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{
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{
"id": "mp-1212739",
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"structure_string": "Eu1 Ga3 B4 O12\n1.0\n3.761785 -4.785544 0.000000\n3.761785 4.785544 0.000000\n-2.326131 0.000000 5.625084\nEu Ga B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Eu\n0.049705 0.950295 0.500000 Ga\n0.950295 0.500000 0.049705 Ga\n0.500000 0.049705 0.950295 Ga\n0.447889 0.552111 0.000000 B\n0.552111 0.000000 0.447889 B\n0.000000 0.447889 0.552111 B\n0.000000 0.000000 0.000000 B\n0.284929 0.522066 0.121867 O\n0.522066 0.121867 0.284929 O\n0.715071 0.878133 0.477934 O\n0.121867 0.284929 0.522066 O\n0.477934 0.715071 0.878133 O\n0.878133 0.477934 0.715071 O\n0.855019 0.144981 0.000000 O\n0.144981 0.000000 0.855019 O\n0.000000 0.855019 0.144981 O\n0.593057 0.406943 0.000000 O\n0.406943 0.000000 0.593057 O\n0.000000 0.593057 0.406943 O\n",
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"formula_full": "Eu1 Ga3 B4 O12",
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{
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"structure_string": "Te2 W4 Se2 S4\n1.0\n1.653229 -2.863477 0.000000\n1.653229 2.863477 0.000000\n0.000000 0.000000 39.077540\nTe W Se S\n2 4 2 4\ndirect\n0.666667 0.333333 0.419653 Te\n0.666667 0.333333 0.518080 Te\n0.333333 0.666667 0.093917 W\n0.333333 0.666667 0.468864 W\n0.666667 0.333333 0.281126 W\n0.666667 0.333333 0.659009 W\n0.333333 0.666667 0.702196 Se\n0.333333 0.666667 0.615791 Se\n0.333333 0.666667 0.320373 S\n0.666667 0.333333 0.054695 S\n0.666667 0.333333 0.133143 S\n0.333333 0.666667 0.241902 S\n",
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{
"id": "mp-1147549",
"created_at": "2022-09-04T14:47:07.236682Z",
"structure_string": "Ba4 Ca1 Bi3 O12\n1.0\n-4.380565 4.380565 4.380565\n4.380565 -4.380565 4.380565\n4.380565 4.380565 -4.380565\nBa Ca Bi O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n0.739824 0.000000 0.739824 O\n0.750000 0.250000 0.500000 O\n0.739824 0.739824 0.000000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.250000 0.750000 0.500000 O\n0.000000 0.739824 0.739824 O\n0.000000 0.260176 0.260176 O\n0.260176 0.000000 0.260176 O\n0.250000 0.500000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.260176 0.260176 0.000000 O\n",
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{
"id": "mp-1018628",
"created_at": "2022-09-04T14:47:07.241518Z",
"structure_string": "Sc1 Pt3 C1\n1.0\n4.247042 0.000000 0.000000\n0.000000 4.247042 0.000000\n0.000000 0.000000 4.247042\nSc Pt C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 C\n",
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{
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"structure_string": "Cs2 Na1 Ta1 F6\n1.0\n-3.101772 3.330843 4.491196\n3.101772 -3.330843 4.491196\n3.101772 3.330843 -4.491196\nCs Na Ta F\n2 1 1 6\ndirect\n0.743474 0.743474 0.000000 Cs\n0.256526 0.256526 0.000000 Cs\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Ta\n0.748258 0.786556 0.534815 F\n0.251742 0.786556 0.038298 F\n0.251742 0.213444 0.465185 F\n0.268027 0.768027 0.500000 F\n0.731973 0.231973 0.500000 F\n0.748258 0.213444 0.961702 F\n",
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{
"id": "mp-1185711",
