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{
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{
"id": "mp-1190115",
"created_at": "2022-09-04T14:44:25.035438Z",
"structure_string": "Ca4 Sb4 O14\n1.0\n0.000000 5.235735 5.235735\n5.235735 0.000000 5.235735\n5.235735 5.235735 0.000000\nCa Sb O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Ca\n0.125000 0.625000 0.125000 Ca\n0.125000 0.125000 0.625000 Ca\n0.125000 0.125000 0.125000 Ca\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.699118 0.699118 0.300882 O\n0.300882 0.300882 0.699118 O\n0.699118 0.300882 0.699118 O\n0.300882 0.699118 0.300882 O\n0.300882 0.699118 0.699118 O\n0.699118 0.300882 0.300882 O\n0.550882 0.550882 0.949118 O\n0.949118 0.949118 0.550882 O\n0.550882 0.949118 0.550882 O\n0.949118 0.550882 0.949118 O\n0.949118 0.550882 0.550882 O\n0.550882 0.949118 0.949118 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Ca4 Sb4 O14",
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"energy": -150.24359314999998,
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"updated_at": "2021-11-28T01:36:35.646000Z",
"spacegroup": 227
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{
"id": "mp-1232083",
"created_at": "2022-09-04T14:44:25.615844Z",
"structure_string": "Dy4 Mg2 Se8\n1.0\n0.000000 5.851185 5.851185\n5.851185 0.000000 5.851185\n5.851185 5.851185 0.000000\nDy Mg Se\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.125000 0.625000 0.625000 Dy\n0.625000 0.625000 0.625000 Dy\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379537 0.379537 0.379537 Se\n0.861389 0.379537 0.379537 Se\n0.379537 0.861389 0.379537 Se\n0.379537 0.379537 0.861389 Se\n0.870463 0.870463 0.388611 Se\n0.870463 0.388611 0.870463 Se\n0.388611 0.870463 0.870463 Se\n0.870463 0.870463 0.870463 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Dy-Mg-Se",
"density": 5.51358328674698,
"density_atomic": 0.03494351195509812,
"volume": 400.6466212666256,
"volume_molar": 17.233931059185917,
"formula_full": "Dy4 Mg2 Se8",
"formula_reduced": "Dy2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -77.05091974999999,
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"band_gap": 1.2874,
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"total_magnetization": 2.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.520000Z",
"spacegroup": 227
},
{
"id": "mp-754446",
"created_at": "2022-09-04T14:44:25.984212Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 4.307101 4.307101\n4.307101 0.000000 4.307101\n4.307101 4.307101 0.000000\nLi Mn F\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.125000 0.625000 Li\n0.125000 0.625000 0.625000 Li\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.864553 0.864553 0.406340 F\n0.864553 0.406340 0.864553 F\n0.864553 0.864553 0.864553 F\n0.406340 0.864553 0.864553 F\n0.843660 0.385447 0.385447 F\n0.385447 0.385447 0.385447 F\n0.385447 0.843660 0.385447 F\n0.385447 0.385447 0.843660 F\n",
"nsites": 14,
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"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.009563097555036,
"density_atomic": 0.08760781971000609,
"volume": 159.80308660051034,
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"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.63450264,
"energy_per_atom": -5.973893045714285,
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"updated_at": "2021-11-28T01:36:33.799000Z",
