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"results": [
{
"id": "mp-1196181",
"created_at": "2022-09-04T14:47:13.062837Z",
"structure_string": "Al8 C64 Br8 O40\n1.0\n-10.975007 10.975007 5.060099\n10.975007 -10.975007 5.060099\n10.975007 10.975007 -5.060099\nAl C Br O\n8 64 8 40\ndirect\n0.625000 0.190946 0.065946 Al\n0.625000 0.559054 0.434054 Al\n0.440946 0.375000 0.565946 Al\n0.440946 0.875000 0.065946 Al\n0.125000 0.190946 0.565946 Al\n0.125000 0.559054 0.934054 Al\n0.809054 0.375000 0.934054 Al\n0.809054 0.875000 0.434054 Al\n0.441025 0.028541 0.177445 C\n0.441025 0.263580 0.412484 C\n0.278541 0.191025 0.677445 C\n0.278541 0.601097 0.087516 C\n0.851097 0.028541 0.587516 C\n0.851097 0.263580 0.822555 C\n0.513580 0.191025 0.912484 C\n0.513580 0.601097 0.322555 C\n0.808975 0.721459 0.322555 C\n0.808975 0.486420 0.087516 C\n0.971459 0.558975 0.822555 C\n0.971459 0.148903 0.412484 C\n0.398903 0.721459 0.912484 C\n0.398903 0.486420 0.677445 C\n0.736420 0.558975 0.587516 C\n0.736420 0.148903 0.177445 C\n0.388737 0.027777 0.248437 C\n0.388737 0.140300 0.360960 C\n0.277777 0.138737 0.748437 C\n0.277777 0.529340 0.139040 C\n0.779340 0.027777 0.639040 C\n0.779340 0.140300 0.751563 C\n0.390300 0.138737 0.860960 C\n0.390300 0.529340 0.251563 C\n0.861263 0.722223 0.251563 C\n0.861263 0.609700 0.139040 C\n0.972223 0.611263 0.751563 C\n0.972223 0.220660 0.360960 C\n0.470660 0.722223 0.860960 C\n0.470660 0.609700 0.748437 C\n0.859700 0.611263 0.639040 C\n0.859700 0.220660 0.248437 C\n0.435181 0.142625 0.292556 C\n0.392625 0.185181 0.792556 C\n0.392625 0.600069 0.207444 C\n0.850069 0.142625 0.707444 C\n0.814819 0.607375 0.207444 C\n0.857375 0.564819 0.707444 C\n0.857375 0.149931 0.292556 C\n0.399931 0.607375 0.792556 C\n0.290431 0.919459 0.285531 C\n0.290431 0.004900 0.370972 C\n0.169459 0.040431 0.785531 C\n0.169459 0.383928 0.129028 C\n0.633928 0.919459 0.629028 C\n0.633928 0.004900 0.714469 C\n0.254900 0.040431 0.870972 C\n0.254900 0.383928 0.214469 C\n0.959569 0.830541 0.214469 C\n0.959569 0.745100 0.129028 C\n0.080541 0.709569 0.714469 C\n0.080541 0.366072 0.370972 C\n0.616072 0.830541 0.870972 C\n0.616072 0.745100 0.785531 C\n0.995100 0.709569 0.629028 C\n0.995100 0.366072 0.285531 C\n0.216533 0.872500 0.344033 C\n0.122500 0.966532 0.844033 C\n0.122500 0.278467 0.155967 C\n0.528467 0.872500 0.655967 C\n0.033467 0.877500 0.155967 C\n0.127500 0.783467 0.655967 C\n0.127500 0.471533 0.344033 C\n0.721533 0.877500 0.844033 C\n0.067211 0.695915 0.371295 Br\n0.945915 0.817211 0.871295 Br\n0.945915 0.074620 0.128705 Br\n0.324620 0.695915 0.628705 Br\n0.182789 0.054085 0.128705 Br\n0.304085 0.932789 0.628705 Br\n0.304085 0.675380 0.371295 Br\n0.925380 0.054085 0.871295 Br\n0.507334 0.007334 0.014668 O\n0.507334 0.492666 0.500000 O\n0.257334 0.257334 0.514668 O\n0.257334 0.742666 0.000000 O\n0.992666 0.007334 0.500000 O\n0.992666 0.492666 0.985332 O\n0.742666 0.257334 0.000000 O\n0.742666 0.742666 0.485332 O\n0.507851 0.129465 0.143062 O\n0.507851 0.364789 0.378386 O\n0.379465 0.257851 0.643062 O\n0.379465 0.736403 0.121614 O\n0.986403 0.129465 0.621614 O\n0.986403 0.364789 0.856938 O\n0.614789 0.257851 0.878386 O\n0.614789 0.736403 0.356938 O\n0.742149 0.620535 0.356938 O\n0.742149 0.385211 0.121614 O\n0.870535 0.492149 0.856938 O\n0.870535 0.013597 0.378386 O\n0.263597 0.620535 0.878386 O\n0.263597 0.385211 0.643062 O\n0.635211 0.492149 0.621614 O\n0.635211 0.013597 0.143062 O\n0.416091 0.931500 0.161437 O\n0.416091 0.254654 0.484591 O\n0.181500 0.166091 0.661437 O\n0.181500 0.520063 0.015409 O\n0.770063 0.931500 0.515409 O\n0.770063 0.254654 0.838563 O\n0.504654 0.166091 0.984591 O\n0.504654 0.520063 0.338563 O\n0.833909 0.818500 0.338563 O\n0.833909 0.495346 0.015409 O\n0.068500 0.583909 0.838563 O\n0.068500 0.229937 0.484591 O\n0.479937 0.818500 0.984591 O\n0.479937 0.495346 0.661437 O\n0.745346 0.583909 0.515409 O\n0.745346 0.229937 0.161437 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Al",
