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{
"id": "mp-9592",
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{
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{
"id": "mp-1234540",
"created_at": "2022-09-04T14:44:12.802702Z",
"structure_string": "Ca1 Yb4 Ti2 O10\n1.0\n0.316524 5.573262 -0.633028\n-5.281644 2.415338 0.298617\n-3.423904 -1.049930 8.114566\nCa Yb Ti O\n1 4 2 10\ndirect\n0.542828 0.248018 0.015150 Ca\n0.675661 0.747725 0.731609 Yb\n0.556417 0.655731 0.327451 Yb\n0.284714 0.409184 0.601703 Yb\n0.256512 0.264543 0.268609 Yb\n0.005906 0.003720 0.530246 Ti\n0.112558 0.955081 0.930122 Ti\n0.817040 0.867538 0.956581 O\n0.313413 0.828859 0.478423 O\n0.092772 0.655556 0.724102 O\n0.721151 0.309070 0.804912 O\n0.368945 0.579571 0.101370 O\n0.986013 0.360657 0.402136 O\n0.606205 0.199102 0.506247 O\n0.235173 0.027036 0.747413 O\n0.241964 0.086022 0.076391 O\n0.751476 0.962587 0.351107 O\n",
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"formula_full": "Ca1 Yb4 Ti2 O10",
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"spacegroup": 1
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{
"id": "mp-1025431",
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"structure_string": "Sm4 Pt4\n1.0\n4.590872 0.000000 0.000000\n0.000000 5.655147 0.000000\n0.000000 0.000000 7.253119\nSm Pt\n4 4\ndirect\n0.250000 0.637484 0.182532 Sm\n0.750000 0.362516 0.817468 Sm\n0.750000 0.137484 0.317468 Sm\n0.250000 0.862516 0.682532 Sm\n0.250000 0.152096 0.044263 Pt\n0.750000 0.847904 0.955737 Pt\n0.750000 0.652096 0.455737 Pt\n0.250000 0.347904 0.544263 Pt\n",
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{
"id": "mp-4157",
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"structure_string": "Sr4 N8 O24\n1.0\n7.918613 0.000000 0.000000\n0.000000 7.918613 0.000000\n0.000000 0.000000 7.918613\nSr N O\n4 8 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.342416 0.342416 0.342416 N\n0.342416 0.157584 0.842416 N\n0.157584 0.842416 0.342416 N\n0.842416 0.342416 0.157584 N\n0.657584 0.657584 0.657584 N\n0.157584 0.657584 0.842416 N\n0.842416 0.157584 0.657584 N\n0.657584 0.842416 0.157584 N\n0.770582 0.283593 0.027222 O\n0.216407 0.972778 0.270582 O\n0.229418 0.783593 0.472778 O\n0.270582 0.216407 0.972778 O\n0.270582 0.283593 0.472778 O\n0.472778 0.270582 0.283593 O\n0.283593 0.472778 0.270582 O\n0.216407 0.527222 0.770582 O\n0.972778 0.229418 0.716407 O\n0.716407 0.972778 0.229418 O\n0.027222 0.729418 0.783593 O\n0.527222 0.770582 0.216407 O\n0.783593 0.027222 0.729418 O\n0.770582 0.216407 0.527222 O\n0.729418 0.783593 0.027222 O\n0.229418 0.716407 0.972778 O\n0.729418 0.716407 0.527222 O\n0.527222 0.729418 0.716407 O\n0.716407 0.527222 0.729418 O\n0.783593 0.472778 0.229418 O\n0.027222 0.770582 0.283593 O\n0.283593 0.027222 0.770582 O\n0.972778 0.270582 0.216407 O\n0.472778 0.229418 0.783593 O\n",
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"volume": 496.5321291556831,
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"formula_full": "Sr4 N8 O24",
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"energy": -248.79908156,
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{
"id": "mp-628185",
"created_at": "2022-09-04T14:44:12.834553Z",
"structure_string": "K6 Na2 Sn6 Se16\n1.0\n8.328245 0.000000 0.000000\n0.000000 8.328245 0.000000\n0.000000 0.000000 13.934110\nK Na Sn Se\n6 2 6 16\ndirect\n0.000000 0.000000 0.722853 K\n0.500000 0.500000 0.722853 K\n0.500000 0.500000 0.277147 K\n0.000000 0.000000 0.277147 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.754145 Sn\n0.500000 0.000000 0.245855 Sn\n0.000000 0.500000 0.754145 Sn\n0.000000 0.500000 0.245855 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.335699 0.835699 0.623204 Se\n0.180881 0.680881 0.852713 Se\n0.835699 0.335699 0.376796 Se\n0.335699 0.164301 0.376796 Se\n0.680881 0.819119 0.852713 Se\n0.680881 0.180881 0.147287 Se\n0.819119 0.680881 0.147287 Se\n0.319119 0.819119 0.147287 Se\n0.835699 0.664301 0.623204 Se\n0.819119 0.319119 0.852713 Se\n0.664301 0.835699 0.376796 Se\n0.664301 0.164301 0.623204 Se\n0.164301 0.664301 0.376796 Se\n0.180881 0.319119 0.147287 Se\n0.164301 0.335699 0.623204 Se\n0.319119 0.180881 0.852713 Se\n",
