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{
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"results": [
{
"id": "mp-29953",
"created_at": "2022-09-04T14:45:32.010220Z",
"structure_string": "Na2 B29\n1.0\n-2.906341 4.163095 5.174703\n2.906341 -4.163095 5.174703\n2.906341 4.163095 -5.174703\nNa B\n2 29\ndirect\n0.162992 0.500000 0.662992 Na\n0.359443 0.000000 0.359443 Na\n0.743563 0.500000 0.243563 B\n0.509031 0.871654 0.637377 B\n0.816264 0.654360 0.161904 B\n0.507543 0.345640 0.161904 B\n0.992313 0.153444 0.838869 B\n0.685424 0.846556 0.838869 B\n0.535813 0.536409 0.678972 B\n0.142563 0.143159 0.678972 B\n0.363851 0.358145 0.329060 B\n0.970915 0.965209 0.329060 B\n0.142563 0.463591 0.999405 B\n0.535813 0.856841 0.999405 B\n0.970915 0.641855 0.005706 B\n0.363851 0.034791 0.005706 B\n0.547541 0.583963 0.963578 B\n0.379614 0.416037 0.963578 B\n0.123677 0.084007 0.039670 B\n0.955662 0.915993 0.039670 B\n0.712552 0.422972 0.796333 B\n0.373361 0.083781 0.796333 B\n0.373361 0.577028 0.289580 B\n0.712552 0.916219 0.289580 B\n0.133307 0.418588 0.210727 B\n0.792139 0.077420 0.210727 B\n0.792139 0.581412 0.714719 B\n0.133307 0.922580 0.714719 B\n0.989343 0.600109 0.389234 B\n0.789124 0.399891 0.389234 B\n0.765723 0.128346 0.637377 B\n",
"nsites": 31,
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"elements": [
"Na",
"B"
],
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"density": 2.3836249172903865,
"density_atomic": 0.12378082810466243,
"volume": 250.44266123173827,
"volume_molar": 4.865164381440397,
"formula_full": "Na2 B29",
"formula_reduced": "Na2B29",
"formula_anonymous": "A2B29",
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"updated_at": "2021-11-28T01:37:06.609000Z",
"spacegroup": 44
},
{
"id": "mp-1222194",
"created_at": "2022-09-04T14:40:16.968999Z",
"structure_string": "Mn29 H2\n1.0\n6.121249 4.336358 0.000000\n-6.121249 4.336358 0.000000\n0.000000 4.327437 6.118817\nMn H\n29 2\ndirect\n0.000014 0.000014 0.000095 Mn\n0.821517 0.628407 0.372201 Mn\n0.628407 0.821517 0.372201 Mn\n0.627387 0.627387 0.177671 Mn\n0.179206 0.806573 0.192523 Mn\n0.371591 0.999102 0.808787 Mn\n0.373032 0.194835 0.000040 Mn\n0.000555 0.191794 0.627533 Mn\n0.191794 0.000555 0.627533 Mn\n0.805645 0.805645 0.821221 Mn\n0.999102 0.371591 0.808787 Mn\n0.806573 0.179206 0.192523 Mn\n0.194835 0.373032 0.000040 Mn\n0.295737 0.615571 0.384556 Mn\n0.615571 0.295737 0.384556 Mn\n0.611623 0.611623 0.710960 Mn\n0.704356 0.319955 0.680242 Mn\n0.387264 0.000024 0.319513 Mn\n0.388300 0.677304 0.000080 Mn\n0.999885 0.680140 0.612917 Mn\n0.680140 0.999885 0.612917 Mn\n0.322939 0.322939 0.288724 Mn\n0.000024 0.387264 0.319513 Mn\n0.319955 0.704356 0.680242 Mn\n0.677304 0.388300 0.000080 Mn\n0.361566 0.361566 0.638983 Mn\n0.638168 0.999357 0.000375 Mn\n0.000109 0.000109 0.361058 Mn\n0.999357 0.638168 0.000375 Mn\n0.999934 0.460111 0.539877 H\n0.460111 0.999934 0.539877 H\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Mn",
"H"
],
"chemical_system": "H-Mn",
"density": 8.154678166142997,
"density_atomic": 0.09543310585030754,
"volume": 324.83486441932774,
"volume_molar": 6.310326700931315,
