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{
"id": "mp-685089",
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"structure_string": "K57 Se34\n1.0\n5.756367 0.395566 2.229421\n2.109433 9.309306 0.847441\n-4.193818 0.976834 57.981620\nK Se\n57 34\ndirect\n0.065590 0.706824 0.021100 K\n0.320074 0.328282 0.017412 K\n0.059604 0.705485 0.192332 K\n0.172390 0.835153 0.120653 K\n0.304518 0.331468 0.188320 K\n0.427594 0.827776 0.051272 K\n0.554946 0.133897 0.120544 K\n0.816210 0.131458 0.046010 K\n0.069267 0.693009 0.353114 K\n0.199719 0.812426 0.281824 K\n0.299306 0.312736 0.354989 K\n0.763250 0.528211 0.085536 K\n0.451573 0.817083 0.218953 K\n0.557945 0.157790 0.281648 K\n0.248286 0.505902 0.414570 K\n0.680530 0.688775 0.148561 K\n0.825333 0.137691 0.212639 K\n0.071918 0.697935 0.520772 K\n0.917304 0.306523 0.150259 K\n0.181987 0.873538 0.448761 K\n0.301879 0.317245 0.521270 K\n0.422127 0.868712 0.384484 K\n0.578387 0.131643 0.445958 K\n0.253246 0.503779 0.581691 K\n0.699423 0.680804 0.305174 K\n0.819965 0.125842 0.382140 K\n0.070885 0.697735 0.687859 K\n0.901572 0.319326 0.314944 K\n0.178988 0.873101 0.616570 K\n0.301292 0.317517 0.688315 K\n0.744360 0.498003 0.417045 K\n0.423971 0.869017 0.552916 K\n0.577437 0.130945 0.613423 K\n0.252573 0.503867 0.748598 K\n0.699606 0.682890 0.477717 K\n0.822514 0.126898 0.549723 K\n0.070495 0.698087 0.854815 K\n0.930169 0.302227 0.478151 K\n0.178210 0.873213 0.783423 K\n0.301495 0.317490 0.855228 K\n0.747319 0.495980 0.584682 K\n0.423146 0.868892 0.719859 K\n0.576698 0.130776 0.780296 K\n0.254017 0.505546 0.915657 K\n0.699289 0.682674 0.644922 K\n0.821950 0.126978 0.716657 K\n0.929742 0.302294 0.645388 K\n0.178525 0.877642 0.951307 K\n0.746642 0.496052 0.751592 K\n0.421838 0.869511 0.887155 K\n0.578766 0.126462 0.948311 K\n0.698627 0.683041 0.811792 K\n0.819175 0.127421 0.884099 K\n0.928876 0.302231 0.812309 K\n0.750175 0.496160 0.918209 K\n0.702093 0.689912 0.978215 K\n0.938584 0.298561 0.978332 K\n0.280535 0.999697 0.001888 Se\n0.711534 0.001564 0.001602 Se\n0.362787 0.485320 0.133315 Se\n0.703496 0.481638 0.033326 Se\n0.266083 0.996319 0.167268 Se\n0.148127 0.191481 0.416660 Se\n0.328861 0.486375 0.302604 Se\n0.694082 0.486956 0.198354 Se\n0.302284 0.998884 0.499535 Se\n0.301211 0.996547 0.330589 Se\n0.813982 0.858982 0.082951 Se\n0.149032 0.190499 0.584473 Se\n0.727060 0.000142 0.167600 Se\n0.332187 0.505897 0.467524 Se\n0.656888 0.498835 0.364710 Se\n0.827462 0.869202 0.248965 Se\n0.148520 0.190699 0.751370 Se\n0.700208 0.001259 0.499488 Se\n0.700141 0.997453 0.330740 Se\n0.332086 0.505551 0.634801 Se\n0.668571 0.494295 0.531635 Se\n0.301417 0.998469 0.666725 Se\n0.846939 0.811364 0.414458 Se\n0.152013 0.191729 0.918489 Se\n0.331241 0.505738 0.801679 Se\n0.667756 0.494473 0.698642 Se\n0.300138 0.998776 0.833801 Se\n0.850580 0.809340 0.582107 Se\n0.699099 0.001487 0.666694 Se\n0.339160 0.510663 0.968295 Se\n0.666733 0.495165 0.865576 Se\n0.849912 0.809285 0.749028 Se\n0.698242 0.001165 0.833737 Se\n0.849431 0.809919 0.916538 Se\n",
"nsites": 91,
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"elements": [