"C",
"Br",
"O"
],
"chemical_system": "Al-Br-C-O",
"density": 1.5418708767315383,
"density_atomic": 0.04922124891465125,
"volume": 2437.971458385337,
"volume_molar": 12.234839409382486,
"formula_full": "Al8 C64 Br8 O40",
"formula_reduced": "AlC8BrO5",
"formula_anonymous": "ABC5D8",
"energy": -898.9050707299999,
"energy_per_atom": -7.490875589416666,
"energy_above_hull": null,
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"energy_uncorrected": -867.15307073,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.487000Z",
"spacegroup": 141
},
{
"id": "mp-1245294",
"created_at": "2022-09-04T14:39:26.170314Z",
"structure_string": "Ti50 O50\n1.0\n10.637669 0.376976 0.772217\n0.378554 10.318217 0.201415\n0.769711 0.205628 10.827619\nTi O\n50 50\ndirect\n0.329954 0.274080 0.166138 Ti\n0.353617 0.776713 0.461584 Ti\n0.602693 0.890424 0.335946 Ti\n0.939743 0.979128 0.853663 Ti\n0.350821 0.010786 0.311840 Ti\n0.519643 0.307108 0.926780 Ti\n0.363183 0.759840 0.184367 Ti\n0.101763 0.063182 0.398901 Ti\n0.041074 0.853627 0.055725 Ti\n0.168286 0.063214 0.134205 Ti\n0.067955 0.296979 0.683696 Ti\n0.321359 0.810957 0.935368 Ti\n0.124597 0.823486 0.313275 Ti\n0.555804 0.807148 0.612833 Ti\n0.415570 0.435582 0.460308 Ti\n0.075778 0.473337 0.865976 Ti\n0.867421 0.725187 0.228415 Ti\n0.604000 0.839587 0.864903 Ti\n0.347789 0.664814 0.707871 Ti\n0.261438 0.204663 0.925173 Ti\n0.153600 0.320020 0.424882 Ti\n0.483583 0.471715 0.186202 Ti\n0.846220 0.494747 0.741642 Ti\n0.095271 0.551953 0.591988 Ti\n0.105949 0.770090 0.795743 Ti\n0.854804 0.714716 0.970949 Ti\n0.853642 0.767666 0.727479 Ti\n0.027408 0.479278 0.121735 Ti\n0.687219 0.019526 0.565239 Ti\n0.486397 0.087996 0.472808 Ti\n0.459362 0.017562 0.041781 Ti\n0.619450 0.158516 0.220245 Ti\n0.596991 0.648506 0.047499 Ti\n0.924337 0.038143 0.583624 Ti\n0.279021 0.528015 0.025687 Ti\n0.170012 0.008651 0.654372 Ti\n0.924593 0.505446 0.416405 Ti\n0.731967 0.476325 0.242159 Ti\n0.854547 0.777256 0.474713 Ti\n0.186471 0.540089 0.282117 Ti\n0.604582 0.315879 0.624697 Ti\n0.771131 0.970671 0.066718 Ti\n0.622941 0.570075 0.495299 Ti\n0.933548 0.218159 0.033284 Ti\n0.389313 0.014991 0.786979 Ti\n0.858849 0.986453 0.312565 Ti\n0.820689 0.227878 0.784953 Ti\n0.581686 0.532974 0.803424 Ti\n0.307970 0.239680 0.661733 Ti\n0.910538 0.249834 0.295621 Ti\n0.275370 0.679598 0.342466 O\n0.978360 0.204177 0.456849 O\n0.549629 0.511181 0.344410 O\n0.631290 0.341677 0.189301 O\n0.179950 0.181252 0.552734 O\n0.466387 0.271150 0.529897 O\n0.219045 0.169291 0.288196 O\n0.980015 0.917591 0.433359 O\n0.318603 0.398067 0.321854 O\n0.813048 0.122744 0.942547 O\n0.484153 0.812029 0.031825 O\n0.779389 0.885111 0.879209 O\n0.049161 0.396017 0.296794 O\n0.423034 0.575059 0.561825 O\n0.791035 0.384190 0.393442 O\n0.285018 0.006152 0.967887 O\n0.915937 0.619828 0.586409 O\n0.749967 0.177419 0.638324 O\n0.577119 0.956280 0.720420 O\n0.597878 0.977724 0.154406 O\n0.005002 0.890558 0.683259 O\n0.359559 0.045655 0.611110 