5 6\ndirect\n0.245684 0.999641 0.500000 Y\n0.999641 0.245684 0.500000 Y\n0.249327 0.249327 0.000000 Y\n0.753942 0.998014 0.000000 Y\n0.998014 0.753942 0.000000 Y\n0.667433 0.335519 0.250745 Sc\n0.335519 0.667433 0.250745 Sc\n0.335519 0.667433 0.749255 Sc\n0.667433 0.335519 0.749255 Sc\n0.749119 0.749119 0.500000 Sc\n0.404143 0.404143 0.500000 Si\n0.603940 0.992824 0.500000 Si\n0.992824 0.603940 0.500000 Si\n0.601378 0.601378 0.000000 Si\n0.397565 0.998569 0.000000 Si\n0.998569 0.397565 0.000000 Si\n",
"nsites": 16,
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],
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"density": 3.9229649829167736,
"density_atomic": 0.04511631862501164,
"volume": 354.6388643316722,
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"formula_full": "Y5 Sc5 Si6",
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"formula_anonymous": "A5B5C6",
"energy": -107.94835761,
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"updated_at": "2021-11-28T01:36:06.047000Z",
"spacegroup": 38
},
{
"id": "mp-19915",
"created_at": "2022-09-04T14:43:17.940486Z",
"structure_string": "Sr8 In4 N2\n1.0\n-2.639031 2.639031 15.432242\n2.639031 -2.639031 15.432242\n2.639031 2.639031 -15.432242\nSr In N\n8 4 2\ndirect\n0.667973 0.167973 0.500000 Sr\n0.499971 0.999971 0.500000 Sr\n0.832027 0.332027 0.500000 Sr\n0.917973 0.917973 0.000000 Sr\n0.082027 0.082027 0.000000 Sr\n0.000029 0.500029 0.500000 Sr\n0.250029 0.250029 0.000000 Sr\n0.749971 0.749971 0.000000 Sr\n0.408566 0.408566 0.000000 In\n0.158566 0.658566 0.500000 In\n0.591434 0.591434 0.000000 In\n0.341434 0.841434 0.500000 In\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "In-N-Sr",
"density": 4.589625387704161,
"density_atomic": 0.03256492150692597,
"volume": 429.9104481803358,
"volume_molar": 18.492723093833344,
"formula_full": "Sr8 In4 N2",
"formula_reduced": "Sr4In2N",
"formula_anonymous": "AB2C4",
"energy": -48.72835958,
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"spacegroup": 141
},
{
"id": "mp-1227484",
"created_at": "2022-09-04T14:43:17.942280Z",
"structure_string": "Ba1 Zr1 Ti1 Pb1 O6\n1.0\n4.083733 0.000000 0.000000\n0.000000 4.083733 0.000000\n0.000000 0.000000 8.580595\nBa Zr Ti Pb O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.517582 Ba\n0.500000 0.500000 0.252242 Zr\n0.500000 0.500000 0.767645 Ti\n0.000000 0.000000 0.976700 Pb\n0.500000 0.000000 0.299120 O\n0.500000 0.000000 0.786943 O\n0.000000 0.500000 0.299120 O\n0.000000 0.500000 0.786943 O\n0.500000 0.500000 0.017044 O\n0.500000 0.500000 0.556660 O\n",
"nsites": 10,
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"elements": [
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"Ti",
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],
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"density": 6.7259894369965325,
"density_atomic": 0.06988241692039376,
"volume": 143.0975120879327,
"volume_molar": 8.61753360199332,
"formula_full": "Ba1 Zr1 Ti1 Pb1 O6",
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"formula_anonymous": "ABCDE6",
"energy": -83.32427559999999,
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{
"id": "mp-1034790",
"created_at": "2022-09-04T14:43:17.944688Z",
"structure_string": "Mg14 Cr1 Ni1 O16\n1.0\n8.495619 0.000000 0.000000\n0.000000 8.512678 0.000000\n0.000000 0.000000 4.298922\nMg Cr Ni O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.246723 0.500000 Mg\n0.000000 0.753277 0.500000 Mg\n0.500000 0.249145 0.500000 Mg\n0.500000 0.750855 0.500000 Mg\n0.247602 0.000000 0.500000 Mg\n0.250054 0.500000 0.500000 Mg\n0.752398 0.000000 0.500000 Mg\n0.749946 0.500000 0.500000 Mg\n0.249869 0.247414 0.000000 Mg\n0.249869 0.752586 0.000000 Mg\n0.750131 0.247414 0.000000 Mg\n0.750131 0.752586 0.000000 Mg\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Ni\n0.253701 0.000000 0.000000 O\n0.250735 0.500000 0.000000 O\n0.746299 0.000000 0.000000 O\n0.749265 0.500000 0.000000 O\n0.249396 0.250276 0.500000 O\n0.249396 0.749724 0.500000 O\n0.750604 0.250276 0.500000 O\n0.750604 0.749724 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.255236 0.000000 O\n0.000000 0.744764 0.000000 O\n0.500000 0.250943 0.000000 O\n0.500000 0.749057 0.000000 O\n",
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{
"id": "mp-1346226",
"created_at": "2022-09-04T14:43:17.946110Z",
