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{
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"results": [
{
"id": "mp-1192746",
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"structure_string": "Li2 As4 H6 O14\n1.0\n4.725481 5.801836 0.000000\n-4.725481 5.801836 0.000000\n0.000000 2.456077 5.141021\nLi As H O\n2 4 6 14\ndirect\n0.152071 0.847929 0.000000 Li\n0.847929 0.152071 0.000000 Li\n0.269235 0.269235 0.950570 As\n0.730765 0.730765 0.049430 As\n0.349625 0.650375 0.500000 As\n0.650375 0.349625 0.500000 As\n0.027619 0.718153 0.502754 H\n0.718153 0.027619 0.502754 H\n0.972381 0.281847 0.497246 H\n0.281847 0.972381 0.497246 H\n0.308038 0.308038 0.323077 H\n0.691962 0.691962 0.676923 H\n0.132669 0.132669 0.922318 O\n0.867331 0.867331 0.077682 O\n0.207869 0.514681 0.837320 O\n0.514681 0.207869 0.837320 O\n0.792131 0.485319 0.162680 O\n0.485319 0.792131 0.162680 O\n0.228448 0.228448 0.287922 O\n0.771552 0.771552 0.712078 O\n0.149087 0.705328 0.367390 O\n0.705328 0.149087 0.367390 O\n0.850913 0.294672 0.632610 O\n0.294672 0.850913 0.632610 O\n0.422698 0.422698 0.407701 O\n0.577302 0.577302 0.592299 O\n",
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"formula_full": "Li2 As4 H6 O14",
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"energy": -154.82595089999998,
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"spacegroup": 12
},
{
"id": "mp-31272",
"created_at": "2022-09-04T14:44:52.550918Z",
"structure_string": "P16 O72\n1.0\n8.674423 0.000000 0.000000\n0.000000 9.415242 0.000000\n0.000000 0.000000 14.737503\nP O\n16 72\ndirect\n0.238446 0.449575 0.063533 P\n0.738446 0.050425 0.936467 P\n0.761554 0.949575 0.436467 P\n0.261554 0.550425 0.563533 P\n0.206578 0.753577 0.071275 P\n0.706578 0.746423 0.928725 P\n0.793422 0.253577 0.428725 P\n0.293422 0.246423 0.571275 P\n0.001081 0.581145 0.183460 P\n0.501081 0.918855 0.816540 P\n0.998919 0.081145 0.316540 P\n0.498919 0.418855 0.683460 P\n0.320517 0.593262 0.232543 P\n0.820517 0.906738 0.767457 P\n0.679483 0.093262 0.267457 P\n0.179483 0.406738 0.732543 P\n0.240351 0.609155 0.016157 O\n0.740351 0.890845 0.983843 O\n0.759649 0.109155 0.483843 O\n0.259649 0.390845 0.516157 O\n0.063518 0.466308 0.107815 O\n0.563518 0.033692 0.892185 O\n0.936482 0.966308 0.392185 O\n0.436482 0.533692 0.607815 O\n0.343634 0.470403 0.152889 O\n0.843634 0.029597 0.847111 O\n0.656366 0.970403 0.347111 O\n0.156366 0.529597 0.652889 O\n0.042936 0.723494 0.122694 O\n0.542936 0.776506 0.877306 O\n0.957064 0.223494 0.377306 O\n0.457064 0.276506 0.622694 O\n0.315572 0.727714 0.162152 O\n0.815572 0.772286 0.837848 O\n0.684428 0.227714 0.337848 O\n0.184428 0.272286 0.662152 O\n0.138996 0.576924 0.258011 O\n0.638996 0.923076 0.741989 O\n0.861004 0.076924 0.241989 O\n0.361004 0.423076 0.758011 O\n0.197998 0.278061 0.055368 O\n0.697998 0.221939 0.944632 O\n0.802002 0.778061 0.444632 O\n0.302002 0.721939 0.555368 O\n0.328626 0.249818 0.994351 O\n0.828626 0.250182 