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{
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"results": [
{
"id": "mp-1182431",
"created_at": "2022-09-04T14:48:16.151794Z",
"structure_string": "Fe16 H16 O32\n1.0\n5.997349 0.000000 0.000000\n0.041230 11.083852 0.000000\n0.035854 0.946006 11.946389\nFe H O\n16 16 32\ndirect\n0.024394 0.664982 0.089586 Fe\n0.996641 0.859861 0.646185 Fe\n0.213049 0.157344 0.564215 Fe\n0.253913 0.330526 0.130318 Fe\n0.031797 0.331703 0.868765 Fe\n0.974538 0.141103 0.315365 Fe\n0.208361 0.826445 0.378457 Fe\n0.239443 0.639214 0.808224 Fe\n0.515909 0.657744 0.086913 Fe\n0.475086 0.834463 0.641850 Fe\n0.712041 0.157617 0.577474 Fe\n0.745180 0.289148 0.131266 Fe\n0.521297 0.339080 0.862215 Fe\n0.489874 0.112156 0.310587 Fe\n0.714454 0.821961 0.389921 Fe\n0.761918 0.655772 0.823066 Fe\n0.970603 0.989594 0.465815 H\n0.981305 0.611396 0.626447 H\n0.321686 0.202366 0.761860 H\n0.232914 0.093413 0.123999 H\n0.936824 0.309632 0.651879 H\n0.001264 0.371482 0.317593 H\n0.252254 0.504145 0.996304 H\n0.426209 0.699387 0.281342 H\n0.541619 0.593767 0.642005 H\n0.444956 0.781246 0.904491 H\n0.764355 0.481376 0.966523 H\n0.476391 0.991124 0.498011 H\n0.504851 0.338032 0.320504 H\n0.785645 0.811488 0.167035 H\n0.753187 0.504145 0.205858 H\n0.759944 0.894444 0.829393 H\n0.953495 0.753006 0.314335 O\n0.969709 0.966539 0.386288 O\n0.985452 0.635332 0.702567 O\n0.008987 0.669295 0.925370 O\n0.280420 0.219635 0.840361 O\n0.261926 0.461241 0.846015 O\n0.241176 0.142080 0.188146 O\n0.240148 0.172330 0.402786 O\n0.962203 0.278787 0.578005 O\n0.972784 0.035891 0.606054 O\n0.995917 0.331025 0.248420 O\n0.000806 0.310792 0.030603 O\n0.281649 0.739213 0.146271 O\n0.263367 0.520097 0.077165 O\n0.244746 0.823783 0.758281 O\n0.224370 0.807866 0.540486 O\n0.461369 0.706569 0.361120 O\n0.470419 0.942542 0.353490 O\n0.515509 0.642932 0.704451 O\n0.488430 0.695805 0.920718 O\n0.783115 0.276734 0.795766 O\n0.739301 0.483169 0.885634 O\n0.742265 0.127917 0.199614 O\n0.716324 0.172765 0.412890 O\n0.451073 0.233837 0.631780 O\n0.472565 0.013617 0.577110 O\n0.505025 0.350934 0.238913 O\n0.503803 0.307940 0.026677 O\n0.764349 0.779762 0.093272 O\n0.766726 0.543586 0.130269 O\n0.745623 0.840351 0.769488 O\n0.741719 0.806855 0.551018 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 2.972681118847694,
"density_atomic": 0.08059225013930675,
"volume": 794.1210214303928,
"volume_molar": 7.472357143013753,
"formula_full": "Fe16 H16 O32",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -435.61758996,
"energy_per_atom": -6.806524843125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -377.53758996,
"band_gap": 1.2074,
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"updated_at": "2021-11-28T01:38:51.499000Z",
"spacegroup": 1
},
{
"id": "mp-15282",