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"density": 2.5948294013221873,
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"volume": 3144.188248790338,
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"formula_full": "K57 Se34",
"formula_reduced": "K57Se34",
"formula_anonymous": "A34B57",
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"spacegroup": 1
},
{
"id": "mp-1019105",
"created_at": "2022-09-04T14:40:15.943950Z",
"structure_string": "K2 Mg2 Bi2\n1.0\n4.941132 0.000000 0.000000\n0.000000 4.941132 0.000000\n0.000000 0.000000 8.491135\nK Mg Bi\n2 2 2\ndirect\n0.000000 0.500000 0.349462 K\n0.500000 0.000000 0.650538 K\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.794119 Bi\n0.500000 0.000000 0.205881 Bi\n",
"nsites": 6,
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{
"id": "mp-1186286",
"created_at": "2022-09-04T14:46:13.007092Z",
"structure_string": "Nd6 Tm2\n1.0\n3.662060 -6.342873 0.000000\n3.662060 6.342873 0.000000\n0.000000 0.000000 5.950088\nNd Tm\n6 2\ndirect\n0.168006 0.336013 0.250000 Nd\n0.663987 0.831994 0.250000 Nd\n0.168006 0.831994 0.250000 Nd\n0.831994 0.663987 0.750000 Nd\n0.336013 0.168006 0.750000 Nd\n0.831994 0.168006 0.750000 Nd\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n",
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"updated_at": "2021-11-28T01:37:26.518000Z",
"spacegroup": 194
},
{
"id": "mp-1212899",
"created_at": "2022-09-04T14:47:56.736936Z",
"structure_string": "Dy8 Al2\n1.0\n-5.569745 -5.569745 0.000000\n-5.569745 0.000000 -5.569745\n0.000000 -5.569745 -5.569745\nDy Al\n8 2\ndirect\n0.606597 0.606597 0.606597 Dy\n0.180210 0.606597 0.606597 Dy\n0.606597 0.180210 0.606597 Dy\n0.569790 0.143403 0.143403 Dy\n0.143403 0.143403 0.143403 Dy\n0.606597 0.606597 0.180210 Dy\n0.143403 0.569790 0.143403 Dy\n0.143403 0.143403 0.569790 Dy\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n",
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"elements": [
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"volume": 345.56992007610233,
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"formula_full": "Dy8 Al2",
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"spacegroup": 227
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{
"id": "mp-1110708",
"created_at": "2022-09-04T14:39:47.306540Z",
"structure_string": "Rb2 Li1 Sb1 Br6\n1.0\n0.000000 5.569875 5.569875\n5.569875 0.000000 5.569875\n5.569875 5.569875 0.000000\nRb Li Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.747435 0.252565 0.252565 Br\n0.252565 0.252565 0.747435 Br\n0.252565 0.747435 0.747435 Br\n0.252565 0.747435 0.252565 Br\n0.747435 0.252565 0.747435 Br\n0.747435 0.747435 0.252565 Br\n",
"nsites": 10,
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"elements": [
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"density": 3.7432945028331557,
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"volume": 345.5941178471835,
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"formula_full": "Rb2 Li1 Sb1 Br6",
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{
"id": "mp-1188272",
"created_at": "2022-09-04T14:46:58.918578Z",
