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{
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"results": [
{
"id": "mp-978499",
"created_at": "2022-09-04T14:41:19.051585Z",
"structure_string": "Si1 As3\n1.0\n-1.872992 1.872992 5.471901\n1.872992 -1.872992 5.471901\n1.872992 1.872992 -5.471901\nSi As\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 As\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 4,
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"elements": [
"Si",
"As"
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"chemical_system": "As-Si",
"density": 5.468176236884829,
"density_atomic": 0.052094266070299294,
"volume": 76.78388240660013,
"volume_molar": 11.56008369879584,
"formula_full": "Si1 As3",
"formula_reduced": "SiAs3",
"formula_anonymous": "AB3",
"energy": -17.38462122,
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"spacegroup": 139
},
{
"id": "mp-646967",
"created_at": "2022-09-04T14:41:19.060141Z",
"structure_string": "Ca18 Mg18 P24 O96\n1.0\n5.059407 11.574639 0.000000\n-5.059407 11.574639 0.000000\n0.000000 3.007661 17.078139\nCa Mg P O\n18 18 24 96\ndirect\n0.889081 0.794332 0.435325 Ca\n0.956409 0.179356 0.410816 Ca\n0.535737 0.838881 0.566612 Ca\n0.179356 0.956409 0.910816 Ca\n0.110919 0.205668 0.564675 Ca\n0.491566 0.330040 0.608821 Ca\n0.330040 0.491566 0.108821 Ca\n0.161119 0.464263 0.933388 Ca\n0.669960 0.508434 0.891179 Ca\n0.838881 0.535737 0.066612 Ca\n0.820644 0.043591 0.089184 Ca\n0.464263 0.161119 0.433388 Ca\n0.205668 0.110919 0.064675 Ca\n0.102071 0.897929 0.750000 Ca\n0.043591 0.820644 0.589184 Ca\n0.897929 0.102071 0.250000 Ca\n0.508434 0.669960 0.391179 Ca\n0.794332 0.889081 0.935325 Ca\n0.369360 0.104416 0.870019 Mg\n0.041952 0.743392 0.235164 Mg\n0.743392 0.041952 0.735164 Mg\n0.630640 0.895584 0.129981 Mg\n0.958048 0.256608 0.764836 Mg\n0.149116 0.382885 0.724903 Mg\n0.895584 0.630640 0.629981 Mg\n0.509724 0.328837 0.949018 Mg\n0.328837 0.509724 0.449018 Mg\n0.382885 0.149116 0.224903 Mg\n0.104416 0.369360 0.370019 Mg\n0.426380 0.573620 0.250000 Mg\n0.850884 0.617115 0.275097 Mg\n0.490276 0.671163 0.050982 Mg\n0.671163 0.490276 0.550982 Mg\n0.256608 0.958048 0.264836 Mg\n0.573620 0.426380 0.750000 Mg\n0.617115 0.850884 0.775097 Mg\n0.048341 0.278152 0.224092 P\n0.721848 0.951659 0.275908 P\n0.717904 0.558279 0.713529 P\n0.304157 0.064876 0.399580 P\n0.951659 0.721848 0.775908 P\n0.282096 0.441721 0.286471 P\n0.647799 0.355290 0.095778 P\n0.164730 0.888615 0.120778 P\n0.835270 0.111385 0.879222 P\n0.355290 0.647799 0.595778 P\n0.441721 0.282096 0.786471 P\n0.644710 0.352201 0.404222 P\n0.816024 0.572700 0.475203 P\n0.278152 0.048341 0.724092 P\n0.111385 0.835270 0.379222 P\n0.427300 0.183976 0.024797 P\n0.352201 0.644710 0.904222 P\n0.572700 0.816024 0.975203 P\n0.558279 0.717904 0.213529 P\n0.064876 0.304157 0.899580 P\n0.888615 0.164730 0.620778 P\n0.695843 0.935124 0.600420 P\n0.935124 0.695843 0.100420 P\n0.183976 0.427300 0.524797 P\n0.228858 0.795733 0.629036 O\n0.831209 0.023726 0.827637 O\n0.110479 0.956527 0.341686 O\n0.650477 0.062921 0.639341 O\n0.978664 0.223175 0.273003 O\n0.820368 0.863679 0.079621 O\n0.428400 0.733314 0.257132 O\n0.157183 0.331548 0.844102 O\n0.956527 0.110479 0.841686 O\n0.620071 0.625304 0.142787 O\n0.062921 0.650477 0.139341 O\n0.771142 0.204267 0.370964 O\n0.217993 0.146553 0.217626 O\n0.618132 0.982715 0.525715 O\n0.493509 0.872502 0.186371 O\n0.877963 0.426311 0.519878 O\n0.122037 0.573689 0.480122 