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{
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"results": [
{
"id": "mp-3359",
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"structure_string": "Ba2 Sn1 O4\n1.0\n-2.111962 2.111962 6.720399\n2.111962 -2.111962 6.720399\n2.111962 2.111962 -6.720399\nBa Sn O\n2 1 4\ndirect\n0.645520 0.645520 0.000000 Ba\n0.354480 0.354480 0.000000 Ba\n0.000000 0.000000 0.000000 Sn\n0.844319 0.844319 0.000000 O\n0.155681 0.155681 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"volume": 119.90222696830388,
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"formula_full": "Ba2 Sn1 O4",
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{
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"structure_string": "Li1 Zn1 Ni2\n1.0\n0.000000 2.859519 2.859519\n2.859519 0.000000 2.859519\n2.859519 2.859519 0.000000\nLi Zn Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
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"formula_full": "Li1 Zn1 Ni2",
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{
"id": "mp-541375",
"created_at": "2022-09-04T14:43:55.883579Z",
"structure_string": "Cd4 H16 Br12 N4\n1.0\n4.390028 0.000000 0.000000\n0.000000 9.213814 0.000000\n0.000000 0.000000 16.164504\nCd H Br N\n4 16 12 4\ndirect\n0.750000 0.332558 0.558679 Cd\n0.250000 0.667442 0.441321 Cd\n0.750000 0.832558 0.941321 Cd\n0.250000 0.167442 0.058679 Cd\n0.750000 0.177040 0.337307 H\n0.250000 0.822960 0.662693 H\n0.750000 0.677040 0.162693 H\n0.250000 0.322960 0.837307 H\n0.750000 0.011761 0.385791 H\n0.250000 0.988239 0.614209 H\n0.750000 0.511761 0.114209 H\n0.250000 0.488239 0.885791 H\n0.560144 0.034559 0.296214 H\n0.060144 0.965441 0.703786 H\n0.939856 0.534559 0.203786 H\n0.439856 0.465441 0.796214 H\n0.439856 0.965441 0.703786 H\n0.939856 0.034559 0.296214 H\n0.060144 0.465441 0.796214 H\n0.560144 0.534559 0.203786 H\n0.750000 0.217860 0.711174 Br\n0.250000 0.782140 0.288826 Br\n0.750000 0.717860 0.788826 Br\n0.250000 0.282140 0.211174 Br\n0.250000 0.163099 0.500967 Br\n0.750000 0.836901 0.499033 Br\n0.250000 0.663099 0.999033 Br\n0.750000 0.336901 0.000967 Br\n0.750000 0.465178 0.401649 Br\n0.250000 0.534822 0.598351 Br\n0.750000 0.965178 0.098351 Br\n0.250000 0.034822 0.901649 Br\n0.750000 0.066003 0.329275 N\n0.250000 0.933997 0.670725 N\n0.750000 0.566003 0.170725 N\n0.250000 0.433997 0.829275 N\n",
"nsites": 36,
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"elements": [
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"N"
],
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"volume": 653.8364292322751,
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"formula_full": "Cd4 H16 Br12 N4",
"formula_reduced": "CdH4Br3N",
"formula_anonymous": "ABC3D4",
"energy": -141.92824141,
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"spacegroup": 62
},
{
"id": "mp-1227287",
"created_at": "2022-09-04T14:43:55.920910Z",
