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{
"id": "mp-647275",
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},
{
"id": "mp-569337",
"created_at": "2022-09-04T14:46:41.670672Z",
"structure_string": "Na32 Si16 Te40\n1.0\n12.967561 0.000000 0.000000\n0.000000 14.248392 0.000000\n0.000000 0.550114 15.057978\nNa Si Te\n32 16 40\ndirect\n0.088984 0.803124 0.139282 Na\n0.122769 0.095139 0.048184 Na\n0.911016 0.196876 0.860718 Na\n0.877231 0.904861 0.951816 Na\n0.907239 0.507518 0.729632 Na\n0.878155 0.096927 0.559963 Na\n0.635223 0.577651 0.572424 Na\n0.588984 0.196876 0.360718 Na\n0.634948 0.382149 0.965968 Na\n0.407239 0.492482 0.770368 Na\n0.135223 0.422349 0.927576 Na\n0.411016 0.803124 0.639282 Na\n0.365052 0.617851 0.034032 Na\n0.121845 0.903073 0.440037 Na\n0.865052 0.382149 0.465968 Na\n0.843787 0.987278 0.234869 Na\n0.857229 0.710401 0.348143 Na\n0.621845 0.096927 0.059963 Na\n0.142771 0.289599 0.651857 Na\n0.378155 0.903073 0.940037 Na\n0.156213 0.012722 0.765131 Na\n0.364777 0.422349 0.427576 Na\n0.592761 0.507518 0.229632 Na\n0.656213 0.987278 0.734869 Na\n0.622769 0.904861 0.451816 Na\n0.357229 0.289599 0.151857 Na\n0.377231 0.095139 0.548184 Na\n0.092761 0.492482 0.270368 Na\n0.642771 0.710401 0.848143 Na\n0.864777 0.577651 0.072424 Na\n0.134948 0.617851 0.534032 Na\n0.343787 0.012722 0.265131 Na\n0.591477 0.277825 0.590850 Si\n0.340369 0.221257 0.913194 Si\n0.057865 0.175809 0.291034 Si\n0.807213 0.318843 0.213699 Si\n0.307213 0.681157 0.286301 Si\n0.408523 0.722175 0.409150 Si\n0.908523 0.277825 0.090850 Si\n0.091477 0.722175 0.909150 Si\n0.659631 0.778743 0.086806 Si\n0.159631 0.221257 0.413194 Si\n0.192787 0.681157 0.786301 Si\n0.557865 0.824191 0.208966 Si\n0.942135 0.824191 0.708966 Si\n0.442135 0.175809 0.791034 Si\n0.840369 0.778743 0.586806 Si\n0.692787 0.318843 0.713699 Si\n0.127645 0.103402 0.538906 Te\n0.622426 0.292124 0.170437 Te\n0.372355 0.103402 0.038906 Te\n0.595562 0.989983 0.247969 Te\n0.365194 0.807300 0.166001 Te\n0.408323 0.293795 0.659779 Te\n0.122426 0.707876 0.329563 Te\n0.841549 0.480964 0.265336 Te\n0.158451 0.519036 0.734664 Te\n0.128325 0.888419 0.949081 Te\n0.591677 0.706205 0.340221 Te\n0.627645 0.896598 0.961094 Te\n0.115321 0.384489 0.460436 Te\n0.872355 0.896598 0.461094 Te\n0.658340 0.786161 0.647377 Te\n0.634806 0.192700 0.833999 Te\n0.883891 0.390538 0.962158 Te\n0.384679 0.384489 0.960436 Te\n0.404438 0.010017 0.752031 Te\n0.841660 0.786161 0.147377 Te\n0.383891 0.609462 0.537842 Te\n0.884679 0.615511 0.539564 Te\n0.616109 0.390538 0.462158 Te\n0.658451 0.480964 0.765336 Te\n0.091677 0.293795 0.159779 Te\n0.134806 0.807300 0.666001 Te\n0.377574 0.707876 0.829563 Te\n0.371675 0.888419 0.449081 Te\n0.095562 0.010017 0.252031 Te\n0.341660 0.213839 0.352623 Te\n0.871675 0.111581 0.050919 Te\n0.628325 0.111581 0.550919 Te\n0.615321 0.615511 0.039564 Te\n0.116109 0.609462 0.037842 Te\n0.904438 0.989983 0.747969 Te\n0.865194 0.192700 0.333999 Te\n0.877574 0.292124 0.670437 Te\n0.341549 0.519036 0.234664 Te\n0.158340 0.213839 0.852623 Te\n0.908323 0.706205 0.840221 Te\n",
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"elements": [