"formula_full": "Mn29 H2",
"formula_reduced": "Mn29H2",
"formula_anonymous": "A2B29",
"energy": -272.99533305,
"energy_per_atom": -8.806301066129032,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.957000Z",
"spacegroup": 8
},
{
"id": "mp-1201226",
"created_at": "2022-09-04T14:43:03.505435Z",
"structure_string": "Zn4 P4 H20 O22\n1.0\n7.658677 -0.072329 0.123944\n0.355796 7.834098 0.135596\n0.052109 -0.056297 9.550418\nZn P H O\n4 4 20 22\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.499557 0.498702 0.251130 Zn\n0.500443 0.501298 0.748870 Zn\n0.726422 0.615325 0.486910 P\n0.273578 0.384675 0.513090 P\n0.370474 0.716441 0.012932 P\n0.629526 0.283559 0.987068 P\n0.899328 0.671049 0.472366 H\n0.100672 0.328951 0.527634 H\n0.287705 0.880076 0.020335 H\n0.712295 0.119924 0.979665 H\n0.527713 0.886601 0.774705 H\n0.472287 0.113399 0.225295 H\n0.533789 0.090409 0.763529 H\n0.466211 0.909591 0.236471 H\n0.838005 0.072997 0.395838 H\n0.161995 0.927003 0.604162 H\n0.727653 0.241716 0.436476 H\n0.272347 0.758284 0.563524 H\n0.899174 0.420044 0.264155 H\n0.100826 0.579956 0.735845 H\n0.106786 0.408688 0.254833 H\n0.893214 0.591312 0.745167 H\n0.747315 0.731723 0.102364 H\n0.252685 0.268277 0.897636 H\n0.931190 0.812890 0.140945 H\n0.068810 0.187110 0.859055 H\n0.596869 0.760534 0.455072 O\n0.403131 0.239466 0.544928 O\n0.715380 0.541583 0.637393 O\n0.284620 0.458417 0.362607 O\n0.709965 0.472373 0.375284 O\n0.290035 0.527627 0.624716 O\n0.239407 0.578919 0.041292 O\n0.760593 0.421081 0.958708 O\n0.459839 0.708828 0.866561 O\n0.540161 0.291172 0.133439 O\n0.506624 0.711466 0.133409 O\n0.493376 0.288534 0.866591 O\n0.568346 0.983067 0.715333 O\n0.431654 0.016933 0.284667 O\n0.747103 0.120127 0.461199 O\n0.252897 0.879873 0.538801 O\n0.999272 0.379731 0.204403 O\n0.000728 0.620269 0.795597 O\n0.875009 0.727943 0.083871 O\n0.124991 0.272057 0.916129 O\n0.992914 0.984380 0.262300 O\n0.007086 0.015620 0.737700 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.1947140257251516,
"density_atomic": 0.08721977132539652,
"volume": 573.2645160632412,
"volume_molar": 6.904559216892239,
"formula_full": "Zn4 P4 H20 O22",
"formula_reduced": "Zn2P2H10O11",
"formula_anonymous": "A2B2C10D11",
"energy": -275.21982404,
"energy_per_atom": -5.5043964808,
"energy_above_hull": null,
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"energy_uncorrected": -260.10582404,
"band_gap": 0.1221999999999998,
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"updated_at": "2021-11-28T01:36:10.516000Z",
"spacegroup": 2
},
{
"id": "mp-1196332",
"created_at": "2022-09-04T14:42:04.360893Z",
"structure_string": "Fe8 H40 S8 O44\n1.0\n9.629132 0.000000 0.000000\n0.000000 9.629132 0.000000\n0.000000 0.000000 10.533815\nFe H S O\n8 40 8 44\ndirect\n0.633768 0.333230 0.476239 Fe\n0.366232 0.666770 0.976239 Fe\n0.833230 0.866232 0.226239 Fe\n0.166770 0.133768 0.726239 Fe\n0.666770 0.366232 0.023761 Fe\n0.333230 0.633768 0.523761 Fe\n0.866232 0.833230 0.773761 Fe\n0.133768 0.166770 0.273761 Fe\n0.480912 0.135523 0.604849 H\n0.519088 0.864477 0.104849 H\n0.635523 0.019088 0.354849 H\n0.364477 0.980912 0.854849 H\n0.864477 0.519088 