"structure_string": "Cr30 As11 C4\n1.0\n0.000000 0.000000 -3.001038\n-3.245833 -5.621948 0.000000\n-22.686457 16.845997 0.000000\nCr As C\n30 11 4\ndirect\n0.000000 0.272369 0.000000 Cr\n0.000000 0.833103 0.204049 Cr\n0.000000 0.431062 0.401108 Cr\n0.000000 0.029954 0.598892 Cr\n0.000000 0.629054 0.795951 Cr\n0.000000 0.462425 0.158840 Cr\n0.000000 0.062678 0.355440 Cr\n0.000000 0.662697 0.553330 Cr\n0.000000 0.259407 0.750514 Cr\n0.000000 0.840181 0.942430 Cr\n0.000000 0.897751 0.057570 Cr\n0.000000 0.508893 0.249486 Cr\n0.000000 0.109366 0.446670 Cr\n0.000000 0.707238 0.644560 Cr\n0.000000 0.303585 0.841160 Cr\n0.500000 0.607956 0.000000 Cr\n0.500000 0.220768 0.202844 Cr\n0.500000 0.819791 0.400822 Cr\n0.500000 0.418969 0.599178 Cr\n0.500000 0.017925 0.797156 Cr\n0.500000 0.248032 0.084690 Cr\n0.500000 0.831764 0.279803 Cr\n0.500000 0.430673 0.476862 Cr\n0.500000 0.026098 0.674282 Cr\n0.500000 0.605351 0.868970 Cr\n0.500000 0.736381 0.131030 Cr\n0.500000 0.351816 0.325718 Cr\n0.500000 0.953811 0.523138 Cr\n0.500000 0.551960 0.720197 Cr\n0.500000 0.163342 0.915310 Cr\n0.000000 0.062284 0.138290 As\n0.000000 0.666091 0.335358 As\n0.000000 0.267265 0.533141 As\n0.000000 0.865745 0.730892 As\n0.000000 0.467634 0.930102 As\n0.000000 0.537532 0.069898 As\n0.000000 0.134853 0.269108 As\n0.000000 0.734124 0.466859 As\n0.000000 0.330733 0.664642 As\n0.000000 0.923994 0.861710 As\n0.500000 0.998293 0.000000 As\n0.500000 0.609188 0.205754 C\n0.500000 0.202353 0.400777 C\n0.500000 0.801576 0.599223 C\n0.500000 0.403434 0.794246 C\n",
"nsites": 45,
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"elements": [
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"chemical_system": "As-C-Cr",
"density": 7.385045521547353,
"density_atomic": 0.08228898411657663,
"volume": 546.8532694029822,
"volume_molar": 7.318283029802132,
"formula_full": "Cr30 As11 C4",
"formula_reduced": "Cr30As11C4",
"formula_anonymous": "A4B11C30",
"energy": -377.57844542,
"energy_per_atom": -8.390632120444444,
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"updated_at": "2021-11-28T01:36:23.753000Z",
"spacegroup": 38
},
{
"id": "mp-1195451",
"created_at": "2022-09-04T14:43:55.939619Z",
"structure_string": "Rb12 U6 Sb4 P16 S64\n1.0\n-7.501635 -13.006110 0.013441\n7.512805 -13.012559 -0.000000\n-0.009790 -8.680692 15.329977\nRb U Sb P S\n12 6 4 16 64\ndirect\n0.864061 0.240203 0.588898 Rb\n0.240167 0.306855 0.588939 Rb\n0.306864 0.864046 0.588942 Rb\n0.364061 0.806838 0.088898 Rb\n0.806864 0.740148 0.088942 Rb\n0.740167 0.364039 0.088939 Rb\n0.135988 0.759824 0.411047 Rb\n0.759871 0.693134 0.411046 Rb\n0.693160 0.135906 0.411106 Rb\n0.635988 0.193142 0.911047 Rb\n0.193160 0.259828 0.911106 Rb\n0.259871 0.635948 0.911046 Rb\n0.082204 0.250166 0.249811 U\n0.249954 0.418278 0.250016 U\n0.418256 0.081727 0.250179 U\n0.582204 0.917817 0.749811 U\n0.918257 0.749837 0.750179 U\n0.749954 0.581751 0.750016 U\n0.461223 0.460749 0.616975 Sb\n0.961223 0.961053 0.116975 Sb\n0.538739 0.539292 0.383026 Sb\n0.038739 0.038943 0.883026 Sb\n0.191222 0.191373 0.425989 