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{
"id": "mp-1197248",
"created_at": "2022-09-04T14:39:06.431545Z",
"structure_string": "Na2 B48 S12 Br48 O24\n1.0\n6.632011 -11.486980 0.000000\n6.632011 11.486980 0.000000\n0.000000 0.000000 19.713806\nNa B S Br O\n2 48 12 48 24\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.333296 0.745320 0.319087 B\n0.412023 0.666704 0.319087 B\n0.254680 0.587977 0.319087 B\n0.587977 0.254680 0.819087 B\n0.666704 0.412023 0.819087 B\n0.745320 0.333296 0.819087 B\n0.666704 0.254680 0.680913 B\n0.587977 0.333296 0.680913 B\n0.745320 0.412023 0.680913 B\n0.412023 0.745320 0.180913 B\n0.333296 0.587977 0.180913 B\n0.254680 0.666704 0.180913 B\n0.460697 0.794304 0.266255 B\n0.333607 0.539303 0.266255 B\n0.205696 0.666393 0.266255 B\n0.666393 0.205696 0.766255 B\n0.539303 0.333607 0.766255 B\n0.794304 0.460697 0.766255 B\n0.539303 0.205696 0.733745 B\n0.666393 0.460697 0.733745 B\n0.794304 0.333607 0.733745 B\n0.333607 0.794304 0.233745 B\n0.460697 0.666393 0.233745 B\n0.205696 0.539303 0.233745 B\n0.999012 0.920288 0.569190 B\n0.921276 0.000988 0.569190 B\n0.079712 0.078724 0.569190 B\n0.078724 0.079712 0.069190 B\n0.000988 0.921276 0.069190 B\n0.920288 0.999012 0.069190 B\n0.000988 0.079712 0.430810 B\n0.078724 0.999012 0.430810 B\n0.920288 0.921276 0.430810 B\n0.921276 0.920288 0.930810 B\n0.999012 0.078724 0.930810 B\n0.079712 0.000988 0.930810 B\n0.124271 0.994388 0.517192 B\n0.870117 0.875729 0.517192 B\n0.005612 0.129883 0.517192 B\n0.129883 0.005612 0.017192 B\n0.875729 0.870117 0.017192 B\n0.994388 0.124271 0.017192 B\n0.875729 0.005612 0.482808 B\n0.129883 0.124271 0.482808 B\n0.994388 0.870117 0.482808 B\n0.870117 0.994388 0.982808 B\n0.124271 0.129883 0.982808 B\n0.005612 0.875729 0.982808 B\n0.485154 0.147998 0.391828 S\n0.662844 0.514846 0.391828 S\n0.852002 0.337156 0.391828 S\n0.337156 0.852002 0.891828 S\n0.514846 0.662844 0.891828 S\n0.147998 0.485154 0.891828 S\n0.514846 0.852002 0.608172 S\n0.337156 0.485154 0.608172 S\n0.147998 0.662844 0.608172 S\n0.662844 0.147998 0.108172 S\n0.485154 0.337156 0.108172 S\n0.852002 0.514846 0.108172 S\n0.333640 0.832417 0.398706 Br\n0.498777 0.666360 0.398706 Br\n0.167583 0.501223 0.398706 Br\n0.501223 0.167583 0.898706 Br\n0.666360 0.498777 0.898706 Br\n0.832417 0.333640 0.898706 Br\n0.666360 0.167583 0.601294 Br\n0.501223 0.333640 0.601294 Br\n0.832417 0.498777 0.601294 Br\n0.498777 0.832417 0.101294 Br\n0.333640 0.501223 0.101294 Br\n0.167583 0.666360 0.101294 Br\n0.603837 0.939210 0.284424 Br\n0.335373 0.396163 0.284424 Br\n0.060790 0.664627 0.284424 Br\n0.664627 0.060790 0.784424 Br\n0.396163 0.335373 0.784424 Br\n0.939210 0.603837 0.784424 Br\n0.396163 0.060790 0.715576 Br\n0.664627 0.603837 0.715576 Br\n0.939210 0.335373 0.715576 Br\n0.335373 0.939210 0.215576 Br\n0.603837 0.664627 0.215576 Br\n0.060790 0.396163 0.215576 Br\n0.997259 0.833234 0.648802 Br\n0.835975 0.002741 0.648802 Br\n0.166766 0.164025 0.648802 Br\n0.164025 0.166766 0.148802 Br\n0.002741 0.835975 0.148802 Br\n0.833234 0.997259 0.148802 Br\n0.002741 0.166766 0.351198 Br\n0.164025 0.997259 0.351198 Br\n0.833234 0.835975 0.351198 Br\n0.835975 0.833234 0.851198 Br\n0.997259 0.164025 0.851198 Br\n0.166766 0.002741 0.851198 Br\n0.264519 0.987771 0.536883 Br\n0.723253 0.735481 0.536883 Br\n0.012229 0.276747 0.536883 Br\n0.276747 0.012229 0.036883 Br\n0.735481 0.723253 0.036883 Br\n0.987771 0.264519 0.036883 Br\n0.735481 0.012229 0.463117 Br\n0.276747 0.264519 0.463117 Br\n0.987771 0.723253 0.463117 Br\n0.723253 0.987771 0.963117 Br\n0.264519 0.276747 0.963117 Br\n0.012229 0.735481 0.963117 Br\n0.509277 0.199489 0.324459 O\n0.690212 0.490723 0.324459 O\n0.800511 0.309788 0.324459 O\n0.309788 0.800511 0.824459 O\n0.490723 0.690212 0.824459 O\n0.199489 0.509277 0.824459 O\n0.490723 0.800511 0.675541 O\n0.309788 0.509277 0.675541 O\n0.199489 0.690212 0.675541 O\n0.690212 0.199489 0.175541 O\n0.509277 0.309788 0.175541 O\n0.800511 0.490723 0.175541 O\n0.583169 0.157531 0.429906 O\n0.574362 0.416831 0.429906 O\n0.842469 0.425638 0.429906 O\n0.425638 0.842469 0.929906 O\n0.416831 0.574362 0.929906 O\n0.157531 0.583169 0.929906 O\n0.416831 0.842469 0.570094 O\n0.425638 0.583169 0.570094 O\n0.157531 0.574362 0.570094 O\n0.574362 0.157531 0.070094 O\n0.583169 0.425638 0.070094 O\n0.842469 0.416831 0.070094 O\n",
"nsites": 134,