O\n0.193435 0.326542 0.803169 O\n0.237879 0.637409 0.879291 O\n0.478313 0.374548 0.754050 O\n0.774423 0.637010 0.384990 O\n0.996172 0.125329 0.729029 O\n0.996632 0.664491 0.078782 O\n0.336794 0.349025 0.988624 O\n0.459280 0.141632 0.885111 O\n0.544181 0.747505 0.443344 O\n0.972883 0.630352 0.815290 O\n0.028870 0.043249 0.014884 O\n0.224231 0.407553 0.569840 O\n0.723571 0.646743 0.857804 O\n0.689352 0.359498 0.849980 O\n0.669983 0.072146 0.382884 O\n0.267293 0.864099 0.762500 O\n0.201053 0.814083 0.121713 O\n0.198017 0.692638 0.616711 O\n0.512152 0.499755 0.992940 O\n0.696503 0.480420 0.637196 O\n0.940685 0.349499 0.856274 O\n0.500895 0.196800 0.095442 O\n0.820830 0.126910 0.184193 O\n0.484932 0.722006 0.796194 O\n0.016474 0.667521 0.338019 O\n0.751100 0.631236 0.124223 O\n0.227626 0.923127 0.446739 O\n0.878136 0.368436 0.138976 O\n",
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],
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"density": 4.4920109044322345,
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"volume": 1180.4585351569476,
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"formula_full": "Ti50 O50",
"formula_reduced": "TiO",
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"spacegroup": 1
},
{
"id": "mp-568440",
"created_at": "2022-09-04T14:40:41.285085Z",
"structure_string": "Ho16 Ni80 B40\n1.0\n8.962606 0.000000 0.000000\n0.000000 9.469466 0.000000\n0.000000 0.000000 17.565755\nHo Ni B\n16 80 40\ndirect\n0.780496 0.387110 0.020014 Ho\n0.719504 0.612890 0.520014 Ho\n0.623772 0.858850 0.222038 Ho\n0.219504 0.887110 0.479986 Ho\n0.219504 0.612890 0.979986 Ho\n0.780496 0.112890 0.520014 Ho\n0.376228 0.141150 0.777962 Ho\n0.376228 0.358850 0.277962 Ho\n0.876228 0.358850 0.222038 Ho\n0.123772 0.641150 0.777962 Ho\n0.280496 0.112890 0.979986 Ho\n0.876228 0.141150 0.722038 Ho\n0.719504 0.887110 0.020014 Ho\n0.123772 0.858850 0.277962 Ho\n0.280496 0.387110 0.479986 Ho\n0.623772 0.641150 0.722038 Ho\n0.837563 0.281444 0.872356 Ni\n0.378945 0.461458 0.726992 Ni\n0.042432 0.021943 0.596468 Ni\n0.091199 0.146962 0.849602 Ni\n0.419054 0.667044 0.468581 Ni\n0.231145 0.893075 0.865228 Ni\n0.621055 0.961458 0.773008 Ni\n0.378945 0.038542 0.226992 Ni\n0.042432 0.478057 0.096468 Ni\n0.078778 0.613720 0.515375 Ni\n0.626624 0.176201 0.262963 Ni\n0.268855 0.106925 0.365228 Ni\n0.322355 0.494087 0.130700 Ni\n0.677645 0.505913 0.869300 Ni\n0.408801 0.853038 0.349602 Ni\n0.591199 0.146962 0.650398 Ni\n0.080946 0.332956 0.968581 Ni\n0.162437 0.781444 0.627644 Ni\n0.662437 0.718556 0.372356 Ni\n0.768855 0.393075 0.634772 Ni\n0.121055 0.538542 0.226992 Ni\n0.177645 0.505913 0.630700 Ni\n0.662437 0.781444 0.872356 Ni\n0.919054 0.832956 0.531419 Ni\n0.578778 0.886280 0.484625 Ni\n0.956443 0.718469 0.401441 Ni\n0.043557 0.218469 0.098559 Ni\n0.373376 0.823799 0.737037 Ni\n0.231145 0.606925 0.365228 Ni\n0.543557 0.218469 0.401441 Ni\n0.457568 0.978057 0.096468 Ni\n0.456443 0.718469 0.098559 Ni\n0.457568 0.521943 0.596468 Ni\n0.337563 0.281444 0.627644 Ni\n0.408801 0.646962 0.849602 Ni\n0.822355 0.005913 0.869300 Ni\n0.078778 0.886280 0.015375 Ni\n0.873376 0.676201 0.262963 Ni\n0.542432 0.021943 0.903532 Ni\n0.162437 0.718556 0.127644 Ni\n0.121055 0.961458 0.726992 Ni\n0.322355 0.005913 0.630700 Ni\n0.878945 0.038542 0.273008 Ni\n0.919054 0.667044 0.031419 Ni\n0.580946 0.167044 0.031419 Ni\n0.543557 0.281531 0.901441 Ni\n0.126624 0.323799 0.737037 Ni\n0.621055 0.538542 0.273008 Ni\n0.080946 0.167044 