P\n0.691222 0.691416 0.925989 P\n0.808502 0.808663 0.574001 P\n0.308502 0.308834 0.074001 P\n0.541360 0.187468 0.665340 P\n0.187850 0.605886 0.665094 P\n0.605956 0.541241 0.664971 P\n0.041360 0.105833 0.165340 P\n0.105956 0.687832 0.164971 P\n0.687850 0.041169 0.165094 P\n0.458919 0.812155 0.334786 P\n0.812491 0.394093 0.334787 P\n0.394067 0.458693 0.335033 P\n0.958919 0.894141 0.834786 P\n0.894067 0.312207 0.835033 P\n0.312491 0.958629 0.834787 P\n0.085148 0.336130 0.367648 S\n0.336179 0.210933 0.367351 S\n0.210907 0.085556 0.367651 S\n0.585148 0.711074 0.867648 S\n0.710907 0.835886 0.867651 S\n0.836179 0.585537 0.867351 S\n0.914711 0.663997 0.632430 S\n0.663818 0.788989 0.632590 S\n0.789166 0.914436 0.632434 S\n0.414711 0.288862 0.132430 S\n0.289166 0.163964 0.132434 S\n0.163818 0.414603 0.132590 S\n0.896533 0.231216 0.373078 S\n0.230928 0.499060 0.372954 S\n0.498953 0.896810 0.372838 S\n0.396533 0.999173 0.873078 S\n0.998953 0.731398 0.872838 S\n0.730928 0.397058 0.872954 S\n0.103276 0.768614 0.627117 S\n0.769033 0.501004 0.627054 S\n0.500795 0.103370 0.626965 S\n0.603276 0.000993 0.127117 S\n0.000795 0.268870 0.126965 S\n0.269033 0.602909 0.127054 S\n0.400318 0.304026 0.717026 S\n0.303733 0.578743 0.716968 S\n0.578632 0.400583 0.716904 S\n0.900318 0.078631 0.217026 S\n0.078632 0.803881 0.216904 S\n0.803733 0.900556 0.216968 S\n0.599706 0.695987 0.283006 S\n0.696140 0.421396 0.283066 S\n0.421313 0.599464 0.283024 S\n0.099706 0.921300 0.783006 S\n0.921313 0.196199 0.783024 S\n0.196140 0.099398 0.783065 S\n0.633748 0.262195 0.564654 S\n0.262758 0.539332 0.564586 S\n0.539321 0.633192 0.564824 S\n0.133748 0.039403 0.064654 S\n0.039321 0.762663 0.064824 S\n0.762758 0.133324 0.064586 S\n0.366329 0.737586 0.435434 S\n0.737414 0.460626 0.435287 S\n0.460685 0.366751 0.435175 S\n0.866329 0.960651 0.935434 S\n0.960685 0.237389 0.935175 S\n0.237414 0.866673 0.935287 S\n0.609504 0.078189 0.764650 S\n0.077726 0.548041 0.764718 S\n0.547372 0.609582 0.764702 S\n0.109504 0.047657 0.264650 S\n0.047372 0.578344 0.264702 S\n0.577726 0.109516 0.264717 S\n0.390461 0.921952 0.235456 S\n0.922084 0.452241 0.235173 S\n0.452508 0.390449 0.235315 S\n0.890461 0.952132 0.735456 S\n0.952508 0.421727 0.735315 S\n0.422084 0.890502 0.735173 S\n0.148098 0.148253 0.555181 S\n0.648098 0.648468 0.055181 S\n0.851813 0.851730 0.444854 S\n0.351813 0.351603 0.944854 S\n",
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"density": 3.0445972269779515,
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"volume": 2993.49295231865,
"volume_molar": 17.67376070875576,
"formula_full": "Rb12 U6 Sb4 P16 S64",
"formula_reduced": "Rb6U3Sb2(PS4)8",
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"energy": -555.01904459,
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{
"id": "mp-631353",
"created_at": "2022-09-04T14:43:55.941849Z",
"structure_string": "Mn1 Re1 Pt1\n1.0\n0.000000 2.929161 2.929161\n2.929161 0.000000 2.929161\n2.929161 2.929161 0.000000\nMn Re Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Re\n0.750000 0.750000 0.750000 Pt\n",