0.895151 H\n0.135523 0.480912 0.395151 H\n0.019088 0.635523 0.645151 H\n0.980912 0.364477 0.145151 H\n0.642167 0.102618 0.629414 H\n0.357833 0.897382 0.129414 H\n0.602618 0.857833 0.379414 H\n0.397382 0.142167 0.879414 H\n0.897382 0.357833 0.870586 H\n0.102618 0.642167 0.370586 H\n0.857833 0.602618 0.620586 H\n0.142167 0.397382 0.120586 H\n0.729024 0.444850 0.714547 H\n0.270976 0.555150 0.214547 H\n0.944850 0.770976 0.464547 H\n0.055150 0.229024 0.964547 H\n0.555150 0.270976 0.785453 H\n0.444850 0.729024 0.285453 H\n0.770976 0.944850 0.535453 H\n0.229024 0.055150 0.035453 H\n0.878128 0.045831 0.606605 H\n0.121872 0.954169 0.106605 H\n0.545831 0.621872 0.356605 H\n0.454169 0.378128 0.856605 H\n0.954169 0.121872 0.893395 H\n0.045831 0.878128 0.393395 H\n0.621872 0.545831 0.643395 H\n0.378128 0.454169 0.143395 H\n0.868679 0.143094 0.325845 H\n0.131321 0.856906 0.825845 H\n0.643094 0.631321 0.075845 H\n0.356906 0.368679 0.575845 H\n0.856906 0.131321 0.174155 H\n0.143094 0.868679 0.674155 H\n0.631321 0.643094 0.924155 H\n0.368679 0.356906 0.424155 H\n0.962189 0.295509 0.524454 S\n0.037811 0.704491 0.024454 S\n0.795509 0.537811 0.274454 S\n0.204491 0.462189 0.774454 S\n0.704491 0.037811 0.975546 S\n0.295509 0.962189 0.475546 S\n0.537811 0.795509 0.725546 S\n0.462189 0.204491 0.225546 S\n0.572602 0.187376 0.330280 O\n0.427398 0.812624 0.830280 O\n0.687376 0.927398 0.080280 O\n0.312624 0.072602 0.580280 O\n0.812624 0.427398 0.169720 O\n0.187376 0.572602 0.669720 O\n0.927398 0.687376 0.919720 O\n0.072602 0.312624 0.419720 O\n0.831026 0.241283 0.453815 O\n0.168974 0.758717 0.953815 O\n0.741283 0.668974 0.203815 O\n0.258717 0.331026 0.703815 O\n0.758717 0.168974 0.046185 O\n0.241283 0.831026 0.546185 O\n0.668974 0.741283 0.796185 O\n0.331026 0.258717 0.296185 O\n0.663868 0.497053 0.351965 O\n0.336132 0.502947 0.851965 O\n0.997053 0.836132 0.101965 O\n0.002947 0.163868 0.601965 O\n0.502947 0.336132 0.148035 O\n0.497053 0.663868 0.648035 O\n0.836132 0.997053 0.898035 O\n0.163868 0.002947 0.398035 O\n0.573892 0.179108 0.623742 O\n0.426108 0.820892 0.123742 O\n0.679108 0.926108 0.373742 O\n0.320892 0.073892 0.873742 O\n0.820892 0.426108 0.876258 O\n0.179108 0.573892 0.376258 O\n0.926108 0.679108 0.626258 O\n0.073892 0.320892 0.126258 O\n0.698261 0.475586 0.629686 O\n0.301739 0.524414 0.129686 O\n0.975586 0.801739 0.379686 O\n0.024414 0.198261 0.879686 O\n0.524414 0.301739 0.870314 O\n0.475586 0.698261 0.370314 O\n0.801739 0.975586 0.620314 O\n0.198261 0.024414 0.120314 O\n0.907884 0.092116 0.250000 O\n0.092116 0.907884 0.750000 O\n0.592116 0.592116 0.000000 O\n0.407884 0.407884 0.500000 O\n",
"nsites": 100,
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"elements": [
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"H",
"S",
"O"
],
"chemical_system": "Fe-H-O-S",
"density": 2.4610988884588063,
"density_atomic": 0.10238587183622001,
"volume": 976.69725526158,
"volume_molar": 5.881808351090886,
"formula_full": "Fe8 H40 S8 O44",
"formula_reduced": "Fe2H10S2O11",
"formula_anonymous": "A2B2C10D11",
"energy": -597.0060902099999,
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"updated_at": "2021-11-28T01:35:41.625000Z",