"structure_string": "Sr10 Pb6 F2\n1.0\n-4.391252 4.391252 8.065021\n4.391252 -4.391252 8.065021\n4.391252 4.391252 -8.065021\nSr Pb F\n10 6 2\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.507714 0.007714 0.819162 Sr\n0.188552 0.688552 0.180838 Sr\n0.007714 0.188552 0.500000 Sr\n0.688552 0.507714 0.500000 Sr\n0.492286 0.992286 0.180838 Sr\n0.811448 0.311448 0.819162 Sr\n0.992286 0.811448 0.500000 Sr\n0.311448 0.492286 0.500000 Sr\n0.250000 0.250000 0.000000 Pb\n0.750000 0.750000 0.000000 Pb\n0.872756 0.372756 0.245512 Pb\n0.127244 0.627244 0.754489 Pb\n0.372756 0.127244 0.500000 Pb\n0.627244 0.872756 0.500000 Pb\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n",
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"density": 5.758865212457543,
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"formula_full": "Sr10 Pb6 F2",
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{
"id": "mp-1213821",
"created_at": "2022-09-04T14:44:14.520312Z",
"structure_string": "Cs8 Tl4 H4 Cl20\n1.0\n7.571183 0.000000 0.000000\n0.000000 11.209165 0.000000\n0.000000 0.000000 14.660383\nCs Tl H Cl\n8 4 4 20\ndirect\n0.815886 0.497439 0.862827 Cs\n0.184114 0.502561 0.137173 Cs\n0.315886 0.502561 0.637173 Cs\n0.184114 0.997439 0.137173 Cs\n0.684114 0.497439 0.362827 Cs\n0.815886 0.002561 0.862827 Cs\n0.684114 0.002561 0.362827 Cs\n0.315886 0.997439 0.637173 Cs\n0.789361 0.750000 0.621649 Tl\n0.210639 0.250000 0.378351 Tl\n0.289361 0.250000 0.878351 Tl\n0.710639 0.750000 0.121649 Tl\n0.952472 0.750000 0.531504 H\n0.047528 0.250000 0.468496 H\n0.452472 0.250000 0.968496 H\n0.547528 0.750000 0.031504 H\n0.810319 0.513561 0.607776 Cl\n0.189681 0.486439 0.392224 Cl\n0.310319 0.486439 0.892224 Cl\n0.189681 0.013561 0.392224 Cl\n0.689681 0.513561 0.107776 Cl\n0.810319 0.986439 0.607776 Cl\n0.689681 0.986439 0.107776 Cl\n0.310319 0.013561 0.892224 Cl\n0.576578 0.750000 0.750583 Cl\n0.423422 0.250000 0.249417 Cl\n0.076578 0.250000 0.749417 Cl\n0.923422 0.750000 0.250583 Cl\n0.535558 0.750000 0.497108 Cl\n0.464442 0.250000 0.502892 Cl\n0.035558 0.250000 0.002892 Cl\n0.964442 0.750000 0.997108 Cl\n0.069691 0.750000 0.729348 Cl\n0.930309 0.250000 0.270652 Cl\n0.569691 0.250000 0.770652 Cl\n0.430309 0.750000 0.229348 Cl\n",
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{
"id": "mp-1103284",
"created_at": "2022-09-04T14:48:01.153467Z",
"structure_string": "Rb8 Bi1 O3\n1.0\n7.457421 0.000000 0.000000\n0.000000 7.457421 0.000000\n0.000000 0.000000 7.457421\nRb Bi O\n8 1 3\ndirect\n0.269309 0.269309 0.269309 Rb\n0.730691 0.730691 0.269309 Rb\n0.730691 0.269309 0.730691 Rb\n0.269309 0.730691 0.730691 Rb\n0.269309 0.269309 0.730691 Rb\n0.730691 0.730691 0.730691 Rb\n0.730691 0.269309 0.269309 Rb\n0.269309 0.730691 0.269309 Rb\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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{
"id": "mp-1201283",
"created_at": "2022-09-04T14:43:53.593388Z",