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"formula_full": "Mn1 Re1 Pt1",
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"updated_at": "2021-11-28T01:36:19.019000Z",
"spacegroup": 216
},
{
"id": "mp-1183986",
"created_at": "2022-09-04T14:43:55.952541Z",
"structure_string": "Ga3 Sn1\n1.0\n0.000000 3.518259 3.518259\n3.518259 0.000000 3.518259\n3.518259 3.518259 0.000000\nGa Sn\n3 1\ndirect\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Ga3 Sn1",
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"spacegroup": 225
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{
"id": "mp-776750",
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"structure_string": "Mn7 Nb1 P12 O48\n1.0\n8.495356 0.000000 0.000000\n-0.004463 8.522177 0.000000\n-0.002188 -0.006047 11.850425\nMn Nb P O\n7 1 12 48\ndirect\n0.966420 0.249825 0.382711 Mn\n0.535479 0.250382 0.619033 Mn\n0.034842 0.249817 0.882537 Mn\n0.466542 0.249647 0.117361 Mn\n0.535341 0.750720 0.880374 Mn\n0.965145 0.750613 0.116444 Mn\n0.033560 0.749509 0.618915 Mn\n0.469050 0.749720 0.375911 Nb\n0.245556 0.042202 0.504142 P\n0.750030 0.465276 0.999439 P\n0.250152 0.535989 0.000148 P\n0.757652 0.968776 0.503963 P\n0.391100 0.106793 0.854930 P\n0.109254 0.106640 0.144470 P\n0.610335 0.381546 0.354078 P\n0.891815 0.393277 0.645067 P\n0.096116 0.605371 0.353742 P\n0.390112 0.602789 0.649598 P\n0.612736 0.899574 0.136425 P\n0.891946 0.892999 0.854286 P\n0.645721 0.063544 0.578709 O\n0.864328 0.062014 0.425133 O\n0.901873 0.073974 0.841422 O\n0.604769 0.078248 0.151963 O\n0.158624 0.150381 0.421320 O\n0.340354 0.147736 0.584544 O\n0.438603 0.160613 0.972450 O\n0.060469 0.159875 0.026803 O\n0.221150 0.151452 0.824834 O\n0.279796 0.149785 0.173927 O\n0.513559 0.178271 0.772560 O\n0.989560 0.177075 0.228479 O\n0.012083 0.320968 0.728345 O\n0.488527 0.311722 0.272287 O\n0.780129 0.339142 0.324231 O\n0.721668 0.349714 0.675753 O\n0.562004 0.336224 0.473565 O\n0.938931 0.340808 0.526934 O\n0.840703 0.354225 0.919319 O\n0.657945 0.358069 0.080752 O\n0.092748 0.425460 0.340688 O\n0.400206 0.422516 0.661513 O\n0.141599 0.439625 0.923269 O\n0.357522 0.439818 0.077638 O\n0.641570 0.561018 0.922441 O\n0.859244 0.561370 0.075709 O\n0.598583 0.563616 0.342490 O\n0.901323 0.574119 0.658650 O\n0.341520 0.646181 0.920013 O\n0.158525 0.645144 0.081363 O\n0.056459 0.660141 0.472815 O\n0.437657 0.658235 0.530494 O\n0.220263 0.649655 0.676586 O\n0.268698 0.650859 0.325508 O\n0.511521 0.677899 0.729577 O\n0.978438 0.680544 0.271281 O\n0.013857 0.819662 0.772823 O\n0.492972 0.824557 0.220349 O\n0.722725 0.847432 0.822715 O\n0.779307 0.850152 0.171173 O\n0.566252 0.843998 0.019843 O\n0.939958 0.840541 0.972274 O\n0.660542 0.861196 0.423616 O\n0.843769 0.857332 0.584837 O\n0.098542 0.925621 0.158031 O\n0.401370 0.926008 0.840360 O\n0.139212 0.941971 0.579145 O\n0.351638 0.940025 0.427893 O\n",
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