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"formula_full": "Na32 Si16 Te40",
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{
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"structure_string": "Gd6 Ge26 Os8\n1.0\n9.081530 0.000000 0.000000\n0.000000 9.081530 0.000000\n0.000000 0.000000 9.081530\nGd Ge Os\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Gd\n0.500000 0.250000 0.000000 Gd\n0.750000 0.000000 0.500000 Gd\n0.000000 0.500000 0.250000 Gd\n0.500000 0.750000 0.000000 Gd\n0.250000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.803262 0.353727 0.500000 Ge\n0.646273 0.500000 0.803262 Ge\n0.500000 0.196738 0.646273 Ge\n0.196738 0.646273 0.500000 Ge\n0.353727 0.500000 0.196738 Ge\n0.500000 0.803262 0.353727 Ge\n0.803262 0.646273 0.500000 Ge\n0.646273 0.500000 0.196738 Ge\n0.196738 0.353727 0.500000 Ge\n0.353727 0.500000 0.803262 Ge\n0.500000 0.803262 0.646273 Ge\n0.500000 0.196738 0.353727 Ge\n0.303262 0.000000 0.853727 Ge\n0.146273 0.303262 0.000000 Ge\n0.000000 0.146273 0.696738 Ge\n0.696738 0.000000 0.146273 Ge\n0.853727 0.696738 0.000000 Ge\n0.000000 0.853727 0.303262 Ge\n0.303262 0.000000 0.146273 Ge\n0.146273 0.696738 0.000000 Ge\n0.696738 0.000000 0.853727 Ge\n0.853727 0.303262 0.000000 Ge\n0.000000 0.146273 0.303262 Ge\n0.000000 0.853727 0.696738 Ge\n0.750000 0.250000 0.750000 Os\n0.250000 0.750000 0.250000 Os\n0.750000 0.750000 0.250000 Os\n0.250000 0.250000 0.750000 Os\n0.250000 0.750000 0.750000 Os\n0.750000 0.250000 0.250000 Os\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
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{
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"structure_string": "Sr8 Fe8 F40\n1.0\n7.410207 0.000000 0.000000\n0.000000 7.158395 0.000000\n0.000000 1.406124 14.865247\nSr Fe F\n8 8 40\ndirect\n0.157925 0.999134 0.637533 Sr\n0.657925 0.000866 0.862467 Sr\n0.842075 0.000866 0.362467 Sr\n0.342075 0.999134 0.137533 Sr\n0.654346 0.314125 0.587084 Sr\n0.154346 0.685875 0.912916 Sr\n0.345654 0.685875 0.412916 Sr\n0.845654 0.314125 0.087084 Sr\n0.184239 0.188562 0.875258 Fe\n0.684239 0.811438 0.624742 Fe\n0.815761 0.811438 0.124742 Fe\n0.315761 0.188562 0.375258 Fe\n0.116635 0.493001 0.661333 Fe\n0.616635 0.506999 0.838667 Fe\n0.883365 0.506999 0.338667 Fe\n0.383365 0.493001 0.161333 Fe\n0.321873 0.043202 0.967189 F\n0.821873 0.956798 0.532811 F\n0.678127 0.956798 0.032811 F\n0.178127 0.043202 0.467189 F\n0.075520 0.346448 0.958770 F\n0.575520 0.653552 0.541230 F\n0.924480 0.653552 0.041230 F\n0.424480 0.346448 0.458770 F\n0.363739 0.394629 0.856077 F\n0.863739 0.605371 0.643923 F\n0.636261 0.605371 0.143923 F\n0.136261 0.394629 0.356077 F\n0.309558 0.033046 0.793755 F\n0.809558 0.966954 0.706245 F\n0.690442 0.966954 0.206245 F\n0.190442 0.033046 0.293755 F\n0.504592 0.299571 0.098576 F\n0.004592 0.700429 0.401424 F\n0.495408 0.700429 0.901424 F\n0.995408 0.299571 0.598576 F\n0.305951 0.680757 0.067570 F\n0.805951 0.319243 0.432430 F\n0.694049 0.319243 0.932430 F\n0.194049 0.680757 0.567570 F\n0.340568 0.687358 0.241694 F\n0.840568 0.312642 0.258306 F\n0.659432 0.312642 0.758306 F\n0.159432 0.687358 0.741694 F\n0.445642 0.319787 0.272058 F\n0.945642 0.680213 0.227942 F\n0.554358 0.680213 0.727942 F\n0.054358 0.319787 0.772058 F\n0.170847 0.345805 0.149009 F\n0.670847 0.654195 0.350991 F\n0.829153 0.654195 0.850991 F\n0.329153 0.345805 0.649009 F\n0.507692 0.001538 0.390014 F\n0.007692 0.998462 0.109986 F\n0.492308 0.998462 0.609986 F\n0.992308 0.001538 0.890014 F\n",