"structure_string": "Re4 C4 N4 Cl12 O8\n1.0\n4.226328 8.330987 0.000000\n-4.226328 8.330987 0.000000\n0.000000 7.154202 15.707142\nRe C N Cl O\n4 4 4 12 8\ndirect\n0.429382 0.479737 0.716067 Re\n0.520263 0.570618 0.783933 Re\n0.570618 0.520263 0.283933 Re\n0.479737 0.429382 0.216067 Re\n0.225154 0.092898 0.590825 C\n0.907102 0.774846 0.909175 C\n0.774846 0.907102 0.409175 C\n0.092898 0.225154 0.090825 C\n0.628205 0.100664 0.615935 N\n0.899336 0.371795 0.884065 N\n0.371795 0.899336 0.384065 N\n0.100664 0.628205 0.115935 N\n0.616190 0.470176 0.586775 Cl\n0.529824 0.383810 0.913225 Cl\n0.383810 0.529824 0.413225 Cl\n0.470176 0.616190 0.086775 Cl\n0.432174 0.234587 0.805257 Cl\n0.765413 0.567826 0.694743 Cl\n0.567826 0.765413 0.194743 Cl\n0.234587 0.432174 0.305257 Cl\n0.170586 0.715840 0.672310 Cl\n0.284160 0.829414 0.827690 Cl\n0.829414 0.284160 0.327690 Cl\n0.715840 0.170586 0.172310 Cl\n0.180329 0.065599 0.545089 O\n0.934401 0.819671 0.954911 O\n0.819671 0.934401 0.454911 O\n0.065599 0.180329 0.045089 O\n0.879839 0.729525 0.863588 O\n0.270475 0.120161 0.636412 O\n0.120161 0.270475 0.136412 O\n0.729525 0.879839 0.363588 O\n",
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"nelements": 5,
"elements": [
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"N",
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],
"chemical_system": "C-Cl-N-O-Re",
"density": 2.1052909778525235,
"density_atomic": 0.028930980782863044,
"volume": 1106.0807181122202,
"volume_molar": 20.815543051230225,
"formula_full": "Re4 C4 N4 Cl12 O8",
"formula_reduced": "ReCNCl3O2",
"formula_anonymous": "ABCD2E3",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.95352731,
"band_gap": 0.5540999999999999,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.941000Z",
"spacegroup": 15
},
{
"id": "mp-1039",
"created_at": "2022-09-04T14:42:40.680502Z",
"structure_string": "Mg2 Te2\n1.0\n2.305440 -3.993140 0.000000\n2.305440 3.993140 0.000000\n0.000000 0.000000 7.509375\nMg Te\n2 2\ndirect\n0.333333 0.666667 0.996891 Mg\n0.666667 0.333333 0.496891 Mg\n0.333333 0.666667 0.373109 Te\n0.666667 0.333333 0.873109 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 3.648791210911923,
"density_atomic": 0.028930626751661935,
"volume": 138.26178168678,
"volume_molar": 20.81579777615449,
"formula_full": "Mg2 Te2",
"formula_reduced": "MgTe",
"formula_anonymous": "AB",
"energy": -13.83370599,
"energy_per_atom": -3.4584264975,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.98970599,
"band_gap": 2.3612,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.366000Z",
"spacegroup": 186
},
{
"id": "mp-979988",
"created_at": "2022-09-04T14:42:08.667864Z",
"structure_string": "Yb1 Sm3\n1.0\n-2.580290 2.580290 5.191809\n2.580290 -2.580290 5.191809\n2.580291 2.580290 -5.191809\nYb Sm\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Yb",
"Sm"
],
"chemical_system": "Sm-Yb",
"density": 7.49551325189847,
"density_atomic": 0.028929716007804276,
"volume": 138.26613434162067,
"volume_molar": 20.81645308365774,
"formula_full": "Yb1 Sm3",
"formula_reduced": "YbSm3",
"formula_anonymous": "AB3",
"energy": -15.41165455,
"energy_per_atom": -3.8529136375,
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"energy_uncorrected": -15.41165455,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0130736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.588000Z",
"spacegroup": 139
}
]
}