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"structure_string": "Mg16 Al12 Sn1\n1.0\n7.416840 5.261601 0.000000\n-7.416840 5.261601 0.000000\n0.000000 5.145006 7.507455\nMg Al Sn\n16 12 1\ndirect\n0.340604 0.340604 0.665501 Mg\n0.999833 0.999833 0.000968 Mg\n0.998536 0.998536 0.345408 Mg\n0.312704 0.312704 0.289285 Mg\n0.397196 0.678376 0.002637 Mg\n0.286197 0.597739 0.400206 Mg\n0.686261 0.004569 0.600234 Mg\n0.653096 0.003631 0.994582 Mg\n0.319537 0.711985 0.683236 Mg\n0.998517 0.400974 0.317279 Mg\n0.400974 0.998517 0.317279 Mg\n0.711985 0.319537 0.683236 Mg\n0.003631 0.653096 0.994582 Mg\n0.004569 0.686261 0.600234 Mg\n0.597739 0.286197 0.400206 Mg\n0.678376 0.397196 0.002637 Mg\n0.632506 0.632506 0.176334 Al\n0.823534 0.823534 0.819499 Al\n0.177067 0.360394 0.008143 Al\n0.001677 0.186869 0.633454 Al\n0.634419 0.823603 0.354785 Al\n0.810057 0.180194 0.187981 Al\n0.997116 0.366247 0.818297 Al\n0.366247 0.997116 0.818297 Al\n0.180194 0.810057 0.187981 Al\n0.823603 0.634419 0.354785 Al\n0.186869 0.001677 0.633454 Al\n0.360394 0.177067 0.008143 Al\n0.616565 0.616565 0.701330 Sn\n",
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{
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"structure_string": "Y1 Mg6 Ti1 O8\n1.0\n8.907032 -0.000000 0.000000\n-0.000000 4.453395 0.000000\n0.000000 0.000000 4.453395\nY Mg Ti O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.264873 0.000000 0.500000 Mg\n0.735127 -0.000000 0.500000 Mg\n0.264873 0.500000 0.000000 Mg\n0.735127 0.500000 -0.000000 Mg\n0.500000 0.000000 0.000000 Ti\n0.254460 0.000000 -0.000000 O\n0.745540 -0.000000 0.000000 O\n0.251709 0.500000 0.500000 O\n0.748291 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"structure_string": "Sr2 Mg12 Nb2\n1.0\n5.187434 0.000000 0.000000\n0.000000 6.696625 0.000000\n0.000000 0.000000 11.333304\nSr Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.342196 Sr\n0.000000 0.000000 0.842196 Sr\n0.000000 0.274419 0.089965 Mg\n0.000000 0.725581 0.089965 Mg\n0.000000 0.500000 0.830444 Mg\n0.500000 0.269032 0.919274 Mg\n0.500000 0.730968 0.919274 Mg\n0.500000 0.500000 0.657870 Mg\n0.000000 0.774419 0.589965 Mg\n0.000000 0.225581 0.589965 Mg\n0.000000 0.000000 0.330444 Mg\n0.500000 0.769032 0.419274 Mg\n0.500000 0.230968 0.419274 Mg\n0.500000 0.000000 0.157870 Mg\n0.500000 0.500000 0.151012 Nb\n0.500000 0.000000 0.651012 Nb\n",
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"energy_per_atom": -2.39764879375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.3623807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8579802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.770000Z",
"spacegroup": 38
},
{
"id": "mp-861912",
"created_at": "2022-09-04T14:47:07.366833Z",
"structure_string": "Ta1 Ti1 Tc2\n1.0\n0.000000 3.151827 3.151827\n3.151827 0.000000 3.151827\n3.151827 3.151827 0.000000\nTa Ti Tc\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Ti",
"Tc"
],
"chemical_system": "Ta-Tc-Ti",
"density": 11.265013265433915,
"density_atomic": 0.06387676022191516,
"volume": 62.62058354405489,
"volume_molar": 9.427749214390955,
"formula_full": "Ta1 Ti1 Tc2",
"formula_reduced": "TaTiTc2",
"formula_anonymous": "ABC2",
"energy": -42.6091114,
"energy_per_atom": -10.65227785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.6091114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.105000Z",
"spacegroup": 225
}
]
}