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{
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{
"id": "mp-1080389",
"created_at": "2022-09-04T14:47:58.175559Z",
"structure_string": "Zr2 Ti4\n1.0\n0.000000 3.913738 3.913738\n3.913738 0.000000 3.913738\n3.913738 3.913738 0.000000\nZr Ti\n2 4\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n",
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"formula_full": "Zr2 Ti4",
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{
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"created_at": "2022-09-04T14:47:58.372915Z",
"structure_string": "Cs2 Fe2 O4\n1.0\n-4.329147 0.000001 -4.329147\n4.329146 -4.329146 0.000001\n-4.329147 -4.329147 0.000001\nCs Fe O\n2 2 4\ndirect\n0.750000 0.375000 0.375000 Cs\n0.250000 0.625000 0.625000 Cs\n0.749999 0.875001 0.875001 Fe\n0.250001 0.125000 0.124998 Fe\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Cs2 Fe2 O4",
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"updated_at": "2021-11-28T01:38:23.792000Z",
"spacegroup": 227
},
{
"id": "mp-1209175",
"created_at": "2022-09-04T14:47:58.390111Z",
"structure_string": "Sc8 Fe2\n1.0\n-4.876214 -4.876214 0.000000\n-4.876214 0.000000 -4.876214\n0.000000 -4.876214 -4.876214\nSc Fe\n8 2\ndirect\n0.613452 0.613452 0.613452 Sc\n0.159645 0.613452 0.613452 Sc\n0.613452 0.159645 0.613452 Sc\n0.590355 0.136548 0.136548 Sc\n0.136548 0.136548 0.136548 Sc\n0.613452 0.613452 0.159645 Sc\n0.136548 0.590355 0.136548 Sc\n0.136548 0.136548 0.590355 Sc\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n",
"nsites": 10,
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"elements": [
"Sc",
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],
"chemical_system": "Fe-Sc",
"density": 3.3752242813460134,
"density_atomic": 0.04312426769185648,
"volume": 231.8879956746114,
"volume_molar": 13.964621505067809,
"formula_full": "Sc8 Fe2",
"formula_reduced": "Sc4Fe",
"formula_anonymous": "AB4",
"energy": -63.5475742,
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"updated_at": "2021-11-28T01:38:28.931000Z",
"spacegroup": 227
},
{
"id": "mp-755026",
"created_at": "2022-09-04T14:47:59.098506Z",
"structure_string": "La4 Pt4 O14\n1.0\n0.000000 5.313595 5.313595\n5.313595 0.000000 5.313595\n5.313595 5.313595 0.000000\nLa Pt O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.125000 0.625000 0.125000 La\n0.125000 0.125000 0.625000 La\n0.625000 0.625000 0.125000 Pt\n0.625000 0.625000 0.625000 Pt\n0.625000 0.125000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.708214 0.291786 0.291786 O\n0.708214 0.708214 0.291786 O\n0.291786 0.708214 0.291786 O\n0.000000 0.000000 0.000000 O\n0.708214 0.291786 0.708214 O\n0.958214 0.541786 0.541786 O\n0.291786 0.708214 0.708214 O\n0.541786 0.958214 0.541786 O\n0.250000 0.250000 0.250000 O\n0.958214 0.541786 0.958214 O\n0.541786 0.541786 0.958214 O\n0.958214 0.958214 0.541786 O\n0.541786 0.958214 0.958214 O\n0.291786 0.291786 0.708214 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Pt",
"O"
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"chemical_system": "La-O-Pt",
"density": 8.63305060578865,
"density_atomic": 0.07332082388931192,
"volume": 300.0511837293603,
"volume_molar": 8.213411198285588,
"formula_full": "La4 Pt4 O14",
"formula_reduced": "La2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -165.47510848,
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"updated_at": "2021-11-28T01:38:27.759000Z",
"spacegroup": 227
},
{
"id": "mp-1208417",
"created_at": "2022-09-04T14:47:59.172389Z",
