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{
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"results": [
{
"id": "mp-769047",
"created_at": "2022-09-04T14:48:01.030218Z",
"structure_string": "Na8 Bi4 As2 C8 O32\n1.0\n0.000000 7.372374 7.760553\n7.226700 0.000000 7.760553\n7.226700 7.372374 0.000000\nNa Bi As C O\n8 4 2 8 32\ndirect\n0.954308 0.545692 0.954308 Na\n0.955665 0.544335 0.544335 Na\n0.705665 0.294335 0.294335 Na\n0.704308 0.295692 0.704308 Na\n0.545692 0.954308 0.545692 Na\n0.544335 0.955665 0.955665 Na\n0.294335 0.705665 0.705665 Na\n0.295692 0.704308 0.295692 Na\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 As\n0.895692 0.283223 0.913476 C\n0.966777 0.354308 0.342391 C\n0.913476 0.907609 0.895692 C\n0.907609 0.913476 0.283223 C\n0.342391 0.336524 0.966777 C\n0.336524 0.342391 0.354308 C\n0.283223 0.895692 0.907609 C\n0.354308 0.966777 0.336524 C\n0.006233 0.291220 0.925687 O\n0.558201 0.558588 0.299464 O\n0.774228 0.271815 0.033480 O\n0.978185 0.475772 0.329523 O\n0.033480 0.920477 0.774228 O\n0.961221 0.343448 0.224307 O\n0.299464 0.583747 0.558201 O\n0.558588 0.558201 0.583747 O\n0.471024 0.224307 0.343448 O\n0.920477 0.033480 0.271815 O\n0.958780 0.243767 0.473139 O\n0.583747 0.299464 0.558588 O\n0.925687 0.776861 0.006233 O\n0.776861 0.925687 0.291220 O\n0.906552 0.288779 0.778976 O\n0.224307 0.471024 0.961221 O\n0.025693 0.778976 0.288779 O\n0.343448 0.961221 0.471024 O\n0.473139 0.324313 0.958780 O\n0.324313 0.473139 0.243767 O\n0.666253 0.950536 0.691412 O\n0.291220 0.006233 0.776861 O\n0.329523 0.216520 0.978185 O\n0.778976 0.025693 0.906552 O\n0.691412 0.691799 0.666253 O\n0.950536 0.666253 0.691799 O\n0.288779 0.906552 0.025693 O\n0.216520 0.329523 0.475772 O\n0.271815 0.774228 0.920477 O\n0.475772 0.978185 0.216520 O\n0.691799 0.691412 0.950536 O\n0.243767 0.958780 0.324313 O\n",
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"formula_full": "Na8 Bi4 As2 C8 O32",
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"spacegroup": 70
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{
"id": "mp-4587",
"created_at": "2022-09-04T14:48:09.124705Z",
"structure_string": "Dy1 Ni1 C2\n1.0\n2.258218 -3.002196 0.000000\n2.258218 3.002196 0.000000\n0.000000 0.000000 3.594192\nDy Ni C\n1 1 2\ndirect\n0.997879 0.002121 0.000000 Dy\n0.386394 0.613606 0.500000 Ni\n0.545800 0.150073 0.500000 C\n0.849927 0.454200 0.500000 C\n",
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"formula_full": "Dy1 Ni1 C2",
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"updated_at": "2021-11-28T01:38:28.232000Z",
"spacegroup": 38
},
{
"id": "mp-849464",
"created_at": "2022-09-04T14:48:10.076347Z",
"structure_string": "Li3 Mn5 Cu2 O12\n1.0\n5.173515 0.123678 -0.087899\n2.314614 4.628512 0.087899\n-0.575550 0.906906 9.694887\nLi Mn Cu O\n3 5 2 12\ndirect\n0.323465 0.860479 0.986340 Li\n0.860479 0.323465 0.513660 Li\n0.918464 0.918464 0.750000 Li\n0.075261 0.075261 0.250000 Mn\n0.410456 0.410456 0.250000 Mn\n0.582510 0.582510 0.750000 Mn\n0.503701 0.997835 0.507054 Mn\n0.997835 0.503701 0.992946 Mn\n0.264026 0.264026 0.750000 Cu\n0.749161 0.749161 0.250000 Cu\n0.167780 0.313978 0.382548 O\n0.068897 0.743208 0.138571 O\n0.313978 0.167780 0.117452 O\n0.287282 0.553460 0.856974 O\n0.255707 0.962819 0.644696 O\n0.553460 0.287282 0.643026 O\n0.431981 0.737328 0.349680 O\n0.743208 0.068897 0.361429 O\n0.737328 0.431981 0.150320 O\n0.656732 0.809450 0.882217 O\n0.962819 0.255707 0.855304 O\n0.809450 0.656732 0.617783 O\n",
