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{
"id": "mp-1212899",
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{
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"formula_full": "Zr2 Zn40 Fe4",
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{
"id": "mp-1191706",
"created_at": "2022-09-04T14:47:55.728408Z",
"structure_string": "Zr16 Ir8\n1.0\n0.000000 6.274506 6.274506\n6.274506 0.000000 6.274506\n6.274506 6.274506 0.000000\nZr Ir\n16 8\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.812815 0.812815 0.187185 Zr\n0.187185 0.187185 0.812815 Zr\n0.812815 0.187185 0.812815 Zr\n0.187185 0.812815 0.187185 Zr\n0.187185 0.812815 0.812815 Zr\n0.812815 0.187185 0.187185 Zr\n0.437185 0.437185 0.062815 Zr\n0.062815 0.062815 0.437185 Zr\n0.437185 0.062815 0.437185 Zr\n0.062815 0.437185 0.062815 Zr\n0.062815 0.437185 0.437185 Zr\n0.437185 0.062815 0.062815 Zr\n0.793460 0.402180 0.402180 Ir\n0.402180 0.793460 0.402180 Ir\n0.402180 0.402180 0.793460 Ir\n0.402180 0.402180 0.402180 Ir\n0.456540 0.847820 0.847820 Ir\n0.847820 0.456540 0.847820 Ir\n0.847820 0.847820 0.456540 Ir\n0.847820 0.847820 0.847820 Ir\n",
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"formula_full": "Zr16 Ir8",
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{
"id": "mp-1210993",
"created_at": "2022-09-04T14:47:55.555753Z",
"structure_string": "Li4 In8\n1.0\n0.000000 5.301658 5.301658\n5.301658 0.000000 5.301658\n5.301658 5.301658 0.000000\nLi In\n4 8\ndirect\n0.125000 0.125000 0.625000 Li\n0.125000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.394667 0.394667 0.815998 In\n0.394667 0.394667 0.394667 In\n0.855333 0.434002 0.855333 In\n0.855333 0.855333 0.855333 In\n0.855333 0.855333 0.434002 In\n0.434002 0.855333 0.855333 In\n0.394667 0.815998 0.394667 In\n0.815998 0.394667 0.394667 In\n",
"nsites": 12,
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"elements": [
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"chemical_system": "In-Li",
"density": 5.272498769490544,
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"volume": 298.03352674617076,
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"formula_full": "Li4 In8",
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"spacegroup": 227
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{
"id": "mp-1071283",
"created_at": "2022-09-04T14:47:55.516380Z",
"structure_string": "Nb4 Fe2\n1.0\n0.000000 3.724181 3.724181\n3.724181 0.000000 3.724181\n3.724181 3.724181 0.000000\nNb Fe\n4 2\ndirect\n0.625000 0.625000 0.125000 Nb\n0.625000 0.125000 0.625000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.625000 0.625000 Nb\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "mp-1200116",
"created_at": "2022-09-04T14:47:55.311096Z",
"structure_string": "Pr2 Al40 Cr4\n1.0\n0.000000 7.262563 7.262563\n7.262563 0.000000 7.262563\n7.262563 7.262563 0.000000\nPr Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.862978 0.862978 0.137022 Al\n0.137022 0.137022 0.862978 Al\n0.862978 0.137022 0.862978 Al\n0.137022 0.862978 0.137022 Al\n0.137022 0.862978 0.862978 Al\n0.862978 0.137022 0.137022 Al\n0.387022 0.387022 0.112978 Al\n0.112978 0.112978 0.387022 Al\n0.387022 0.112978 0.387022 Al\n0.112978 0.387022 0.112978 Al\n0.112978 0.387022 0.387022 Al\n0.387022 0.112978 0.112978 Al\n0.568252 0.297269 0.297269 Al\n0.297269 0.568252 0.837209 Al\n0.297269 0.837209 0.568252 Al\n0.837209 0.297269 0.297269 Al\n0.297269 0.297269 0.568252 Al\n0.568252 0.837209 0.297269 Al\n0.837209 0.568252 0.297269 Al\n0.297269 0.297269 0.837209 Al\n0.297269 0.568252 0.297269 Al\n0.837209 0.297269 0.568252 Al\n0.568252 0.297269 0.837209 Al\n0.297269 0.837209 0.297269 Al\n0.681748 0.952731 0.952731 Al\n0.952731 0.681748 0.412791 Al\n0.952731 0.412791 0.681748 Al\n0.412791 0.952731 0.952731 Al\n0.952731 0.952731 0.681748 Al\n0.681748 0.412791 0.952731 Al\n0.412791 0.681748 0.952731 Al\n0.952731 0.952731 0.412791 Al\n0.952731 0.681748 0.952731 Al\n0.412791 0.952731 0.681748 Al\n0.681748 0.952731 0.412791 Al\n0.952731 0.412791 0.952731 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
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{
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"structure_string": "Y2 Fe4\n1.0\n0.000000 3.645931 3.645931\n3.645931 0.000000 3.645931\n3.645931 3.645931 0.000000\nY Fe\n2 4\ndirect\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Y\n0.625000 0.625000 0.125000 Fe\n0.625000 0.125000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.625000 0.625000 Fe\n",
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{
"id": "mp-1104560",