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{
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"structure_string": "Zn50 S50\n1.0\n13.581037 0.050392 0.460622\n0.038832 13.318602 -0.312198\n0.456497 -0.282759 13.252382\nZn S\n50 50\ndirect\n0.397645 0.017613 0.073406 Zn\n0.488381 0.306152 0.470371 Zn\n0.739230 0.003166 0.741900 Zn\n0.629447 0.065601 0.982198 Zn\n0.301911 0.295703 0.451046 Zn\n0.679653 0.691299 0.187934 Zn\n0.751323 0.119438 0.253749 Zn\n0.045898 0.124322 0.368167 Zn\n0.856243 0.643218 0.752734 Zn\n0.076285 0.958407 0.178086 Zn\n0.767361 0.223353 0.883363 Zn\n0.767671 0.542667 0.992343 Zn\n0.276846 0.620937 0.619535 Zn\n0.813727 0.871629 0.989923 Zn\n0.628774 0.785363 0.603008 Zn\n0.743506 0.331767 0.106985 Zn\n0.429723 0.581810 0.095809 Zn\n0.072884 0.961851 0.735122 Zn\n0.005407 0.383587 0.997913 Zn\n0.036196 0.671241 0.716061 Zn\n0.115425 0.694079 0.129455 Zn\n0.238798 0.859025 0.970148 Zn\n0.606301 0.274443 0.668593 Zn\n0.199704 0.999391 0.556664 Zn\n0.811133 0.561776 0.505686 Zn\n0.940500 0.783207 0.116287 Zn\n0.575977 0.345394 0.864576 Zn\n0.133511 0.348297 0.622646 Zn\n0.891446 0.209299 0.608578 Zn\n0.437731 0.264798 0.782723 Zn\n0.788181 0.316597 0.393218 Zn\n0.314662 0.011288 0.804684 Zn\n0.877149 0.041767 0.142294 Zn\n0.222923 0.145554 0.127348 Zn\n0.440046 0.659953 0.788530 Zn\n0.506018 0.886870 0.867094 Zn\n0.755132 0.971860 0.467600 Zn\n0.149379 0.535184 0.410935 Zn\n0.234993 0.520320 0.895352 Zn\n0.319251 0.034186 0.323475 Zn\n0.996548 0.651145 0.987202 Zn\n0.555031 0.930486 0.385656 Zn\n0.274415 0.341754 0.719993 Zn\n0.044948 0.793882 0.359616 Zn\n0.173298 0.823472 0.572119 Zn\n0.921488 0.527313 0.241933 Zn\n0.974819 0.493467 0.737625 Zn\n0.204902 0.455674 0.126155 Zn\n0.382714 0.218124 0.611096 Zn\n0.418333 0.718155 0.356162 Zn\n0.537790 0.933524 0.031534 S\n0.690676 0.285267 0.258476 S\n0.889847 0.457554 0.401423 S\n0.263786 0.033804 0.976483 S\n0.304172 0.581452 0.334266 S\n0.785285 0.025557 0.912104 S\n0.204230 0.842984 0.141015 S\n0.058826 0.637465 0.299398 S\n0.469263 0.086058 0.783144 S\n0.977326 0.327594 0.699940 S\n0.064403 0.517313 0.890299 S\n0.839478 0.691623 0.921609 S\n0.100192 0.808831 0.794698 S\n0.325412 0.354879 0.910620 S\n0.766610 0.671046 0.623898 S\n0.041749 0.419330 0.163032 S\n0.977855 0.934701 0.032484 S\n0.621800 0.240174 0.994995 S\n0.354383 0.821126 0.832580 S\n0.099758 0.247350 0.934355 S\n0.670099 0.817821 0.438135 S\n0.839428 0.366810 0.963059 S\n0.371278 0.137964 0.200387 S\n0.988264 0.941871 0.341126 S\n0.216031 0.290429 0.012826 S\n0.207308 0.118896 0.436764 S\n0.511783 0.686580 0.205278 S\n0.635085 0.357756 0.521151 S\n0.393738 0.456036 0.308872 S\n0.127981 0.650510 0.558436 S\n0.769235 0.541223 0.166350 S\n0.638228 0.867250 0.756177 S\n0.516668 