"nsites": 22,
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"elements": [
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"volume": 228.5379616635536,
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"formula_full": "Li3 Mn5 Cu2 O12",
"formula_reduced": "Li3Mn5(CuO6)2",
"formula_anonymous": "A2B3C5D12",
"energy": -158.68745601,
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"spacegroup": 5
},
{
"id": "mp-615",
"created_at": "2022-09-04T14:48:11.723531Z",
"structure_string": "Y1 Mg1\n1.0\n3.802465 0.000000 0.000000\n0.000000 3.802465 0.000000\n0.000000 0.000000 3.802465\nY Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Mg-Y",
"density": 3.4193335917896244,
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"volume": 54.97885308394291,
"volume_molar": 16.554519604743213,
"formula_full": "Y1 Mg1",
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"formula_anonymous": "AB",
"energy": -8.28803227,
"energy_per_atom": -4.144016135,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:30.505000Z",
"spacegroup": 221
},
{
"id": "mp-1209753",
"created_at": "2022-09-04T14:48:01.332142Z",
"structure_string": "Rb2 Mn1 Bi2\n1.0\n3.741152 0.000000 0.000000\n0.000000 3.741152 0.000000\n0.000000 0.000000 16.935912\nRb Mn Bi\n2 1 2\ndirect\n0.500000 0.500000 0.635579 Rb\n0.500000 0.500000 0.364421 Rb\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.157190 Bi\n0.500000 0.500000 0.842810 Bi\n",
"nsites": 5,
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"elements": [
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"density": 4.510285251026137,
"density_atomic": 0.021093600124809875,
"volume": 237.03872124318406,
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"formula_full": "Rb2 Mn1 Bi2",
"formula_reduced": "Rb2MnBi2",
"formula_anonymous": "AB2C2",
"energy": -16.27812455,
"energy_per_atom": -3.2556249100000003,
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"updated_at": "2021-11-28T01:38:29.470000Z",
"spacegroup": 123
},
{
"id": "mp-1225588",
"created_at": "2022-09-04T14:48:01.188923Z",
"structure_string": "Dy1 Er1 C4\n1.0\n-3.637856 0.000000 0.000000\n0.000000 3.637856 0.000000\n0.000000 0.000000 -6.185685\nDy Er C\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.394669 C\n0.500000 0.500000 0.894334 C\n0.500000 0.500000 0.105666 C\n0.000000 0.000000 0.605331 C\n",
"nsites": 6,
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],
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"volume": 81.86133225906173,
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"formula_full": "Dy1 Er1 C4",
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"formula_anonymous": "ABC4",
"energy": -47.25823062,
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"updated_at": "2021-11-28T01:38:25.316000Z",
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},
{
"id": "mp-1103851",
"created_at": "2022-09-04T14:48:06.939169Z",
