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{
"id": "mp-1022073",
"created_at": "2022-09-04T14:44:11.200795Z",
"structure_string": "Mg12 Co2 Ni2\n1.0\n4.638017 0.000000 0.000000\n0.000000 6.069318 0.000000\n0.000000 0.000000 10.099924\nMg Co Ni\n12 2 2\ndirect\n0.500000 0.249405 0.584217 Mg\n0.500000 0.750595 0.584217 Mg\n0.000000 0.251197 0.408732 Mg\n0.000000 0.748803 0.408732 Mg\n0.000000 0.000000 0.675077 Mg\n0.000000 0.000000 0.174587 Mg\n0.500000 0.749405 0.084217 Mg\n0.500000 0.250595 0.084217 Mg\n0.000000 0.751197 0.908732 Mg\n0.000000 0.248803 0.908732 Mg\n0.000000 0.500000 0.175077 Mg\n0.000000 0.500000 0.674587 Mg\n0.500000 0.000000 0.832055 Co\n0.500000 0.500000 0.332055 Co\n0.500000 0.000000 0.332389 Ni\n0.500000 0.500000 0.832389 Ni\n",
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{
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"formula_full": "Li14 Fe2 O8 F4",
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{
"id": "mp-1235100",
"created_at": "2022-09-04T14:44:11.205742Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.767205 4.662450 3.051411\n0.190731 4.934958 -3.181085\n-4.939469 -0.131899 -3.094510\nLi Mn O F\n1 6 5 7\ndirect\n0.023625 0.979390 0.480493 Li\n0.820878 0.628994 0.688832 Mn\n0.662304 0.321738 0.336312 Mn\n0.341365 0.688016 0.640936 Mn\n0.161215 0.354569 0.281878 Mn\n0.498122 0.991442 0.040919 Mn\n0.982434 0.001023 0.998513 Mn\n0.626765 0.559802 0.539054 O\n0.950176 0.227471 0.218332 O\n0.692651 0.089725 0.123192 O\n0.040841 0.769298 0.780235 O\n0.318791 0.971371 0.360098 O\n0.660519 0.013400 0.682286 F\n0.343826 0.391715 0.929193 F\n0.290119 0.926446 0.914505 F\n0.368397 0.417034 0.423440 F\n0.637186 0.623415 0.036739 F\n0.997078 0.276365 0.668933 F\n0.009631 0.716704 0.324861 F\n",
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"formula_full": "Li1 Mn6 O5 F7",
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{
"id": "mp-1184085",
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"structure_string": "Er2 Ag1 Pt1\n1.0\n0.000000 3.519784 3.519784\n3.519784 0.000000 3.519784\n3.519784 3.519784 0.000000\nEr Ag Pt\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1521009",
"created_at": "2022-09-04T14:44:12.735366Z",
"structure_string": "Na1 Ce1 Zr1 Nb1 O6\n1.0\n0.000000 -4.107343 -4.107343\n4.107343 0.000000 -4.107343\n4.107343 -4.107343 0.000000\nNa Ce Zr Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n0.754492 0.245508 0.245508 O\n0.245508 0.754492 0.754492 O\n0.754492 0.245508 0.754492 O\n0.245508 0.754492 0.245508 O\n0.754492 0.754492 0.245508 O\n0.245508 0.245508 0.754492 O\n",
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],
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"formula_full": "Na1 Ce1 Zr1 Nb1 O6",
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},
{
"id": "mp-1022353",
"created_at": "2022-09-04T14:44:11.211967Z",
"structure_string": "Li2 Mg12 Fe2\n1.0\n4.881847 0.000000 0.000000\n0.000000 6.321503 0.000000\n0.000000 0.000000 10.531940\nLi Mg Fe\n2 12 2\ndirect\n0.500000 0.500000 0.835263 Li\n0.500000 0.000000 0.335263 Li\n0.500000 0.250894 0.084840 Mg\n0.500000 0.749106 0.084840 Mg\n0.000000 0.240510 0.909956 Mg\n0.000000 0.759490 0.909956 Mg\n0.000000 0.500000 0.172185 Mg\n0.000000 0.500000 0.667954 Mg\n0.500000 0.750894 0.584840 Mg\n0.500000 0.249106 0.584840 Mg\n0.000000 0.740510 0.409956 Mg\n0.000000 0.259490 0.409956 Mg\n0.000000 0.000000 0.672185 Mg\n0.000000 0.000000 0.167954 Mg\n0.500000 0.500000 0.335009 Fe\n0.500000 0.000000 0.835009 Fe\n",
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"formula_full": "Li2 Mg12 Fe2",
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{
"id": "mp-1222809",
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"structure_string": "La1 Th3 Ru8\n1.0\n8.987855 -2.729842 0.000000\n8.987855 2.729842 0.000000\n8.158732 0.000000 4.654962\nLa Th Ru\n1 3 8\ndirect\n0.124802 0.124802 0.124802 La\n0.624948 0.624948 0.624948 Th\n0.001377 0.001377 0.001377 Th\n0.498871 0.498871 0.498871 Th\n0.562288 0.562288 0.060529 Ru\n0.062561 0.062561 0.564719 Ru\n0.562288 0.060529 0.562288 Ru\n0.062561 0.564719 0.062561 Ru\n0.812549 0.812549 0.812549 Ru\n0.312508 0.312508 0.312508 Ru\n0.060529 0.562288 0.562288 Ru\n0.564719 0.062561 0.062561 Ru\n",
