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{
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{
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{
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"structure_string": "Al4 S6 O24\n1.0\n7.591506 -4.070878 0.000000\n7.591506 4.070878 0.000000\n5.408533 0.000000 6.704534\nAl S O\n4 6 24\ndirect\n0.144191 0.144191 0.144191 Al\n0.855809 0.855809 0.855809 Al\n0.351663 0.351663 0.351663 Al\n0.648337 0.648337 0.648337 Al\n0.539263 0.963321 0.248675 S\n0.248675 0.539263 0.963321 S\n0.963321 0.248674 0.539263 S\n0.751325 0.460737 0.036679 S\n0.460737 0.036679 0.751325 S\n0.036679 0.751325 0.460737 S\n0.187726 0.549251 0.470450 O\n0.470450 0.187726 0.549251 O\n0.549251 0.470450 0.187726 O\n0.812274 0.450749 0.529550 O\n0.529550 0.812274 0.450749 O\n0.450749 0.529550 0.812274 O\n0.106894 0.899342 0.266683 O\n0.266683 0.106894 0.899342 O\n0.899342 0.266683 0.106894 O\n0.893106 0.100658 0.733317 O\n0.209540 0.377138 0.991586 O\n0.377138 0.991586 0.209540 O\n0.991586 0.209540 0.377138 O\n0.790460 0.622862 0.008414 O\n0.622862 0.008414 0.790460 O\n0.008414 0.790460 0.622862 O\n0.232309 0.518941 0.153914 O\n0.518941 0.153914 0.232309 O\n0.153914 0.232309 0.518941 O\n0.767691 0.481059 0.846086 O\n0.481059 0.846086 0.767691 O\n0.846086 0.767691 0.481059 O\n0.100658 0.733317 0.893106 O\n0.733317 0.893106 0.100658 O\n",
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"formula_full": "Al4 S6 O24",
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{
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"structure_string": "Sr1 Zn1 Si1\n1.0\n2.135745 -3.699219 0.000000\n2.135745 3.699219 0.000000\n0.000000 0.000000 4.632195\nSr Zn Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sr\n0.000000 0.000000 0.500000 Zn\n0.666667 0.333333 0.500000 Si\n",
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{
"id": "mp-1187030",
"created_at": "2022-09-04T14:45:27.294481Z",
"structure_string": "Sn3 Ge1\n1.0\n-2.300885 2.300885 4.883406\n2.300885 -2.300885 4.883406\n2.300885 2.300885 -4.883406\nSn Ge\n3 1\ndirect\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Ge\n",
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{
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"created_at": "2022-09-04T14:45:27.315927Z",
"structure_string": "K8 Ni12 S8\n1.0\n11.968170 0.000000 0.000000\n5.984085 5.192267 0.000000\n5.984085 0.000000 10.802222\nK Ni S\n8 12 8\ndirect\n0.518784 0.256415 0.065091 K\n0.416125 0.743585 0.065091 K\n0.224800 0.256415 0.934909 K\n0.231215 0.243585 0.434909 K\n0.840290 0.743585 0.934909 K\n0.333875 0.756415 0.434909 K\n0.525200 0.243585 0.565091 K\n0.909710 0.756415 0.565091 K\n0.661947 0.278715 0.744181 Ni\n0.593872 0.721285 0.744181 Ni\n0.059338 0.278715 0.255819 Ni\n0.088053 0.221285 0.755819 Ni\n0.684843 0.721285 0.255819 Ni\n0.156128 0.778715 0.755819 Ni\n0.690662 0.221285 0.244181 Ni\n0.065157 0.778715 0.244181 Ni\n0.875000 0.250000 0.250000 Ni\n0.875000 0.750000 0.250000 Ni\n0.875000 0.250000 0.750000 Ni\n0.375000 0.750000 0.750000 Ni\n0.656601 0.552316 0.182371 S\n0.161028 0.447684 0.182371 S\n0.791083 0.552316 0.817629 S\n0.093399 0.947684 0.317629 S\n0.391288 0.447684 0.817629 S\n0.588972 0.052316 0.317629 S\n0.958917 0.947684 0.682371 S\n0.358712 0.052316 0.682371 S\n",
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{