"structure_string": "Ce6 Pd8\n1.0\n4.360979 -6.777967 0.000000\n4.360979 6.777967 0.000000\n-6.173545 0.000000 5.181343\nCe Pd\n6 8\ndirect\n0.974942 0.595462 0.719351 Ce\n0.719351 0.974942 0.595462 Ce\n0.595462 0.719351 0.974942 Ce\n0.025058 0.404538 0.280649 Ce\n0.280649 0.025058 0.404538 Ce\n0.404538 0.280649 0.025058 Ce\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.940385 0.776527 0.447353 Pd\n0.447353 0.940385 0.776527 Pd\n0.776527 0.447353 0.940385 Pd\n0.059615 0.223473 0.552647 Pd\n0.552647 0.059615 0.223473 Pd\n0.223473 0.552647 0.059615 Pd\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ce-Pd",
"density": 9.172929285879185,
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"volume": 306.3061976505392,
"volume_molar": 13.17585027079949,
"formula_full": "Ce6 Pd8",
"formula_reduced": "Ce3Pd4",
"formula_anonymous": "A3B4",
"energy": -87.27340359,
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"updated_at": "2021-11-28T01:38:31.583000Z",
"spacegroup": 148
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{
"id": "mp-1111483",
"created_at": "2022-09-04T14:48:07.341713Z",
"structure_string": "Rb2 Cu1 Pd1 F6\n1.0\n0.000000 4.248233 4.248233\n4.248233 0.000000 4.248233\n4.248233 4.248233 0.000000\nRb Cu Pd F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Pd\n0.256055 0.256055 0.743945 F\n0.256055 0.743945 0.743945 F\n0.743945 0.743945 0.256055 F\n0.256055 0.743945 0.256055 F\n0.743945 0.256055 0.743945 F\n0.743945 0.256055 0.256055 F\n",
"nsites": 10,
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"elements": [
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"formula_full": "Rb2 Cu1 Pd1 F6",
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{
"id": "mp-775288",
"created_at": "2022-09-04T14:48:07.341990Z",
"structure_string": "Cr3 Fe2 Sb3 O16\n1.0\n3.036085 5.241700 0.000000\n-3.036085 5.241700 0.000000\n0.000000 0.033526 9.166372\nCr Fe Sb O\n3 2 3 16\ndirect\n0.167818 0.664918 0.210065 Cr\n0.664918 0.167818 0.210065 Cr\n0.829642 0.829642 0.710171 Cr\n0.342753 0.342753 0.489554 Fe\n0.673558 0.673558 0.995903 Fe\n0.167379 0.167379 0.210733 Sb\n0.333690 0.829640 0.712339 Sb\n0.829640 0.333690 0.712339 Sb\n0.169906 0.669020 0.601266 O\n0.474167 0.474167 0.325247 O\n0.332459 0.332459 0.098165 O\n0.999597 0.999597 0.315042 O\n0.997872 0.997872 0.820909 O\n0.669020 0.169906 0.601266 O\n0.049351 0.482321 0.337319 O\n0.482321 0.049351 0.337319 O\n0.835047 0.835047 0.112601 O\n0.165013 0.165013 0.599693 O\n0.518949 0.953683 0.836863 O\n0.953683 0.518949 0.836863 O\n0.664237 0.664237 0.593744 O\n0.331149 0.828809 0.103210 O\n0.516911 0.516911 0.841546 O\n0.828809 0.331149 0.103210 O\n",
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"volume": 291.7518115197519,
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"formula_full": "Cr3 Fe2 Sb3 O16",
"formula_reduced": "Cr3Fe2Sb3O16",
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"spacegroup": 8
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{
"id": "mp-542995",
"created_at": "2022-09-04T14:48:07.361905Z",
"structure_string": "Nb6 Fe16 Si7\n1.0\n0.000000 5.617557 5.617557\n5.617557 0.000000 5.617557\n5.617557 5.617557 0.000000\nNb Fe Si\n6 16 7\ndirect\n0.795815 0.204185 0.795815 Nb\n0.795815 0.795815 0.204185 Nb\n0.204185 0.795815 0.204185 Nb\n0.204185 0.204185 0.795815 Nb\n0.204185 0.795815 0.795815 Nb\n0.795815 0.204185 0.204185 Nb\n0.860023 0.379992 0.379992 Fe\n0.620008 0.620008 0.139977 Fe\n0.379992 0.379992 0.860023 Fe\n0.826137 0.521590 0.826137 Fe\n0.826137 0.826137 0.826137 Fe\n0.826137 0.826137 0.521590 Fe\n0.379992 0.379992 0.379992 Fe\n0.139977 0.620008 0.620008 Fe\n0.620008 0.620008 0.620008 Fe\n0.173863 0.173863 0.173863 Fe\n0.173863 0.478410 0.173863 Fe\n0.521590 0.826137 0.826137 Fe\n0.620008 0.139977 0.620008 Fe\n0.173863 0.173863 0.478410 Fe\n0.379992 0.860023 0.379992 Fe\n0.478410 0.173863 0.173863 Fe\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n",
