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{
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{
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{
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"created_at": "2022-09-04T14:48:06.100719Z",
"structure_string": "Ti10 Fe2 Sb4\n1.0\n-5.226327 5.226327 2.571797\n5.226327 -5.226327 2.571797\n5.226327 5.226327 -2.571797\nTi Fe Sb\n10 2 4\ndirect\n0.568967 0.698640 0.267607 Ti\n0.431033 0.301360 0.732393 Ti\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.698640 0.431033 0.129673 Ti\n0.301360 0.568967 0.870327 Ti\n0.931033 0.198640 0.129673 Ti\n0.198640 0.068967 0.267607 Ti\n0.068967 0.801360 0.870327 Ti\n0.801360 0.931033 0.732393 Ti\n0.750000 0.750000 0.000000 Fe\n0.250000 0.250000 0.000000 Fe\n0.335837 0.835837 0.171674 Sb\n0.164163 0.335837 0.500000 Sb\n0.664163 0.164163 0.828326 Sb\n0.835837 0.664163 0.500000 Sb\n",
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{
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"structure_string": "Y2 Ta6 O18\n1.0\n8.270696 0.125376 8.496987\n5.449937 4.035813 5.676229\n-2.892593 -0.032023 8.379491\nY Ta O\n2 6 18\ndirect\n0.315179 0.047039 0.007424 Y\n0.684821 0.952961 0.992576 Y\n0.074117 0.520904 0.256744 Ta\n0.249140 0.516291 0.736287 Ta\n0.417303 0.500037 0.248053 Ta\n0.750860 0.483709 0.263713 Ta\n0.582697 0.499963 0.751947 Ta\n0.925883 0.479096 0.743256 Ta\n0.096801 0.005008 0.233033 O\n0.171914 0.484647 0.999612 O\n0.000000 0.500000 0.500000 O\n0.431024 0.001548 0.209370 O\n0.072965 0.494463 0.790630 O\n0.265549 0.485262 0.234661 O\n0.500000 0.500000 0.000000 O\n0.336747 0.491955 0.497804 O\n0.748980 0.001830 0.234661 O\n0.431643 0.466548 0.766967 O\n0.568357 0.533452 0.233033 O\n0.251020 0.998170 0.765339 O\n0.828086 0.515353 0.000388 O\n0.663253 0.508045 0.502196 O\n0.734451 0.514738 0.765339 O\n0.927035 0.505537 0.209370 O\n0.568976 0.998452 0.790630 O\n0.903199 0.994992 0.766967 O\n",
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{
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"created_at": "2022-09-04T14:48:06.109708Z",
"structure_string": "In18 Cu8 Se32\n1.0\n11.850994 0.000000 0.000000\n0.000000 11.850994 0.000000\n0.000000 0.000000 11.850994\nIn Cu Se\n18 8 32\ndirect\n0.239507 0.500000 0.500000 In\n0.230806 0.000000 0.500000 In\n0.769194 0.500000 0.000000 In\n0.500000 0.000000 0.769194 In\n0.000000 0.769194 0.500000 In\n0.500000 0.000000 0.230806 In\n0.000000 0.230806 0.500000 In\n0.500000 0.230806 0.000000 In\n0.500000 0.769194 0.000000 In\n0.000000 0.500000 0.769194 In\n0.000000 0.500000 0.230806 In\n0.769194 0.000000 0.500000 In\n0.230806 0.500000 0.000000 In\n0.500000 0.239507 0.500000 In\n0.500000 0.760493 0.500000 In\n0.500000 0.500000 0.760493 In\n0.500000 0.500000 0.239507 In\n0.760493 0.500000 0.500000 In\n0.229486 0.229486 0.229486 Cu\n0.770514 0.229486 0.770514 Cu\n0.770514 0.770514 0.229486 Cu\n0.229486 0.770514 0.770514 Cu\n0.757493 0.757493 0.757493 Cu\n0.242507 0.757493 0.242507 Cu\n0.242507 0.242507 0.757493 Cu\n0.757493 0.242507 0.242507 Cu\n0.881503 0.649168 0.881503 Se\n0.881503 0.881503 0.649168 Se\n0.118497 0.350832 0.881503 Se\n0.350832 0.118497 0.881503 Se\n0.118497 0.649168 0.118497 Se\n0.649168 0.118497 0.118497 Se\n0.881503 0.118497 0.350832 Se\n0.118497 0.881503 0.350832 Se\n0.649168 0.881503 0.881503 Se\n0.350832 0.881503 0.118497 Se\n0.881503 0.350832 0.118497 Se\n0.120140 0.879860 0.879860 Se\n0.118497 0.118497 0.649168 Se\n0.638639 0.638639 0.130955 Se\n0.361361 0.869045 0.638639 Se\n0.869045 0.361361 0.638639 Se\n0.361361 0.130955 0.361361 Se\n0.130955 0.361361 0.361361 Se\n0.120140 0.120140 0.120140 Se\n0.879860 0.120140 0.879860 Se\n0.879860 0.879860 0.120140 Se\n0.635217 0.364783 0.364783 Se\n0.635217 0.635217 0.635217 Se\n0.364783 0.635217 0.364783 Se\n0.364783 0.364783 0.635217 Se\n0.361361 0.638639 0.869045 Se\n0.361361 0.361361 0.130955 Se\n0.638639 0.130955 0.638639 Se\n0.638639 0.869045 0.361361 Se\n0.869045 0.638639 0.361361 Se\n0.130955 0.638639 0.638639 Se\n0.638639 0.361361 0.869045 Se\n",