"structure_string": "Ta8 Be2\n1.0\n-4.515290 -4.515290 0.000000\n-4.515290 0.000000 -4.515290\n0.000000 -4.515290 -4.515290\nTa Be\n8 2\ndirect\n0.610793 0.610793 0.610793 Ta\n0.167620 0.610793 0.610793 Ta\n0.610793 0.167620 0.610793 Ta\n0.582380 0.139207 0.139207 Ta\n0.139207 0.139207 0.139207 Ta\n0.610793 0.610793 0.167620 Ta\n0.139207 0.582380 0.139207 Ta\n0.139207 0.139207 0.582380 Ta\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Be\n",
"nsites": 10,
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"elements": [
"Ta",
"Be"
],
"chemical_system": "Be-Ta",
"density": 13.218427890424488,
"density_atomic": 0.05431415888886659,
"volume": 184.11405431981782,
"volume_molar": 11.087607510082291,
"formula_full": "Ta8 Be2",
"formula_reduced": "Ta4Be",
"formula_anonymous": "AB4",
"energy": -91.4895615,
"energy_per_atom": -9.14895615,
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"band_gap": 0.0,
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"total_magnetization": 0.2754059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.828000Z",
"spacegroup": 227
},
{
"id": "mp-1208934",
"created_at": "2022-09-04T14:47:59.202606Z",
"structure_string": "Sm8 Ru2\n1.0\n-5.480093 -5.480093 0.000000\n-5.480093 0.000000 -5.480093\n0.000000 -5.480093 -5.480093\nSm Ru\n8 2\ndirect\n0.613080 0.613080 0.613080 Sm\n0.160760 0.613080 0.613080 Sm\n0.613080 0.160760 0.613080 Sm\n0.589240 0.136920 0.136920 Sm\n0.136920 0.136920 0.136920 Sm\n0.613080 0.613080 0.160760 Sm\n0.136920 0.589240 0.136920 Sm\n0.136920 0.136920 0.589240 Sm\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sm",
"Ru"
],
"chemical_system": "Ru-Sm",
"density": 7.088230338158933,
"density_atomic": 0.030381290551342307,
"volume": 329.1499412475807,
"volume_molar": 19.821872773386612,
"formula_full": "Sm8 Ru2",
"formula_reduced": "Sm4Ru",
"formula_anonymous": "AB4",
"energy": -53.68352934,
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"energy_uncorrected": -53.68352934,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.757000Z",
"spacegroup": 227
},
{
"id": "mp-18803",
"created_at": "2022-09-04T14:47:59.599186Z",
"structure_string": "Na4 W2 O8\n1.0\n0.000000 4.640512 4.640512\n4.640512 0.000000 4.640512\n4.640512 4.640512 0.000000\nNa W O\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Na\n0.625000 0.125000 0.125000 Na\n0.125000 0.125000 0.625000 Na\n0.125000 0.625000 0.125000 Na\n0.500000 0.500000 0.500000 W\n0.750000 0.750000 0.750000 W\n0.863449 0.409652 0.863449 O\n0.386551 0.386551 0.840348 O\n0.386551 0.386551 0.386551 O\n0.840348 0.386551 0.386551 O\n0.863449 0.863449 0.863449 O\n0.409652 0.863449 0.863449 O\n0.386551 0.840348 0.386551 O\n0.863449 0.863449 0.409652 O\n",
"nsites": 14,
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"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 4.882345647122796,
"density_atomic": 0.07004874193570008,
"volume": 199.8608342295574,
"volume_molar": 8.597071972438721,
"formula_full": "Na4 W2 O8",
"formula_reduced": "Na2WO4",
"formula_anonymous": "AB2C4",
"energy": -101.87569537,
"energy_per_atom": -7.276835383571429,
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"total_magnetization": 7.3e-06,
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"updated_at": "2021-11-28T01:38:24.748000Z",
"spacegroup": 227
},
{
"id": "mp-540866",
"created_at": "2022-09-04T14:47:59.638281Z",
