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{
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{
"id": "mp-1183385",
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},
{
"id": "mp-1246443",
"created_at": "2022-09-04T14:40:24.896958Z",
"structure_string": "Mg2 Mn3 Ga1 S8\n1.0\n6.316351 -0.000124 3.647660\n2.105140 5.957402 3.647992\n-0.000556 0.000015 7.296281\nMg Mn Ga S\n2 3 1 8\ndirect\n0.874585 0.874786 0.874781 Mg\n0.125438 0.125226 0.125208 Mg\n0.500015 0.499948 0.000025 Mn\n0.999974 0.500001 0.500026 Mn\n0.500047 0.999993 0.499972 Mn\n0.499983 0.500030 0.499978 Ga\n0.738551 0.738603 0.738641 S\n0.260651 0.260777 0.714233 S\n0.260712 0.714281 0.260713 S\n0.714297 0.260717 0.260733 S\n0.739272 0.285721 0.739276 S\n0.285731 0.739285 0.739268 S\n0.261418 0.261380 0.261412 S\n0.739332 0.739249 0.285736 S\n",
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"density": 3.263837997425559,
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"volume": 274.56582138404224,
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"formula_full": "Mg2 Mn3 Ga1 S8",
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},
{
"id": "mp-571126",
"created_at": "2022-09-04T14:40:24.941565Z",
"structure_string": "Ti2 B1 Rh6\n1.0\n0.000000 3.957474 3.957474\n3.957474 0.000000 3.957474\n3.957474 3.957474 0.000000\nTi B Rh\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 B\n0.758119 0.758119 0.241881 Rh\n0.758119 0.241881 0.241881 Rh\n0.241881 0.758119 0.241881 Rh\n0.241881 0.241881 0.758119 Rh\n0.758119 0.241881 0.758119 Rh\n0.241881 0.758119 0.758119 Rh\n",
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"volume": 123.96075324302657,
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"formula_full": "Ti2 B1 Rh6",
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"energy": -72.72355702,
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{
"id": "mp-1209321",
"created_at": "2022-09-04T14:40:24.851298Z",
"structure_string": "Rb8 O16 F8\n1.0\n12.173260 0.000000 0.000000\n0.000000 12.173260 0.000000\n0.000000 0.000000 4.343088\nRb O F\n8 16 8\ndirect\n0.733842 0.766158 0.750781 Rb\n0.266158 0.233842 0.750781 Rb\n0.233842 0.733842 0.249219 Rb\n0.766158 0.266158 0.249219 Rb\n0.000000 0.500000 0.258885 Rb\n0.500000 0.000000 0.741115 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Rb\n0.294874 0.492579 0.381878 O\n0.705126 0.507421 0.381878 O\n0.507421 0.294874 0.618122 O\n0.205126 0.992579 0.618122 O\n0.492579 0.705126 0.618122 O\n0.794874 0.007421 0.618122 O\n0.992579 0.794874 0.381878 O\n0.007421 0.205126 0.381878 O\n0.215071 0.997864 0.331610 O\n0.784929 0.002136 0.331610 O\n0.002136 0.215071 0.668390 O\n0.284929 0.497864 0.668390 O\n0.997864 0.784929 0.668390 O\n0.715071 0.502136 0.668390 O\n0.497864 0.715071 0.331610 O\n0.502136 0.284929 0.331610 O\n0.169244 0.330756 0.237037 F\n0.830756 0.669244 0.237037 F\n0.669244 0.169244 0.762963 F\n0.330756 0.830756 0.762963 F\n0.620346 0.879654 0.227030 F\n0.379654 0.120346 0.227030 F\n0.120346 0.620346 0.772970 F\n0.879654 0.379654 0.772970 F\n",
"nsites": 32,
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"elements": [
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"chemical_system": "F-O-Rb",
"density": 2.816747705469705,
"density_atomic": 0.049720736528316246,
"volume": 643.5946495236614,
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"formula_full": "Rb8 O16 F8",
"formula_reduced": "RbO2F",
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"updated_at": "2021-11-28T01:34:54.885000Z",
"spacegroup": 113
},
{
"id": "mp-1222924",
"created_at": "2022-09-04T14:40:24.868871Z",
"structure_string": "La1 Ce1 Os4\n1.0\n0.000000 3.846616 3.846616\n3.846616 0.000000 3.846616\n3.846616 3.846616 0.000000\nLa Ce Os\n1 1 4\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Ce\n0.624770 0.624770 0.125691 Os\n0.624770 0.125691 0.624770 Os\n0.125691 0.624770 0.624770 Os\n0.624770 0.624770 0.624770 Os\n",