O\n0.863679 0.820368 0.579621 O\n0.661456 0.826801 0.020529 O\n0.351015 0.331248 0.223764 O\n0.874826 0.025770 0.959605 O\n0.689058 0.270090 0.882681 O\n0.125174 0.974230 0.040395 O\n0.337562 0.348198 0.030010 O\n0.982217 0.602747 0.733936 O\n0.551323 0.470786 0.339130 O\n0.889521 0.043473 0.658314 O\n0.597273 0.291379 0.058439 O\n0.223175 0.978664 0.773003 O\n0.381868 0.017285 0.474285 O\n0.733314 0.428400 0.757132 O\n0.326093 0.002766 0.639156 O\n0.338544 0.173199 0.979471 O\n0.043473 0.889521 0.158314 O\n0.173199 0.338544 0.479471 O\n0.127498 0.506491 0.313629 O\n0.571600 0.266686 0.742868 O\n0.651802 0.662438 0.469990 O\n0.310942 0.729910 0.117319 O\n0.017285 0.381868 0.974285 O\n0.374696 0.379929 0.357213 O\n0.872502 0.493509 0.686371 O\n0.782007 0.853447 0.782374 O\n0.448677 0.529214 0.660870 O\n0.708621 0.402727 0.441561 O\n0.937079 0.349523 0.860659 O\n0.402727 0.708621 0.941561 O\n0.974230 0.125174 0.540395 O\n0.426311 0.877963 0.019878 O\n0.379929 0.374696 0.857213 O\n0.662438 0.651802 0.969990 O\n0.349523 0.937079 0.360659 O\n0.976274 0.168791 0.672363 O\n0.021336 0.776825 0.726997 O\n0.625304 0.620071 0.642787 O\n0.017783 0.397253 0.266064 O\n0.673907 0.997234 0.360844 O\n0.168791 0.976274 0.172363 O\n0.648985 0.668752 0.776236 O\n0.602747 0.982217 0.233936 O\n0.331248 0.351015 0.723764 O\n0.776825 0.021336 0.226997 O\n0.397253 0.017783 0.766064 O\n0.453667 0.652231 0.531840 O\n0.204267 0.771142 0.870964 O\n0.652231 0.453667 0.031840 O\n0.447907 0.107575 0.107375 O\n0.023726 0.831209 0.327637 O\n0.266686 0.571600 0.242868 O\n0.668452 0.842817 0.655898 O\n0.291379 0.597273 0.558439 O\n0.997234 0.673907 0.860844 O\n0.506491 0.127498 0.813629 O\n0.982715 0.618132 0.025715 O\n0.529214 0.448677 0.160870 O\n0.136321 0.179632 0.420379 O\n0.552093 0.892425 0.892625 O\n0.146553 0.217993 0.717626 O\n0.853447 0.782007 0.282374 O\n0.470786 0.551324 0.839130 O\n0.331548 0.157183 0.344102 O\n0.842817 0.668452 0.155898 O\n0.546333 0.347769 0.468160 O\n0.573689 0.122037 0.980122 O\n0.892425 0.552093 0.392625 O\n0.795733 0.228858 0.129036 O\n0.668752 0.648985 0.276236 O\n0.025770 0.874826 0.459605 O\n0.107575 0.447907 0.607375 O\n0.348198 0.337562 0.530010 O\n0.270090 0.689058 0.382681 O\n0.826801 0.661456 0.520529 O\n0.729910 0.310942 0.617319 O\n0.002766 0.326093 0.139156 O\n0.179632 0.136321 0.920379 O\n0.347769 0.546333 0.968160 O\n",
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"nelements": 4,
"elements": [
"Ca",
"Mg",
"P",
"O"
],
"chemical_system": "Ca-Mg-O-P",
"density": 2.854325297043192,
"density_atomic": 0.07799144855400403,
"volume": 2000.2192918878804,
"volume_molar": 7.721539824754066,
"formula_full": "Ca18 Mg18 P24 O96",
"formula_reduced": "Ca3Mg3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -1166.31619738,
"energy_per_atom": -7.4763858806410255,
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"updated_at": "2021-11-28T01:35:10.135000Z",
"spacegroup": 15
},
{
"id": "mp-1201201",
"created_at": "2022-09-04T14:41:19.065436Z",