0.654415 0.621694 S\n0.197381 0.080729 0.716516 S\n0.850870 0.941192 0.606027 S\n0.888611 0.179930 0.437515 S\n0.969633 0.037519 0.627749 S\n0.777164 0.827367 0.159995 S\n0.148916 0.369273 0.444962 S\n0.400092 0.717091 0.548059 S\n0.521757 0.618892 0.935030 S\n0.394332 0.894932 0.373689 S\n0.745784 0.182597 0.715943 S\n0.257477 0.603273 0.048850 S\n0.381801 0.418383 0.156646 S\n0.646354 0.073666 0.393341 S\n0.504131 0.092229 0.626008 S\n0.632598 0.513271 0.890346 S\n0.327851 0.530950 0.744811 S\n0.066149 0.135259 0.191847 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3818512427536533,
"density_atomic": 0.04178752122675067,
"volume": 2393.0589100361394,
"volume_molar": 14.411337603209809,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -333.21197957,
"energy_per_atom": -3.3321197956999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.06197957,
"band_gap": 0.8343999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:09.091000Z",
"spacegroup": 1
},
{
"id": "mp-764535",
"created_at": "2022-09-04T14:41:08.222805Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.265509 0.000000 0.000000\n-0.038600 9.163377 0.000000\n-2.558711 -4.468104 10.119455\nLi Fe B O\n3 8 8 24\ndirect\n0.822541 0.493203 0.342936 Li\n0.323331 0.989197 0.334303 Li\n0.603368 0.244961 0.834310 Li\n0.647533 0.646811 0.623806 Fe\n0.387376 0.067742 0.115823 Fe\n0.836544 0.846045 0.376678 Fe\n0.109109 0.440984 0.870057 Fe\n0.896380 0.569581 0.124613 Fe\n0.133956 0.146389 0.616952 Fe\n0.336380 0.345602 0.373738 Fe\n0.624196 0.931237 0.870492 Fe\n0.644855 0.319723 0.627438 B\n0.388407 0.398074 0.123878 B\n0.842651 0.183476 0.370141 B\n0.107724 0.114214 0.874197 B\n0.150095 0.810708 0.621815 B\n0.890580 0.899688 0.126031 B\n0.347480 0.682402 0.371943 B\n0.605492 0.597448 0.868862 B\n0.153706 0.934895 0.146585 O\n0.302295 0.288726 0.165548 O\n0.205476 0.477520 0.066490 O\n0.461812 0.815239 0.371259 O\n0.494808 0.578281 0.415490 O\n0.570314 0.145308 0.326936 O\n0.919634 0.327849 0.670845 O\n0.650375 0.433080 0.142105 O\n0.806590 0.783042 0.163569 O\n0.041698 0.928273 0.580829 O\n0.990304 0.689460 0.614644 O\n0.709696 0.981417 0.075223 O\n0.279234 0.026516 0.924052 O\n0.960391 0.312908 0.367512 O\n0.996871 0.081808 0.418732 O\n0.225514 0.219305 0.829226 O\n0.348250 0.589473 0.870479 O\n0.071570 0.644552 0.324563 O\n0.420942 0.818587 0.662665 O\n0.535401 0.422340 0.574966 O\n0.495257 0.209056 0.643223 O\n0.767501 0.496632 0.916447 O\n0.715532 0.693140 0.822411 O\n0.848731 0.107108 0.866399 O\n",
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"nelements": 4,
"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1902528350982147,
"density_atomic": 0.08806744928849311,
"volume": 488.26212576158235,
"volume_molar": 6.838100579332724,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.60442538,
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"formation_energy": null,
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"band_gap": 1.4546,
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"total_magnetization": 36.9691362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.738000Z",
"spacegroup": 1
}
]
}