"spacegroup": 92
},
{
"id": "mp-1205266",
"created_at": "2022-09-04T14:46:07.531835Z",
"structure_string": "Ba4 H40 Ru4 Cl20 O22\n1.0\n0.000000 -8.960962 0.000000\n-10.663430 -4.480481 0.000000\n-0.973455 -4.480481 -13.276699\nBa H Ru Cl O\n4 40 4 20 22\ndirect\n0.668799 0.788296 0.830561 Ba\n0.287656 0.711704 0.669439 Ba\n0.331201 0.211704 0.169439 Ba\n0.712344 0.288296 0.330561 Ba\n0.248111 0.957470 0.901782 H\n0.107363 0.542530 0.598218 H\n0.751889 0.042530 0.098218 H\n0.892637 0.457470 0.401782 H\n0.296625 0.903324 0.003149 H\n0.203098 0.596676 0.496851 H\n0.703375 0.096676 0.996851 H\n0.796902 0.403324 0.503149 H\n0.638391 0.785506 0.595992 H\n0.019889 0.714494 0.904008 H\n0.361609 0.214494 0.404008 H\n0.980111 0.285506 0.095992 H\n0.496711 0.906153 0.645211 H\n0.048075 0.593847 0.854789 H\n0.503289 0.093847 0.354789 H\n0.951925 0.406153 0.145211 H\n0.728456 0.067236 0.791603 H\n0.587295 0.432764 0.708397 H\n0.271544 0.932764 0.208397 H\n0.412705 0.567236 0.291603 H\n0.557691 0.087500 0.877893 H\n0.523083 0.412500 0.622107 H\n0.442309 0.912500 0.122107 H\n0.476917 0.587500 0.377893 H\n0.321939 0.680220 0.910946 H\n0.913106 0.819780 0.589054 H\n0.678060 0.319780 0.089054 H\n0.086894 0.180220 0.410946 H\n0.476029 0.566623 0.861920 H\n0.904571 0.933377 0.638080 H\n0.523971 0.433377 0.138080 H\n0.095429 0.066623 0.361920 H\n0.681209 0.893446 0.036046 H\n0.610701 0.606554 0.463954 H\n0.318791 0.106554 0.963954 H\n0.389299 0.393446 0.536046 H\n0.696498 0.753948 0.075491 H\n0.525936 0.746052 0.424509 H\n0.303502 0.246052 0.924509 H\n0.474064 0.253948 0.575491 H\n0.908064 0.366778 0.839546 Ru\n0.114387 0.133222 0.660454 Ru\n0.091936 0.633222 0.160454 Ru\n0.885613 0.866778 0.339546 Ru\n0.942987 0.214036 0.978883 Cl\n0.135907 0.285964 0.521117 Cl\n0.057013 0.785964 0.021117 Cl\n0.864093 0.714036 0.478883 Cl\n0.858904 0.533414 0.710720 Cl\n0.103037 0.966586 0.789280 Cl\n0.141096 0.466586 0.289280 Cl\n0.896963 0.033414 0.210720 Cl\n0.770413 0.517945 0.959740 Cl\n0.248098 0.982055 0.540260 Cl\n0.229587 0.482055 0.040260 Cl\n0.751902 0.017945 0.459740 Cl\n0.637096 0.356823 0.861643 Cl\n0.855563 0.143177 0.638357 Cl\n0.362904 0.643177 0.138357 Cl\n0.144437 0.856823 0.361643 Cl\n0.165929 0.394627 0.826648 Cl\n0.387205 0.105373 0.673352 Cl\n0.834071 0.605373 0.173352 Cl\n0.612795 0.894627 0.326648 Cl\n0.011285 0.250000 0.750000 O\n0.988715 0.750000 0.250000 O\n0.336062 0.940717 0.935648 O\n0.212427 0.559283 0.564352 O\n0.663938 0.059283 0.064352 O\n0.787573 0.440717 0.435648 O\n0.545132 0.813623 0.657429 O\n0.016183 0.686377 0.842571 O\n0.454868 0.186377 0.342571 O\n0.983817 0.313623 0.157429 O\n0.666011 0.022901 0.846239 O\n0.535151 0.477099 0.653761 O\n0.333989 0.977099 0.153761 O\n0.464849 0.522901 0.346239 O\n0.415578 0.657449 0.849569 O\n0.922596 0.842551 0.650431 O\n0.584422 0.342551 0.150431 O\n0.077404 0.157449 0.349569 O\n0.637172 0.827330 0.035636 O\n0.500138 0.672670 0.464364 O\n0.362828 0.172670 0.964364 O\n0.499862 0.327330 0.535636 O\n",
"nsites": 90,
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"elements": [
"Ba",
"H",
