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{
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"results": [
{
"id": "mp-755977",
"created_at": "2022-09-04T14:47:27.064144Z",
"structure_string": "Ca4 Pb4 I16\n1.0\n14.603721 0.000000 0.000000\n0.000000 8.040299 0.000000\n0.000000 0.139727 9.453699\nCa Pb I\n4 4 16\ndirect\n0.127110 0.596945 0.864265 Ca\n0.372890 0.596945 0.364265 Ca\n0.627110 0.403055 0.635735 Ca\n0.872890 0.403055 0.135735 Ca\n0.863430 0.891101 0.850859 Pb\n0.636570 0.891101 0.350859 Pb\n0.363430 0.108899 0.649141 Pb\n0.136570 0.108899 0.149141 Pb\n0.253388 0.906527 0.892765 I\n0.503969 0.738914 0.605999 I\n0.741558 0.569575 0.892966 I\n0.246612 0.906527 0.392765 I\n0.997669 0.737935 0.637696 I\n0.996031 0.738914 0.105999 I\n0.758442 0.569575 0.392966 I\n0.502331 0.737935 0.137696 I\n0.497669 0.262065 0.862304 I\n0.241558 0.430425 0.607034 I\n0.003969 0.261086 0.894001 I\n0.002331 0.262065 0.362304 I\n0.753388 0.093473 0.607235 I\n0.258442 0.430425 0.107034 I\n0.496031 0.261086 0.394001 I\n0.746612 0.093473 0.107235 I\n",
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"formula_full": "Ca4 Pb4 I16",
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},
{
"id": "mp-1222033",
"created_at": "2022-09-04T14:47:27.075230Z",
"structure_string": "Mn8 Zn6 Ni4 O24\n1.0\n4.260862 4.233888 0.000000\n-4.260862 4.233888 0.000000\n0.000000 4.065812 12.605682\nMn Zn Ni O\n8 6 4 24\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.160414 0.167949 0.166102 Mn\n0.839586 0.832051 0.833898 Mn\n0.167949 0.160414 0.666102 Mn\n0.832051 0.839586 0.333898 Mn\n0.500000 0.500000 0.000000 Mn\n0.300681 0.022644 0.416108 Zn\n0.977356 0.699319 0.083892 Zn\n0.634433 0.365567 0.750000 Zn\n0.022644 0.300681 0.916108 Zn\n0.699319 0.977356 0.583892 Zn\n0.365567 0.634433 0.250000 Zn\n0.166981 0.664066 0.667693 Ni\n0.833019 0.335934 0.332307 Ni\n0.664066 0.166981 0.167693 Ni\n0.335934 0.833019 0.832307 Ni\n0.076160 0.071550 0.822717 O\n0.754850 0.763410 0.487457 O\n0.399614 0.395712 0.162667 O\n0.928450 0.923840 0.677283 O\n0.604288 0.600386 0.337333 O\n0.236590 0.245150 0.012543 O\n0.384677 0.926459 0.671598 O\n0.051825 0.595406 0.343058 O\n0.704796 0.251172 0.004064 O\n0.073541 0.615323 0.828402 O\n0.748828 0.295204 0.495936 O\n0.404594 0.948175 0.156942 O\n0.245150 0.236590 0.512543 O\n0.923840 0.928450 0.177283 O\n0.600386 0.604288 0.837333 O\n0.395712 0.399614 0.662667 O\n0.071550 0.076161 0.322717 O\n0.763410 0.754850 0.987457 O\n0.948175 0.404594 0.656942 O\n0.615323 0.073541 0.328402 O\n0.295204 0.748828 0.995936 O\n0.251172 0.704796 0.504064 O\n0.926459 0.384677 0.171598 O\n0.595406 0.051825 0.843058 O\n",
"nsites": 42,
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"elements": [
"Mn",
"Zn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O-Zn",
"density": 5.296619666082868,
"density_atomic": 0.09234558007825051,
"volume": 454.8133214866442,
"volume_molar": 6.5213091464659625,
"formula_full": "Mn8 Zn6 Ni4 O24",
"formula_reduced": "Mn4Zn3(NiO6)2",
"formula_anonymous": "A2B3C4D12",
"energy": -297.97531045,
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"updated_at": "2021-11-28T01:38:08.909000Z",
"spacegroup": 15
},
{