"spacegroup": 227
},
{
"id": "mp-1029293",
"created_at": "2022-09-04T14:44:26.452597Z",
"structure_string": "Cs2 V2 N4\n1.0\n0.000000 4.201716 4.201716\n4.201716 0.000000 4.201716\n4.201716 4.201716 0.000000\nCs V N\n2 2 4\ndirect\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Cs\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.625000 0.625000 0.625000 N\n0.125000 0.625000 0.625000 N\n0.625000 0.125000 0.625000 N\n0.625000 0.625000 0.125000 N\n",
"nsites": 8,
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"elements": [
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"V",
"N"
],
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"density": 4.7426240942787246,
"density_atomic": 0.05392372781645319,
"volume": 148.35769565543728,
"volume_molar": 11.167886575828547,
"formula_full": "Cs2 V2 N4",
"formula_reduced": "CsVN2",
"formula_anonymous": "ABC2",
"energy": -60.63156543,
"energy_per_atom": -7.57894567875,
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"updated_at": "2021-11-28T01:36:35.673000Z",
"spacegroup": 227
},
{
"id": "mp-1208526",
"created_at": "2022-09-04T14:44:26.444231Z",
"structure_string": "Tb8 Mn2\n1.0\n0.000000 5.266168 5.266168\n5.266168 0.000000 5.266168\n5.266168 5.266168 0.000000\nTb Mn\n8 2\ndirect\n0.385952 0.385952 0.385952 Tb\n0.385952 0.385952 0.842143 Tb\n0.385952 0.842143 0.385952 Tb\n0.864048 0.864048 0.407857 Tb\n0.864048 0.864048 0.864048 Tb\n0.842143 0.385952 0.385952 Tb\n0.864048 0.407857 0.864048 Tb\n0.407857 0.864048 0.864048 Tb\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tb",
"Mn"
],
"chemical_system": "Mn-Tb",
"density": 7.852651919456043,
"density_atomic": 0.03423622525252001,
"volume": 292.088275685823,
"volume_molar": 17.589967105257116,
"formula_full": "Tb8 Mn2",
"formula_reduced": "Tb4Mn",
"formula_anonymous": "AB4",
"energy": -49.94881003,
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"updated_at": "2021-11-28T01:36:25.226000Z",
"spacegroup": 227
},
{
"id": "mp-1208307",
"created_at": "2022-09-04T14:44:27.155387Z",
"structure_string": "Ti8 Cr2\n1.0\n-4.462448 -4.462448 0.000000\n-4.462448 0.000000 -4.462448\n0.000000 -4.462448 -4.462448\nTi Cr\n8 2\ndirect\n0.607060 0.607060 0.607060 Ti\n0.178821 0.607060 0.607060 Ti\n0.607060 0.178821 0.607060 Ti\n0.571179 0.142940 0.142940 Ti\n0.142940 0.142940 0.142940 Ti\n0.607060 0.607060 0.178821 Ti\n0.142940 0.571179 0.142940 Ti\n0.142940 0.142940 0.571179 Ti\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cr\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ti",
"Cr"
],
"chemical_system": "Cr-Ti",
"density": 4.549508948926443,
"density_atomic": 0.056266577472372264,
"volume": 177.72540021489934,
"volume_molar": 10.702873767214582,
"formula_full": "Ti8 Cr2",
"formula_reduced": "Ti4Cr",
"formula_anonymous": "AB4",
"energy": -74.70536194,
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"updated_at": "2021-11-28T01:36:38.701000Z",
"spacegroup": 227
},
{
"id": "mp-1100189",
"created_at": "2022-09-04T14:44:27.215692Z",