0.468581 Ni\n0.768855 0.106925 0.134772 Ni\n0.677645 0.994087 0.369300 Ni\n0.373376 0.676201 0.237037 Ni\n0.956443 0.781531 0.901441 Ni\n0.177645 0.994087 0.130700 Ni\n0.337563 0.218556 0.127644 Ni\n0.921222 0.113720 0.984625 Ni\n0.542432 0.478057 0.403532 Ni\n0.580946 0.332956 0.531419 Ni\n0.908801 0.853038 0.150398 Ni\n0.626624 0.323799 0.762963 Ni\n0.421222 0.386280 0.015375 Ni\n0.731145 0.893075 0.634772 Ni\n0.456443 0.781531 0.598559 Ni\n0.921222 0.386280 0.484625 Ni\n0.873376 0.823799 0.762963 Ni\n0.908801 0.646962 0.650398 Ni\n0.578778 0.613720 0.984625 Ni\n0.091199 0.353038 0.349602 Ni\n0.957568 0.978057 0.403532 Ni\n0.878945 0.461458 0.773008 Ni\n0.822355 0.494087 0.369300 Ni\n0.731145 0.606925 0.134772 Ni\n0.957568 0.521943 0.903532 Ni\n0.421222 0.113720 0.515375 Ni\n0.837563 0.218556 0.372356 Ni\n0.591199 0.353038 0.150398 Ni\n0.043557 0.281531 0.598559 Ni\n0.419054 0.832956 0.968581 Ni\n0.126624 0.176201 0.237037 Ni\n0.268855 0.393075 0.865228 Ni\n0.666562 0.350819 0.332942 B\n0.523241 0.563362 0.176636 B\n0.046354 0.357646 0.844407 B\n0.787217 0.852232 0.439050 B\n0.038665 0.981999 0.918066 B\n0.976759 0.063362 0.176636 B\n0.166562 0.350819 0.167058 B\n0.038665 0.518001 0.418066 B\n0.546354 0.357646 0.655593 B\n0.212783 0.352232 0.060950 B\n0.166562 0.149181 0.667058 B\n0.787217 0.647768 0.939050 B\n0.538665 0.981999 0.581934 B\n0.212783 0.147768 0.560950 B\n0.666562 0.149181 0.832942 B\n0.953646 0.857646 0.655593 B\n0.023241 0.936638 0.823364 B\n0.833438 0.850819 0.332942 B\n0.453646 0.857646 0.844407 B\n0.461335 0.018001 0.418066 B\n0.712783 0.352232 0.439050 B\n0.961335 0.481999 0.581934 B\n0.333438 0.850819 0.167058 B\n0.953646 0.642354 0.155593 B\n0.476759 0.063362 0.323364 B\n0.461335 0.481999 0.918066 B\n0.287217 0.852232 0.060950 B\n0.833438 0.649181 0.832942 B\n0.046354 0.142354 0.344407 B\n0.546354 0.142354 0.155593 B\n0.476759 0.436638 0.823364 B\n0.538665 0.518001 0.081934 B\n0.523241 0.936638 0.676636 B\n0.961335 0.018001 0.081934 B\n0.976759 0.436638 0.676636 B\n0.453646 0.642354 0.344407 B\n0.287217 0.647768 0.560950 B\n0.333438 0.649181 0.667058 B\n0.023241 0.563362 0.323364 B\n0.712783 0.147768 0.939050 B\n",
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"elements": [
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],
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"formula_full": "Ho16 Ni80 B40",
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},
{
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"structure_string": "Tm16 Ni80 B40\n1.0\n8.934822 0.000000 0.000000\n0.000000 9.429360 0.000000\n0.000000 0.000000 17.478336\nTm Ni B\n16 80 40\ndirect\n0.124444 0.858831 0.278041 Tm\n0.375556 0.141169 0.778041 Tm\n0.624444 0.641169 0.721959 Tm\n0.875556 0.358831 0.221959 Tm\n0.875556 0.141169 0.721959 Tm\n0.624444 0.858831 0.221959 Tm\n0.375556 0.358831 0.278041 Tm\n0.124444 0.641169 0.778041 Tm\n0.219235 0.887504 0.480126 Tm\n0.280765 0.112496 0.980126 Tm\n0.719235 0.612496 0.519874 Tm\n0.780765 0.387504 0.019874 Tm\n0.780765 0.112496 0.519874 Tm\n0.719235 0.887504 0.019874 Tm\n0.280765 0.387504 0.480126 Tm\n0.219235 0.612496 0.980126 Tm\n0.121527 0.962169 0.727174 Ni\n0.378473 0.037831 0.227174 Ni\n0.621527 0.537831 0.272826 Ni\n0.878473 0.462169 0.772826 Ni\n0.878473 0.037831 0.272826 Ni\n0.621527 0.962169 0.772826 Ni\n0.378473 0.462169 0.727174 Ni\n0.121527 0.537831 0.227174 Ni\n0.126515 0.177098 0.237266 Ni\n0.373485 0.822902 0.737266 Ni\n0.626515 