"structure_string": "Ca2 Mn4 P8 O28\n1.0\n6.243485 0.139587 0.731388\n0.113280 6.981762 2.833221\n-0.062685 -6.427527 9.696121\nCa Mn P O\n2 4 8 28\ndirect\n0.335175 0.749033 0.177444 Ca\n0.335111 0.248993 0.677454 Ca\n0.849903 0.703202 0.957215 Mn\n0.153604 0.796084 0.537434 Mn\n0.849839 0.203312 0.457198 Mn\n0.153550 0.296176 0.037496 Mn\n0.880556 0.033885 0.176193 P\n0.880536 0.533829 0.676202 P\n0.116036 0.472940 0.320609 P\n0.116134 0.972924 0.820586 P\n0.644444 0.350090 0.099620 P\n0.644445 0.850019 0.599619 P\n0.356838 0.158041 0.393703 P\n0.356899 0.657975 0.893653 P\n0.913023 0.419592 0.376223 O\n0.913048 0.919465 0.876206 O\n0.094267 0.070889 0.117790 O\n0.094237 0.570787 0.617746 O\n0.180138 0.664251 0.372715 O\n0.180073 0.164221 0.872724 O\n0.810098 0.847934 0.117283 O\n0.809970 0.347933 0.617303 O\n0.124920 0.474300 0.187044 O\n0.124980 0.974226 0.687055 O\n0.889565 0.030730 0.307945 O\n0.889657 0.530593 0.807931 O\n0.464570 0.282095 0.023710 O\n0.464643 0.781916 0.523710 O\n0.534620 0.211005 0.475708 O\n0.534677 0.710882 0.975699 O\n0.698087 0.190456 0.171209 O\n0.698118 0.690484 0.671284 O\n0.311660 0.329296 0.333736 O\n0.311747 0.829342 0.833772 O\n0.851175 0.358116 0.019063 O\n0.851245 0.857967 0.519047 O\n0.411573 0.991041 0.300605 O\n0.411624 0.491062 0.800529 O\n0.581308 0.524629 0.187159 O\n0.581318 0.024577 0.687084 O\n0.159155 0.150150 0.482823 O\n0.159193 0.650044 0.982773 O\n",
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"formula_full": "Ca2 Mn4 P8 O28",
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{
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"structure_string": "Tm4 Ga20 Os6\n1.0\n8.910005 0.000000 0.000000\n0.000000 8.910005 0.000000\n0.000000 0.000000 6.385371\nTm Ga Os\n4 20 6\ndirect\n0.183141 0.316859 0.000000 Tm\n0.683141 0.183141 0.000000 Tm\n0.816859 0.683141 0.000000 Tm\n0.316859 0.816859 0.000000 Tm\n0.500000 0.000000 0.282203 Ga\n0.500000 0.000000 0.717797 Ga\n0.293096 0.561257 0.707679 Ga\n0.000000 0.500000 0.282203 Ga\n0.000000 0.500000 0.717797 Ga\n0.061257 0.793096 0.707679 Ga\n0.206904 0.061257 0.292321 Ga\n0.061257 0.793096 0.292321 Ga\n0.706904 0.438743 0.707679 Ga\n0.206904 0.061257 0.707679 Ga\n0.938743 0.206904 0.707679 Ga\n0.706904 0.438743 0.292321 Ga\n0.561257 0.706904 0.292321 Ga\n0.938743 0.206904 0.292321 Ga\n0.561257 0.706904 0.707679 Ga\n0.793096 0.938743 0.292321 Ga\n0.438743 0.293096 0.707679 Ga\n0.793096 0.938743 0.707679 Ga\n0.438743 0.293096 0.292321 Ga\n0.293096 0.561257 0.292321 Ga\n0.178511 0.321489 0.500000 Os\n0.321489 0.821489 0.500000 Os\n0.821489 0.678511 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.678511 0.178511 0.500000 Os\n0.500000 0.500000 0.000000 Os\n",
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"formula_full": "Tm4 Ga20 Os6",
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{
"id": "mp-30622",
"created_at": "2022-09-04T14:43:17.954510Z",
"structure_string": "Dy10 Ru4\n1.0\n3.178894 7.879357 0.000000\n-3.178894 7.879357 0.000000\n0.000000 0.928220 7.216013\nDy Ru\n10 4\ndirect\n0.206705 0.979492 0.585238 Dy\n0.020508 0.793295 0.914762 Dy\n0.206226 0.359639 0.314128 Dy\n0.640361 0.793774 0.185872 Dy\n0.793774 0.640361 0.685872 Dy\n0.359639 0.206226 0.814128 Dy\n0.979492 0.206705 0.085238 Dy\n0.793295 0.020508 0.414762 Dy\n0.579239 0.420761 0.750000 Dy\n0.420761 0.579239 0.250000 Dy\n0.175245 0.603154 0.576027 Ru\n0.396846 0.824755 0.923973 Ru\n0.824755 0.396846 0.423973 Ru\n0.603154 0.175245 0.076027 Ru\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Dy",
"Ru"
],
"chemical_system": "Dy-Ru",
"density": 9.321739136392685,
"density_atomic": 0.038728788199489564,
"volume": 361.48820169345026,
"volume_molar": 15.549520240551628,
"formula_full": "Dy10 Ru4",
"formula_reduced": "Dy5Ru2",
"formula_anonymous": "A2B5",
"energy": -88.16742255,
"energy_per_atom": -6.297673039285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.16742255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.942000Z",
"spacegroup": 15
},
{
"id": "mp-973285",
"created_at": "2022-09-04T14:43:18.012162Z",
"structure_string": "Ho1 Lu1 Au2\n1.0\n0.000000 3.562238 3.562238\n3.562238 0.000000 3.562238\n3.562238 3.562238 0.000000\nHo Lu Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Lu",
"Au"
],
"chemical_system": "Au-Ho-Lu",
"density": 13.478638908388685,
"density_atomic": 0.04424469434468751,
"volume": 90.40632010785453,
"volume_molar": 13.610989632077958,
"formula_full": "Ho1 Lu1 Au2",
"formula_reduced": "HoLuAu2",
"formula_anonymous": "ABC2",
"energy": -19.18649933,
"energy_per_atom": -4.7966248325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.18649933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.305000Z",
"spacegroup": 225
}
]
}