"structure_string": "Ce34 Se68\n1.0\n-16.837823 -16.837823 0.000000\n-16.837823 0.000000 -16.837823\n-0.000000 -16.837823 -16.837823\nCe Se\n34 68\ndirect\n0.265078 0.994012 0.370484 Ce\n0.870484 0.370425 0.765078 Ce\n0.870425 0.370484 0.994012 Ce\n0.494013 0.765078 0.370425 Ce\n0.265078 0.370425 0.994012 Ce\n0.870484 0.994012 0.370425 Ce\n0.870425 0.765078 0.370484 Ce\n0.494013 0.370484 0.765078 Ce\n0.265078 0.370484 0.370425 Ce\n0.870484 0.765078 0.994012 Ce\n0.870425 0.994012 0.765078 Ce\n0.494013 0.370425 0.370484 Ce\n0.734922 0.005987 0.629516 Ce\n0.129516 0.629575 0.234922 Ce\n0.129575 0.629516 0.005987 Ce\n0.505988 0.234922 0.629575 Ce\n0.734922 0.629575 0.005987 Ce\n0.129516 0.005987 0.629575 Ce\n0.129575 0.234922 0.629516 Ce\n0.505988 0.629516 0.234922 Ce\n0.734922 0.629516 0.629575 Ce\n0.129516 0.234922 0.005987 Ce\n0.129575 0.005987 0.234922 Ce\n0.505988 0.629575 0.629516 Ce\n0.717174 0.848478 0.217174 Ce\n0.717174 0.217174 0.217174 Ce\n0.717174 0.217174 0.848478 Ce\n0.348478 0.217174 0.217174 Ce\n0.282826 0.151522 0.782826 Ce\n0.282826 0.782826 0.782826 Ce\n0.282826 0.782826 0.151522 Ce\n0.651522 0.782826 0.782826 Ce\n0.625000 0.125000 0.125000 Ce\n0.375000 0.875000 0.875000 Ce\n0.999827 0.000432 0.686939 Se\n0.186939 0.312802 0.499827 Se\n0.812802 0.686939 0.000432 Se\n0.500432 0.499827 0.312802 Se\n0.999827 0.312802 0.000432 Se\n0.186939 0.000432 0.312802 Se\n0.812802 0.499827 0.686939 Se\n0.500432 0.686939 0.499827 Se\n0.999827 0.686939 0.312802 Se\n0.186939 0.499827 0.000432 Se\n0.812802 0.000432 0.499827 Se\n0.500432 0.312802 0.686939 Se\n0.000173 0.999568 0.313061 Se\n0.813061 0.687198 0.500173 Se\n0.187198 0.313061 0.999568 Se\n0.499568 0.500173 0.687198 Se\n0.000173 0.687198 0.999568 Se\n0.813061 0.999568 0.687198 Se\n0.187198 0.500173 0.313061 Se\n0.499568 0.313061 0.500173 Se\n0.000173 0.313061 0.687198 Se\n0.813061 0.500173 0.999568 Se\n0.187198 0.999568 0.500173 Se\n0.499568 0.687198 0.313061 Se\n0.393468 0.705965 0.194590 Se\n0.694590 0.705977 0.893468 Se\n0.205977 0.194590 0.705965 Se\n0.205965 0.893468 0.705977 Se\n0.393468 0.705977 0.705965 Se\n0.694590 0.705965 0.705977 Se\n0.205977 0.893468 0.194590 Se\n0.205965 0.194590 0.893468 Se\n0.393468 0.194590 0.705977 Se\n0.694590 0.893468 0.705965 Se\n0.205977 0.705965 0.893468 Se\n0.205965 0.705977 0.194590 Se\n0.606532 0.294035 0.805410 Se\n0.305410 0.294023 0.106532 Se\n0.794023 0.805410 0.294035 Se\n0.794035 0.106532 0.294023 Se\n0.606532 0.294023 0.294035 Se\n0.305410 0.294035 0.294023 Se\n0.794023 0.106532 0.805410 Se\n0.794035 0.805410 0.106532 Se\n0.606532 0.805410 0.294023 Se\n0.305410 0.106532 0.294035 Se\n0.794023 0.294035 0.106532 Se\n0.794035 0.294023 0.805410 Se\n0.873162 0.876838 0.876838 Se\n0.376838 0.373162 0.373162 Se\n0.873162 0.373162 0.876838 Se\n0.376838 0.876838 0.373162 Se\n0.873162 0.876838 0.373162 Se\n0.376838 0.373162 0.876838 Se\n0.126838 0.123162 0.123162 Se\n0.623162 0.626838 0.626838 Se\n0.126838 0.626838 0.123162 Se\n0.623162 0.123162 0.626838 Se\n0.126838 0.123162 0.626838 Se\n0.623162 0.626838 0.123162 Se\n0.671047 0.986858 0.171047 Se\n0.671047 0.171047 0.171047 Se\n0.671047 0.171047 0.986858 Se\n0.486858 0.171047 0.171047 Se\n0.328953 0.013142 0.828953 Se\n0.328953 0.828953 0.828953 Se\n0.328953 0.828953 0.013142 Se\n0.513142 0.828953 0.828953 Se\n",
"nsites": 102,
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"elements": [
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"chemical_system": "Ce-Se",
"density": 1.762418022266607,
"density_atomic": 0.010683470532135175,
"volume": 9547.459291733967,
"volume_molar": 56.368768387443,
"formula_full": "Ce34 Se68",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -580.95556681,