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"density": 15.170206679142733,
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"updated_at": "2021-11-28T01:34:49.048000Z",
"spacegroup": 216
},
{
"id": "mp-864886",
"created_at": "2022-09-04T14:40:24.880792Z",
"structure_string": "Dy2 Ni1 Ir1\n1.0\n0.000000 3.411852 3.411852\n3.411852 0.000000 3.411852\n3.411852 3.411852 0.000000\nDy Ni Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
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"elements": [
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"density": 12.039361945768077,
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{
"id": "mp-1337236",
"created_at": "2022-09-04T14:40:24.918976Z",
"structure_string": "Te6 O18\n1.0\n3.237213 -5.607017 0.000000\n3.237213 5.607017 0.000000\n0.000000 0.000000 11.346960\nTe O\n6 18\ndirect\n0.669490 0.000000 0.502421 Te\n0.669490 0.669490 0.002421 Te\n0.000000 0.330510 0.002421 Te\n0.000000 0.669490 0.502421 Te\n0.330510 0.330510 0.502421 Te\n0.330510 0.000000 0.002421 Te\n0.666667 0.333333 0.027291 O\n0.333333 0.666667 0.527291 O\n0.666667 0.333333 0.527291 O\n0.333333 0.666667 0.027291 O\n0.000000 0.000000 0.958351 O\n0.000000 0.000000 0.458351 O\n0.386216 0.000000 0.847110 O\n0.386216 0.386216 0.347110 O\n0.000000 0.613784 0.347110 O\n0.000000 0.386216 0.847110 O\n0.613784 0.613784 0.847110 O\n0.613784 0.000000 0.347110 O\n0.268644 0.000000 0.157136 O\n0.268644 0.268644 0.657136 O\n0.000000 0.731356 0.657136 O\n0.000000 0.268644 0.157136 O\n0.731356 0.731356 0.157136 O\n0.731356 0.000000 0.657136 O\n",
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"structure_string": "Eu3 B6 Rh8\n1.0\n0.000000 4.926227 8.594565\n2.782114 0.000000 8.594565\n2.782114 4.926227 0.000000\nEu B Rh\n3 6 8\ndirect\n0.316865 0.316865 0.683135 Eu\n0.500000 0.500000 0.500000 Eu\n0.683135 0.683135 0.316865 Eu\n0.834974 0.165026 0.834974 B\n0.668100 0.990285 0.009715 B\n0.990285 0.668100 0.331900 B\n0.009715 0.331900 0.668100 B\n0.331900 0.009715 0.990285 B\n0.165026 0.834974 0.165026 B\n0.915266 0.915266 0.584734 Rh\n0.084734 0.084734 0.415266 Rh\n0.750000 0.750000 0.750000 Rh\n0.087293 0.087293 0.912707 Rh\n0.912707 0.912707 0.087293 Rh\n0.415266 0.415266 0.084734 Rh\n0.584734 0.584734 0.915266 Rh\n0.250000 0.250000 0.250000 Rh\n",
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"density": 9.4733978036076,
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{
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"density": 10.418048687045193,
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{
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"structure_string": "Mn1 V3\n1.0\n0.000000 2.930862 2.930862\n2.930862 0.000000 2.930862\n2.930862 2.930862 0.000000\nMn V\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n",
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{
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"structure_string": "Li3 As1 F6\n1.0\n-2.662026 -4.358522 2.164820\n-3.168784 4.726501 -2.015934\n0.506077 3.022798 -6.632877\nLi As F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 As\n0.995682 0.429216 0.768583 F\n0.004318 0.570784 0.231417 F\n0.877991 0.866951 0.736912 F\n0.122009 0.133049 0.263088 F\n0.489456 0.883613 0.850772 F\n0.510544 0.116387 0.149228 F\n",
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"formula_reduced": "Li3AsF6",
"formula_anonymous": "AB3C6",
"energy": -49.10064249999999,
"energy_per_atom": -4.91006425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.3286425,
"band_gap": 3.8182,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.052000Z",
"spacegroup": 2
}
]
}