0.322902 0.762734 Ni\n0.873485 0.677098 0.262734 Ni\n0.873485 0.822902 0.762734 Ni\n0.626515 0.177098 0.262734 Ni\n0.373485 0.677098 0.237266 Ni\n0.126515 0.322902 0.737266 Ni\n0.079324 0.886104 0.015228 Ni\n0.420676 0.113896 0.515228 Ni\n0.579324 0.613896 0.984772 Ni\n0.920676 0.386104 0.484772 Ni\n0.920676 0.113896 0.984772 Ni\n0.579324 0.886104 0.484772 Ni\n0.420676 0.386104 0.015228 Ni\n0.079324 0.613896 0.515228 Ni\n0.161728 0.781600 0.627484 Ni\n0.338272 0.218400 0.127484 Ni\n0.661728 0.718400 0.372516 Ni\n0.838272 0.281600 0.872516 Ni\n0.838272 0.218400 0.372516 Ni\n0.661728 0.781600 0.872516 Ni\n0.338272 0.281600 0.627484 Ni\n0.161728 0.718400 0.127484 Ni\n0.176978 0.994162 0.131257 Ni\n0.323022 0.005838 0.631257 Ni\n0.676978 0.505838 0.868743 Ni\n0.823022 0.494162 0.368743 Ni\n0.823022 0.005838 0.868743 Ni\n0.676978 0.994162 0.368743 Ni\n0.323022 0.494162 0.131257 Ni\n0.176978 0.505838 0.631257 Ni\n0.231097 0.893361 0.865228 Ni\n0.268903 0.106639 0.365228 Ni\n0.731097 0.606639 0.134772 Ni\n0.768903 0.393361 0.634772 Ni\n0.768903 0.106639 0.134772 Ni\n0.731097 0.893361 0.634772 Ni\n0.268903 0.393361 0.865228 Ni\n0.231097 0.606639 0.365228 Ni\n0.091559 0.147156 0.849611 Ni\n0.408441 0.852844 0.349611 Ni\n0.591559 0.352844 0.150389 Ni\n0.908441 0.647156 0.650389 Ni\n0.908441 0.852844 0.150389 Ni\n0.591559 0.147156 0.650389 Ni\n0.408441 0.647156 0.849611 Ni\n0.091559 0.352844 0.349611 Ni\n0.041655 0.022189 0.595988 Ni\n0.458345 0.977811 0.095988 Ni\n0.541655 0.477811 0.404012 Ni\n0.958345 0.522189 0.904012 Ni\n0.958345 0.977811 0.404012 Ni\n0.541655 0.022189 0.904012 Ni\n0.458345 0.522189 0.595988 Ni\n0.041655 0.477811 0.095988 Ni\n0.043037 0.218606 0.098828 Ni\n0.456963 0.781394 0.598828 Ni\n0.543037 0.281394 0.901172 Ni\n0.956963 0.718606 0.401172 Ni\n0.956963 0.781394 0.901172 Ni\n0.543037 0.218606 0.401172 Ni\n0.456963 0.718606 0.098828 Ni\n0.043037 0.281394 0.598828 Ni\n0.081795 0.166827 0.468982 Ni\n0.418205 0.833173 0.968982 Ni\n0.581795 0.333173 0.531018 Ni\n0.918205 0.666827 0.031018 Ni\n0.918205 0.833173 0.531018 Ni\n0.581795 0.166827 0.031018 Ni\n0.418205 0.666827 0.468982 Ni\n0.081795 0.333173 0.968982 Ni\n0.976592 0.064248 0.176727 B\n0.523408 0.935752 0.676727 B\n0.476592 0.435752 0.823273 B\n0.023408 0.564248 0.323273 B\n0.023408 0.935752 0.823273 B\n0.476592 0.064248 0.323273 B\n0.523408 0.564248 0.176727 B\n0.976592 0.435752 0.676727 B\n0.166814 0.149504 0.667196 B\n0.333186 0.850496 0.167196 B\n0.666814 0.350496 0.332804 B\n0.833186 0.649504 0.832804 B\n0.833186 0.850496 0.332804 B\n0.666814 0.149504 0.832804 B\n0.333186 0.649504 0.667196 B\n0.166814 0.350496 0.167196 B\n0.046435 0.141356 0.344333 B\n0.453565 0.858644 0.844333 B\n0.546435 0.358644 0.655667 B\n0.953565 0.641356 0.155667 B\n0.953565 0.858644 0.655667 B\n0.546435 0.141356 0.155667 B\n0.453565 0.641356 0.344333 B\n0.046435 0.358644 0.844333 B\n0.213312 0.148596 0.560504 B\n0.286688 0.851404 0.060504 B\n0.713312 0.351404 0.439496 B\n0.786688 0.648596 0.939496 B\n0.786688 0.851404 0.439496 B\n0.713312 0.148596 0.939496 B\n0.286688 0.648596 0.560504 B\n0.213312 0.351404 0.060504 B\n0.039921 0.981896 0.918306 B\n0.460079 0.018104 0.418306 B\n0.539921 0.518104 0.081694 B\n0.960079 0.481896 0.581694 B\n0.960079 0.018104 0.081694 B\n0.539921 0.981896 0.581694 B\n0.460079 0.481896 0.918306 B\n0.039921 0.518104 0.418306 B\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Tm",
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],
