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{
"id": "mp-1181682",
"created_at": "2022-09-04T14:44:19.127580Z",
"structure_string": "Ce1 Fe4 Sb12\n1.0\n-4.578128 4.578128 4.578128\n4.578128 -4.578128 4.578128\n4.578128 4.578128 -4.578128\nCe Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.163081 0.829398 0.666318 Sb\n0.836919 0.170602 0.333682 Sb\n0.163081 0.496763 0.333682 Sb\n0.836919 0.503237 0.666318 Sb\n0.666318 0.163081 0.829398 Sb\n0.333682 0.836919 0.170602 Sb\n0.333682 0.163081 0.496763 Sb\n0.666318 0.836919 0.503237 Sb\n0.829398 0.666318 0.163081 Sb\n0.170602 0.333682 0.836919 Sb\n0.496763 0.333682 0.163081 Sb\n0.503237 0.666318 0.836919 Sb\n",
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"elements": [
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"formula_full": "Ce1 Fe4 Sb12",
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},
{
"id": "mp-14011",
"created_at": "2022-09-04T14:44:18.823456Z",
"structure_string": "Al8 P24 O72\n1.0\n-6.963329 6.963329 6.963329\n6.963329 -6.963329 6.963329\n6.963329 6.963329 -6.963329\nAl P O\n8 24 72\ndirect\n0.500000 0.000000 0.211674 Al\n0.711674 0.500000 0.000000 Al\n0.000000 0.711674 0.500000 Al\n0.788326 0.788326 0.788326 Al\n0.000000 0.211674 0.500000 Al\n0.288326 0.288326 0.288326 Al\n0.211674 0.500000 0.000000 Al\n0.500000 0.000000 0.711674 Al\n0.048926 0.331370 0.119636 P\n0.217556 0.788266 0.168630 P\n0.570710 0.282444 0.451074 P\n0.929290 0.380364 0.711734 P\n0.380364 0.711734 0.929290 P\n0.168630 0.217556 0.788266 P\n0.119636 0.048926 0.331370 P\n0.331370 0.119636 0.048926 P\n0.282444 0.451074 0.570710 P\n0.619636 0.831370 0.548926 P\n0.717556 0.668630 0.288266 P\n0.951074 0.782444 0.070710 P\n0.548926 0.619636 0.831370 P\n0.070710 0.951074 0.782444 P\n0.668630 0.288266 0.717556 P\n0.711734 0.929290 0.380364 P\n0.788266 0.168630 0.217556 P\n0.451074 0.570710 0.282444 P\n0.429290 0.211734 0.880364 P\n0.288266 0.717556 0.668630 P\n0.782444 0.070710 0.951074 P\n0.831370 0.548926 0.619636 P\n0.211734 0.880364 0.429290 P\n0.880364 0.429290 0.211734 P\n0.697932 0.580542 0.155147 O\n0.155147 0.697932 0.580542 O\n0.957215 0.882610 0.802068 O\n0.574605 0.919458 0.617390 O\n0.344853 0.925395 0.542785 O\n0.580542 0.155147 0.697932 O\n0.117390 0.419458 0.074605 O\n0.844853 0.042785 0.425395 O\n0.382610 0.457215 0.302068 O\n0.425395 0.844853 0.042785 O\n0.419458 0.074605 0.117390 O\n0.080542 0.197932 0.655147 O\n0.197932 0.655147 0.080542 O\n0.042785 0.425395 0.844853 O\n0.302068 0.382610 0.457215 O\n0.457215 0.302068 0.382610 O\n0.074605 0.117390 0.419458 O\n0.802068 0.957215 0.882610 O\n0.925395 0.542785 0.344853 O\n0.617390 0.574605 0.919458 O\n0.882610 0.802068 0.957215 O\n0.919458 0.617390 0.574605 O\n0.542785 0.344853 0.925395 O\n0.655147 0.080542 0.197932 O\n0.724812 0.416175 0.845114 O\n0.191363 0.120301 0.275188 O\n0.845114 0.724812 0.416175 O\n0.428938 0.083825 0.808637 O\n0.654886 0.071062 0.879699 O\n0.416175 0.845114 0.724812 O\n0.308637 0.583825 0.928938 O\n0.154886 0.379699 0.571062 O\n0.778597 0.288928 0.193664 O\n0.415067 0.221403 0.010332 O\n0.711072 0.404735 0.489668 O\n0.095265 0.806336 0.084933 O\n0.404735 0.489668 0.711072 