"Ru",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-H-O-Ru",
"density": 2.689733156752694,
"density_atomic": 0.07094157759645128,
"volume": 1268.649543036129,
"volume_molar": 8.488873470303608,
"formula_full": "Ba4 H40 Ru4 Cl20 O22",
"formula_reduced": "Ba2H20Ru2Cl10O11",
"formula_anonymous": "A2B2C10D11E20",
"energy": -457.3128274,
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"updated_at": "2021-11-28T01:37:24.308000Z",
"spacegroup": 15
},
{
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"id": "mp-623787",
"created_at": "2022-09-04T14:41:44.956506Z",
"structure_string": "Cs4 K4 B20 O34\n1.0\n6.404502 -0.007691 -1.888378\n-0.749452 11.136100 -2.522282\n0.018951 0.011517 11.980997\nCs K B O\n4 4 20 34\ndirect\n0.255180 0.403610 0.888511 Cs\n0.744212 0.595029 0.110057 Cs\n0.366361 0.095502 0.110793 Cs\n0.642181 0.907404 0.890923 Cs\n0.193736 0.327935 0.542605 K\n0.651937 0.173287 0.459591 K\n0.351565 0.825366 0.543360 K\n0.813047 0.675884 0.456563 K\n0.490469 0.836660 0.288023 B\n0.510413 0.162720 0.711513 B\n0.442478 0.425212 0.303090 B\n0.122117 0.764852 0.898084 B\n0.225331 0.984707 0.334003 B\n0.892822 0.514756 0.666198 B\n0.876598 0.234444 0.104072 B\n0.795932 0.336185 0.289862 B\n0.205580 0.663110 0.712986 B\n0.047769 0.870738 0.730977 B\n0.858446 0.924783 0.299409 B\n0.954434 0.128806 0.271373 B\n0.142563 0.073575 0.699106 B\n0.560302 0.574200 0.700137 B\n0.224844 0.731845 0.102378 B\n0.684721 0.370837 0.729760 B\n0.776078 0.013838 0.664539 B\n0.108333 0.484724 0.334342 B\n0.317469 0.628004 0.270490 B\n0.776027 0.267238 0.898423 B\n0.057233 0.864410 0.856118 O\n0.764887 0.317731 0.157569 O\n0.232315 0.680371 0.844521 O\n0.434371 0.739730 0.336672 O\n0.073663 0.747958 0.999739 O\n0.428868 0.955711 0.347227 O\n0.204847 0.631696 0.143999 O\n0.151636 0.599247 0.325400 O\n0.174042 0.100329 0.329234 O\n0.415340 0.658129 0.691167 O\n0.722047 0.841514 0.309406 O\n0.924241 0.252170 0.002130 O\n0.847189 0.399663 0.672663 O\n0.801376 0.028748 0.263940 O\n0.537754 0.470255 0.734904 O\n0.573786 0.043680 0.652975 O\n0.101694 0.760295 0.664920 O\n0.083003 0.544228 0.653413 O\n0.386024 0.818524 0.156587 O\n0.918912 0.455157 0.347988 O\n0.929748 0.098669 0.666410 O\n0.900439 0.238990 0.337565 O\n0.587930 0.341936 0.313429 O\n0.613859 0.180917 0.843340 O\n0.258997 0.399752 0.332114 O\n0.278593 0.156915 0.688767 O\n0.827943 0.899194 0.672737 O\n0.464254 0.528764 0.266764 O\n0.566669 0.259728 0.663710 O\n0.743877 0.600444 0.671359 O\n0.199434 0.972111 0.738677 O\n0.944513 0.135280 0.145989 O\n0.070518 0.898328 0.327197 O\n0.799746 0.366235 0.855794 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Cs",
"K",
"B",
"O"
],
"chemical_system": "B-Cs-K-O",
"density": 2.8125495478829046,
"density_atomic": 0.07251199440367152,
"volume": 855.0309574282063,
"volume_molar": 8.305027064177784,
"formula_full": "Cs4 K4 B20 O34",
"formula_reduced": "Cs2K2B10O17",
"formula_anonymous": "A2B2C10D17",
"energy": -483.2896778,
"energy_per_atom": -7.794994803225807,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.9316778,
"band_gap": 4.9336,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.983000Z",
"spacegroup": 5
}
]
}