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{
"id": "mp-1208002",
"created_at": "2022-09-04T14:42:43.130525Z",
"structure_string": "Tm8 Ir2\n1.0\n-5.365442 -5.365442 0.000000\n-5.365442 0.000000 -5.365442\n0.000000 -5.365442 -5.365442\nTm Ir\n8 2\ndirect\n0.611538 0.611538 0.611538 Tm\n0.165387 0.611538 0.611538 Tm\n0.611538 0.165387 0.611538 Tm\n0.584613 0.138462 0.138462 Tm\n0.138462 0.138462 0.138462 Tm\n0.611538 0.611538 0.165387 Tm\n0.138462 0.584613 0.138462 Tm\n0.138462 0.138462 0.584613 Tm\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "Nb16 Zn8 C6\n1.0\n0.000000 6.005786 6.005786\n6.005786 0.000000 6.005786\n6.005786 6.005786 0.000000\nNb Zn C\n16 8 6\ndirect\n0.439457 0.439457 0.060543 Nb\n0.439457 0.060543 0.060543 Nb\n0.060543 0.060543 0.439457 Nb\n0.189457 0.189457 0.810543 Nb\n0.060543 0.439457 0.060543 Nb\n0.810543 0.189457 0.189457 Nb\n0.625000 0.625000 0.625000 Nb\n0.189457 0.810543 0.189457 Nb\n0.125000 0.625000 0.625000 Nb\n0.810543 0.189457 0.810543 Nb\n0.439457 0.060543 0.439457 Nb\n0.060543 0.439457 0.439457 Nb\n0.189457 0.810543 0.810543 Nb\n0.625000 0.125000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.810543 0.810543 0.189457 Nb\n0.837222 0.837222 0.488333 Zn\n0.761667 0.412778 0.412778 Zn\n0.837222 0.488333 0.837222 Zn\n0.412778 0.412778 0.412778 Zn\n0.837222 0.837222 0.837222 Zn\n0.412778 0.761667 0.412778 Zn\n0.488333 0.837222 0.837222 Zn\n0.412778 0.412778 0.761667 Zn\n0.125000 0.625000 0.125000 C\n0.250000 0.250000 0.250000 C\n0.000000 0.000000 0.000000 C\n0.125000 0.125000 0.125000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.125000 0.625000 C\n",
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"density": 7.979148210148252,
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"volume": 433.25098158806094,
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"formula_full": "Nb16 Zn8 C6",
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"energy": -230.96549864,
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"spacegroup": 227
},
{
"id": "mp-1255912",
"created_at": "2022-09-04T14:42:43.813438Z",
"structure_string": "Mn4 Al4 O14\n1.0\n0.000000 4.699673 4.699673\n4.699673 0.000000 4.699673\n4.699673 4.699673 0.000000\nMn Al O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.279051 0.279051 0.720949 O\n0.529051 0.529051 0.970949 O\n0.720949 0.279051 0.720949 O\n0.720949 0.279051 0.279051 O\n0.279051 0.720949 0.720949 O\n0.279051 0.720949 0.279051 O\n0.720949 0.720949 0.279051 O\n0.970949 0.529051 0.529051 O\n0.529051 0.970949 0.970949 O\n0.970949 0.970949 0.529051 O\n0.970949 0.529051 0.970949 O\n0.529051 0.970949 0.529051 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Al-Mn-O",
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"density_atomic": 0.10597166597925216,
"volume": 207.60266243532783,
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"formula_full": "Mn4 Al4 O14",
"formula_reduced": "Mn2Al2O7",
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"spacegroup": 227
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{
"id": "mp-11383",
"created_at": "2022-09-04T14:42:44.102894Z",
"structure_string": "Np2 Fe4\n1.0\n0.000000 3.421353 3.421353\n3.421353 0.000000 3.421353\n3.421353 3.421353 0.000000\nNp Fe\n2 4\ndirect\n0.750000 0.750000 0.750000 Np\n0.500000 0.500000 0.500000 Np\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n",
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"density": 14.45755771758278,
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"formula_full": "Np2 Fe4",
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"spacegroup": 227
},
{
"id": "mp-756362",
"created_at": "2022-09-04T14:42:45.518358Z",