"chemical_system": "B-Ni-Tm",
"density": 8.830602097321192,
"density_atomic": 0.09235718827650602,
"volume": 1472.5437460572402,
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"formula_full": "Tm16 Ni80 B40",
"formula_reduced": "Tm2(Ni2B)5",
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"band_gap": 0.0,
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"total_magnetization": 0.0832991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.835000Z",
"spacegroup": 61
},
{
"id": "mp-707391",
"created_at": "2022-09-04T14:40:59.683682Z",
"structure_string": "Na12 As4 H96 Se4 O60\n1.0\n9.308699 0.000000 0.000000\n0.000000 13.140788 0.000000\n0.000000 0.000000 13.927963\nNa As H Se O\n12 4 96 4 60\ndirect\n0.749031 0.008384 0.979476 Na\n0.750969 0.991616 0.479476 Na\n0.249031 0.491616 0.020524 Na\n0.250969 0.508384 0.520524 Na\n0.741102 0.212444 0.100310 Na\n0.758898 0.787556 0.600310 Na\n0.241102 0.287556 0.899690 Na\n0.258898 0.712444 0.399690 Na\n0.745043 0.218073 0.390798 Na\n0.754957 0.781927 0.890798 Na\n0.245043 0.281927 0.609202 Na\n0.254957 0.718073 0.109202 Na\n0.748091 0.540665 0.272872 As\n0.751909 0.459335 0.772872 As\n0.248091 0.959335 0.727128 As\n0.251909 0.040665 0.227128 As\n0.989817 0.084940 0.057681 H\n0.510183 0.915060 0.557681 H\n0.489817 0.415060 0.942319 H\n0.010183 0.584940 0.442319 H\n0.959589 0.038364 0.157483 H\n0.540411 0.961636 0.657483 H\n0.459589 0.461636 0.842517 H\n0.040411 0.538364 0.342517 H\n0.012286 0.359463 0.025894 H\n0.487714 0.640537 0.525894 H\n0.512286 0.140537 0.974106 H\n0.987714 0.859463 0.474106 H\n0.971206 0.414408 0.929444 H\n0.528794 0.585592 0.429444 H\n0.471206 0.085592 0.070556 H\n0.028794 0.914408 0.570556 H\n0.778711 0.034059 0.290911 H\n0.721289 0.965941 0.790911 H\n0.278711 0.465941 0.709089 H\n0.221289 0.534059 0.209089 H\n0.945158 0.042836 0.311672 H\n0.554842 0.957164 0.811672 H\n0.445158 0.457164 0.688328 H\n0.054842 0.542836 0.188328 H\n0.498951 0.119737 0.486750 H\n0.001049 0.880263 0.986750 H\n0.998951 0.380263 0.513250 H\n0.501049 0.619737 0.013250 H\n0.478690 0.065283 0.384432 H\n0.021310 0.934717 0.884432 H\n0.978690 0.434717 0.615568 H\n0.521310 0.565283 0.115568 H\n0.513902 0.246121 0.254171 H\n0.986098 0.753879 0.754171 H\n0.013902 0.253879 0.745829 H\n0.486098 0.746121 0.245829 H\n0.608721 0.343690 0.234670 H\n0.891279 0.656310 0.734670 H\n0.108721 0.156310 0.765330 H\n0.391279 0.843690 0.265330 H\n0.709930 0.402846 0.978744 H\n0.790070 0.597154 0.478744 H\n0.209930 0.097154 0.021256 H\n0.290070 0.902846 0.521256 H\n0.653460 0.418975 0.086443 H\n0.846540 0.581025 0.586443 H\n0.153460 0.081025 0.913557 H\n0.346540 0.918975 0.413557 H\n0.937191 0.388914 0.346012 H\n0.562809 0.611086 0.846012 H\n0.437191 0.111086 0.653988 H\n0.062809 0.888914 0.153988 H\n0.034152 0.292821 0.365476 H\n0.465848 0.707179 0.865476 H\n0.534152 0.207179 0.634524 H\n0.965848 0.792821 0.134524 H\n0.664444 0.424367 0.448524 H\n0.835556 0.575633 0.948524 H\n0.164444 0.075633 0.551476 H\n0.335556 0.924367 0.051476 H\n0.664462 0.361533 0.547922 H\n0.835538 0.638467 0.047922 H\n0.164462 0.138467 0.452078 H\n0.335538 0.861533 0.952078 H\n0.554264 0.822248 0.437062 H\n0.945736 0.177752 0.937062 H\n0.054264 0.677752 0.562938 H\n0.445736 0.322248 0.062938 H\n0.687874 0.789857 0.375604 H\n0.812126 0.210143 0.875604 H\n0.187874 0.710143 0.624396 H\n0.312126 0.289857 0.124396 H\n0.545440 0.853297 0.038073 H\n0.954560 0.146703 0.538073 H\n0.045440 0.646703 0.961927 