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{
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"results": [
{
"id": "mp-505632",
"created_at": "2022-09-04T14:42:42.597127Z",
"structure_string": "Cs2 Fe2 S4\n1.0\n-2.711744 3.554114 5.998210\n2.711744 -3.554114 5.998210\n2.711744 3.554114 -5.998210\nCs Fe S\n2 2 4\ndirect\n0.327777 0.827777 0.500000 Cs\n0.672223 0.172223 0.500000 Cs\n0.000000 0.746648 0.746648 Fe\n0.000000 0.253352 0.253352 Fe\n0.242872 0.500000 0.742872 S\n0.757128 0.500000 0.257128 S\n0.141937 0.141937 0.000000 S\n0.858063 0.858063 0.000000 S\n",
"nsites": 8,
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"elements": [
"Cs",
"Fe",
"S"
],
"chemical_system": "Cs-Fe-S",
"density": 3.631889714940572,
"density_atomic": 0.0345961910956658,
"volume": 231.23932856880992,
"volume_molar": 17.406947323615782,
"formula_full": "Cs2 Fe2 S4",
"formula_reduced": "CsFeS2",
"formula_anonymous": "ABC2",
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},
{
"id": "mp-1026586",
"created_at": "2022-09-04T14:42:42.597875Z",
"structure_string": "Cs1 Hf1 Mg14\n1.0\n6.572488 -0.081399 0.000000\n-3.356738 5.814040 0.000000\n0.000000 0.000000 10.519720\nCs Hf Mg\n1 1 14\ndirect\n0.164219 0.332109 0.125000 Cs\n0.191421 0.845710 0.125000 Hf\n0.169491 0.334745 0.625000 Mg\n0.164687 0.832343 0.625000 Mg\n0.666626 0.334444 0.125000 Mg\n0.667736 0.338887 0.625000 Mg\n0.666626 0.832182 0.125000 Mg\n0.667736 0.828848 0.625000 Mg\n0.334105 0.151342 0.386349 Mg\n0.334105 0.151342 0.863651 Mg\n0.334105 0.682763 0.386349 Mg\n0.334105 0.682763 0.863651 Mg\n0.814173 0.157087 0.392453 Mg\n0.814173 0.157087 0.857547 Mg\n0.838346 0.669174 0.369158 Mg\n0.838346 0.669174 0.880842 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Hf",
"Mg"
],
"chemical_system": "Cs-Hf-Mg",
"density": 2.7113046583384874,
"density_atomic": 0.04008893398609984,
"volume": 399.112633065966,
"volume_molar": 15.021952846359234,
"formula_full": "Cs1 Hf1 Mg14",
"formula_reduced": "CsHfMg14",
"formula_anonymous": "ABC14",
"energy": -29.53730344,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.698000Z",
"spacegroup": 38
},
{
"id": "mp-667363",
"created_at": "2022-09-04T14:42:42.614742Z",
"structure_string": "Al24 P24 O96\n1.0\n8.635856 0.000000 0.000000\n0.000000 14.020491 0.000000\n0.000000 0.000000 24.369453\nAl P O\n24 24 96\ndirect\n0.998403 0.207335 0.666912 Al\n0.012631 0.393746 0.061523 Al\n0.999146 0.889446 0.773930 Al\n0.003770 0.291213 0.831062 Al\n0.488474 0.895920 0.439249 Al\n0.009708 0.393314 0.274442 Al\n0.503770 0.291213 0.168938 Al\n0.498403 0.792665 0.666912 Al\n0.999146 0.110554 0.226070 Al\n0.512631 0.606254 0.061523 Al\n0.499146 0.110554 0.773930 Al\n0.509708 0.393314 0.725558 Al\n0.509708 0.606686 0.274442 Al\n0.998403 0.792665 0.333088 Al\n0.988474 0.104080 0.439249 Al\n0.498403 0.207335 0.333088 Al\n0.009708 0.606686 0.725558 Al\n0.012631 0.606254 0.938477 Al\n0.003770 0.708787 0.168938 Al\n0.499146 0.889446 0.226070 Al\n0.512631 0.393746 0.938477 Al\n0.503770 0.708787 