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{
"id": "mp-721469",
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"structure_string": "Rb4 S2\n1.0\n2.780225 -4.815490 0.000000\n2.780225 4.815490 0.000000\n0.000000 0.000000 7.756746\nRb S\n4 2\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
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{
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{
"id": "mp-1191706",
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"structure_string": "Zr16 Ir8\n1.0\n0.000000 6.274506 6.274506\n6.274506 0.000000 6.274506\n6.274506 6.274506 0.000000\nZr Ir\n16 8\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.812815 0.812815 0.187185 Zr\n0.187185 0.187185 0.812815 Zr\n0.812815 0.187185 0.812815 Zr\n0.187185 0.812815 0.187185 Zr\n0.187185 0.812815 0.812815 Zr\n0.812815 0.187185 0.187185 Zr\n0.437185 0.437185 0.062815 Zr\n0.062815 0.062815 0.437185 Zr\n0.437185 0.062815 0.437185 Zr\n0.062815 0.437185 0.062815 Zr\n0.062815 0.437185 0.437185 Zr\n0.437185 0.062815 0.062815 Zr\n0.793460 0.402180 0.402180 Ir\n0.402180 0.793460 0.402180 Ir\n0.402180 0.402180 0.793460 Ir\n0.402180 0.402180 0.402180 Ir\n0.456540 0.847820 0.847820 Ir\n0.847820 0.456540 0.847820 Ir\n0.847820 0.847820 0.456540 Ir\n0.847820 0.847820 0.847820 Ir\n",
"nsites": 24,
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"formula_full": "Zr16 Ir8",
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{
"id": "mp-717",
"created_at": "2022-09-04T14:47:59.476962Z",
"structure_string": "B4 O6\n1.0\n2.334802 -3.937788 0.000000\n2.334802 3.937788 0.000000\n0.000000 0.000000 4.169527\nB O\n4 6\ndirect\n0.492754 0.823558 0.567531 B\n0.507246 0.176442 0.067531 B\n0.176442 0.507246 0.067531 B\n0.823558 0.492754 0.567531 B\n0.740577 0.740577 0.503746 O\n0.259423 0.259423 0.003746 O\n0.582042 0.159765 0.416897 O\n0.417958 0.840235 0.916897 O\n0.840235 0.417958 0.916897 O\n0.159765 0.582042 0.416897 O\n",
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},
{
"id": "mp-568512",
"created_at": "2022-09-04T14:48:05.771411Z",
"structure_string": "Ba6 Mg23\n1.0\n0.000000 7.618175 7.618175\n7.618175 0.000000 7.618175\n7.618175 7.618175 0.000000\nBa Mg\n6 23\ndirect\n0.212951 0.787049 0.212951 Ba\n0.212951 0.787049 0.787049 Ba\n0.212951 0.212951 0.787049 Ba\n0.787049 0.212951 0.212951 Ba\n0.787049 0.787049 0.212951 Ba\n0.787049 0.212951 0.787049 Ba\n0.623873 0.623873 0.623873 Mg\n0.176540 0.470380 0.176540 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.823460 0.823460 0.823460 Mg\n0.823460 0.823460 0.529620 Mg\n0.176540 0.176540 0.470380 Mg\n0.623873 0.623873 0.128381 Mg\n0.376127 0.871619 0.376127 Mg\n0.500000 0.500000 0.000000 Mg\n0.128381 0.623873 0.623873 Mg\n0.871619 0.376127 0.376127 Mg\n0.823460 0.529620 0.823460 Mg\n0.176540 0.176540 0.176540 Mg\n0.470380 0.176540 0.176540 Mg\n0.500000 0.000000 0.500000 Mg\n0.623873 0.128381 0.623873 Mg\n0.376127 0.376127 0.376127 Mg\n0.376127 0.376127 0.871619 Mg\n0.500000 0.000000 0.000000 Mg\n0.529620 0.823460 0.823460 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n",
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},
{