"created_at": "2022-09-04T14:43:01.803576Z",
"structure_string": "Rb4 Mn16 As12 O48\n1.0\n6.658850 0.000000 0.000000\n0.000000 10.336374 0.000000\n0.000000 0.000000 17.687114\nRb Mn As O\n4 16 12 48\ndirect\n0.500000 0.199982 0.964705 Rb\n0.500000 0.800018 0.035295 Rb\n0.000000 0.699982 0.535295 Rb\n0.000000 0.300018 0.464705 Rb\n0.752381 0.745896 0.298488 Mn\n0.752381 0.254104 0.701512 Mn\n0.747619 0.245896 0.201512 Mn\n0.747619 0.754104 0.798488 Mn\n0.247618 0.254104 0.701512 Mn\n0.247618 0.745896 0.298488 Mn\n0.252382 0.754104 0.798488 Mn\n0.252382 0.245896 0.201512 Mn\n0.500000 0.522117 0.644483 Mn\n0.500000 0.477883 0.355516 Mn\n0.000000 0.022117 0.855517 Mn\n0.000000 0.977883 0.144483 Mn\n0.500000 0.964659 0.592275 Mn\n0.500000 0.035341 0.407725 Mn\n0.000000 0.464659 0.907725 Mn\n0.000000 0.535341 0.092275 Mn\n0.500000 0.293666 0.536692 As\n0.500000 0.706334 0.463307 As\n0.000000 0.793666 0.963308 As\n0.000000 0.206334 0.036693 As\n0.500000 0.045282 0.778126 As\n0.500000 0.954718 0.221873 As\n0.000000 0.545282 0.721874 As\n0.000000 0.454718 0.278126 As\n0.500000 0.458878 0.834444 As\n0.500000 0.541122 0.165555 As\n0.000000 0.958878 0.665556 As\n0.000000 0.041122 0.334445 As\n0.500000 0.129147 0.519510 O\n0.500000 0.870853 0.480490 O\n0.000000 0.629147 0.980490 O\n0.000000 0.370853 0.019510 O\n0.715072 0.892153 0.183271 O\n0.715072 0.107847 0.816729 O\n0.784929 0.392153 0.316729 O\n0.784929 0.607847 0.683271 O\n0.284929 0.107847 0.816729 O\n0.284929 0.892153 0.183271 O\n0.215071 0.607847 0.683271 O\n0.215071 0.392153 0.316729 O\n0.702251 0.656682 0.408154 O\n0.702251 0.343318 0.591846 O\n0.797748 0.156682 0.091846 O\n0.797748 0.843318 0.908154 O\n0.297749 0.343318 0.591846 O\n0.297749 0.656682 0.408154 O\n0.202251 0.843318 0.908154 O\n0.708072 0.591958 0.118758 O\n0.500000 0.635523 0.549471 O\n0.500000 0.364477 0.450529 O\n0.000000 0.135523 0.950529 O\n0.000000 0.864477 0.049471 O\n0.500000 0.386062 0.743173 O\n0.500000 0.613938 0.256827 O\n0.000000 0.886062 0.756827 O\n0.000000 0.113938 0.243173 O\n0.500000 0.113337 0.686823 O\n0.500000 0.886663 0.313177 O\n0.000000 0.613337 0.813177 O\n0.000000 0.386663 0.186824 O\n0.000000 0.125676 0.678479 O\n0.000000 0.874324 0.321522 O\n0.500000 0.625676 0.821521 O\n0.500000 0.374324 0.178479 O\n0.000000 0.621032 0.271096 O\n0.000000 0.378969 0.728905 O\n0.500000 0.121031 0.228905 O\n0.500000 0.878969 0.771095 O\n0.208073 0.091958 0.381242 O\n0.208073 0.908042 0.618759 O\n0.291927 0.591958 0.118758 O\n0.291927 0.408042 0.881241 O\n0.791927 0.908042 0.618759 O\n0.791927 0.091958 0.381242 O\n0.708072 0.408042 0.881241 O\n0.202251 0.156682 0.091846 O\n",
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"nelements": 4,
"elements": [
"Rb",
"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O-Rb",
