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{
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{
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{
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{
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{
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"structure_string": "Ca4 Cr8 P8 O36\n1.0\n6.446340 0.000000 0.000000\n0.000000 7.447416 0.000000\n0.000000 0.000000 14.318778\nCa Cr P O\n4 8 8 36\ndirect\n0.750000 0.892293 0.779625 Ca\n0.750000 0.607707 0.279625 Ca\n0.250000 0.392293 0.720375 Ca\n0.250000 0.107707 0.220375 Ca\n0.750000 0.351044 0.878278 Cr\n0.250000 0.648956 0.121722 Cr\n0.250000 0.851044 0.621722 Cr\n0.750000 0.148956 0.378278 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.360291 0.934467 P\n0.750000 0.639709 0.065533 P\n0.750000 0.860291 0.565533 P\n0.250000 0.139709 0.434467 P\n0.750000 0.391176 0.691080 P\n0.750000 0.108824 0.191080 P\n0.250000 0.891176 0.808920 P\n0.250000 0.608824 0.308920 P\n0.052236 0.604009 0.370398 O\n0.552236 0.395991 0.629602 O\n0.947764 0.104009 0.129602 O\n0.447764 0.895991 0.870398 O\n0.947764 0.395991 0.629602 O\n0.447764 0.604009 0.370398 O\n0.052236 0.895991 0.870398 O\n0.552236 0.104009 0.129602 O\n0.250000 0.330265 0.482944 O\n0.750000 0.669736 0.517056 O\n0.750000 0.830264 0.017056 O\n0.250000 0.169735 0.982944 O\n0.750000 0.124295 0.943932 O\n0.250000 0.875705 0.056068 O\n0.250000 0.624295 0.556068 O\n0.750000 0.375705 0.443932 O\n0.750000 0.217451 0.752134 O\n0.250000 0.782549 0.247866 O\n0.250000 0.717451 0.747866 O\n0.750000 0.282549 0.252134 O\n0.438014 0.132803 0.367068 O\n0.938014 0.867197 0.632932 O\n0.561986 0.632803 0.132932 O\n0.061986 0.367197 0.867068 O\n0.561986 0.867197 0.632932 O\n0.061986 0.132803 0.367068 O\n0.438014 0.367197 0.867068 O\n0.938014 0.632803 0.132932 O\n0.750000 0.496890 0.991917 O\n0.250000 0.043123 0.733826 O\n0.250000 0.456877 0.233826 O\n0.750000 0.543123 0.766174 O\n0.750000 0.003110 0.491917 O\n0.250000 0.996890 0.508083 O\n0.250000 0.503110 0.008083 O\n0.750000 0.956877 0.266174 O\n",
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"structure_string": "Mn2 V16 O48\n1.0\n0.000000 -8.023470 0.000000\n-11.756118 0.000000 0.207847\n-0.047230 0.000000 -10.694933\nMn V O\n2 16 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.539558 0.642414 0.915040 V\n0.460442 0.357586 0.084960 V\n0.039558 0.357586 0.584960 V\n0.960442 0.642414 0.415040 V\n0.970951 0.662350 0.974850 V\n0.029049 0.337650 0.025150 V\n0.470951 0.337650 0.525150 V\n0.529049 0.662350 0.474850 V\n0.724129 0.356487 0.798948 V\n0.275871 0.643513 0.201052 V\n0.224129 0.643513 0.701052 V\n0.775871 0.356487 0.298948 V\n0.839168 0.647481 0.687605 V\n0.160832 0.352519 0.312395 V\n0.339168 0.352519 0.812395 V\n0.660832 0.647481 0.187605 V\n0.287121 0.991170 0.490626 O\n0.712879 0.008830 0.509374 O\n0.787121 0.008830 0.009374 O\n0.212879 0.991170 0.990626 O\n0.538732 0.387692 0.917386 O\n0.461268 0.612308 0.082614 O\n0.038732 0.612308 0.582614 O\n0.961268 0.387692 0.417386 O\n0.519874 0.376822 0.688127 O\n0.480126 0.623178 0.311873 O\n0.019874 0.623178 0.811873 O\n0.980126 0.376822 0.188127 O\n0.879928 0.396275 0.923913 O\n0.120072 0.603725 0.076087 O\n0.379928 0.603725 0.576087 O\n0.620072 0.396275 0.423913 O\n0.240179 0.778677 0.705512 O\n0.759821 0.221323 0.294488 O\n0.740179 0.221323 0.794488 O\n0.259821 0.778677 0.205512 O\n0.522051 0.994231 0.659354 O\n0.477949 0.005769 0.340646 O\n0.022051 0.005769 0.840646 O\n0.977949 0.994231 0.159354 O\n0.741012 0.623052 0.524853 O\n0.258988 0.376948 0.475147 O\n0.241012 0.376948 0.975147 O\n0.758988 0.623052 0.024853 O\n0.853860 0.405909 0.667593 O\n0.146140 0.594091 0.332407 O\n0.353860 0.594091 0.832407 O\n0.646140 0.405909 0.167593 O\n0.818624 0.782166 0.703315 O\n0.181376 0.217834 0.296685 O\n0.318624 0.217834 0.796685 O\n0.681376 0.782166 0.203315 O\n0.538660 0.777425 0.901614 O\n0.461340 0.222575 0.098386 O\n0.038660 0.222575 0.598386 O\n0.961340 0.777425 0.401614 O\n0.983442 0.799302 0.987286 O\n0.016558 0.200698 0.012714 O\n0.483442 0.200698 0.512714 O\n0.516558 0.799302 0.487286 O\n0.685592 0.587034 0.790045 O\n0.314408 0.412966 0.209955 O\n0.185592 0.412966 0.709955 O\n0.814408 0.587034 0.290045 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-V",
"density": 2.7864108595635204,
"density_atomic": 0.06541928464194224,
"volume": 1008.8768221975549,
"volume_molar": 9.205451867841163,
"formula_full": "Mn2 V16 O48",
"formula_reduced": "MnV8O24",
"formula_anonymous": "AB8C24",
"energy": -525.38075905,
"energy_per_atom": -7.9603145310606065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.86875905,
"band_gap": 0.44,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0020203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.205000Z",
"spacegroup": 14
},
{
"id": "mp-1096685",
"created_at": "2022-09-04T14:46:20.972558Z",
"structure_string": "Nb2 Co1 Tc1\n1.0\n-4.344574 5.180875 7.236935\n4.344574 -5.180875 7.236935\n4.344574 5.180875 -7.236935\nNb Co Tc\n2 1 1\ndirect\n0.000000 0.246972 0.246971 Nb\n0.000000 0.753028 0.753028 Nb\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"Co",
"Tc"
],
"chemical_system": "Co-Nb-Tc",
"density": 0.8734870271322025,
"density_atomic": 0.006138962989356822,
"volume": 651.5758454538393,
"volume_molar": 98.09703642847566,
"formula_full": "Nb2 Co1 Tc1",
"formula_reduced": "Nb2CoTc",
"formula_anonymous": "ABC2",
"energy": -22.19776831,
"energy_per_atom": -5.5494420775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.19776831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3223188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.020000Z",
"spacegroup": 71
}
]
}