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{
"id": "mp-559521",
"created_at": "2022-09-04T14:48:12.229500Z",
"structure_string": "In1 Bi2 S4 Cl1\n1.0\n1.971382 6.301410 0.000000\n-1.971382 6.301410 0.000000\n0.000000 3.711059 7.771656\nIn Bi S Cl\n1 2 4 1\ndirect\n0.000000 0.000000 0.000000 In\n0.795659 0.795659 0.724841 Bi\n0.204341 0.204341 0.275159 Bi\n0.163400 0.163400 0.683118 S\n0.374586 0.374586 0.945921 S\n0.836600 0.836600 0.316882 S\n0.625414 0.625414 0.054079 S\n0.500000 0.500000 0.500000 Cl\n",
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{
"id": "mp-1245236",
"created_at": "2022-09-04T14:48:16.294051Z",
"structure_string": "Zn50 S50\n1.0\n13.581037 0.050392 0.460622\n0.038832 13.318602 -0.312198\n0.456497 -0.282759 13.252382\nZn S\n50 50\ndirect\n0.397645 0.017613 0.073406 Zn\n0.488381 0.306152 0.470371 Zn\n0.739230 0.003166 0.741900 Zn\n0.629447 0.065601 0.982198 Zn\n0.301911 0.295703 0.451046 Zn\n0.679653 0.691299 0.187934 Zn\n0.751323 0.119438 0.253749 Zn\n0.045898 0.124322 0.368167 Zn\n0.856243 0.643218 0.752734 Zn\n0.076285 0.958407 0.178086 Zn\n0.767361 0.223353 0.883363 Zn\n0.767671 0.542667 0.992343 Zn\n0.276846 0.620937 0.619535 Zn\n0.813727 0.871629 0.989923 Zn\n0.628774 0.785363 0.603008 Zn\n0.743506 0.331767 0.106985 Zn\n0.429723 0.581810 0.095809 Zn\n0.072884 0.961851 0.735122 Zn\n0.005407 0.383587 0.997913 Zn\n0.036196 0.671241 0.716061 Zn\n0.115425 0.694079 0.129455 Zn\n0.238798 0.859025 0.970148 Zn\n0.606301 0.274443 0.668593 Zn\n0.199704 0.999391 0.556664 Zn\n0.811133 0.561776 0.505686 Zn\n0.940500 0.783207 0.116287 Zn\n0.575977 0.345394 0.864576 Zn\n0.133511 0.348297 0.622646 Zn\n0.891446 0.209299 0.608578 Zn\n0.437731 0.264798 0.782723 Zn\n0.788181 0.316597 0.393218 Zn\n0.314662 0.011288 0.804684 Zn\n0.877149 0.041767 0.142294 Zn\n0.222923 0.145554 0.127348 Zn\n0.440046 0.659953 0.788530 Zn\n0.506018 0.886870 0.867094 Zn\n0.755132 0.971860 0.467600 Zn\n0.149379 0.535184 0.410935 Zn\n0.234993 0.520320 0.895352 Zn\n0.319251 0.034186 0.323475 Zn\n0.996548 0.651145 0.987202 Zn\n0.555031 0.930486 0.385656 Zn\n0.274415 0.341754 0.719993 Zn\n0.044948 0.793882 0.359616 Zn\n0.173298 0.823472 0.572119 Zn\n0.921488 0.527313 0.241933 Zn\n0.974819 0.493467 0.737625 Zn\n0.204902 0.455674 0.126155 Zn\n0.382714 0.218124 0.611096 Zn\n0.418333 0.718155 0.356162 Zn\n0.537790 0.933524 0.031534 S\n0.690676 0.285267 0.258476 S\n0.889847 0.457554 0.401423 S\n0.263786 0.033804 0.976483 S\n0.304172 0.581452 0.334266 S\n0.785285 0.025557 0.912104 S\n0.204230 0.842984 0.141015 S\n0.058826 0.637465 0.299398 S\n0.469263 0.086058 0.783144 S\n0.977326 0.327594 0.699940 S\n0.064403 0.517313 0.890299 S\n0.839478 0.691623 0.921609 S\n0.100192 0.808831 0.794698 S\n0.325412 0.354879 0.910620 S\n0.766610 0.671046 0.623898 S\n0.041749 0.419330 0.163032 S\n0.977855 0.934701 0.032484 S\n0.621800 0.240174 0.994995 S\n0.354383 0.821126 0.832580 S\n0.099758 0.247350 0.934355 S\n0.670099 0.817821 0.438135 S\n0.839428 0.366810 0.963059 S\n0.371278 0.137964 0.200387 S\n0.988264 0.941871 0.341126 S\n0.216031 0.290429 0.012826 S\n0.207308 0.118896 0.436764 S\n0.511783 0.686580 0.205278 S\n0.635085 0.357756 0.521151 S\n0.393738 0.456036 0.308872 S\n0.127981 0.650510 0.558436 S\n0.769235 0.541223 0.166350 S\n0.638228 0.867250 0.756177 S\n0.516668 0.654415 0.621694 S\n0.197381 0.080729 0.716516 S\n0.850870 0.941192 0.606027 S\n0.888611 0.179930 0.437515 S\n0.969633 0.037519 0.627749 S\n0.777164 0.827367 0.159995 S\n0.148916 0.369273 0.444962 S\n0.400092 0.717091 0.548059 S\n0.521757 0.618892 0.935030 S\n0.394332 0.894932 0.373689 S\n0.745784 0.182597 0.715943 S\n0.257477 0.603273 0.048850 S\n0.381801 0.418383 0.156646 S\n0.646354 0.073666 0.393341 S\n0.504131 0.092229 0.626008 S\n0.632598 0.513271 0.890346 S\n0.327851 0.530950 0.744811 S\n0.066149 0.135259 0.191847 S\n",
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"density": 3.3818512427536533,