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{
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"structure_string": "Pr1 Fe4 As12\n1.0\n-4.191111 4.191111 4.191111\n4.191111 -4.191111 4.191111\n4.191111 4.191111 -4.191111\nPr Fe As\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.342681 0.185988 0.843307 As\n0.657319 0.814012 0.156693 As\n0.657319 0.500626 0.843307 As\n0.342681 0.499374 0.156693 As\n0.185988 0.843307 0.342681 As\n0.814012 0.156693 0.657319 As\n0.500626 0.843307 0.657319 As\n0.499374 0.156693 0.342681 As\n0.843307 0.342681 0.185988 As\n0.156693 0.657319 0.814012 As\n0.843307 0.657319 0.500626 As\n0.156693 0.342681 0.499374 As\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Fe",
"As"
],
"chemical_system": "As-Fe-Pr",
"density": 7.124005049681074,
"density_atomic": 0.05772998447593824,
"volume": 294.47435599234524,
"volume_molar": 10.431564835272075,
"formula_full": "Pr1 Fe4 As12",
"formula_reduced": "Pr(FeAs3)4",
"formula_anonymous": "AB4C12",
"energy": -100.93574062,
"energy_per_atom": -5.937396507058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.93574062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.791803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.285000Z",
"spacegroup": 204
},
{
"id": "mp-976881",
"created_at": "2022-09-04T14:48:06.080791Z",
"structure_string": "Ni6 S2\n1.0\n2.542964 -4.404542 0.000000\n2.542964 4.404542 0.000000\n0.000000 0.000000 4.015917\nNi S\n6 2\ndirect\n0.166858 0.333716 0.250000 Ni\n0.666284 0.833142 0.250000 Ni\n0.166858 0.833142 0.250000 Ni\n0.833142 0.666284 0.750000 Ni\n0.333716 0.166858 0.750000 Ni\n0.833142 0.166858 0.750000 Ni\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ni",
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],
"chemical_system": "Ni-S",
"density": 7.684043267514061,
"density_atomic": 0.08892713390247088,
"volume": 89.96129357743438,
"volume_molar": 6.7719946609374215,
"formula_full": "Ni6 S2",
"formula_reduced": "Ni3S",
"formula_anonymous": "AB3",
"energy": -42.84696286,
"energy_per_atom": -5.3558703575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.84096286,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.956322,
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"updated_at": "2021-11-28T01:38:23.007000Z",
"spacegroup": 194
},
{
"id": "mp-725644",
"created_at": "2022-09-04T14:48:06.091205Z",
"structure_string": "As2 Pb4 Cl4 O6\n1.0\n5.702944 0.000000 0.000000\n0.000000 6.910647 0.000000\n0.000000 0.058275 9.115516\nAs Pb Cl O\n2 4 4 6\ndirect\n0.250000 0.733394 0.286294 As\n0.750000 0.266606 0.713706 As\n0.250000 0.293340 0.449510 Pb\n0.750000 0.706660 0.550490 Pb\n0.250000 0.577588 0.858162 Pb\n0.750000 0.422412 0.141838 Pb\n0.250000 0.270766 0.100255 Cl\n0.750000 0.729234 0.899745 Cl\n0.250000 0.891368 0.639205 Cl\n0.750000 0.108632 0.360795 Cl\n0.250000 0.728324 0.099157 O\n0.750000 0.271676 0.900843 O\n0.486557 0.586425 0.351285 O\n0.986557 0.413575 0.648715 O\n0.513443 0.413575 0.648715 O\n0.013443 0.586425 0.351285 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"As",
"Pb",
"Cl",
"O"
],
"chemical_system": "As-Cl-O-Pb",
"density": 5.622699286401808,
"density_atomic": 0.04453699473526414,
"volume": 359.25190047300816,
"volume_molar": 13.521659455912285,
"formula_full": "As2 Pb4 Cl4 O6",
"formula_reduced": "AsPb2Cl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -85.21719032,
"energy_per_atom": -5.326074395,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -78.63919032,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0006831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.368000Z",
"spacegroup": 11
}
]
}