H\n0.454560 0.353297 0.461927 H\n0.671732 0.795475 0.092361 H\n0.828268 0.204525 0.592361 H\n0.171732 0.704525 0.907639 H\n0.328268 0.295475 0.407639 H\n0.022843 0.272718 0.170847 H\n0.477157 0.727282 0.670847 H\n0.522843 0.227282 0.829153 H\n0.977157 0.772718 0.329153 H\n0.933781 0.374635 0.181117 H\n0.566219 0.625365 0.681117 H\n0.433781 0.125365 0.818883 H\n0.066219 0.874635 0.318883 H\n0.648638 0.946276 0.165454 H\n0.851362 0.053724 0.665454 H\n0.148638 0.553724 0.834546 H\n0.351362 0.446276 0.334546 H\n0.546383 0.983539 0.250216 H\n0.953617 0.016461 0.750216 H\n0.046383 0.516461 0.749784 H\n0.453617 0.483539 0.249784 H\n0.765727 0.711856 0.230899 Se\n0.734273 0.288144 0.730899 Se\n0.265727 0.788144 0.769101 Se\n0.234273 0.211856 0.269101 Se\n0.912310 0.479454 0.259634 O\n0.587690 0.520546 0.759634 O\n0.412310 0.020546 0.740366 O\n0.087690 0.979454 0.240366 O\n0.695449 0.532003 0.391566 O\n0.804551 0.467997 0.891566 O\n0.195449 0.967997 0.608434 O\n0.304551 0.032003 0.108434 O\n0.623555 0.479200 0.200672 O\n0.876445 0.520800 0.700672 O\n0.123555 0.020800 0.799328 O\n0.376445 0.979200 0.299328 O\n0.910394 0.071262 0.102599 O\n0.589606 0.928738 0.602599 O\n0.410394 0.428738 0.897401 O\n0.089606 0.571262 0.397401 O\n0.554564 0.112189 0.033862 O\n0.945436 0.887811 0.533862 O\n0.054564 0.387811 0.966138 O\n0.445436 0.612189 0.466138 O\n0.850222 0.063607 0.336880 O\n0.649778 0.936393 0.836880 O\n0.350222 0.436393 0.663120 O\n0.149778 0.563607 0.163120 O\n0.548987 0.099817 0.427032 O\n0.951013 0.900183 0.927032 O\n0.048987 0.400183 0.572968 O\n0.451013 0.599817 0.072968 O\n0.613842 0.269260 0.247382 O\n0.886158 0.730740 0.747382 O\n0.113843 0.230740 0.752618 O\n0.386158 0.769260 0.252618 O\n0.646745 0.372958 0.029888 O\n0.853255 0.627042 0.529888 O\n0.146745 0.127042 0.970112 O\n0.353255 0.872958 0.470112 O\n0.953411 0.331439 0.392581 O\n0.546589 0.668561 0.892581 O\n0.453411 0.168561 0.607419 O\n0.046589 0.831439 0.107419 O\n0.635641 0.357945 0.480228 O\n0.864359 0.642055 0.980228 O\n0.135641 0.142055 0.519772 O\n0.364359 0.857945 0.019772 O\n0.659314 0.826447 0.434475 O\n0.840686 0.173553 0.934475 O\n0.159314 0.673553 0.565525 O\n0.340686 0.326447 0.065525 O\n0.650758 0.856158 0.053130 O\n0.849242 0.143842 0.553130 O\n0.150758 0.643842 0.946870 O\n0.349242 0.356158 0.446870 O\n0.948293 0.313810 0.139182 O\n0.551707 0.686190 0.639182 O\n0.448293 0.186190 0.860818 O\n0.051707 0.813810 0.360818 O\n0.645240 0.988820 0.223647 O\n0.854760 0.011180 0.723647 O\n0.145240 0.511180 0.776353 O\n0.354760 0.488820 0.276353 O\n",
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],
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"updated_at": "2021-11-28T01:35:07.712000Z",
"spacegroup": 19
},
{
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"id": "mp-1199463",
"created_at": "2022-09-04T14:44:05.322170Z",
"structure_string": "Rh16 C48 O48\n1.0\n11.957350 0.000000 0.000000\n0.000000 9.344971 0.000000\n0.000000 0.247164 17.907988\nRh C O\n16 48 48\ndirect\n0.643167 0.671610 0.883530 Rh\n0.143167 0.328390 0.616470 Rh\n0.356833 0.328390 0.116470 Rh\n0.856833 0.671610 0.383530 Rh\n0.744457 0.772345 0.755037 Rh\n0.244457 0.227655 0.744963 Rh\n0.255543 0.227655 0.244963 Rh\n0.755543 0.772345 0.255037 Rh\n0.740054 0.942624 0.880298 Rh\n0.240054 0.057376 0.619702 Rh\n0.259946 0.057376 0.119702 Rh\n0.759946 0.942624 0.380298 Rh\n0.871434 0.697625 0.883084 Rh\n0.371434 0.302375 0.616916 Rh\n0.128566 0.302375 0.116916 