0.831062 Al\n0.988474 0.895920 0.560751 Al\n0.488474 0.104080 0.560751 Al\n0.125135 0.209102 0.335781 P\n0.133330 0.390171 0.938018 P\n0.121315 0.103742 0.775296 P\n0.133330 0.609829 0.061982 P\n0.615058 0.892787 0.560422 P\n0.625135 0.209102 0.664219 P\n0.621315 0.896258 0.775296 P\n0.131656 0.706069 0.831728 P\n0.636722 0.392000 0.275271 P\n0.633330 0.609829 0.938018 P\n0.121315 0.896258 0.224704 P\n0.615058 0.107213 0.439578 P\n0.131656 0.293931 0.168272 P\n0.125135 0.790898 0.664219 P\n0.115058 0.107213 0.560422 P\n0.631656 0.706069 0.168272 P\n0.625135 0.790898 0.335781 P\n0.631656 0.293931 0.831728 P\n0.633330 0.390171 0.061982 P\n0.115058 0.892787 0.439578 P\n0.136722 0.392000 0.724729 P\n0.636722 0.608000 0.724729 P\n0.136722 0.608000 0.275271 P\n0.621315 0.103742 0.224704 P\n0.577004 0.814609 0.602347 O\n0.546661 0.011462 0.420581 O\n0.604355 0.633993 0.785151 O\n0.104355 0.366007 0.785151 O\n0.596713 0.685019 0.107932 O\n0.561154 0.317878 0.101829 O\n0.078099 0.491038 0.922950 O\n0.047972 0.323676 0.686552 O\n0.805421 0.308480 0.820444 O\n0.601073 0.685682 0.319876 O\n0.051435 0.138170 0.504411 O\n0.077004 0.185391 0.602347 O\n0.101073 0.314318 0.319876 O\n0.790063 0.096267 0.444037 O\n0.070554 0.127300 0.716217 O\n0.050466 0.857131 0.707164 O\n0.101073 0.685682 0.680124 O\n0.046661 0.011462 0.579419 O\n0.039877 0.636579 0.794955 O\n0.798062 0.886308 0.779770 O\n0.577004 0.185391 0.397653 O\n0.547972 0.323676 0.313448 O\n0.539877 0.636579 0.205045 O\n0.551435 0.138170 0.495589 O\n0.570554 0.872700 0.716217 O\n0.044407 0.828847 0.183054 O\n0.550466 0.857131 0.292836 O\n0.544407 0.828847 0.816946 O\n0.050257 0.810403 0.608355 O\n0.604355 0.366007 0.214849 O\n0.047972 0.676324 0.313448 O\n0.305421 0.308480 0.179556 O\n0.298062 0.886308 0.220230 O\n0.298062 0.113692 0.779770 O\n0.790063 0.903733 0.555963 O\n0.077004 0.814609 0.397653 O\n0.046661 0.988538 0.420581 O\n0.546661 0.988538 0.579419 O\n0.585863 0.190097 0.820067 O\n0.081165 0.637184 0.003632 O\n0.310717 0.387025 0.934126 O\n0.550257 0.810403 0.391645 O\n0.810988 0.384859 0.286462 O\n0.078099 0.508962 0.077050 O\n0.810717 0.387025 0.065874 O\n0.085863 0.809903 0.820067 O\n0.539877 0.363421 0.794955 O\n0.050466 0.142869 0.292836 O\n0.550257 0.189597 0.608355 O\n0.096713 0.314981 0.107932 O\n0.072207 0.001819 0.789824 O\n0.290063 0.096267 0.555963 O\n0.083815 0.506017 0.288096 O\n0.547972 0.676324 0.686552 O\n0.083815 0.493983 0.711904 O\n0.310988 0.384859 0.713538 O\n0.805421 0.691520 0.179556 O\n0.061154 0.317878 0.898171 O\n0.039877 0.363421 0.205045 O\n0.299325 0.811513 0.661226 O\n0.050257 0.189597 0.391645 O\n0.810717 0.612975 0.934126 O\n0.578099 0.491038 0.077050 O\n0.310717 0.612975 0.065874 O\n0.070554 0.872700 0.283783 O\n0.072207 0.998181 0.210176 O\n0.578099 0.508962 0.922950 O\n0.601073 0.314318 0.680124 O\n0.798062 0.113692 0.220230 O\n0.051435 0.861830 0.495589 O\n0.561154 0.682122 0.898171 O\n0.550466 0.142869 0.707164 O\n0.085863 0.190097 0.179933 O\n0.596713 0.314981 0.892068 O\n0.581165 