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"volume_molar": 14.411337603209809,
"formula_full": "Zn50 S50",
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"energy": -333.21197957,
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"spacegroup": 1
},
{
"id": "mp-1102955",
"created_at": "2022-09-04T14:48:04.551065Z",
"structure_string": "La2 Si4 Rh6\n1.0\n0.000000 0.000000 5.661524\n3.600316 4.930604 2.830762\n-3.600316 4.930604 2.830762\nLa Si Rh\n2 4 6\ndirect\n0.540767 0.750000 0.750000 La\n0.459233 0.250000 0.250000 La\n0.225192 0.578314 0.578314 Si\n0.774808 0.421686 0.421686 Si\n0.118179 0.078314 0.078314 Si\n0.881821 0.921686 0.921686 Si\n0.500000 0.215333 0.784667 Rh\n0.000000 0.715333 0.284667 Rh\n0.500000 0.784667 0.215333 Rh\n0.000000 0.284667 0.715333 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 12,
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"elements": [
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"density": 8.323904780931999,
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"volume": 201.00371885075168,
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"formula_full": "La2 Si4 Rh6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 74
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{
"id": "mp-1214534",
"created_at": "2022-09-04T14:48:04.532604Z",
"structure_string": "Ba10 Lu4 Zr2 Al4 O26\n1.0\n2.987671 -5.174798 0.000000\n2.987671 5.174798 0.000000\n0.000000 0.000000 24.920531\nBa Lu Zr Al O\n10 4 2 4 26\ndirect\n0.333333 0.666667 0.542891 Ba\n0.666667 0.333333 0.457109 Ba\n0.666667 0.333333 0.042891 Ba\n0.333333 0.666667 0.957109 Ba\n0.000000 0.000000 0.138843 Ba\n0.000000 0.000000 0.861157 Ba\n0.000000 0.000000 0.638843 Ba\n0.000000 0.000000 0.361157 Ba\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.103803 Lu\n0.666667 0.333333 0.896197 Lu\n0.666667 0.333333 0.603803 Lu\n0.333333 0.666667 0.396197 Lu\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.680379 Al\n0.666667 0.333333 0.319621 Al\n0.666667 0.333333 0.180379 Al\n0.333333 0.666667 0.819621 Al\n0.503751 0.007502 0.157798 O\n0.496249 0.992498 0.842202 O\n0.992498 0.496249 0.157798 O\n0.496249 0.992498 0.657798 O\n0.007502 0.503751 0.842202 O\n0.503751 0.007502 0.342202 O\n0.503751 0.496249 0.157798 O\n0.007502 0.503751 0.657798 O\n0.496249 0.503751 0.842202 O\n0.992498 0.496249 0.342202 O\n0.496249 0.503751 0.657798 O\n0.503751 0.496249 0.342202 O\n0.163749 0.327499 0.051355 O\n0.836251 0.672501 0.948645 O\n0.672501 0.836251 0.051355 O\n0.836251 0.672501 0.551355 O\n0.327499 0.163749 0.948645 O\n0.163749 0.327499 0.448645 O\n0.163749 0.836251 0.051355 O\n0.327499 0.163749 0.551355 O\n0.836251 0.163749 0.948645 O\n0.672501 0.836251 0.448645 O\n0.836251 0.163749 0.551355 O\n0.163749 0.836251 0.448645 O\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n",
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],
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"density": 5.989654567025948,
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"volume": 770.572419897165,
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"formula_full": "Ba10 Lu4 Zr2 Al4 O26",
"formula_reduced": "Ba5Lu2ZrAl2O13",
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{
"id": "mp-864954",
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"structure_string": "Mg2 Mo2 N4\n1.0\n1.467243 -2.541340 0.000000\n1.467243 2.541340 0.000000\n0.000000 0.000000 10.604531\nMg Mo N\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.750000 Mo\n0.666667 0.333333 0.250000 Mo\n0.666667 0.333333 0.627370 N\n0.666667 0.333333 0.872630 N\n0.333333 0.666667 0.127370 N\n0.333333 0.666667 0.372630 N\n",
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"formula_full": "Mg2 Mo2 N4",
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{
"id": "mp-28276",
"created_at": "2022-09-04T14:48:13.208925Z",