"structure_string": "Na12 Mg4 C8 S2 O32\n1.0\n0.000000 7.113369 7.113369\n7.113369 0.000000 7.113369\n7.113369 7.113369 0.000000\nNa Mg C S O\n12 4 8 2 32\ndirect\n0.972836 0.972836 0.527164 Na\n0.722836 0.277164 0.277164 Na\n0.277164 0.722836 0.722836 Na\n0.722836 0.722836 0.277164 Na\n0.722836 0.277164 0.722836 Na\n0.277164 0.722836 0.277164 Na\n0.527164 0.972836 0.527164 Na\n0.527164 0.972836 0.972836 Na\n0.972836 0.527164 0.527164 Na\n0.972836 0.527164 0.972836 Na\n0.277164 0.277164 0.722836 Na\n0.527164 0.527164 0.972836 Na\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.343771 0.968687 0.343771 C\n0.906229 0.906229 0.281313 C\n0.281313 0.906229 0.906229 C\n0.906229 0.906229 0.906229 C\n0.968687 0.343771 0.343771 C\n0.343771 0.343771 0.343771 C\n0.343771 0.343771 0.968687 C\n0.906229 0.281313 0.906229 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.689077 0.932770 0.689077 O\n0.560923 0.560923 0.317230 O\n0.317230 0.560923 0.560923 O\n0.560923 0.560923 0.560923 O\n0.932770 0.689077 0.689077 O\n0.689077 0.689077 0.689077 O\n0.689077 0.689077 0.932770 O\n0.560923 0.317230 0.560923 O\n0.270223 0.966470 0.493085 O\n0.979777 0.979777 0.283530 O\n0.283530 0.756915 0.979777 O\n0.979777 0.756915 0.979777 O\n0.756915 0.979777 0.283530 O\n0.756915 0.979777 0.979777 O\n0.283530 0.979777 0.979777 O\n0.493085 0.966470 0.270223 O\n0.270223 0.966470 0.270223 O\n0.966470 0.270223 0.493085 O\n0.270223 0.270223 0.493085 O\n0.966470 0.493085 0.270223 O\n0.493085 0.270223 0.966470 O\n0.270223 0.270223 0.966470 O\n0.270223 0.493085 0.270223 O\n0.283530 0.979777 0.756915 O\n0.979777 0.979777 0.756915 O\n0.979777 0.756915 0.283530 O\n0.979777 0.283530 0.756915 O\n0.756915 0.283530 0.979777 O\n0.979777 0.283530 0.979777 O\n0.493085 0.270223 0.270223 O\n0.966470 0.270223 0.270223 O\n0.270223 0.493085 0.966470 O\n",
"nsites": 58,
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"elements": [
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"Mg",
"C",
"S",
"O"
],
"chemical_system": "C-Mg-Na-O-S",
"density": 2.4111897698825144,
"density_atomic": 0.0805697440638719,
"volume": 719.8732064237455,
"volume_molar": 7.4744444455798815,
"formula_full": "Na12 Mg4 C8 S2 O32",
"formula_reduced": "Na6Mg2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -392.15541622,
"energy_per_atom": -6.761300279655172,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:26.101000Z",
"spacegroup": 227
},
{
"id": "mp-753489",
"created_at": "2022-09-04T14:47:59.702093Z",
"structure_string": "Zn2 Co4 O8\n1.0\n0.000000 4.219875 4.219875\n4.219875 0.000000 4.219875\n4.219875 4.219875 0.000000\nZn Co O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.364830 0.905509 0.364830 O\n0.364830 0.364830 0.364830 O\n0.905509 0.364830 0.364830 O\n0.885170 0.885170 0.344491 O\n0.344491 0.885170 0.885170 O\n0.885170 0.885170 0.885170 O\n0.364830 0.364830 0.905509 O\n0.885170 0.344491 0.885170 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 5.46420542306197,
"density_atomic": 0.09315352213529003,
"volume": 150.2895400956211,
"volume_molar": 6.464748322939245,
"formula_full": "Zn2 Co4 O8",
"formula_reduced": "Zn(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -90.38608974,
"energy_per_atom": -6.456149267142857,
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"updated_at": "2021-11-28T01:38:29.230000Z",
"spacegroup": 227
},
{
"id": "mp-1191460",
"created_at": "2022-09-04T14:47:59.839560Z",
"structure_string": "Hf12 Mn12\n1.0\n-5.813748 -5.813748 0.000000\n-5.813748 0.000000 -5.813748\n0.000000 -5.813748 -5.813748\nHf Mn\n12 12\ndirect\n0.427256 0.822744 0.822744 Hf\n0.822744 0.427256 0.427256 Hf\n0.822744 0.427256 0.822744 Hf\n0.427256 0.822744 0.427256 Hf\n0.822744 0.822744 0.427256 Hf\n0.427256 0.427256 0.822744 Hf\n0.572744 0.177256 0.177256 Hf\n0.177256 0.572744 0.572744 Hf\n0.177256 0.572744 0.177256 Hf\n0.572744 0.177256 0.572744 Hf\n0.177256 0.177256 0.572744 Hf\n0.572744 0.572744 0.177256 Hf\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.202212 0.202212 0.893363 Mn\n0.202212 0.893363 0.202212 Mn\n0.893363 0.202212 0.202212 Mn\n0.202212 0.202212 0.202212 Mn\n0.797788 0.797788 0.106637 Mn\n0.797788 0.106637 0.797788 Mn\n0.106637 0.797788 0.797788 Mn\n0.797788 0.797788 0.797788 Mn\n",