"id": "mp-1244987",
"created_at": "2022-09-04T14:47:27.348553Z",
"structure_string": "Zn100\n1.0\n11.706464 0.331444 -0.299754\n0.351417 11.811438 -0.491175\n-0.315011 -0.493333 11.703576\nZn\n100\ndirect\n0.948285 0.646914 0.594303 Zn\n0.291274 0.108757 0.100264 Zn\n0.964411 0.217735 0.407935 Zn\n0.269466 0.625166 0.240734 Zn\n0.225154 0.129736 0.453224 Zn\n0.433616 0.878988 0.645804 Zn\n0.624232 0.901217 0.137379 Zn\n0.171050 0.190993 0.812744 Zn\n0.270937 0.305378 0.998508 Zn\n0.541205 0.755882 0.466929 Zn\n0.672320 0.321084 0.521191 Zn\n0.532903 0.304867 0.201498 Zn\n0.212982 0.730141 0.930812 Zn\n0.105386 0.100778 0.236309 Zn\n0.629987 0.222644 0.867043 Zn\n0.745520 0.729052 0.555014 Zn\n0.046737 0.346787 0.920265 Zn\n0.441738 0.953009 0.007915 Zn\n0.299161 0.993844 0.285816 Zn\n0.688703 0.629864 0.329021 Zn\n0.877245 0.309494 0.608716 Zn\n0.563004 0.590595 0.942821 Zn\n0.327645 0.405733 0.217644 Zn\n0.048975 0.890931 0.966062 Zn\n0.080749 0.794999 0.522031 Zn\n0.918023 0.488491 0.765168 Zn\n0.906131 0.206894 0.184249 Zn\n0.522837 0.681755 0.709574 Zn\n0.080021 0.562025 0.900182 Zn\n0.142641 0.412151 0.730708 Zn\n0.597852 0.540733 0.546471 Zn\n0.701414 0.200549 0.082497 Zn\n0.936669 0.078216 0.820762 Zn\n0.191466 0.820283 0.727376 Zn\n0.895949 0.409804 0.298352 Zn\n0.075370 0.536630 0.288973 Zn\n0.744997 0.639252 0.769063 Zn\n0.482944 0.363497 0.987378 Zn\n0.691213 0.686121 0.112774 Zn\n0.727201 0.206465 0.323923 Zn\n0.890314 0.380860 0.068774 Zn\n0.309144 0.718323 0.489177 Zn\n0.514308 0.265806 0.658379 Zn\n0.868015 0.677952 0.972908 Zn\n0.150964 0.804236 0.309853 Zn\n0.868913 0.029580 0.048713 Zn\n0.890551 0.589253 0.164594 Zn\n0.153160 0.321506 0.359518 Zn\n0.428614 0.146693 0.919327 Zn\n0.245287 0.508901 0.431863 Zn\n0.167339 0.610376 0.635750 Zn\n0.992247 0.729707 0.800271 Zn\n0.393726 0.800997 0.844119 Zn\n0.459292 0.960095 0.434023 Zn\n0.671185 0.420333 0.331825 Zn\n0.463037 0.577592 0.343432 Zn\n0.363048 0.208145 0.309335 Zn\n0.233359 0.874779 0.108395 Zn\n0.080903 0.109903 0.000274 Zn\n0.942006 0.850069 0.165412 Zn\n0.930207 0.691010 0.372614 Zn\n0.834894 0.878675 0.883160 Zn\n0.295468 0.314479 0.560837 Zn\n0.086397 0.694439 0.105791 Zn\n0.383728 0.533563 0.599464 Zn\n0.458807 0.377283 0.433056 Zn\n0.408841 0.795963 0.275755 Zn\n0.517066 0.093048 0.177569 Zn\n0.866321 0.025869 0.286418 Zn\n0.760577 0.817856 0.286787 Zn\n0.633358 0.791105 0.928953 Zn\n0.715293 0.414482 0.729694 Zn\n0.544339 0.055086 0.735878 Zn\n0.356836 0.553076 0.035856 Zn\n0.089477 0.230159 0.603727 Zn\n0.662901 0.863149 0.733871 Zn\n0.253321 0.928930 0.518542 Zn\n0.696791 0.412878 0.970497 Zn\n0.812890 0.500414 0.493661 Zn\n0.338241 0.104170 0.662290 Zn\n0.509339 0.462074 0.770837 Zn\n0.055411 0.989602 0.411669 Zn\n0.034117 0.443929 0.519309 Zn\n0.254246 0.991185 0.872266 Zn\n0.865791 0.897187 0.464489 Zn\n0.847289 0.279643 0.853837 Zn\n0.729432 0.152539 0.676608 Zn\n0.347491 0.321658 0.791019 Zn\n0.576522 0.511396 0.149482 Zn\n0.903858 0.891344 0.679855 Zn\n0.538320 0.160799 0.459878 Zn\n0.448775 0.747834 0.065823 Zn\n0.660742 0.955969 0.548620 Zn\n0.913598 0.086603 0.578929 Zn\n0.656172 0.015915 0.943287 Zn\n0.652154 0.007986 0.339475 Zn\n0.307665 0.560570 0.811514 Zn\n0.101797 0.296390 0.143140 Zn\n0.112134 0.018598 0.676608 Zn\n0.156736 0.485994 0.082633 Zn\n",