0.005649 O\n0.671374 0.749818 0.505649 O\n0.171374 0.750182 0.494351 O\n0.364833 0.401292 0.984322 O\n0.864833 0.098708 0.015678 O\n0.635167 0.901292 0.515678 O\n0.135167 0.598708 0.484322 O\n0.335297 0.877011 0.044601 O\n0.835297 0.622989 0.955399 O\n0.664703 0.377011 0.455399 O\n0.164703 0.122989 0.544601 O\n0.240764 0.937608 0.971597 O\n0.740764 0.562392 0.028403 O\n0.759236 0.437608 0.528403 O\n0.259236 0.062392 0.471597 O\n0.108069 0.848013 0.993992 O\n0.608069 0.651987 0.006008 O\n0.891931 0.348013 0.506008 O\n0.391931 0.151987 0.493992 O\n0.865165 0.680358 0.232214 O\n0.365165 0.819642 0.767786 O\n0.134835 0.180358 0.267786 O\n0.634835 0.319642 0.732214 O\n0.779507 0.556714 0.265722 O\n0.279507 0.943286 0.734278 O\n0.220493 0.056714 0.234278 O\n0.720493 0.443286 0.765722 O\n0.877301 0.456139 0.215381 O\n0.377301 0.043861 0.784619 O\n0.122699 0.956139 0.284619 O\n0.622699 0.543861 0.715381 O\n0.395954 0.705187 0.307428 O\n0.895954 0.794813 0.692572 O\n0.604046 0.205187 0.192572 O\n0.104046 0.294813 0.807428 O\n0.451007 0.590923 0.367036 O\n0.951007 0.909077 0.632964 O\n0.548993 0.090923 0.132964 O\n0.048993 0.409077 0.867036 O\n0.408601 0.479633 0.301899 O\n0.908601 0.020367 0.698101 O\n0.591399 0.979633 0.198101 O\n0.091399 0.520367 0.801899 O\n",
"nsites": 88,
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"elements": [
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],
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"density": 2.2729416249153376,
"density_atomic": 0.07311166631532322,
"volume": 1203.6382760100817,
"volume_molar": 8.236908093473232,
"formula_full": "P16 O72",
"formula_reduced": "P2O9",
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"energy": -519.53162388,
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"updated_at": "2021-11-28T01:36:44.930000Z",
"spacegroup": 19
},
{
"id": "mp-1278",
"created_at": "2022-09-04T14:44:54.936350Z",
"structure_string": "Zr4 Si2\n1.0\n-3.313602 3.313602 2.665712\n3.313602 -3.313602 2.665712\n3.313602 3.313602 -2.665712\nZr Si\n4 2\ndirect\n0.158126 0.658126 0.816252 Zr\n0.341874 0.158126 0.500000 Zr\n0.658126 0.841874 0.500000 Zr\n0.841874 0.341874 0.183748 Zr\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Si-Zr",
"density": 5.972090741082197,
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"volume": 117.07762548654127,
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"formula_full": "Zr4 Si2",
"formula_reduced": "Zr2Si",
"formula_anonymous": "AB2",
"energy": -49.55900783,
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"spacegroup": 140
},
{
"id": "mp-1244955",
"created_at": "2022-09-04T14:44:52.642959Z",