Rh\n0.628566 0.697625 0.383084 Rh\n0.642973 0.947649 0.781336 C\n0.142973 0.052351 0.718664 C\n0.357027 0.052351 0.218664 C\n0.857027 0.947649 0.281336 C\n0.835846 0.843822 0.967052 C\n0.335846 0.156178 0.532948 C\n0.164154 0.156178 0.032948 C\n0.664154 0.843822 0.467052 C\n0.859629 0.603230 0.777568 C\n0.359629 0.396770 0.722432 C\n0.140371 0.396770 0.222432 C\n0.640371 0.603230 0.277568 C\n0.492115 0.731479 0.860663 C\n0.992115 0.268521 0.639337 C\n0.507885 0.268521 0.139337 C\n0.007885 0.731479 0.360663 C\n0.638902 0.476887 0.849120 C\n0.138902 0.523113 0.650880 C\n0.361098 0.523113 0.150880 C\n0.861098 0.476887 0.349120 C\n0.629293 0.641678 0.989734 C\n0.129293 0.358322 0.510266 C\n0.370707 0.358322 0.010266 C\n0.870707 0.641678 0.489734 C\n0.656574 0.665804 0.686983 C\n0.156574 0.334196 0.813017 C\n0.343426 0.334196 0.313017 C\n0.843426 0.665804 0.186983 C\n0.829759 0.866245 0.678094 C\n0.329759 0.133755 0.821906 C\n0.170241 0.133755 0.321906 C\n0.670241 0.866245 0.178094 C\n0.644941 0.055178 0.942477 C\n0.144941 0.944822 0.557523 C\n0.355059 0.944822 0.057523 C\n0.855059 0.055178 0.442477 C\n0.840098 0.095299 0.855066 C\n0.340098 0.904701 0.644934 C\n0.159902 0.904701 0.144934 C\n0.659902 0.095299 0.355066 C\n0.883376 0.524770 0.939147 C\n0.383376 0.475230 0.560853 C\n0.116624 0.475230 0.060853 C\n0.616624 0.524770 0.439147 C\n0.028183 0.746024 0.876795 C\n0.528183 0.253976 0.623205 C\n0.971817 0.253976 0.123205 C\n0.471817 0.746024 0.376795 C\n0.570552 0.016161 0.754537 O\n0.070552 0.983839 0.745463 O\n0.429448 0.983839 0.245463 O\n0.929448 0.016161 0.254537 O\n0.858641 0.866311 0.029689 O\n0.358641 0.133689 0.470311 O\n0.141359 0.133689 0.970311 O\n0.641359 0.866311 0.529689 O\n0.898296 0.506858 0.745059 O\n0.398296 0.493142 0.754941 O\n0.101704 0.493142 0.254941 O\n0.601704 0.506858 0.245059 O\n0.400354 0.762476 0.848340 O\n0.900354 0.237524 0.651660 O\n0.599646 0.237524 0.151660 O\n0.099646 0.762476 0.348340 O\n0.634741 0.360252 0.828133 O\n0.134741 0.639748 0.671867 O\n0.365259 0.639748 0.171867 O\n0.865259 0.360252 0.328133 O\n0.619233 0.616101 0.052910 O\n0.119233 0.383899 0.447090 O\n0.380767 0.383899 0.947090 O\n0.880767 0.616101 0.552910 O\n0.607770 0.595732 0.645268 O\n0.107770 0.404268 0.854732 O\n0.392230 0.404268 0.354732 O\n0.892230 0.595732 0.145268 O\n0.879071 0.921185 0.630145 O\n0.379071 0.078815 0.869855 O\n0.120929 0.078815 0.369855 O\n0.620929 0.921185 0.130145 O\n0.589566 0.127667 0.979164 O\n0.089566 0.872333 0.520836 O\n0.410434 0.872333 0.020836 O\n0.910434 0.127667 0.479164 O\n0.900889 0.186428 0.838040 O\n0.400889 0.813572 0.661960 O\n0.099111 0.813572 0.161960 O\n0.599111 0.186428 0.338040 O\n0.883901 0.417469 0.972436 O\n0.383901 0.582531 0.527564 O\n0.116099 0.582531 0.027564 O\n0.616099 0.417469 0.472436 O\n0.122299 0.773572 0.874814 O\n0.622299 0.226428 0.625186 O\n0.877701 0.226428 0.125186 O\n0.377701 0.773572 0.374814 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Rh",
"C",
"O"
],
"chemical_system": "C-O-Rh",
"density": 2.4820005123697784,
"density_atomic": 0.05597038940606237,
"volume": 2001.0580806834416,
"volume_molar": 10.759511991795646,
"formula_full": "Rh16 C48 O48",
"formula_reduced": "Rh(CO)3",
"formula_anonymous": "AB3C3",
"energy": -899.08986801,
"energy_per_atom": -8.027588107232143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -866.11386801,
"band_gap": 2.2534,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.907000Z",
"spacegroup": 14
}
]
}