0.362816 0.003632 O\n0.299325 0.188487 0.338774 O\n0.310988 0.615141 0.286462 O\n0.572207 0.001819 0.210176 O\n0.570554 0.127300 0.283783 O\n0.061154 0.682122 0.101829 O\n0.583815 0.506017 0.711904 O\n0.799325 0.811513 0.338774 O\n0.572207 0.998181 0.789824 O\n0.081165 0.362816 0.996368 O\n0.810988 0.615141 0.713538 O\n0.585863 0.809903 0.179933 O\n0.290063 0.903733 0.444037 O\n0.104355 0.633993 0.214849 O\n0.096713 0.685019 0.892068 O\n0.551435 0.861830 0.504411 O\n0.583815 0.493983 0.288096 O\n0.305421 0.691520 0.820444 O\n0.044407 0.171153 0.816946 O\n0.544407 0.171153 0.183054 O\n0.581165 0.637184 0.996368 O\n0.799325 0.188487 0.661226 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.6471686861155168,
"density_atomic": 0.04880317715057214,
"volume": 2950.6275699165585,
"volume_molar": 12.339648997482122,
"formula_full": "Al24 P24 O96",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1142.16751586,
"energy_per_atom": -7.93171886013889,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 5.5568,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.592000Z",
"spacegroup": 27
},
{
"id": "mp-1105291",
"created_at": "2022-09-04T14:42:42.618114Z",
"structure_string": "Li4 Mn2 Sn2 S8\n1.0\n6.877299 0.000000 0.000000\n0.000000 6.484994 0.000000\n0.000000 6.442256 8.050245\nLi Mn Sn S\n4 2 2 8\ndirect\n0.338262 0.160999 0.231249 Li\n0.661738 0.160999 0.731249 Li\n0.831328 0.919746 0.475446 Li\n0.168672 0.919746 0.975446 Li\n0.171143 0.419633 0.473504 Mn\n0.828857 0.419633 0.973504 Mn\n0.671693 0.664826 0.228339 Sn\n0.328307 0.664826 0.728339 Sn\n0.337700 0.544241 0.228045 S\n0.662300 0.544241 0.728045 S\n0.838735 0.298864 0.475548 S\n0.161265 0.298864 0.975548 S\n0.832779 0.782070 0.980646 S\n0.167221 0.782070 0.480646 S\n0.676078 0.044550 0.222324 S\n0.323922 0.044550 0.722324 S\n",
"nsites": 16,
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"elements": [
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"Mn",
"Sn",
"S"
],
"chemical_system": "Li-Mn-S-Sn",
"density": 2.9210631467777346,
"density_atomic": 0.044563921436657446,
"volume": 359.03483096168236,
"volume_molar": 13.513489311212858,
"formula_full": "Li4 Mn2 Sn2 S8",
"formula_reduced": "Li2MnSnS4",
"formula_anonymous": "ABC2D4",
"energy": -84.60214049,
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"updated_at": "2021-11-28T01:35:55.379000Z",
"spacegroup": 7
},
{
"id": "mp-1219399",
"created_at": "2022-09-04T14:42:42.627057Z",
"structure_string": "Sm2 Fe20 Si2 C1\n1.0\n0.012582 0.036125 6.368382\n-4.988426 5.100473 3.202404\n-5.004303 -5.103798 -3.222334\nSm Fe Si C\n2 20 2 1\ndirect\n0.375968 0.748545 0.254094 Sm\n0.624032 0.251455 0.745906 Sm\n0.177292 0.583303 0.825206 Fe\n0.433543 0.324014 0.078852 Fe\n0.275137 0.419934 0.333478 Fe\n0.861303 0.838130 0.918747 Fe\n0.199764 0.164783 0.422639 Fe\n0.441293 0.920444 0.672236 Fe\n0.255202 0.678972 0.577898 Fe\n0.858531 0.076947 0.177524 Fe\n0.822708 0.416697 0.174794 Fe\n0.566457 0.675986 0.921148 Fe\n0.724863 0.580066 0.666522 Fe\n0.138697 0.161870 0.081253 Fe\n0.800236 0.835217 0.577361 Fe\n0.558707 0.079556 0.327764 Fe\n0.744798 0.321028 0.422102 Fe\n0.141469 0.923053 0.822476 Fe\n0.121989 0.247226 0.749201 Fe\n0.878011 0.752774 0.250799 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 C\n",