"nsites": 24,
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"density": 11.83544989664145,
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"volume": 393.0054789780896,
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"formula_full": "Hf12 Mn12",
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},
{
"id": "mp-1208620",
"created_at": "2022-09-04T14:47:59.904459Z",
"structure_string": "Zn24 Si2 Ni8\n1.0\n-15.996837 -15.996837 0.000000\n-15.996837 -0.000000 -15.996837\n0.000000 -15.996837 -15.996837\nZn Si Ni\n24 2 8\ndirect\n0.560286 0.560286 0.189989 Zn\n0.689440 0.189989 0.560286 Zn\n0.189989 0.689440 0.560286 Zn\n0.560286 0.189989 0.560286 Zn\n0.060560 0.189714 0.560011 Zn\n0.189714 0.189714 0.560011 Zn\n0.560286 0.560286 0.689440 Zn\n0.189989 0.560286 0.689440 Zn\n0.189714 0.560011 0.189714 Zn\n0.060560 0.560011 0.189714 Zn\n0.689440 0.560286 0.189989 Zn\n0.189714 0.060560 0.189714 Zn\n0.560011 0.060560 0.189714 Zn\n0.560286 0.689440 0.560286 Zn\n0.560011 0.189714 0.060560 Zn\n0.189714 0.189714 0.060560 Zn\n0.189989 0.560286 0.560286 Zn\n0.560286 0.189989 0.689440 Zn\n0.689440 0.560286 0.560286 Zn\n0.560286 0.689440 0.189989 Zn\n0.189714 0.560011 0.060560 Zn\n0.560011 0.189714 0.189714 Zn\n0.189714 0.060560 0.560011 Zn\n0.060560 0.189714 0.189714 Zn\n-0.000000 -0.000000 0.000000 Si\n0.750000 0.750000 0.750000 Si\n0.787865 0.787865 0.787865 Ni\n0.636404 0.787865 0.787865 Ni\n0.787865 0.636404 0.787865 Ni\n0.113596 0.962135 0.962135 Ni\n0.962135 0.962135 0.962135 Ni\n0.787865 0.787865 0.636404 Ni\n0.962135 0.113596 0.962135 Ni\n0.962135 0.962135 0.113596 Ni\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Zn",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Zn",
"density": 0.42502208374103917,
"density_atomic": 0.0041528530395530325,
"volume": 8187.142592375334,
"volume_molar": 145.01213268669284,
"formula_full": "Zn24 Si2 Ni8",
"formula_reduced": "Zn12SiNi4",
"formula_anonymous": "AB4C12",
"energy": -38.51056571,
"energy_per_atom": -1.1326636973529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.51056571,
"band_gap": 0.2053000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0090468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.546000Z",
"spacegroup": 227
},
{
"id": "mp-568430",
"created_at": "2022-09-04T14:48:00.760751Z",
"structure_string": "Ba2 Rh4\n1.0\n0.000000 3.985475 3.985475\n3.985475 0.000000 3.985475\n3.985475 3.985475 0.000000\nBa Rh\n2 4\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n0.125000 0.125000 0.125000 Rh\n0.625000 0.125000 0.125000 Rh\n0.125000 0.625000 0.125000 Rh\n0.125000 0.125000 0.625000 Rh\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ba",
"Rh"
],
"chemical_system": "Ba-Rh",
"density": 9.000728160618818,
"density_atomic": 0.04738937565452445,
"volume": 126.6106572861581,
"volume_molar": 12.707786664889396,
"formula_full": "Ba2 Rh4",
"formula_reduced": "BaRh2",
"formula_anonymous": "AB2",
"energy": -33.84048079,
"energy_per_atom": -5.640080131666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.84048079,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2429387,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.840000Z",
"spacegroup": 227
}
]
}