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{
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"structure_string": "Al12 Fe6 O24\n1.0\n2.912565 -5.044710 0.000000\n2.912565 5.044710 0.000000\n0.000000 0.000000 14.316964\nAl Fe O\n12 6 24\ndirect\n0.830014 0.169986 0.168324 Al\n0.661953 0.830977 0.498666 Al\n0.339973 0.169986 0.168324 Al\n0.000000 0.000000 0.333469 Al\n0.830014 0.660027 0.168324 Al\n0.169023 0.830977 0.498666 Al\n0.497118 0.994237 0.831494 Al\n0.333333 0.666667 0.664601 Al\n0.169023 0.338047 0.498666 Al\n0.497118 0.502882 0.831494 Al\n0.005763 0.502882 0.831494 Al\n0.000000 0.000000 0.955312 Al\n0.333333 0.666667 0.043274 Fe\n0.666667 0.333333 0.002237 Fe\n0.666667 0.333333 0.376605 Fe\n0.000000 0.000000 0.707867 Fe\n0.333333 0.666667 0.287643 Fe\n0.666667 0.333333 0.625689 Fe\n0.510658 0.489342 0.100889 O\n0.666667 0.333333 0.238285 O\n0.978683 0.489342 0.100889 O\n0.510658 0.021317 0.100889 O\n0.854220 0.145780 0.422955 O\n0.142728 0.285457 0.245290 O\n0.714543 0.857272 0.245290 O\n0.000000 0.000000 0.568002 O\n0.291560 0.145780 0.422955 O\n0.000000 0.000000 0.084008 O\n0.854220 0.708440 0.422955 O\n0.142728 0.857272 0.245290 O\n0.187989 0.812011 0.753370 O\n0.477694 0.955388 0.577308 O\n0.044612 0.522306 0.577308 O\n0.333333 0.666667 0.901195 O\n0.624022 0.812011 0.753370 O\n0.333333 0.666667 0.431193 O\n0.187989 0.375978 0.753370 O\n0.477694 0.522306 0.577308 O\n0.832433 0.664867 0.905872 O\n0.335133 0.167567 0.905872 O\n0.666667 0.333333 0.770406 O\n0.832433 0.167567 0.905872 O\n",
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{
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{
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"structure_string": "Zr18 Co5 Sn4\n1.0\n3.349441 0.000000 0.000000\n0.000000 8.013171 0.000000\n0.000000 4.002659 20.817269\nZr Co Sn\n18 5 4\ndirect\n0.000000 0.757349 0.000690 Zr\n0.000000 0.422301 0.664588 Zr\n0.000000 0.089018 0.331516 Zr\n0.000000 0.746252 0.748004 Zr\n0.000000 0.412452 0.414304 Zr\n0.000000 0.077473 0.083393 Zr\n0.000000 0.162937 0.920467 Zr\n0.000000 0.831154 0.584760 Zr\n0.000000 0.499747 0.252788 Zr\n0.500000 0.062594 0.665717 Zr\n0.500000 0.739347 0.348728 Zr\n0.500000 0.404681 0.015950 Zr\n0.500000 0.867458 0.868580 Zr\n0.500000 0.568176 0.520215 Zr\n0.500000 0.236430 0.188196 Zr\n0.500000 0.403921 0.798521 Zr\n0.500000 0.026872 0.462266 Zr\n0.500000 0.691354 0.130812 Zr\n0.500000 0.001550 0.001473 Co\n0.500000 0.665631 0.664863 Co\n0.500000 0.333508 0.333413 Co\n0.000000 0.778119 0.445278 Co\n0.000000 0.444071 0.110652 Co\n0.000000 0.548904 0.893565 Sn\n0.000000 0.227766 0.551031 Sn\n0.000000 0.889240 0.222467 Sn\n0.000000 0.111394 0.777763 Sn\n",
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{
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"structure_string": "Zr1 Ti2 O1\n1.0\n2.340333 -4.228141 0.000000\n2.340333 4.228141 0.000000\n0.000000 0.000000 3.032517\nZr Ti O\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.671315 0.328685 0.500000 Ti\n0.328685 0.671315 0.500000 Ti\n0.500000 0.500000 0.000000 O\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.98514768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.880000Z",
"spacegroup": 65
},
{
"id": "mp-1094653",
"created_at": "2022-09-04T14:44:11.820140Z",
"structure_string": "Mg4 Ga2\n1.0\n1.550659 -2.685819 0.000000\n1.550659 2.685819 0.000000\n0.000000 0.000000 15.096911\nMg Ga\n4 2\ndirect\n0.333333 0.666667 0.089222 Mg\n0.333333 0.666667 0.410778 Mg\n0.666667 0.333333 0.589222 Mg\n0.666667 0.333333 0.910778 Mg\n0.666667 0.333333 0.250000 Ga\n0.333333 0.666667 0.750000 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 3.1251713318087635,
"density_atomic": 0.04771337242976915,
"volume": 125.75090995363183,
"volume_molar": 12.621494673980933,
"formula_full": "Mg4 Ga2",
"formula_reduced": "Mg2Ga",
"formula_anonymous": "AB2",
"energy": -12.77755753,
"energy_per_atom": -2.1295929216666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.77755753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0274135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.511000Z",
"spacegroup": 194
}
]
}