"density": 3.9392031476148843,
"density_atomic": 0.0657151593138664,
"volume": 1217.3751206765985,
"volume_molar": 9.164005418045578,
"formula_full": "Rb4 Mn16 As12 O48",
"formula_reduced": "RbMn4(AsO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -602.5331911,
"energy_per_atom": -7.531664888749999,
"energy_above_hull": null,
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"energy_uncorrected": -542.8691911,
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"updated_at": "2021-11-28T01:36:00.127000Z",
"spacegroup": 58
},
{
"id": "mp-685434",
"created_at": "2022-09-04T14:41:02.527059Z",
"structure_string": "Mg16 Fe16 O40\n1.0\n5.381498 -0.067116 3.019310\n1.737072 4.884067 3.006802\n0.076073 -0.002073 30.032359\nMg Fe O\n16 16 40\ndirect\n0.986159 0.986938 0.004050 Mg\n0.121926 0.625725 0.125587 Mg\n0.624192 0.122788 0.125890 Mg\n0.123907 0.624347 0.325057 Mg\n0.627506 0.122816 0.324617 Mg\n0.139040 0.620315 0.523445 Mg\n0.652903 0.124840 0.518003 Mg\n0.626625 0.627311 0.422427 Mg\n0.633952 0.120905 0.624326 Mg\n0.124477 0.625985 0.724744 Mg\n0.625733 0.124444 0.725199 Mg\n0.631658 0.623237 0.623435 Mg\n0.107131 0.632340 0.926402 Mg\n0.617500 0.127702 0.826343 Mg\n0.597241 0.125817 0.931825 Mg\n0.616523 0.627675 0.827147 Mg\n0.242231 0.255723 0.052397 Fe\n0.253187 0.260252 0.248734 Fe\n0.629203 0.627443 0.025376 Fe\n0.626842 0.628383 0.125884 Fe\n0.998166 0.989444 0.201747 Fe\n0.260824 0.260337 0.447757 Fe\n0.100241 0.976493 0.585372 Fe\n0.625788 0.625632 0.225351 Fe\n0.627962 0.624675 0.324670 Fe\n0.011446 0.996706 0.395306 Fe\n0.168507 0.289913 0.655239 Fe\n0.659639 0.634428 0.515869 Fe\n0.152034 0.278411 0.861967 Fe\n0.626270 0.625064 0.725018 Fe\n0.082016 0.961955 0.793663 Fe\n0.592831 0.616812 0.934131 Fe\n0.386265 0.386835 0.074367 O\n0.385369 0.387727 0.170771 O\n0.387163 0.858685 0.075092 O\n0.854116 0.387115 0.075336 O\n0.386587 0.385996 0.274825 O\n0.391068 0.863743 0.175259 O\n0.862444 0.389805 0.175356 O\n0.385954 0.382415 0.371158 O\n0.854852 0.855699 0.083372 O\n0.389092 0.856633 0.275415 O\n0.856733 0.387811 0.275186 O\n0.865269 0.865478 0.175502 O\n0.382706 0.370214 0.478812 O\n0.394257 0.863910 0.372823 O\n0.378344 0.367000 0.579301 O\n0.864932 0.389019 0.373199 O\n0.865593 0.862374 0.279363 O\n0.384660 0.854170 0.480244 O\n0.865583 0.378941 0.476848 O\n0.868789 0.867003 0.373990 O\n0.376104 0.368589 0.675324 O\n0.457757 0.845327 0.569039 O\n0.878818 0.357026 0.577276 O\n0.374488 0.380575 0.776433 O\n0.889405 0.855397 0.477401 O\n0.377137 0.881649 0.676231 O\n0.806467 0.398666 0.679700 O\n0.877595 0.870901 0.577378 O\n0.370619 0.378915 0.872743 O\n0.444298 0.850370 0.770382 O\n0.872909 0.368654 0.773774 O\n0.358302 0.395543 0.972446 O\n0.369649 0.895923 0.872670 O\n0.875933 0.869688 0.673389 O\n0.794481 0.403038 0.881272 O\n0.874008 0.880657 0.774764 O\n0.393114 0.864562 0.973776 O\n0.854785 0.405685 0.970938 O\n0.876416 0.884379 0.869312 O\n0.854276 0.869028 0.972556 O\n",