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"density_atomic": 0.03104095216590228,
"volume": 966.4651986079944,
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"formula_full": "K6 Na2 Sn6 Se16",
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"spacegroup": 125
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{
"id": "mp-1195330",
"created_at": "2022-09-04T14:44:12.903020Z",
"structure_string": "K2 B22 H26 C4 N2 O2\n1.0\n5.772287 5.047960 0.000000\n5.772287 -5.047960 0.000000\n2.082356 0.000000 -11.956206\nK B H C N O\n2 22 26 4 2 2\ndirect\n0.244162 0.244162 0.168512 K\n0.755838 0.755838 0.831488 K\n0.350268 0.350268 0.874395 B\n0.649732 0.649732 0.125605 B\n0.130993 0.130993 0.794768 B\n0.869007 0.869007 0.205232 B\n0.251948 0.428746 0.651461 B\n0.428746 0.251948 0.651461 B\n0.748052 0.571254 0.348539 B\n0.571254 0.748052 0.348539 B\n0.426955 0.426955 0.733519 B\n0.573045 0.573045 0.266481 B\n0.127890 0.304691 0.878091 B\n0.304691 0.127890 0.878091 B\n0.872110 0.695309 0.121909 B\n0.695309 0.872110 0.121909 B\n0.068278 0.354097 0.740710 B\n0.354097 0.068278 0.740710 B\n0.931722 0.645903 0.259290 B\n0.645903 0.931722 0.259290 B\n0.203733 0.489475 0.789245 B\n0.489475 0.203733 0.789245 B\n0.796267 0.510525 0.210755 B\n0.510525 0.796267 0.210755 B\n0.054485 0.054485 0.595649 H\n0.945515 0.945515 0.404351 H\n0.290902 0.290902 0.453318 H\n0.709098 0.709098 0.546682 H\n0.402061 0.402061 0.952138 H\n0.597939 0.597939 0.047862 H\n0.026824 0.026824 0.800755 H\n0.973176 0.973176 0.199245 H\n0.226909 0.519897 0.566415 H\n0.519897 0.226909 0.566415 H\n0.773091 0.480103 0.433585 H\n0.480103 0.773091 0.433585 H\n0.532063 0.532063 0.708990 H\n0.467937 0.467937 0.291010 H\n0.018298 0.321023 0.957029 H\n0.321023 0.018298 0.957029 H\n0.981702 0.678977 0.042971 H\n0.678977 0.981702 0.042971 H\n0.923691 0.393862 0.712211 H\n0.393862 0.923691 0.712211 H\n0.076309 0.606138 0.287789 H\n0.606138 0.076309 0.287789 H\n0.149373 0.639458 0.803760 H\n0.639458 0.149373 0.803760 H\n0.850627 0.360542 0.196240 H\n0.360542 0.850627 0.196240 H\n0.211608 0.211608 0.663774 C\n0.788392 0.788392 0.336226 C\n0.193817 0.193817 0.465803 C\n0.806183 0.806183 0.534197 C\n0.144576 0.144576 0.574441 N\n0.855424 0.855424 0.425559 N\n0.138345 0.138345 0.386284 O\n0.861655 0.861655 0.613716 O\n",
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{
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"structure_string": "Cu4 Sb4 S8\n1.0\n3.824909 0.000000 0.000000\n0.000000 6.119570 0.000000\n0.000000 0.000000 14.449885\nCu Sb S\n4 4 8\ndirect\n0.250000 0.748852 0.328084 Cu\n0.250000 0.248852 0.171916 Cu\n0.750000 0.251148 0.671916 Cu\n0.750000 0.751148 0.828084 Cu\n0.250000 0.229278 0.938004 Sb\n0.750000 0.770722 0.061996 Sb\n0.250000 0.729278 0.561996 Sb\n0.750000 0.270722 0.438004 Sb\n0.250000 0.626772 0.903171 S\n0.750000 0.373228 0.096829 S\n0.250000 0.126772 0.596829 S\n0.750000 0.873228 0.403171 S\n0.750000 0.126061 0.822660 S\n0.250000 0.373939 0.322660 S\n0.750000 0.626061 0.677340 S\n0.250000 0.873939 0.177340 S\n",
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{
"id": "mp-862748",