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"structure_string": "Ba4 Y2 Tl2 Co4 O14\n1.0\n0.015377 3.951953 0.003570\n0.027636 0.017173 25.385533\n3.935080 0.014390 0.004030\nBa Y Tl Co O\n4 2 2 4 14\ndirect\n0.507247 0.103276 0.500885 Ba\n0.505928 0.604179 0.507931 Ba\n0.502687 0.395295 0.501402 Ba\n0.506326 0.896374 0.499179 Ba\n0.503185 0.249800 0.502506 Y\n0.504676 0.750472 0.503693 Y\n0.075893 0.999573 0.999205 Tl\n0.020113 0.499643 0.014011 Tl\n0.004847 0.680454 0.005200 Co\n0.003992 0.820471 0.001391 Co\n0.004331 0.180929 0.002259 Co\n0.002772 0.319647 0.002053 Co\n0.396897 0.999715 0.495271 O\n0.434200 0.499769 0.441217 O\n0.991247 0.083912 0.998231 O\n0.003785 0.600073 0.004696 O\n0.000919 0.400002 0.999872 O\n0.992585 0.914933 0.998361 O\n0.503827 0.189155 0.002599 O\n0.504180 0.698312 0.004486 O\n0.005605 0.189319 0.501619 O\n0.005737 0.698144 0.502421 O\n0.003768 0.302001 0.502704 O\n0.005865 0.810969 0.503686 O\n0.503323 0.302251 0.002917 O\n0.506063 0.811335 0.002198 O\n",
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{
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"chemical_system": "Ti-U",
"density": 12.36439449478891,
"density_atomic": 0.05208897467999435,
"volume": 38.395841198389604,
"volume_molar": 11.561258014765464,
"formula_full": "U1 Ti1",
"formula_reduced": "UTi",
"formula_anonymous": "AB",
"energy": -18.88842323,
"energy_per_atom": -9.444211615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.88842323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.893000Z",
"spacegroup": 187
},
{
"id": "mp-1218949",
"created_at": "2022-09-04T14:45:25.105373Z",
"structure_string": "Sr14 Hg51\n1.0\n7.086250 -12.273746 0.000000\n7.086250 12.273746 0.000000\n0.000000 0.000000 10.372580\nSr Hg\n14 51\ndirect\n0.798401 0.992284 0.500000 Sr\n0.193883 0.201599 0.500000 Sr\n0.007716 0.806117 0.500000 Sr\n0.865644 0.340266 0.500000 Sr\n0.474622 0.134356 0.500000 Sr\n0.659734 0.525378 0.500000 Sr\n0.448350 0.392934 0.000000 Sr\n0.944584 0.551650 0.000000 Sr\n0.607066 0.055416 0.000000 Sr\n0.216746 0.947960 0.000000 Sr\n0.731214 0.783254 0.000000 Sr\n0.052040 0.268786 0.000000 Sr\n0.333333 0.666667 0.691643 Sr\n0.333333 0.666667 0.308357 Sr\n0.825889 0.045714 0.852735 Hg\n0.219825 0.174111 0.852735 Hg\n0.954286 0.780175 0.852735 Hg\n0.838825 0.286379 0.853348 Hg\n0.447555 0.161175 0.853348 Hg\n0.713621 0.552445 0.853348 Hg\n0.838825 0.286379 0.146652 Hg\n0.447555 0.161175 0.146652 Hg\n0.713621 0.552445 0.146652 Hg\n0.825889 0.045714 0.147265 Hg\n0.219825 0.174111 0.147265 Hg\n0.954286 0.780175 0.147265 Hg\n0.389577 0.487619 0.500000 Hg\n0.098042 0.610423 0.500000 Hg\n0.512381 0.901958 0.500000 Hg\n0.276859 0.843339 0.500000 Hg\n0.566480 0.723141 0.500000 Hg\n0.156661 0.433520 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.666667 0.333333 0.000000 Hg\n0.438608 0.328040 0.664124 Hg\n0.889431 0.561392 0.664124 Hg\n0.671960 0.110569 0.664124 Hg\n0.226417 0.002620 0.663808 Hg\n0.776204 0.773583 0.663808 Hg\n0.997380 0.223796 0.663808 Hg\n0.226417 0.002620 0.336192 Hg\n0.776204 0.773583 0.336192 Hg\n0.997380 0.223796 0.336192 Hg\n0.438608 0.328040 0.335876 Hg\n0.889431 0.561392 0.335876 Hg\n0.671960 0.110569 0.335876 Hg\n0.527320 0.589658 0.771189 Hg\n0.062338 0.472680 0.771189 Hg\n0.410342 0.937662 0.771189 Hg\n0.141504 0.741190 0.776096 Hg\n0.599686 0.858496 0.776096 Hg\n0.258810 0.400314 0.776096 Hg\n0.141504 0.741190 0.223904 Hg\n0.599686 0.858496 0.223904 Hg\n0.258810 0.400314 0.223904 Hg\n0.527320 0.589658 0.228811 Hg\n0.062338 0.472680 0.228811 Hg\n0.410342 0.937662 0.228811 Hg\n0.000000 0.000000 0.688021 Hg\n0.666667 0.333333 0.692326 Hg\n0.666667 0.333333 0.307674 Hg\n0.000000 0.000000 0.311979 Hg\n0.461892 0.683509 0.000000 Hg\n0.221618 0.538108 0.000000 Hg\n0.316491 0.778382 0.000000 Hg\n",
"nsites": 65,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 10.543890856675631,
"density_atomic": 0.036024915135154593,
"volume": 1804.306818104627,
"volume_molar": 16.71659943515966,
"formula_full": "Sr14 Hg51",
"formula_reduced": "Sr14Hg51",
"formula_anonymous": "A14B51",
"energy": -62.3157323,
"energy_per_atom": -0.9587035738461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.3157323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.149000Z",
"spacegroup": 174
}
]
}