"structure_string": "Ti68 O34\n1.0\n11.545023 -0.077513 -0.067583\n-0.086170 11.067035 0.420481\n-0.070591 0.412645 10.923484\nTi O\n68 34\ndirect\n0.000315 0.908953 0.490628 Ti\n0.629850 0.779003 0.616201 Ti\n0.930563 0.602584 0.293710 Ti\n0.998241 0.427608 0.958435 Ti\n0.050327 0.177790 0.922795 Ti\n0.455483 0.290693 0.163338 Ti\n0.188019 0.222931 0.182099 Ti\n0.163234 0.972089 0.032373 Ti\n0.352572 0.866357 0.300801 Ti\n0.595673 0.671701 0.004156 Ti\n0.813212 0.853133 0.344045 Ti\n0.448493 0.599647 0.210118 Ti\n0.429468 0.100570 0.356362 Ti\n0.230205 0.741472 0.134950 Ti\n0.172066 0.314840 0.656012 Ti\n0.375059 0.995932 0.789005 Ti\n0.406385 0.840271 -0.000136 Ti\n0.228221 0.790593 0.848778 Ti\n0.935584 0.330105 0.731833 Ti\n0.819130 0.098388 0.838731 Ti\n0.055243 0.668546 0.989886 Ti\n0.342495 0.118618 0.013383 Ti\n0.128088 0.029567 0.324290 Ti\n0.359177 0.601408 0.964370 Ti\n0.065797 0.294010 0.407135 Ti\n0.612331 0.934729 0.906765 Ti\n0.772811 0.838479 0.084030 Ti\n0.978988 0.138797 0.581881 Ti\n0.946562 0.375124 0.197912 Ti\n0.693851 0.532462 0.556553 Ti\n0.908758 0.154365 0.111264 Ti\n0.385308 0.900677 0.555781 Ti\n0.407474 0.373078 0.910125 Ti\n0.465386 0.679803 0.463071 Ti\n0.052920 0.530231 0.543237 Ti\n0.632852 0.196022 0.440475 Ti\n0.685387 0.383828 0.143155 Ti\n0.218744 0.432342 0.073833 Ti\n0.559767 0.037347 0.647636 Ti\n0.656486 0.090085 0.202851 Ti\n0.213625 0.523092 0.326047 Ti\n0.539288 0.426852 0.408284 Ti\n0.693280 0.634231 0.252332 Ti\n0.177313 0.516805 0.812141 Ti\n0.821285 0.589154 0.034328 Ti\n0.040688 0.720686 0.736637 Ti\n0.997451 0.851244 0.181200 Ti\n0.321403 0.330623 0.435221 Ti\n0.561655 0.194032 0.917133 Ti\n0.873987 0.119606 0.352006 Ti\n0.404968 0.236682 0.675356 Ti\n0.462878 0.761401 0.778747 Ti\n0.976845 0.895997 0.901987 Ti\n0.631601 0.519755 0.809697 Ti\n0.788384 0.982698 0.571979 Ti\n0.248988 0.691304 0.617684 Ti\n0.836018 0.374654 0.417623 Ti\n0.138578 0.019236 0.762025 Ti\n0.240374 0.110450 0.538317 Ti\n0.761684 0.768134 0.815850 Ti\n0.131189 0.738437 0.380622 Ti\n0.561527 0.835905 0.179726 Ti\n0.868848 0.706158 0.552217 Ti\n0.795416 0.331871 0.926116 Ti\n0.431879 0.514000 0.678942 Ti\n0.876234 0.559485 0.786997 Ti\n0.598760 0.936891 0.420486 Ti\n0.679078 0.264554 0.694808 Ti\n0.177496 0.417230 0.490370 O\n0.971162 0.541777 0.113399 O\n0.741016 0.644046 0.685892 O\n0.052952 0.281921 0.067089 O\n0.066214 0.194476 0.739172 O\n0.555602 0.344437 0.013372 O\n0.649473 0.093784 0.794147 O\n0.987133 0.015102 0.041287 O\n0.171434 0.877523 0.234108 O\n0.308614 0.376919 0.756064 O\n0.209252 0.200586 0.367466 O\n0.286105 0.575291 0.148394 O\n0.099300 0.008565 0.590628 O\n0.302240 0.764467 0.456019 O\n0.678407 0.356527 0.512836 O\n0.835768 0.177601 0.673844 O\n0.497191 0.973692 0.262214 O\n0.293711 0.289970 0.024122 O\n0.123756 0.396886 0.239816 O\n0.349685 0.142256 0.191277 O\n0.464398 0.019836 0.952150 O\n0.796045 0.920175 0.902252 O\n0.065391 0.728361 0.552747 O\n0.324059 0.636641 0.779356 O\n0.471194 0.272089 0.355268 O\n0.289415 0.993199 0.415790 O\n0.435925 0.379575 0.561192 O\n0.597857 0.591049 0.394220 O\n0.775505 0.415750 0.737293 O\n0.959199 0.967248 0.312232 O\n0.921816 0.763867 0.044735 O\n0.873662 0.540406 0.473995 O\n0.654462 0.971710 0.082471 O\n0.384507 0.518562 0.371269 O\n",