"nsites": 29,
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"formula_full": "Nb6 Fe16 Si7",
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{
"id": "mp-1180247",
"created_at": "2022-09-04T14:48:07.362817Z",
"structure_string": "Na2 Cd2 P4 N2 O20\n1.0\n8.571589 4.843350 0.000000\n-8.571589 4.843350 0.000000\n0.000000 1.606357 5.785543\nNa Cd P N O\n2 2 4 2 20\ndirect\n0.467751 0.604410 0.730780 Na\n0.604410 0.467751 0.230780 Na\n0.238507 0.791774 0.501060 Cd\n0.791774 0.238507 0.001060 Cd\n0.414337 0.981587 0.928923 P\n0.981587 0.414337 0.428923 P\n0.815455 0.565519 0.635735 P\n0.565519 0.815455 0.135735 P\n0.061468 0.988152 0.026033 N\n0.988152 0.061468 0.526033 N\n0.840901 0.455706 0.470868 O\n0.455706 0.840901 0.970868 O\n0.976665 0.325726 0.667010 O\n0.325726 0.976665 0.167010 O\n0.304508 0.936799 0.761812 O\n0.936799 0.304508 0.261812 O\n0.147338 0.574627 0.329152 O\n0.574627 0.147338 0.829152 O\n0.783793 0.483053 0.890244 O\n0.483053 0.783793 0.390244 O\n0.975129 0.732982 0.578839 O\n0.732982 0.975129 0.078839 O\n0.568488 0.673164 0.072078 O\n0.673164 0.568488 0.572078 O\n0.131832 0.127116 0.509599 O\n0.127116 0.131832 0.009599 O\n0.255673 0.293147 0.434095 O\n0.293147 0.255673 0.934095 O\n0.190724 0.552069 0.716270 O\n0.552069 0.190724 0.216270 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"Cd",
"P",
"N",
"O"
],
"chemical_system": "Cd-N-Na-O-P",
"density": 2.567320151594504,
"density_atomic": 0.062451078152938544,
"volume": 480.37601411030874,
"volume_molar": 9.642973249000086,
"formula_full": "Na2 Cd2 P4 N2 O20",
"formula_reduced": "NaCdP2NO10",
"formula_anonymous": "ABCD2E10",
"energy": -173.98309699,
"energy_per_atom": -5.799436566333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.76309699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1366444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.697000Z",
"spacegroup": 9
},
{
"id": "mp-1111670",
"created_at": "2022-09-04T14:48:07.371235Z",
"structure_string": "K2 Li1 Mn1 F6\n1.0\n5.753710 0.000000 0.000000\n2.876855 4.982859 0.000000\n2.876855 1.660953 4.697885\nK Li Mn F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.241134 0.758866 0.241134 F\n0.758866 0.758866 0.241134 F\n0.758866 0.241134 0.758866 F\n0.758866 0.241134 0.241134 F\n0.241134 0.758866 0.758866 F\n0.241134 0.241134 0.758866 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Mn",
"F"
],
"chemical_system": "F-K-Li-Mn",
"density": 3.13232494509836,
"density_atomic": 0.07424565650417293,
"volume": 134.6880136946187,
"volume_molar": 8.111101771538014,
"formula_full": "K2 Li1 Mn1 F6",
"formula_reduced": "K2LiMnF6",
"formula_anonymous": "ABC2D6",
"energy": -54.53832935999999,
"energy_per_atom": -5.4538329359999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.09832936000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.750000Z",
"spacegroup": 225
}
]
}