"nsites": 100,
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"elements": [
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],
"chemical_system": "Zn",
"density": 6.733494229205109,
"density_atomic": 0.061994603294552884,
"volume": 1613.0436309895128,
"volume_molar": 9.713975797840344,
"formula_full": "Zn100",
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"energy": -120.13688532,
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"updated_at": "2021-11-28T01:38:13.488000Z",
"spacegroup": 1
},
{
"id": "mp-28398",
"created_at": "2022-09-04T14:47:27.437937Z",
"structure_string": "Na20 Mn12 F56\n1.0\n7.549565 0.000000 0.000000\n0.000000 12.308175 0.000000\n0.000000 0.000000 12.629204\nNa Mn F\n20 12 56\ndirect\n0.823776 0.757925 0.420555 Na\n0.176224 0.257925 0.579445 Na\n0.676224 0.757925 0.920555 Na\n0.323776 0.257925 0.079445 Na\n0.732363 0.997366 0.229162 Na\n0.267637 0.497366 0.770838 Na\n0.767637 0.997366 0.729162 Na\n0.232363 0.497366 0.270838 Na\n0.797418 0.253204 0.077449 Na\n0.202582 0.753204 0.922551 Na\n0.702582 0.253204 0.577449 Na\n0.297418 0.753204 0.422551 Na\n0.721094 0.499845 0.237377 Na\n0.278906 0.999845 0.762623 Na\n0.778906 0.499845 0.737377 Na\n0.221094 0.999845 0.262623 Na\n0.027504 0.034592 0.020330 Na\n0.972496 0.534592 0.979670 Na\n0.472496 0.034592 0.520330 Na\n0.527504 0.534592 0.479670 Na\n0.500263 0.245580 0.335574 Mn\n0.499737 0.745580 0.664426 Mn\n0.999737 0.245580 0.835574 Mn\n0.000263 0.745580 0.164426 Mn\n0.996595 0.499751 0.502035 Mn\n0.003405 0.999751 0.497965 Mn\n0.503405 0.499751 0.002035 Mn\n0.496595 0.999751 0.997965 Mn\n0.999996 0.246622 0.311905 Mn\n0.000004 0.746622 0.688095 Mn\n0.500004 0.246622 0.811905 Mn\n0.499996 0.746622 0.188095 Mn\n0.420023 0.360248 0.923526 F\n0.579977 0.860248 0.076474 F\n0.079977 0.360248 0.423526 F\n0.920023 0.860248 0.576474 F\n0.574682 0.251722 0.194012 F\n0.425318 0.751722 0.805988 F\n0.925318 0.251722 0.694012 F\n0.074682 0.751722 0.305988 F\n0.131430 0.447514 0.616761 F\n0.868570 0.947514 0.383239 F\n0.368570 0.447514 0.116761 F\n0.631430 0.947514 0.883239 F\n0.269937 0.744507 0.115026 F\n0.730063 0.244507 0.884974 F\n0.230063 0.744507 0.615026 F\n0.769937 0.244507 0.384974 F\n0.459095 0.629248 0.300416 F\n0.540905 0.129248 0.699584 F\n0.040905 0.629248 0.800416 F\n0.959095 0.129248 0.199584 F\n0.713753 0.437612 0.058698 F\n0.286247 0.937612 0.941302 F\n0.786247 0.437612 0.558698 F\n0.213753 0.937612 0.441302 F\n0.200591 0.568154 0.445749 F\n0.799409 0.068154 0.554251 F\n0.299409 0.568154 0.945749 F\n0.700591 0.068154 0.054251 F\n0.435479 0.856985 0.280446 F\n0.564521 0.356985 0.719554 F\n0.064521 0.856985 0.780446 F\n0.935479 0.356985 0.219554 F\n0.745481 0.756011 0.241190 F\n0.254519 0.256011 0.758810 F\n0.754519 0.756011 0.741190 F\n0.245481 0.256011 0.258810 F\n0.561243 0.732999 0.517891 F\n0.438757 0.232999 0.482109 F\n0.938757 0.732999 0.017891 F\n0.061243 0.232999 0.982109 F\n0.651689 0.559770 0.895421 F\n0.348311 0.059770 0.104579 F\n0.848311 0.559770 0.395421 F\n0.151689 0.059770 0.604579 F\n0.497532 0.091102 0.332045 F\n0.502468 0.591102 0.667955 F\n0.002468 0.091102 0.832045 F\n0.997532 0.591102 0.167955 F\n0.001675 0.899819 0.153036 F\n0.998325 0.399819 0.846964 F\n0.498325 0.899819 0.653036 F\n0.501675 0.399819 0.346964 F\n0.920105 0.639725 0.593013 F\n0.079895 0.139725 0.406987 F\n0.579895 0.639725 0.093013 F\n0.420105 0.139725 0.906987 F\n",