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"elements": [
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],
"chemical_system": "Fe-Mg-O",
"density": 4.031827699208029,
"density_atomic": 0.09093834105202969,
"volume": 791.745254719412,
"volume_molar": 6.6222241249754905,
"formula_full": "Mg16 Fe16 O40",
"formula_reduced": "Mg2Fe2O5",
"formula_anonymous": "A2B2C5",
"energy": -516.8905778,
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"updated_at": "2021-11-28T01:35:10.885000Z",
"spacegroup": 1
},
{
"id": "mp-684844",
"created_at": "2022-09-04T14:41:07.988277Z",
"structure_string": "Pu16 Te24\n1.0\n19.743772 -0.031663 13.938566\n6.570703 6.570703 0.000000\n0.000000 0.000000 9.292377\nPu Te\n16 24\ndirect\n0.999148 0.381835 0.247531 Pu\n0.081664 0.627504 0.377504 Pu\n0.166667 0.250000 0.629867 Pu\n0.251669 0.872496 0.122496 Pu\n0.334185 0.379280 0.252469 Pu\n0.334185 0.118165 0.744976 Pu\n0.166667 0.750000 0.870133 Pu\n0.499148 0.255024 0.620720 Pu\n0.581664 0.877504 0.127504 Pu\n0.666667 0.370133 0.250000 Pu\n0.666667 0.129867 0.750000 Pu\n0.499148 0.747531 0.881835 Pu\n0.751669 0.622496 0.372496 Pu\n0.834185 0.244976 0.618165 Pu\n0.999148 0.120720 0.755024 Pu\n0.834185 0.752469 0.879280 Pu\n0.049346 0.000928 0.351798 Te\n0.120234 0.495832 0.997724 Te\n0.049346 0.351033 0.500163 Te\n0.283987 0.148967 0.148202 Te\n0.283987 0.499072 -0.000163 Te\n0.120234 0.643463 0.641572 Te\n0.383400 0.001669 0.348099 Te\n0.213099 0.856537 0.502276 Te\n0.449934 0.498297 0.998331 Te\n0.383400 0.348133 0.501703 Te\n0.213099 0.004168 0.858428 Te\n0.620234 0.141572 0.143463 Te\n0.620234 0.497724 0.995832 Te\n0.449934 0.651901 0.651867 Te\n0.713099 0.002276 0.356537 Te\n0.549346 0.851798 0.500928 Te\n0.783987 0.499837 0.999072 Te\n0.713099 0.358428 0.504168 Te\n0.549346 0.000163 0.851033 Te\n0.949934 0.151867 0.151901 Te\n0.949934 0.498331 0.998297 Te\n0.783987 0.648202 0.648967 Te\n0.883400 0.848099 0.501669 Te\n0.883400 0.001703 0.848133 Te\n",
"nsites": 40,
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"elements": [
"Pu",
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],
"chemical_system": "Pu-Te",
"density": 9.580602043619258,
"density_atomic": 0.03312800533541413,
"volume": 1207.4376224891405,
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"formula_full": "Pu16 Te24",
"formula_reduced": "Pu2Te3",
"formula_anonymous": "A2B3",
"energy": -356.30160138,
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"updated_at": "2021-11-28T01:35:13.271000Z",
"spacegroup": 122
},
{
"id": "mp-1249697",
"created_at": "2022-09-04T14:39:40.797077Z",