O\n0.010332 0.415067 0.221403 O\n0.806336 0.084933 0.095265 O\n0.989668 0.904735 0.211072 O\n0.584933 0.306336 0.595265 O\n0.306336 0.595265 0.584933 O\n0.915067 0.510332 0.721403 O\n0.193664 0.778597 0.288928 O\n0.288928 0.193664 0.778597 O\n0.211072 0.989668 0.904735 O\n0.510332 0.721403 0.915067 O\n0.595265 0.584933 0.306336 O\n0.721403 0.915067 0.510332 O\n0.904735 0.211072 0.989668 O\n0.788928 0.278597 0.693664 O\n0.221403 0.010332 0.415067 O\n0.489668 0.711072 0.404735 O\n0.084933 0.095265 0.806336 O\n0.278597 0.693664 0.788928 O\n0.693664 0.788928 0.278597 O\n0.345114 0.916175 0.224812 O\n0.879699 0.654886 0.071062 O\n0.083825 0.808637 0.428938 O\n0.691363 0.775188 0.620301 O\n0.808637 0.428938 0.083825 O\n0.071062 0.879699 0.654886 O\n0.775188 0.620301 0.691363 O\n0.928938 0.308637 0.583825 O\n0.120301 0.275188 0.191363 O\n0.275188 0.191363 0.120301 O\n0.379699 0.571062 0.154886 O\n0.224812 0.345114 0.916175 O\n0.916175 0.224812 0.345114 O\n0.583825 0.928938 0.308637 O\n0.571062 0.154886 0.379699 O\n0.620301 0.691363 0.775188 O\n",
"nsites": 104,
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"elements": [
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"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 2.5957538095510926,
"density_atomic": 0.07700565211303123,
"volume": 1350.5502147731395,
"volume_molar": 7.82038797770392,
"formula_full": "Al8 P24 O72",
"formula_reduced": "Al(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -810.63901409,
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"updated_at": "2021-11-28T01:36:36.492000Z",
"spacegroup": 220
},
{
"id": "mp-560105",
"created_at": "2022-09-04T14:44:19.349358Z",
"structure_string": "K12 Ho4 Si12 O36\n1.0\n5.885720 0.000000 0.000000\n0.000000 12.988068 0.000000\n0.000000 0.000000 14.074685\nK Ho Si O\n12 4 12 36\ndirect\n0.185540 0.064067 0.000000 K\n0.177672 0.811861 0.000000 K\n0.169247 0.849588 0.500000 K\n0.658372 0.124101 0.780664 K\n0.341628 0.624101 0.280664 K\n0.830753 0.349588 0.000000 K\n0.822328 0.311861 0.500000 K\n0.341628 0.624101 0.719336 K\n0.814460 0.564067 0.500000 K\n0.658372 0.124101 0.219336 K\n0.752144 0.605386 0.000000 K\n0.247856 0.105386 0.500000 K\n0.835736 0.460250 0.260273 Ho\n0.164264 0.960250 0.760274 Ho\n0.835736 0.460250 0.739726 Ho\n0.164264 0.960250 0.239727 Ho\n0.321719 0.370385 0.609888 Si\n0.678281 0.870385 0.109888 Si\n0.678281 0.870385 0.890112 Si\n0.331222 0.437946 0.116299 Si\n0.668778 0.937946 0.383701 Si\n0.163089 0.247138 0.780590 Si\n0.668778 0.937946 0.616299 Si\n0.163089 0.247138 0.219410 Si\n0.331222 0.437946 0.883701 Si\n0.836911 0.747138 0.719410 Si\n0.836911 0.747138 0.280590 Si\n0.321719 0.370385 0.390112 Si\n0.323854 0.312156 0.141733 O\n0.091253 0.795380 0.281020 O\n0.177848 0.126696 0.191090 O\n0.573798 0.486312 0.852037 O\n0.710951 0.762763 0.825662 O\n0.323413 0.317639 0.500000 O\n0.676146 0.812156 0.358267 O\n0.676146 0.812156 0.641733 O\n0.566156 0.424395 0.628160 O\n0.426202 0.986312 0.352037 O\n0.573798 0.486312 0.147963 O\n0.108887 0.498846 0.154228 O\n0.177848 0.126696 0.808910 O\n0.101213 0.443856 0.378218 O\n0.091253 0.795380 0.718980 O\n0.323854 0.312156 0.858267 O\n0.566156 