"structure_string": "Li4 Cr4 O8\n1.0\n2.953356 5.129190 0.009768\n-2.953364 1.718934 4.832575\n5.918675 -0.006907 0.009769\nLi Cr O\n4 4 8\ndirect\n0.499953 0.499955 0.500041 Li\n0.999902 0.500043 0.000081 Li\n0.500022 0.999951 0.499972 Li\n0.499986 0.500027 0.000083 Li\n0.500034 0.000022 0.999975 Cr\n0.000054 0.000313 0.500326 Cr\n0.000475 0.999681 0.999630 Cr\n0.999687 0.500004 0.499818 Cr\n0.243255 0.241141 0.484444 O\n0.772287 0.243258 0.484391 O\n0.243310 0.772267 0.015682 O\n0.758918 0.756693 0.984334 O\n0.241098 0.243341 0.015517 O\n0.756689 0.227698 0.984485 O\n0.227721 0.756639 0.515581 O\n0.756610 0.758966 0.515642 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-Li-O",
"density": 4.111590520886858,
"density_atomic": 0.10891441937812944,
"volume": 146.90433178045183,
"volume_molar": 5.52924102647264,
"formula_full": "Li4 Cr4 O8",
"formula_reduced": "LiCrO2",
"formula_anonymous": "ABC2",
"energy": -124.34462839,
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"updated_at": "2021-11-28T01:36:06.014000Z",
"spacegroup": 227
},
{
"id": "mp-1349",
"created_at": "2022-09-04T14:42:44.652681Z",
"structure_string": "Sr2 Pt4\n1.0\n0.000000 3.946545 3.946545\n3.946545 0.000000 3.946545\n3.946545 3.946545 0.000000\nSr Pt\n2 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n",
"nsites": 6,
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"elements": [
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"density": 12.907233236122485,
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"volume": 122.93659300000765,
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"formula_full": "Sr2 Pt4",
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"updated_at": "2021-11-28T01:35:58.180000Z",
"spacegroup": 227
},
{
"id": "mp-1214815",
"created_at": "2022-09-04T14:42:44.969368Z",
"structure_string": "Co2 N8 F24\n1.0\n0.000000 11.875759 11.875759\n11.875759 0.000000 11.875759\n11.875759 11.875759 0.000000\nCo N F\n2 8 24\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n0.374194 0.374194 0.374194 N\n0.374194 0.374194 0.877418 N\n0.374194 0.877418 0.374194 N\n0.875806 0.875806 0.372582 N\n0.875806 0.875806 0.875806 N\n0.877418 0.374194 0.374194 N\n0.875806 0.372582 0.875806 N\n0.372582 0.875806 0.875806 N\n0.923446 0.315462 0.315462 F\n0.315462 0.923446 0.445629 F\n0.315462 0.445629 0.923446 F\n0.315462 0.923446 0.315462 F\n0.326554 0.934538 0.804371 F\n0.326554 0.934538 0.934538 F\n0.445629 0.315462 0.315462 F\n0.445629 0.315462 0.923446 F\n0.934538 0.326554 0.934538 F\n0.934538 0.326554 0.804371 F\n0.923446 0.315462 0.445629 F\n0.934538 0.804371 0.934538 F\n0.934538 0.804371 0.326554 F\n0.315462 0.445629 0.315462 F\n0.804371 0.934538 0.326554 F\n0.804371 0.934538 0.934538 F\n0.315462 0.315462 0.923446 F\n0.445629 0.923446 0.315462 F\n0.315462 0.315462 0.445629 F\n0.923446 0.445629 0.315462 F\n0.804371 0.326554 0.934538 F\n0.934538 0.934538 0.326554 F\n0.326554 0.804371 0.934538 F\n0.934538 0.934538 0.804371 F\n",
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"volume": 3349.763319952896,
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"formula_full": "Co2 N8 F24",
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{
"id": "mp-1210799",
"created_at": "2022-09-04T14:42:45.142208Z",
"structure_string": "Li8 Cd4\n1.0\n0.000000 5.045580 5.045580\n5.045580 0.000000 5.045580\n5.045580 5.045580 0.000000\nLi Cd\n8 4\ndirect\n0.398384 0.398384 0.398384 Li\n0.398384 0.398384 0.804849 Li\n0.398384 0.804849 0.398384 Li\n0.851616 0.851616 0.445151 Li\n0.851616 0.851616 0.851616 Li\n0.804849 0.398384 0.398384 Li\n0.851616 0.445151 0.851616 Li\n0.445151 0.851616 0.851616 Li\n0.125000 0.125000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.625000 0.125000 Cd\n0.625000 0.125000 0.125000 Cd\n",
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"volume": 256.89951548021827,
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"formula_full": "Li8 Cd4",
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{
"id": "mp-1209804",