"created_at": "2022-09-04T14:47:46.855180Z",
"structure_string": "Dy4 Cd2 Te8\n1.0\n0.000000 6.320657 6.320657\n6.320657 0.000000 6.320657\n6.320657 6.320657 0.000000\nDy Cd Te\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Dy\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.625000 0.625000 0.625000 Dy\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.857334 0.380889 0.380889 Te\n0.380889 0.857334 0.380889 Te\n0.380889 0.380889 0.857334 Te\n0.380889 0.380889 0.380889 Te\n0.392666 0.869111 0.869111 Te\n0.869111 0.392666 0.869111 Te\n0.869111 0.869111 0.392666 Te\n0.869111 0.869111 0.869111 Te\n",
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{
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{
"id": "mp-1203280",
"created_at": "2022-09-04T14:47:46.152088Z",
"structure_string": "U2 Zn40 Ir4\n1.0\n0.000000 7.142305 7.142305\n7.142305 0.000000 7.142305\n7.142305 7.142305 0.000000\nU Zn Ir\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.861012 0.861012 0.138988 Zn\n0.138988 0.138988 0.861012 Zn\n0.861012 0.138988 0.861012 Zn\n0.138988 0.861012 0.138988 Zn\n0.138988 0.861012 0.861012 Zn\n0.861012 0.138988 0.138988 Zn\n0.388988 0.388988 0.111012 Zn\n0.111012 0.111012 0.388988 Zn\n0.388988 0.111012 0.388988 Zn\n0.111012 0.388988 0.111012 Zn\n0.111012 0.388988 0.388988 Zn\n0.388988 0.111012 0.111012 Zn\n0.568210 0.303310 0.303310 Zn\n0.303310 0.568210 0.825170 Zn\n0.303310 0.825170 0.568210 Zn\n0.825170 0.303310 0.303310 Zn\n0.303310 0.303310 0.568210 Zn\n0.568210 0.825170 0.303310 Zn\n0.825170 0.568210 0.303310 Zn\n0.303310 0.303310 0.825170 Zn\n0.303310 0.568210 0.303310 Zn\n0.825170 0.303310 0.568210 Zn\n0.568210 0.303310 0.825170 Zn\n0.303310 0.825170 0.303310 Zn\n0.681790 0.946690 0.946690 Zn\n0.946690 0.681790 0.424830 Zn\n0.946690 0.424830 0.681790 Zn\n0.424830 0.946690 0.946690 Zn\n0.946690 0.946690 0.681790 Zn\n0.681790 0.424830 0.946690 Zn\n0.424830 0.681790 0.946690 Zn\n0.946690 0.946690 0.424830 Zn\n0.946690 0.681790 0.946690 Zn\n0.424830 0.946690 0.681790 Zn\n0.681790 0.946690 0.424830 Zn\n0.946690 0.424830 0.946690 Zn\n0.625000 0.125000 0.125000 Ir\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.125000 0.125000 0.125000 Ir\n",
"nsites": 46,
"nelements": 3,
"elements": [
"U",
"Zn",
"Ir"
],
"chemical_system": "Ir-U-Zn",
"density": 8.799051827738596,
"density_atomic": 0.06312663793576655,
"volume": 728.6939635024842,
"volume_molar": 9.539777432987528,
"formula_full": "U2 Zn40 Ir4",
"formula_reduced": "U(Zn10Ir)2",
"formula_anonymous": "AB2C20",
"energy": -115.56971822,
"energy_per_atom": -2.512385178695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.56971822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.122000Z",
"spacegroup": 227
},
{
"id": "mp-1443666",
"created_at": "2022-09-04T14:47:46.178200Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n0.000000 5.179177 5.179177\n5.179177 0.000000 5.179177\n5.179177 5.179177 0.000000\nMg Ti S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.365725 0.365725 0.365725 S\n0.347175 0.884275 0.884275 S\n0.884275 0.884275 0.347175 S\n0.884275 0.347175 0.884275 S\n0.365725 0.365725 0.902825 S\n0.365725 0.902825 0.365725 S\n0.884275 0.884275 0.884275 S\n0.902825 0.365725 0.365725 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"S"
],
"chemical_system": "Mg-S-Ti",
"density": 2.967849046501479,
"density_atomic": 0.05038668421156794,
"volume": 277.85118665907044,
"volume_molar": 11.951849688528261,
"formula_full": "Mg2 Ti4 S8",
"formula_reduced": "Mg(TiS2)2",
"formula_anonymous": "AB2C4",
"energy": -90.35749857,
"energy_per_atom": -6.454107040714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.33349857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1863483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.427000Z",
"spacegroup": 227
},
{
"id": "mp-842",
"created_at": "2022-09-04T14:47:45.264356Z",
"structure_string": "Ca2 Pt4\n1.0\n0.000000 3.862111 3.862111\n3.862111 0.000000 3.862111\n3.862111 3.862111 0.000000\nCa Pt\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Ca\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Pt"
],
"chemical_system": "Ca-Pt",
"density": 12.401998775107955,
"density_atomic": 0.052077124962131745,
"volume": 115.21373356080896,
"volume_molar": 11.563888683138794,
"formula_full": "Ca2 Pt4",
"formula_reduced": "CaPt2",
"formula_anonymous": "AB2",
"energy": -33.88724167,
"energy_per_atom": -5.647873611666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.88724167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0308787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.389000Z",
"spacegroup": 227
}
]
}