0.424395 0.371840 O\n0.898787 0.943856 0.121782 O\n0.822152 0.626696 0.691090 O\n0.676587 0.817639 0.000000 O\n0.101213 0.443856 0.621782 O\n0.674560 0.938915 0.500000 O\n0.433844 0.924395 0.128160 O\n0.108887 0.498846 0.845772 O\n0.891113 0.998846 0.345772 O\n0.710951 0.762763 0.174338 O\n0.898787 0.943856 0.878218 O\n0.822152 0.626696 0.308910 O\n0.433844 0.924395 0.871840 O\n0.289049 0.262763 0.674338 O\n0.891113 0.998846 0.654228 O\n0.289049 0.262763 0.325662 O\n0.325440 0.438915 0.000000 O\n0.426202 0.986312 0.647963 O\n0.908747 0.295380 0.781020 O\n0.908747 0.295380 0.218980 O\n",
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"elements": [
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],
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"density": 3.1513878359453122,
"density_atomic": 0.059483585507661974,
"volume": 1075.9270722131616,
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"formula_full": "K12 Ho4 Si12 O36",
"formula_reduced": "K3Ho(SiO3)3",
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"spacegroup": 31
},
{
"id": "mp-1198139",
"created_at": "2022-09-04T14:44:18.837324Z",
"structure_string": "Zn18 S18\n1.0\n-1.937764 -3.356306 0.000000\n1.937764 -3.356306 0.000000\n0.000000 -2.237537 56.504226\nZn S\n18 18\ndirect\n0.999993 0.999993 0.000022 Zn\n0.944436 0.944436 0.166692 Zn\n0.888880 0.888880 0.333361 Zn\n0.851843 0.851843 0.444470 Zn\n0.796290 0.796290 0.611130 Zn\n0.759248 0.759248 0.722255 Zn\n0.722211 0.722211 0.833367 Zn\n0.648147 0.648147 0.055560 Zn\n0.592582 0.592582 0.222255 Zn\n0.537033 0.537033 0.388902 Zn\n0.481473 0.481473 0.555582 Zn\n0.407405 0.407405 0.777786 Zn\n0.351847 0.351847 0.944459 Zn\n0.296296 0.296296 0.111112 Zn\n0.240731 0.240731 0.277808 Zn\n0.166664 0.166664 0.500007 Zn\n0.111102 0.111102 0.666694 Zn\n0.037033 0.037033 0.888900 Zn\n0.986123 0.986123 0.041630 S\n0.930567 0.930567 0.208299 S\n0.875025 0.875025 0.374926 S\n0.837975 0.837975 0.486074 S\n0.782440 0.782440 0.652679 S\n0.745398 0.745398 0.763806 S\n0.708348 0.708348 0.874957 S\n0.634274 0.634274 0.097178 S\n0.578718 0.578718 0.263846 S\n0.523154 0.523154 0.430539 S\n0.467610 0.467610 0.597170 S\n0.393526 0.393526 0.819422 S\n0.337966 0.337966 0.986102 S\n0.282423 0.282423 0.152730 S\n0.226869 0.226869 0.319394 S\n0.152795 0.152795 0.541615 S\n0.097230 0.097230 0.708310 S\n0.023176 0.023176 0.930472 S\n",
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"spacegroup": 160
},
{
"id": "mp-22864",
"created_at": "2022-09-04T14:44:19.390738Z",
"structure_string": "Bi8 Pt4\n1.0\n6.833186 0.000000 0.000000\n0.000000 6.833186 0.000000\n0.000000 0.000000 6.833186\nBi Pt\n8 4\ndirect\n0.370096 0.370096 0.370096 Bi\n0.129904 0.629904 0.870096 Bi\n0.870096 0.129904 0.629904 Bi\n0.629904 0.870096 0.129904 Bi\n0.629904 0.629904 0.629904 Bi\n0.870096 0.370096 0.129904 Bi\n0.129904 0.870096 0.370096 Bi\n0.370096 0.129904 0.870096 Bi\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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"elements": [
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"density": 12.762377146922123,
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"formula_full": "Bi8 Pt4",