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"structure_string": "Pr8 Fe2\n1.0\n-5.537157 -5.537157 0.000000\n-5.537157 0.000000 -5.537157\n0.000000 -5.537157 -5.537157\nPr Fe\n8 2\ndirect\n0.616637 0.616637 0.616637 Pr\n0.150089 0.616637 0.616637 Pr\n0.616637 0.150089 0.616637 Pr\n0.599911 0.133363 0.133363 Pr\n0.133363 0.133363 0.133363 Pr\n0.616637 0.616637 0.150089 Pr\n0.133363 0.599911 0.133363 Pr\n0.133363 0.133363 0.599911 Pr\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n",
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"formula_full": "Pr8 Fe2",
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{
"id": "mp-726085",
"created_at": "2022-09-04T14:42:45.534400Z",
"structure_string": "Sb4 O12\n1.0\n0.000000 5.226990 5.226990\n5.226990 0.000000 5.226990\n5.226990 5.226990 0.000000\nSb O\n4 12\ndirect\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\n0.697460 0.697460 0.302540 O\n0.302540 0.302540 0.697460 O\n0.697460 0.302540 0.697460 O\n0.302540 0.697460 0.302540 O\n0.302540 0.697460 0.697460 O\n0.697460 0.302540 0.302540 O\n0.552540 0.552540 0.947460 O\n0.947460 0.947460 0.552540 O\n0.552540 0.947460 0.552540 O\n0.947460 0.552540 0.947460 O\n0.947460 0.552540 0.552540 O\n0.552540 0.947460 0.947460 O\n",
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{
"id": "mp-22127",
"created_at": "2022-09-04T14:42:45.774732Z",
"structure_string": "Yb4 Ge4 O14\n1.0\n0.000000 5.000134 5.000134\n5.000134 0.000000 5.000134\n5.000134 5.000134 0.000000\nYb Ge O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Yb\n0.125000 0.625000 0.125000 Yb\n0.625000 0.125000 0.125000 Yb\n0.125000 0.125000 0.125000 Yb\n0.625000 0.625000 0.125000 Ge\n0.625000 0.125000 0.625000 Ge\n0.125000 0.625000 0.625000 Ge\n0.625000 0.625000 0.625000 Ge\n0.549556 0.950444 0.549556 O\n0.299556 0.700444 0.299556 O\n0.549556 0.549556 0.950444 O\n0.950444 0.549556 0.549556 O\n0.549556 0.950444 0.950444 O\n0.950444 0.950444 0.549556 O\n0.700444 0.700444 0.299556 O\n0.299556 0.299556 0.700444 O\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.950444 0.549556 0.950444 O\n0.700444 0.299556 0.299556 O\n0.299556 0.700444 0.700444 O\n0.700444 0.299556 0.700444 O\n",
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"formula_full": "Yb4 Ge4 O14",
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"total_magnetization": 0.02795,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.096000Z",
"spacegroup": 227
},
{
"id": "mp-641683",
"created_at": "2022-09-04T14:42:46.099411Z",
"structure_string": "Eu4 Ir4 O14\n1.0\n0.000000 5.233224 5.233224\n5.233224 0.000000 5.233224\n5.233224 5.233224 0.000000\nEu Ir O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Eu\n0.125000 0.625000 0.625000 Eu\n0.625000 0.125000 0.625000 Eu\n0.625000 0.625000 0.125000 Eu\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.125000 0.625000 0.125000 Ir\n0.500000 0.500000 0.500000 O\n0.202823 0.797177 0.202823 O\n0.047177 0.452823 0.047177 O\n0.202824 0.202824 0.797177 O\n0.797177 0.797177 0.202823 O\n0.047177 0.452824 0.452823 O\n0.452824 0.047177 0.047176 O\n0.797177 0.202823 0.202823 O\n0.452823 0.452823 0.047177 O\n0.202823 0.797177 0.797176 O\n0.750000 0.750000 0.750000 O\n0.452824 0.047177 0.452823 O\n0.047177 0.047177 0.452823 O\n0.797177 0.202824 0.797177 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Eu",
"Ir",
"O"
],
"chemical_system": "Eu-Ir-O",
"density": 9.273107745344195,
"density_atomic": 0.07675111826091804,
"volume": 286.6407747338645,
"volume_molar": 7.846323150012652,
"formula_full": "Eu4 Ir4 O14",
"formula_reduced": "Eu2Ir2O7",
"formula_anonymous": "A2B2C7",
"energy": -194.48378113,
"energy_per_atom": -8.840171869545456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.86578113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.7289546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.387000Z",
"spacegroup": 227
}
]
}