"structure_string": "Cs12 B4 Se12 O48\n1.0\n11.628635 0.000000 0.000000\n0.000000 8.253928 0.000000\n-3.164033 0.000000 16.120478\nCs B Se O\n12 4 12 48\ndirect\n0.129314 0.709214 0.062079 Cs\n0.870686 0.209214 0.437921 Cs\n0.870686 0.290786 0.937921 Cs\n0.129314 0.790786 0.562079 Cs\n0.135543 0.431234 0.304324 Cs\n0.864457 0.931234 0.195676 Cs\n0.864457 0.568766 0.695676 Cs\n0.135543 0.068766 0.804324 Cs\n0.464895 0.275513 0.051158 Cs\n0.535105 0.775513 0.448842 Cs\n0.535105 0.724487 0.948842 Cs\n0.464895 0.224487 0.551158 Cs\n0.655505 0.551100 0.269140 B\n0.344495 0.051100 0.230860 B\n0.344495 0.448900 0.730860 B\n0.655505 0.948900 0.769140 B\n0.491470 0.795492 0.188187 Se\n0.508530 0.295492 0.311813 Se\n0.508530 0.204508 0.811813 Se\n0.491470 0.704508 0.688187 Se\n0.186512 0.568586 0.831837 Se\n0.813488 0.068586 0.668163 Se\n0.813488 0.431414 0.168163 Se\n0.186512 0.931414 0.331837 Se\n0.170055 0.174895 0.094827 Se\n0.829945 0.674895 0.405173 Se\n0.829945 0.825105 0.905173 Se\n0.170055 0.325105 0.594827 Se\n0.431012 0.421588 0.356751 O\n0.568988 0.921588 0.143249 O\n0.568988 0.578412 0.643249 O\n0.431012 0.078412 0.856751 O\n0.410182 0.667896 0.125464 O\n0.589818 0.167896 0.374536 O\n0.589818 0.332104 0.874536 O\n0.410182 0.832104 0.625464 O\n0.917580 0.545397 0.142718 O\n0.082420 0.045397 0.357282 O\n0.082420 0.454603 0.857282 O\n0.917580 0.954603 0.642718 O\n0.139793 0.805177 0.254546 O\n0.860207 0.305177 0.245454 O\n0.860207 0.194823 0.745454 O\n0.139793 0.694823 0.754546 O\n0.271685 0.655571 0.912613 O\n0.728315 0.155571 0.587387 O\n0.728315 0.344429 0.087387 O\n0.271685 0.844429 0.412613 O\n0.219657 0.360640 0.118213 O\n0.780343 0.860640 0.381787 O\n0.780343 0.639360 0.881787 O\n0.219657 0.139360 0.618213 O\n0.048151 0.134456 0.127951 O\n0.951849 0.634456 0.372049 O\n0.951849 0.865544 0.872049 O\n0.048151 0.365544 0.627951 O\n0.167773 0.123311 0.997646 O\n0.832227 0.623311 0.502354 O\n0.832227 0.876689 0.002354 O\n0.167773 0.376689 0.497646 O\n0.587180 0.396913 0.247073 O\n0.412820 0.896913 0.252927 O\n0.412820 0.603087 0.752927 O\n0.587180 0.103087 0.747073 O\n0.280683 0.033598 0.145441 O\n0.719317 0.533598 0.354559 O\n0.719317 0.966402 0.854559 O\n0.280683 0.466402 0.645441 O\n0.424278 0.194876 0.228311 O\n0.575722 0.694876 0.271689 O\n0.575722 0.805124 0.771689 O\n0.424278 0.305124 0.728311 O\n0.279316 0.081770 0.296559 O\n0.720684 0.581770 0.203441 O\n0.720684 0.918230 0.703441 O\n0.279316 0.418230 0.796559 O\n",
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"elements": [
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],
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"density": 3.5990933290618488,
"density_atomic": 0.04911863188792518,
"volume": 1547.2743657317349,
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"formula_full": "Cs12 B4 Se12 O48",
"formula_reduced": "Cs3B(SeO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -447.73524254,
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"updated_at": "2021-11-28T01:35:15.768000Z",
"spacegroup": 14
},
{
"id": "mp-1247898",
"created_at": "2022-09-04T14:41:19.081216Z",
"structure_string": "Al8 P8 H34 N7 O36 F5\n1.0\n9.563507 0.001638 0.006430\n0.001406 9.681688 0.006174\n0.006842 0.006517 9.969541\nAl P H N O F\n8 8 34 7 36 5\ndirect\n0.104568 0.258155 0.359496 Al\n0.156399 0.470853 0.823500 Al\n0.344454 0.528054 0.323751 Al\n0.390018 0.737408 0.861944 Al\n0.608097 0.238826 0.634741 Al\n0.655607 0.027670 0.173348 Al\n0.845150 0.974651 0.670554 Al\n0.890073 0.761968 0.136225 Al\n0.072307 0.790512 0.853595 P\n0.076775 0.486482 0.139345 P\n0.416290 0.513060 0.640594 P\n0.425505 0.215324 0.354374 P\n0.570940 0.715395 0.143949 P\n0.577694 0.016320 0.856727 P\n0.921835 0.982702 0.357903 P\n0.926593 0.290753 0.641726 P\n0.004082 0.097103 0.056804 H\n0.029233 0.257010 0.992154 H\n0.068527 0.662981 0.629072 H\n0.142135 0.686305 0.465074 H\n0.148744 0.030555 0.697647 H\n0.174579 0.982369 0.225003 