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"structure_string": "Sr2 Mn1 Zn2 As2 O2\n1.0\n0.000246 -4.199463 0.000161\n-4.199463 0.000246 0.000161\n2.099969 2.099969 -9.433642\nSr Mn Zn As O\n2 1 2 2 2\ndirect\n0.586523 0.586522 0.173043 Sr\n0.413479 0.413478 0.826956 Sr\n0.999995 0.000001 0.000004 Mn\n0.749993 0.250008 0.499999 Zn\n0.250008 0.749992 0.499999 Zn\n0.168627 0.168626 0.337435 As\n0.831374 0.831373 0.662564 As\n0.500002 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Y10 Co4 Te4\n1.0\n1.969160 -7.550703 0.000000\n1.969160 7.550703 0.000000\n0.000000 0.000000 15.021069\nY Co Te\n10 4 4\ndirect\n0.960777 0.039223 0.124339 Y\n0.039223 0.960777 0.875661 Y\n0.039223 0.960777 0.624339 Y\n0.960777 0.039223 0.375661 Y\n0.742315 0.257685 0.628913 Y\n0.257685 0.742315 0.371087 Y\n0.257685 0.742315 0.128913 Y\n0.742315 0.257685 0.871087 Y\n0.604847 0.395153 0.250000 Y\n0.395153 0.604847 0.750000 Y\n0.409369 0.590631 0.250000 Co\n0.590631 0.409369 0.750000 Co\n0.820932 0.179068 0.250000 Co\n0.179068 0.820932 0.750000 Co\n0.616830 0.383170 0.038654 Te\n0.383170 0.616830 0.961346 Te\n0.383170 0.616830 0.538654 Te\n0.616830 0.383170 0.461346 Te\n",
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.96e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.513000Z",
"spacegroup": 63
},
{
"id": "mp-37498",
"created_at": "2022-09-04T14:44:12.811050Z",
"structure_string": "Li10 N2 Cl4\n1.0\n3.659273 0.000000 0.000000\n0.000000 6.759009 0.000000\n0.000000 0.788558 9.215390\nLi N Cl\n10 2 4\ndirect\n0.500000 0.469133 0.729987 Li\n0.000000 0.039149 0.746786 Li\n0.000000 0.960851 0.253214 Li\n0.000000 0.372079 0.435934 Li\n0.000000 0.675214 0.107370 Li\n0.000000 0.324786 0.892630 Li\n0.500000 0.530867 0.270013 Li\n0.500000 0.786155 0.401782 Li\n0.000000 0.627921 0.564066 Li\n0.500000 0.213845 0.598218 Li\n0.000000 0.335716 0.666542 N\n0.000000 0.664284 0.333458 N\n0.500000 0.834160 0.660974 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.165840 0.339026 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"N",
"Cl"
],
"chemical_system": "Cl-Li-N",
"density": 1.7429422003981563,
"density_atomic": 0.07019859616741737,
"volume": 227.92478587237602,
"volume_molar": 8.578719645101923,
"formula_full": "Li10 N2 Cl4",
"formula_reduced": "Li5NCl2",
"formula_anonymous": "AB2C5",
"energy": -63.48678225,
"energy_per_atom": -3.967923890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -60.30878225,
"band_gap": 1.9488,
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"updated_at": "2021-11-28T01:36:27.541000Z",
"spacegroup": 10
},
{
"id": "mp-1221110",
"created_at": "2022-09-04T14:44:12.814360Z",
"structure_string": "Na1 Cd3 Rh8 O16\n1.0\n0.000000 -3.118071 0.000000\n-9.226755 0.000000 0.020059\n0.024226 0.000000 -11.004461\nNa Cd Rh O\n1 3 8 16\ndirect\n0.750000 0.734660 0.158507 Na\n0.750000 0.235690 0.338370 Cd\n0.250000 0.264436 0.839030 Cd\n0.250000 0.763500 0.662022 Cd\n0.750000 0.091139 0.596828 Rh\n0.750000 0.592690 0.903302 Rh\n0.250000 0.905869 0.398279 Rh\n0.250000 0.411381 0.099650 Rh\n0.750000 0.049575 0.117498 Rh\n0.750000 0.556376 0.382163 Rh\n0.250000 0.946141 0.884744 Rh\n0.250000 0.446248 0.615866 Rh\n0.750000 0.085783 0.932257 O\n0.750000 0.585885 0.568768 O\n0.250000 0.915018 0.069096 O\n0.250000 0.413338 0.429213 O\n0.750000 0.963992 0.290913 O\n0.750000 0.448210 0.214996 O\n0.250000 0.049570 0.711908 O\n0.250000 0.549408 0.787160 O\n0.750000 0.304013 0.663553 O\n0.750000 0.804230 0.837435 O\n0.250000 0.692850 0.339406 O\n0.250000 0.194824 0.165414 O\n0.750000 0.385423 0.969838 O\n0.750000 0.881852 0.528747 O\n0.250000 0.615175 0.025736 O\n0.250000 0.112719 0.469301 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cd",
"Rh",
"O"
],
"chemical_system": "Cd-Na-O-Rh",
"density": 7.549986212860335,
"density_atomic": 0.08844155001527744,
"volume": 316.59327539107204,
"volume_molar": 6.809175957408857,
"formula_full": "Na1 Cd3 Rh8 O16",
"formula_reduced": "NaCd3(RhO2)8",
"formula_anonymous": "AB3C8D16",
"energy": -175.91921025,
"energy_per_atom": -6.2828289375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:31.881000Z",
"spacegroup": 6
}
]
}