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"elements": [
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"formula_full": "Na20 Mn12 F56",
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"energy": -500.03405118,
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"updated_at": "2021-11-28T01:38:08.586000Z",
"spacegroup": 33
},
{
"id": "mp-1183298",
"created_at": "2022-09-04T14:47:27.446382Z",
"structure_string": "Ba1 Re1 O3\n1.0\n4.064732 0.000000 0.000000\n0.000000 4.064732 0.000000\n0.000000 0.000000 4.064732\nBa Re O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Re\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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],
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"formula_full": "Ba1 Re1 O3",
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{
"id": "mp-772117",
"created_at": "2022-09-04T14:47:27.456383Z",
"structure_string": "Na8 Co4 C4 S4 O28\n1.0\n0.150369 6.750946 5.267944\n0.150971 -6.754157 5.269108\n9.066822 -0.000477 0.030235\nNa Co C S O\n8 4 4 4 28\ndirect\n0.366894 0.864754 0.213836 Na\n0.866872 0.364206 0.212727 Na\n0.614907 0.618171 0.213158 Na\n0.114690 0.117600 0.213679 Na\n0.632575 0.134278 0.785242 Na\n0.131904 0.635898 0.787594 Na\n0.386002 0.382651 0.787709 Na\n0.884628 0.883155 0.785403 Na\n0.262498 0.512344 0.355085 Co\n0.738826 0.486287 0.644392 Co\n0.762723 0.011628 0.355503 Co\n0.237461 0.988121 0.644799 Co\n0.737726 0.988089 0.083460 C\n0.237854 0.488019 0.083217 C\n0.261901 0.011991 0.916774 C\n0.761714 0.511939 0.916541 C\n0.484955 0.235683 0.421423 S\n0.985498 0.734770 0.420971 S\n0.515091 0.764792 0.579068 S\n0.015052 0.264917 0.578671 S\n0.276518 0.026488 0.054546 O\n0.776416 0.527136 0.054261 O\n0.723112 0.973441 0.945745 O\n0.223175 0.473413 0.945425 O\n0.850015 0.098488 0.144425 O\n0.349443 0.599159 0.144021 O\n0.149851 0.901340 0.855822 O\n0.652618 0.398259 0.855996 O\n0.640479 0.892671 0.180480 O\n0.141313 0.391857 0.180141 O\n0.358884 0.107793 0.819894 O\n0.855955 0.610115 0.819376 O\n0.456295 0.706484 0.430694 O\n0.956337 0.205944 0.430526 O\n0.543271 0.294384 0.569834 O\n0.044179 0.793790 0.569131 O\n0.341988 0.093337 0.441811 O\n0.843680 0.591415 0.441662 O\n0.658185 0.907254 0.558612 O\n0.157341 0.407749 0.558153 O\n0.436418 0.365364 0.335959 O\n0.935705 0.864021 0.335929 O\n0.614818 0.186441 0.336967 O\n0.115487 0.686606 0.335744 O\n0.385604 0.814261 0.664081 O\n0.885013 0.313125 0.663910 O\n0.563836 0.634901 0.663738 O\n0.064293 0.135479 0.663867 O\n",
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"C",
"S",
"O"
],
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"density": 2.6873403532130973,
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"formula_full": "Na8 Co4 C4 S4 O28",
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"spacegroup": 11
},
{
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