H\n0.241651 0.894011 0.090424 H\n0.237690 0.171909 0.749463 H\n0.254982 0.829387 0.248515 H\n0.259853 0.111753 0.590437 H\n0.288499 0.564281 0.009600 H\n0.323365 0.021001 0.724635 H\n0.350208 0.969805 0.203057 H\n0.368815 0.304988 0.958384 H\n0.452189 0.362012 0.099982 H\n0.481245 0.734230 0.499112 H\n0.492687 0.897826 0.556632 H\n0.507906 0.401579 0.940330 H\n0.526147 0.239720 0.002958 H\n0.549207 0.857616 0.397703 H\n0.636058 0.807127 0.540865 H\n0.649340 0.473377 0.301989 H\n0.673858 0.522031 0.770713 H\n0.708246 0.063574 0.487891 H\n0.740107 0.608098 0.906518 H\n0.738781 0.331738 0.251602 H\n0.762863 0.672149 0.748430 H\n0.759633 0.393968 0.410364 H\n0.790409 0.937060 0.987931 H\n0.823682 0.483793 0.275558 H\n0.848286 0.526354 0.797050 H\n0.869100 0.198165 0.038177 H\n0.950758 0.136996 0.896784 H\n0.028851 0.570374 0.492486 H\n0.242770 0.083326 0.688969 N\n0.255344 0.919157 0.190327 N\n0.465296 0.328028 0.001750 N\n0.538354 0.824902 0.496695 N\n0.743223 0.420904 0.311260 N\n0.755979 0.581985 0.807345 N\n0.964635 0.171718 0.994474 N\n0.003674 0.904469 0.769930 O\n0.996237 0.765272 0.986283 O\n0.027143 0.090819 0.298654 O\n0.054379 0.663822 0.520781 O\n0.048794 0.344620 0.209016 O\n0.053540 0.465560 0.987681 O\n0.076189 0.653813 0.768977 O\n0.225640 0.834882 0.885783 O\n0.230471 0.532163 0.165507 O\n0.266880 0.464678 0.670094 O\n0.270879 0.170766 0.382903 O\n0.301903 0.569245 0.911140 O\n0.425299 0.354995 0.278756 O\n0.439075 0.536314 0.488767 O\n0.445026 0.656449 0.708164 O\n0.471767 0.908849 0.800801 O\n0.497445 0.229678 0.490968 O\n0.494760 0.103682 0.267913 O\n0.497992 0.606616 0.231900 O\n0.501062 0.727633 0.005812 O\n0.528577 0.410740 0.695397 O\n0.546570 0.157041 0.786407 O\n0.553835 0.038829 0.008086 O\n0.568961 0.855384 0.218113 O\n0.694774 0.069701 0.586391 O\n0.724527 0.666802 0.119518 O\n0.732366 0.974252 0.831778 O\n0.767468 0.027094 0.331778 O\n0.772100 0.335427 0.614522 O\n0.804134 0.931363 0.086298 O\n0.929883 0.150225 0.714853 O\n0.946786 0.969248 0.508830 O\n0.952955 0.843708 0.286621 O\n0.969802 0.591025 0.196243 O\n0.998382 0.283886 0.503474 O\n0.994276 0.402009 0.730588 O\n0.195402 0.430633 0.402336 F\n0.217650 0.295102 0.868290 F\n0.264282 0.697296 0.370543 F\n0.720878 0.203149 0.135626 F\n0.778616 0.800365 0.637537 F\n",
"nsites": 98,
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"elements": [
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"H",
"N",
"O",
"F"
],
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"density": 2.279074769980216,
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"formula_full": "Al8 P8 H34 N7 O36 F5",
"formula_reduced": "Al8P8H34N7O36F5",
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"energy": -634.97299885,
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"updated_at": "2021-11-28T01:35:15.651000Z",
"spacegroup": 1
},
{
"id": "mp-567240",
"created_at": "2022-09-04T14:41:19.081852Z",
"structure_string": "Ba1 Mn2 Sb2\n1.0\n-2.265153 2.265153 6.471912\n2.265153 -2.265153 6.471912\n2.265153 2.265153 -6.471912\nBa Mn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.636233 0.636233 0.000000 Sb\n0.363767 0.363767 0.000000 Sb\n",
"nsites": 5,
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"volume": 132.8274020367563,
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"formula_full": "Ba1 Mn2 Sb2",
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"energy": -30.42811045,
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