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"energy": -58.26038645999999,
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{
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"created_at": "2022-09-04T14:44:19.609992Z",
"structure_string": "Nd8 Ti8 O28\n1.0\n5.524294 0.000000 0.000000\n0.000000 7.702914 0.000000\n0.000000 1.949565 13.147029\nNd Ti O\n8 8 28\ndirect\n0.753384 0.730595 0.085416 Nd\n0.253384 0.269405 0.914584 Nd\n0.739962 0.217779 0.123959 Nd\n0.239962 0.782221 0.876041 Nd\n0.354979 0.645115 0.430677 Nd\n0.854979 0.354885 0.569323 Nd\n0.282371 0.148985 0.382087 Nd\n0.782371 0.851015 0.617913 Nd\n0.255816 0.971313 0.124062 Ti\n0.755816 0.028687 0.875938 Ti\n0.257683 0.468297 0.121236 Ti\n0.757683 0.531703 0.878764 Ti\n0.793394 0.914398 0.326064 Ti\n0.293394 0.085602 0.673936 Ti\n0.784209 0.429741 0.320285 Ti\n0.284209 0.570259 0.679715 Ti\n0.013255 0.546908 0.978328 O\n0.513255 0.453092 0.021672 O\n0.012120 0.964728 0.976354 O\n0.512120 0.035272 0.023646 O\n0.312196 0.722145 0.111425 O\n0.812196 0.277855 0.888575 O\n0.159507 0.227064 0.092433 O\n0.659507 0.772936 0.907567 O\n0.932167 0.930292 0.180554 O\n0.432167 0.069708 0.819446 O\n0.935268 0.480103 0.182212 O\n0.435268 0.519897 0.817788 O\n0.445270 0.005319 0.231806 O\n0.945270 0.994681 0.768194 O\n0.448788 0.380883 0.228946 O\n0.948788 0.619117 0.771054 O\n0.688099 0.673485 0.307763 O\n0.188099 0.326515 0.692237 O\n0.851742 0.172256 0.306160 O\n0.351742 0.827744 0.693840 O\n0.078076 0.871783 0.386908 O\n0.067247 0.631423 0.571695 O\n0.578076 0.128217 0.613092 O\n0.552499 0.576626 0.594584 O\n0.584966 0.910162 0.441572 O\n0.084966 0.089838 0.558428 O\n0.567247 0.368577 0.428305 O\n0.052499 0.423374 0.405416 O\n",
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"formula_full": "Nd8 Ti8 O28",
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},
{
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"id": "mp-1189146",
"created_at": "2022-09-04T14:44:20.593732Z",
"structure_string": "Sm3 Ni13 B2\n1.0\n5.005599 0.000000 0.000000\n-2.502800 4.334976 0.000000\n0.000000 0.000000 10.967887\nSm Ni B\n3 13 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.669160 Sm\n0.000000 0.000000 0.330840 Sm\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.666667 0.333333 0.680785 Ni\n0.333333 0.666667 0.680785 Ni\n0.333333 0.666667 0.319215 Ni\n0.666667 0.333333 0.319215 Ni\n0.500000 0.500000 0.866480 Ni\n0.500000 0.000000 0.866480 Ni\n0.000000 0.500000 0.866480 Ni\n0.500000 0.500000 0.133520 Ni\n0.500000 0.000000 0.133520 Ni\n0.000000 0.500000 0.133520 Ni\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sm",
"Ni",
"B"
],
"chemical_system": "B-Ni-Sm",
"density": 8.621882853046715,
"density_atomic": 0.07563220900996333,
"volume": 237.99384198376106,
"volume_molar": 7.962402313552259,
"formula_full": "Sm3 Ni13 B2",
"formula_reduced": "Sm3Ni13B2",
"formula_anonymous": "A2B3C13",
"energy": -109.75091751,
"energy_per_atom": -6.097273195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.75091751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7089095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.038000Z",
"spacegroup": 191
}
]
}