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"updated_at": "2021-11-28T01:36:37.899000Z",
"spacegroup": 227
},
{
"id": "mp-559274",
"created_at": "2022-09-04T14:44:27.476932Z",
"structure_string": "Ba42 Ge4 O10\n1.0\n0.000000 10.649597 10.649597\n10.649597 0.000000 10.649597\n10.649597 10.649597 0.000000\nBa Ge O\n42 4 10\ndirect\n0.954221 0.397828 0.693729 Ba\n0.873862 0.126138 0.126138 Ba\n0.750000 0.750000 0.750000 Ba\n0.376138 0.123862 0.376138 Ba\n0.693729 0.397828 0.954221 Ba\n0.123862 0.376138 0.123862 Ba\n0.125000 0.625000 0.625000 Ba\n0.295779 0.852172 0.556271 Ba\n0.397828 0.693729 0.954221 Ba\n0.295779 0.295779 0.556271 Ba\n0.397828 0.954221 0.954221 Ba\n0.556271 0.852172 0.295779 Ba\n0.556271 0.295779 0.295779 Ba\n0.123862 0.123862 0.376138 Ba\n0.954221 0.397828 0.954221 Ba\n0.873862 0.126138 0.873862 Ba\n0.126138 0.126138 0.873862 Ba\n0.954221 0.954221 0.693729 Ba\n0.376138 0.376138 0.123862 Ba\n0.500000 0.500000 0.500000 Ba\n0.693729 0.954221 0.397828 Ba\n0.295779 0.556271 0.295779 Ba\n0.295779 0.852172 0.295779 Ba\n0.852172 0.295779 0.556271 Ba\n0.123862 0.376138 0.376138 Ba\n0.126138 0.873862 0.873862 Ba\n0.954221 0.693729 0.954221 Ba\n0.954221 0.954221 0.397828 Ba\n0.693729 0.954221 0.954221 Ba\n0.126138 0.873862 0.126138 Ba\n0.873862 0.873862 0.126138 Ba\n0.625000 0.625000 0.625000 Ba\n0.852172 0.556271 0.295779 Ba\n0.295779 0.556271 0.852172 Ba\n0.556271 0.295779 0.852172 Ba\n0.852172 0.295779 0.295779 Ba\n0.397828 0.954221 0.693729 Ba\n0.954221 0.693729 0.397828 Ba\n0.295779 0.295779 0.852172 Ba\n0.376138 0.123862 0.123862 Ba\n0.625000 0.625000 0.125000 Ba\n0.625000 0.125000 0.625000 Ba\n0.125000 0.625000 0.125000 Ge\n0.625000 0.125000 0.125000 Ge\n0.125000 0.125000 0.625000 Ge\n0.125000 0.125000 0.125000 Ge\n0.974330 0.341890 0.341890 O\n0.250000 0.250000 0.250000 O\n0.341890 0.341890 0.974330 O\n0.000000 0.000000 0.000000 O\n0.908110 0.275670 0.908110 O\n0.908110 0.908110 0.908110 O\n0.908110 0.908110 0.275670 O\n0.341890 0.974330 0.341890 O\n0.341890 0.341890 0.341890 O\n0.275670 0.908110 0.908110 O\n",
"nsites": 56,
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"elements": [
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"density": 4.274550118900239,
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"volume": 2415.6250047728045,
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"formula_full": "Ba42 Ge4 O10",
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"energy": -206.90248577,
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"spacegroup": 227
},
{
"id": "mp-1211511",
"created_at": "2022-09-04T14:44:27.572780Z",
"structure_string": "K4 Tl8\n1.0\n0.000000 6.232595 6.232595\n6.232595 0.000000 6.232595\n6.232595 6.232595 0.000000\nK Tl\n4 8\ndirect\n0.625000 0.625000 0.625000 K\n0.625000 0.625000 0.125000 K\n0.625000 0.125000 0.625000 K\n0.125000 0.625000 0.625000 K\n0.906650 0.906650 0.906650 Tl\n0.906650 0.906650 0.280051 Tl\n0.906650 0.280051 0.906650 Tl\n0.343350 0.343350 0.969949 Tl\n0.343350 0.343350 0.343350 Tl\n0.280051 0.906650 0.906650 Tl\n0.343350 0.969949 0.343350 Tl\n0.969949 0.343350 0.343350 Tl\n",
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"density": 6.14355003471966,
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"volume": 484.2133026058041,
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