"nsites": 25,
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"elements": [
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"Fe",
"Si",
"C"
],
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"density": 7.6260625677300915,
"density_atomic": 0.07727347169428533,
"volume": 323.5262950124298,
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"formula_full": "Sm2 Fe20 Si2 C1",
"formula_reduced": "Sm2Fe20Si2C",
"formula_anonymous": "AB2C2D20",
"energy": -201.54377048,
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"updated_at": "2021-11-28T01:35:49.804000Z",
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},
{
"id": "mp-1184626",
"created_at": "2022-09-04T14:42:42.627897Z",
"structure_string": "Hf3 Be1\n1.0\n-2.092000 2.092000 4.353046\n2.092000 -2.092000 4.353046\n2.092000 2.092000 -4.353046\nHf Be\n3 1\ndirect\n0.750000 0.250000 0.500000 Hf\n0.250000 0.750000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Be\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Be-Hf",
"density": 11.864683605647198,
"density_atomic": 0.052490823121748076,
"volume": 76.203796437376,
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"formula_full": "Hf3 Be1",
"formula_reduced": "Hf3Be",
"formula_anonymous": "AB3",
"energy": -33.19416646,
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"energy_uncorrected": -33.19416646,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:48.793000Z",
"spacegroup": 139
},
{
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"formula_anonymous": "A3B4C6D24",
"energy": -603.38273669,
"energy_per_atom": -8.15382076608108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.80673669,
"band_gap": 2.0379,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.399000Z",
"spacegroup": 4
},
{
"id": "mp-1176780",
"created_at": "2022-09-04T14:42:42.643621Z",
"structure_string": "Li2 Co2 S4\n1.0\n3.407533 0.000000 0.000000\n0.000000 5.687326 0.000000\n0.000000 0.002482 5.902153\nLi Co S\n2 2 4\ndirect\n0.258225 0.500000 0.750000 Li\n0.741775 0.500000 0.250000 Li\n0.749345 0.000000 0.250000 Co\n0.250655 0.000000 0.750000 Co\n0.249146 0.201706 0.082605 S\n0.750854 0.201706 0.582605 S\n0.750854 0.798294 0.917395 S\n0.249146 0.798294 0.417395 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Co",
"S"
],
"chemical_system": "Co-Li-S",
"density": 3.774659685985165,
"density_atomic": 0.06994091831561465,
"volume": 114.3822556618328,
"volume_molar": 8.610325550523301,
"formula_full": "Li2 Co2 S4",
"formula_reduced": "LiCoS2",
"formula_anonymous": "ABC2",
"energy": -42.65047649,
"energy_per_atom": -5.33130956125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.63847649,
"band_gap": 0.6074999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.568000Z",
"spacegroup": 13
}
]
}