"structure_string": "Mn8 Fe12 Si12 O48\n1.0\n9.741893 0.161406 -3.345438\n-4.824353 8.356025 -3.609013\n0.093188 -0.161406 10.299892\nMn Fe Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.371734 0.121734 0.250000 Fe\n0.371734 0.750000 0.121734 Fe\n0.628266 0.250000 0.878266 Fe\n0.128266 0.378266 0.750000 Fe\n0.250000 0.875000 0.625000 Fe\n0.871734 0.750000 0.621734 Fe\n0.871734 0.621734 0.250000 Fe\n0.628266 0.878266 0.750000 Fe\n0.750000 0.125000 0.375000 Fe\n0.750000 0.625000 0.875000 Fe\n0.250000 0.375000 0.125000 Fe\n0.128266 0.250000 0.378266 Fe\n0.125645 0.875645 0.250000 Si\n0.874355 0.124355 0.750000 Si\n0.625645 0.750000 0.375645 Si\n0.750000 0.375000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.374355 0.624355 0.750000 Si\n0.750000 0.875000 0.125000 Si\n0.374355 0.250000 0.624355 Si\n0.874355 0.250000 0.124355 Si\n0.250000 0.125000 0.875000 Si\n0.625645 0.375645 0.250000 Si\n0.125645 0.750000 0.875645 Si\n0.621614 0.406920 0.103368 O\n0.803552 0.518246 0.396632 O\n0.415440 0.104670 0.619060 O\n0.584560 0.895330 0.380940 O\n0.378386 0.285305 0.481754 O\n0.378386 0.593080 0.896632 O\n0.196448 0.214695 0.593080 O\n0.894614 0.022294 0.306757 O\n0.284463 0.477706 0.372320 O\n0.985610 0.689230 0.104670 O\n0.485610 0.380940 0.296379 O\n0.215537 0.127680 0.022294 O\n0.014390 0.203621 0.119060 O\n0.084560 0.880940 0.395330 O\n0.915440 0.296379 0.310770 O\n0.784463 0.412144 0.806757 O\n0.878386 0.396632 0.093080 O\n0.284463 0.306757 0.912144 O\n0.621614 0.714695 0.518246 O\n0.303552 0.896632 0.018246 O\n0.105386 0.627680 0.412144 O\n0.303552 0.906920 0.285305 O\n0.121614 0.018246 0.214695 O\n0.784463 0.872320 0.977706 O\n0.605386 0.193243 0.477706 O\n0.415440 0.810770 0.796379 O\n0.514390 0.619060 0.703621 O\n0.514390 0.395330 0.810770 O\n0.696448 0.093080 0.714695 O\n0.084560 0.703621 0.689230 O\n0.394614 0.806757 0.522294 O\n0.878386 0.981754 0.785305 O\n0.696448 0.103368 0.981754 O\n0.803552 0.785305 0.406920 O\n0.715537 0.522294 0.627680 O\n0.196448 0.481754 0.603368 O\n0.485610 0.604670 0.189230 O\n0.894614 0.372320 0.587856 O\n0.584560 0.189230 0.203621 O\n0.215537 0.587856 0.193243 O\n0.985610 0.796379 0.880940 O\n0.915440 0.119060 0.604670 O\n0.715537 0.693243 0.087856 O\n0.121614 0.603368 0.906920 O\n0.605386 0.912144 0.127680 O\n0.014390 0.310770 0.895330 O\n0.394614 0.087856 0.872320 O\n0.105386 0.977706 0.693243 O\n",
"nsites": 80,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Mn-O-Si",
"density": 4.37412921459072,
"density_atomic": 0.09515443877715964,
"volume": 840.7384986774025,
"volume_molar": 6.32880697673299,
"formula_full": "Mn8 Fe12 Si12 O48",
"formula_reduced": "Mn2Fe3(SiO4)3",
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"energy": -667.5745755999999,
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"spacegroup": 142
},
{
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}