"structure_string": "K8 Pr4 Br20\n1.0\n8.648968 0.000000 0.000000\n0.000000 9.287558 0.000000\n0.000000 0.000000 13.702380\nK Pr Br\n8 4 20\ndirect\n0.443320 0.505189 0.672325 K\n0.943320 0.494811 0.827675 K\n0.556680 0.005189 0.327675 K\n0.056680 0.994811 0.172325 K\n0.556680 0.494811 0.327675 K\n0.056680 0.505189 0.172325 K\n0.443320 0.994811 0.672325 K\n0.943320 0.005189 0.827675 K\n0.921995 0.750000 0.505888 Pr\n0.578005 0.750000 0.005888 Pr\n0.078005 0.250000 0.494112 Pr\n0.421995 0.250000 0.994112 Pr\n0.575182 0.750000 0.507565 Br\n0.333049 0.954986 0.924234 Br\n0.833049 0.045014 0.575766 Br\n0.666951 0.454986 0.075766 Br\n0.075182 0.250000 0.992435 Br\n0.660189 0.750000 0.795207 Br\n0.924818 0.750000 0.007565 Br\n0.424818 0.250000 0.492435 Br\n0.123109 0.750000 0.681517 Br\n0.160189 0.250000 0.704793 Br\n0.339811 0.250000 0.204793 Br\n0.839811 0.750000 0.295207 Br\n0.666951 0.045014 0.075766 Br\n0.623109 0.250000 0.818483 Br\n0.876891 0.250000 0.318483 Br\n0.376891 0.750000 0.181517 Br\n0.833049 0.454986 0.575766 Br\n0.333049 0.545014 0.924234 Br\n0.166951 0.954986 0.424234 Br\n0.166951 0.545014 0.424234 Br\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.7331392727705586,
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"volume": 1100.6819297247905,
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"formula_full": "K8 Pr4 Br20",
"formula_reduced": "K2PrBr5",
"formula_anonymous": "AB2C5",
"energy": -131.3503815,
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"spacegroup": 62
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{
"id": "mp-631331",
"created_at": "2022-09-04T14:48:16.329698Z",
"structure_string": "Si2 Hg1 Te1\n1.0\n0.000000 3.522773 3.522773\n3.522773 0.000000 3.522773\n3.522773 3.522773 0.000000\nSi Hg Te\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Si\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
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"elements": [
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"density": 7.299690371964529,
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"volume": 87.4347299206986,
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"formula_full": "Si2 Hg1 Te1",
"formula_reduced": "Si2HgTe",
"formula_anonymous": "ABC2",
"energy": -12.1772865,
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"spacegroup": 225
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{
"id": "mp-24227",
"created_at": "2022-09-04T14:48:13.287565Z",
"structure_string": "H8 Pt1 N2 Cl6\n1.0\n0.000000 5.006065 5.006065\n5.006065 0.000000 5.006065\n5.006065 5.006065 0.000000\nH Pt N Cl\n8 1 2 6\ndirect\n0.690449 0.928652 0.690449 H\n0.309551 0.309551 0.309551 H\n0.071348 0.309551 0.309551 H\n0.309551 0.309551 0.071348 H\n0.928652 0.690449 0.690449 H\n0.690449 0.690449 0.928652 H\n0.690449 0.690449 0.690449 H\n0.309551 0.071348 0.309551 H\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.764909 0.764909 0.235091 Cl\n0.764909 0.235091 0.764909 Cl\n0.235091 0.764909 0.235091 Cl\n0.235091 0.764909 0.764909 Cl\n0.764909 0.235091 0.235091 Cl\n0.235091 0.235091 0.764909 Cl\n",
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"formula_full": "H8 Pt1 N2 Cl6",
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{
"id": "mp-3463",
"created_at": "2022-09-04T14:48:16.482581Z",
"structure_string": "Ca2 Ti4 O8\n1.0\n1.538833 -4.912189 0.000000\n1.538833 4.912189 0.000000\n0.000000 0.000000 10.147750\nCa Ti O\n2 4 8\ndirect\n0.620165 0.379835 0.750000 Ca\n0.379835 0.620165 0.250000 Ca\n0.124122 0.875878 0.064648 Ti\n0.875878 0.124122 0.935352 Ti\n0.124122 0.875878 0.435352 Ti\n0.875878 0.124122 0.564648 Ti\n0.767022 0.232978 0.393480 O\n0.232978 0.767022 0.606520 O\n0.232978 0.767022 0.893480 O\n0.767022 0.232978 0.106520 O\n0.061710 0.938290 0.250000 O\n0.938290 0.061710 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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