"id": "mp-1183836",
"created_at": "2022-09-04T14:48:11.222024Z",
"structure_string": "Dy2 Sb6\n1.0\n3.269427 -5.662813 0.000000\n3.269427 5.662813 0.000000\n0.000000 0.000000 5.903147\nDy Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.174128 0.348255 0.250000 Sb\n0.651745 0.825872 0.250000 Sb\n0.174128 0.825872 0.250000 Sb\n0.825872 0.651745 0.750000 Sb\n0.348255 0.174128 0.750000 Sb\n0.825872 0.174128 0.750000 Sb\n",
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{
"id": "mp-981749",
"created_at": "2022-09-04T14:48:14.622225Z",
"structure_string": "Tc1 Ag3\n1.0\n-2.128696 2.128696 3.879988\n2.128696 -2.128696 3.879988\n2.128696 2.128696 -3.879988\nTc Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Tc\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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},
{
"id": "mp-1100266",
"created_at": "2022-09-04T14:47:56.378941Z",
"structure_string": "Ce34 Se68\n1.0\n-0.000187 -0.000414 -19.432253\n-11.964738 -20.723610 -0.000555\n-11.964740 20.723612 0.000326\nCe Se\n34 68\ndirect\n0.224986 0.417623 0.208801 Ce\n0.224987 0.791174 0.582358 Ce\n0.225000 0.791182 0.208818 Ce\n0.224990 0.208819 0.791197 Ce\n0.224992 0.208813 0.417643 Ce\n0.225004 0.582364 0.791182 Ce\n0.774992 0.582400 0.791199 Ce\n0.774987 0.208812 0.417612 Ce\n0.774989 0.208802 0.791195 Ce\n0.774992 0.791201 0.208802 Ce\n0.774992 0.791201 0.582389 Ce\n0.774989 0.417608 0.208807 Ce\n0.363918 0.387472 -0.000003 Ce\n0.363911 0.612549 0.612547 Ce\n0.363914 0.000002 0.387458 Ce\n0.363917 0.612530 0.999999 Ce\n0.363923 0.387464 0.387469 Ce\n0.363918 -0.000003 0.612533 Ce\n0.636092 0.612526 0.000000 Ce\n0.636095 0.387462 0.387472 Ce\n0.636096 -0.000009 0.612527 Ce\n0.636078 0.387471 -0.000000 Ce\n0.636088 0.612525 0.612523 Ce\n0.636090 0.000002 0.387476 Ce\n0.000011 0.261944 0.130972 Ce\n0.000005 0.869025 0.738039 Ce\n-0.000007 0.869026 0.130982 Ce\n0.000012 0.130969 0.869028 Ce\n-0.000003 0.130982 0.261959 Ce\n-0.000005 0.738046 0.869018 Ce\n0.139242 0.333327 0.666677 Ce\n0.139240 0.666657 0.333329 Ce\n0.860778 0.666684 0.333329 Ce\n0.860776 0.333352 0.666668 Ce\n0.303060 0.105083 0.393848 Se\n0.303064 0.288761 0.894924 Se\n0.303063 0.606154 0.711227 Se\n0.303064 0.711230 0.606153 Se\n0.303059 0.393838 0.105082 Se\n0.303060 0.894921 0.288768 Se\n0.303064 0.894930 0.606159 Se\n0.303055 0.711240 0.105083 Se\n0.303060 0.393840 0.288765 Se\n0.303062 0.288769 0.393841 Se\n0.303056 0.606157 0.894919 Se\n0.303063 0.105070 0.711230 Se\n0.696938 0.894923 0.606163 Se\n0.696938 0.711238 0.105077 Se\n0.696947 0.393845 0.288756 Se\n0.696939 0.288759 0.393837 Se\n0.696936 0.606161 0.894925 Se\n0.696944 0.105085 0.711240 Se\n0.696936 0.105075 0.393838 Se\n0.696949 0.288753 0.894907 Se\n0.696932 0.606164 0.711228 Se\n0.696933 0.711235 0.606163 Se\n0.696951 0.393847 0.105097 Se\n0.696935 0.894931 0.288768 Se\n0.816068 0.542798 0.271399 Se\n0.816076 0.728597 0.457194 Se\n0.816072 0.728603 0.271398 Se\n0.816070 0.271402 0.728599 Se\n0.816076 0.271402 0.542806 Se\n0.816075 0.457201 0.728600 Se\n0.183924 0.457206 0.728607 Se\n0.183926 0.271399 0.542798 Se\n0.183936 0.271391 0.728611 Se\n0.183926 