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{
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"created_at": "2022-09-04T14:44:55.019906Z",
"structure_string": "Ho6 Ga18\n1.0\n3.079146 -5.333238 0.000000\n3.079146 5.333238 0.000000\n0.000000 0.000000 14.220173\nHo Ga\n6 18\ndirect\n0.000000 0.000000 0.250000 Ho\n0.000000 0.000000 0.750000 Ho\n0.333333 0.666667 0.408434 Ho\n0.666667 0.333333 0.591566 Ho\n0.666667 0.333333 0.908434 Ho\n0.333333 0.666667 0.091566 Ho\n0.519902 0.480098 0.250000 Ga\n0.519902 0.039803 0.250000 Ga\n0.960197 0.480098 0.250000 Ga\n0.480098 0.519902 0.750000 Ga\n0.480098 0.960197 0.750000 Ga\n0.039803 0.519902 0.750000 Ga\n0.833487 0.166513 0.418424 Ga\n0.833487 0.666975 0.418424 Ga\n0.333025 0.166513 0.418424 Ga\n0.166513 0.833487 0.581576 Ga\n0.166513 0.333025 0.581576 Ga\n0.666975 0.833487 0.581576 Ga\n0.166513 0.833487 0.918424 Ga\n0.166513 0.333025 0.918424 Ga\n0.666975 0.833487 0.918424 Ga\n0.833487 0.166513 0.081576 Ga\n0.833487 0.666975 0.081576 Ga\n0.333025 0.166513 0.081576 Ga\n",
"nsites": 24,
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{
"id": "mp-1225419",
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"structure_string": "Fe16 Ni20 P12\n1.0\n4.405960 0.000000 0.000000\n-2.180414 -6.322827 0.000000\n-2.182097 0.011895 -19.009696\nFe Ni P\n16 20 12\ndirect\n0.143597 0.815700 0.009057 Fe\n0.812542 0.816248 0.342510 Fe\n0.479091 0.816465 0.675518 Fe\n0.983709 0.184562 0.323302 Fe\n0.651920 0.184388 0.656706 Fe\n0.320469 0.184763 0.990690 Fe\n0.816996 0.032449 0.061259 Fe\n0.479569 0.028281 0.394125 Fe\n0.145775 0.028737 0.727385 Fe\n0.390030 0.967892 0.271891 Fe\n0.057680 0.968141 0.605171 Fe\n0.723847 0.967939 0.938628 Fe\n0.389794 0.603871 0.223648 Fe\n0.061103 0.606373 0.557528 Fe\n0.727877 0.606366 0.890757 Fe\n0.229957 0.396102 0.109795 Fe\n0.561110 0.610772 0.017282 Ni\n0.230823 0.611064 0.350932 Ni\n0.896805 0.611118 0.684293 Ni\n0.599169 0.387966 0.316290 Ni\n0.266183 0.387726 0.649966 Ni\n0.933647 0.388913 0.983244 Ni\n0.341907 0.050618 0.129577 Ni\n0.008099 0.052119 0.462848 Ni\n0.674561 0.051896 0.796254 Ni\n0.829218 0.949394 0.203723 Ni\n0.497386 0.950563 0.537072 Ni\n0.163884 0.950392 0.870386 Ni\n0.894222 0.395381 0.443083 Ni\n0.561377 0.395387 0.776374 Ni\n0.922713 0.668886 0.131493 Ni\n0.589600 0.668932 0.464925 Ni\n0.255968 0.668914 0.798179 Ni\n0.787844 0.331537 0.201727 Ni\n0.454445 0.332348 0.534865 Ni\n0.121739 0.331925 0.868106 Ni\n0.940506 0.661456 0.253242 P\n0.607155 0.660412 0.586450 P\n0.272893 0.660669 0.919460 P\n0.691578 0.338030 0.080628 P\n0.355175 0.336105 0.413249 P\n0.021769 0.336034 0.746718 P\n0.453999 0.758685 0.113650 P\n0.119769 0.758245 0.447259 P\n0.786267 0.758335 0.780424 P\n0.248124 0.241735 0.219838 P\n0.915572 0.243201 0.553643 P\n0.582539 0.242963 0.886853 P\n",
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{
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