0.728600 0.271390 Se\n0.183926 0.728601 0.457203 Se\n0.183940 0.542769 0.271384 Se\n0.112697 0.339562 0.169781 Se\n0.112698 0.830220 0.660438 Se\n0.112690 0.830225 0.169777 Se\n0.112689 0.169778 0.830221 Se\n0.112697 0.169781 0.339562 Se\n0.112684 0.660453 0.830225 Se\n0.887331 0.660457 0.830228 Se\n0.887313 0.169780 0.339556 Se\n0.887324 0.169778 0.830223 Se\n0.887324 0.830227 0.169775 Se\n0.887310 0.830223 0.660442 Se\n0.887318 0.339559 0.169779 Se\n0.499992 0.361427 -0.000000 Se\n0.499989 0.638584 0.638583 Se\n0.499991 0.000001 0.361417 Se\n0.499998 0.638579 1.000000 Se\n0.499996 0.361428 0.361428 Se\n0.499995 -0.000000 0.638571 Se\n-0.000002 0.187203 -0.000003 Se\n0.000001 0.812795 0.812806 Se\n0.000001 -0.000001 0.187199 Se\n0.000001 0.812802 0.999995 Se\n0.999997 0.187191 0.187197 Se\n0.999997 0.000001 0.812806 Se\n0.345617 0.499997 -0.000000 Se\n0.345617 0.499997 0.499995 Se\n0.345617 0.000002 0.500009 Se\n0.654372 0.500003 -0.000000 Se\n0.654373 0.500006 0.500004 Se\n0.654373 0.000001 0.499997 Se\n-0.000005 0.333288 0.666715 Se\n-0.000009 0.666573 0.333285 Se\n",
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{
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"structure_string": "Ta1 Co3\n1.0\n3.638013 0.000000 0.000000\n0.000000 3.638013 0.000000\n0.000000 0.000000 3.638013\nTa Co\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n",
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{
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"structure_string": "Si3 O6\n1.0\n2.552688 -4.421385 0.000000\n2.552688 4.421385 0.000000\n0.000000 0.000000 5.591364\nSi O\n3 6\ndirect\n0.000000 0.500000 0.333333 Si\n0.500000 0.500000 0.666667 Si\n0.500000 0.000000 0.000000 Si\n0.583467 0.791733 0.833333 O\n0.791733 0.583467 0.500000 O\n0.791733 0.208267 0.166667 O\n0.416533 0.208267 0.833333 O\n0.208267 0.416533 0.500000 O\n0.208267 0.791733 0.166667 O\n",
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{
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"density_atomic": 0.029434307101287242,
"volume": 67.94792189664062,
"volume_molar": 20.459597500552803,
"formula_full": "Tb1 Nd1",
"formula_reduced": "TbNd",
"formula_anonymous": "AB",
"energy": -9.3430608,
"energy_per_atom": -4.6715304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.3430608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.372000Z",
"spacegroup": 187
},
{
"id": "mp-1011375",
"created_at": "2022-09-04T14:48:05.704072Z",
"structure_string": "Ce1 Se2\n1.0\n-1.918613 1.918613 4.719616\n1.918613 -1.918613 4.719616\n1.918613 1.918613 -4.719616\nCe Se\n1 2\ndirect\n0.500000 0.500000 0.000000 Ce\n0.846455 0.846455 0.000000 Se\n0.153545 0.153545 0.000000 Se\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 7.121580729585028,
"density_atomic": 0.04316977976024919,
"volume": 69.49305779786269,
"volume_molar": 13.94989919671816,
"formula_full": "Ce1 Se2",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -18.24638891,
"energy_per_atom": -6.082129636666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.30238891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.814000Z",
"spacegroup": 139
}
]
}