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"elements": [
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"S",
"Br",
"O"
],
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"density": 2.857653221022417,
"density_atomic": 0.044612156956388406,
"volume": 3003.6655732874483,
"volume_molar": 13.49887826739038,
"formula_full": "Na2 B48 S12 Br48 O24",
"formula_reduced": "NaB24S6(Br2O)12",
"formula_anonymous": "AB6C12D24E24",
"energy": -670.08326551,
"energy_per_atom": -5.000621384402986,
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"energy_uncorrected": -653.59526551,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.819000Z",
"spacegroup": 163
},
{
"id": "mp-19819",
"created_at": "2022-09-04T14:39:17.767495Z",
"structure_string": "Gd1 In1\n1.0\n3.885305 0.000000 0.000000\n0.000000 3.885305 0.000000\n0.000000 0.000000 3.606423\nGd In\n1 1\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 In\n",
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"elements": [
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],
"chemical_system": "Gd-In",
"density": 8.298501244884738,
"density_atomic": 0.03673695003528627,
"volume": 54.441100801209046,
"volume_molar": 16.392598607711484,
"formula_full": "Gd1 In1",
"formula_reduced": "GdIn",
"formula_anonymous": "AB",
"energy": -17.79748613,
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"energy_uncorrected": -17.79748613,
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"is_magnetic": true,
"total_magnetization": 7.1292879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.012000Z",
"spacegroup": 123
},
{
"id": "mp-24196",
"created_at": "2022-09-04T14:39:05.844303Z",
"structure_string": "Tl4 Cu2 H24 S4 O28\n1.0\n12.508983 0.000000 0.000000\n0.000000 6.299402 0.000000\n0.000000 2.344853 8.991858\nTl Cu H S O\n4 2 24 4 28\ndirect\n0.354151 0.655933 0.125352 Tl\n0.854151 0.344067 0.374648 Tl\n0.645849 0.344067 0.874648 Tl\n0.145849 0.655933 0.625352 Tl\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.641487 0.696031 0.532482 H\n0.141487 0.303969 0.967518 H\n0.358513 0.303969 0.467518 H\n0.858513 0.696031 0.032482 H\n0.563492 0.678317 0.399401 H\n0.063492 0.321683 0.100599 H\n0.393521 0.078756 0.201039 H\n0.893521 0.921244 0.298961 H\n0.606479 0.921244 0.798961 H\n0.106479 0.078756 0.701039 H\n0.379140 0.916210 0.731966 H\n0.879140 0.083790 0.768034 H\n0.620860 0.083790 0.268034 H\n0.120860 0.916210 0.231966 H\n0.410835 0.684072 0.697259 H\n0.910835 0.315928 0.802741 H\n0.589165 0.315928 0.302741 H\n0.089165 0.684072 0.197259 H\n0.804177 0.997900 0.176685 H\n0.304177 0.002100 0.323315 H\n0.936508 0.678317 0.899401 H\n0.436508 0.321683 0.600599 H\n0.695823 0.997900 0.676685 H\n0.195823 0.002100 0.823315 H\n0.860450 0.729220 0.611868 S\n0.360450 0.270780 0.888132 S\n0.139550 0.270780 0.388132 S\n0.639550 0.729220 0.111868 S\n0.607956 0.159232 0.348760 O\n0.892044 0.159232 0.848760 O\n0.122132 0.969163 0.796175 O\n0.622132 0.030837 0.703825 O\n0.877868 0.030837 0.203825 O\n0.377868 0.969163 0.296175 O\n0.934501 0.716802 0.997683 O\n0.107956 0.840768 0.151240 O\n0.065499 0.283198 0.002317 O\n0.565499 0.716802 0.497683 O\n0.332448 0.052104 0.861500 O\n0.832448 0.947896 0.638500 O\n0.667552 0.947896 0.138500 O\n0.167552 0.052104 0.361500 O\n0.425918 0.400247 0.759224 O\n0.925918 0.599753 0.740776 O\n0.574082 0.599753 0.240776 O\n0.074082 0.400247 0.259224 O\n0.425314 0.241681 0.025647 O\n0.925314 0.758319 0.474353 O\n0.574686 0.758319 0.974353 O\n0.074686 0.241681 0.525647 O\n0.434501 0.283198 0.502317 O\n0.760680 0.604284 0.601114 O\n0.739320 0.604284 0.101114 O\n0.239320 0.395716 0.398886 O\n0.392044 0.840768 0.651240 O\n0.260680 0.395716 0.898886 O\n",
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"H",
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],
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"density_atomic": 0.08750259309956408,
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"formula_full": "Tl4 Cu2 H24 S4 O28",
"formula_reduced": "Tl2CuH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -342.55571167,
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"updated_at": "2021-11-28T01:34:29.285000Z",
"spacegroup": 14
},
{
"id": "mp-30893",
"created_at": "2022-09-04T14:39:06.856592Z",
"structure_string": "Sr8 Bi6\n1.0\n-5.112441 5.112441 5.112441\n5.112441 -5.112441 5.112441\n5.112441 5.112441 -5.112441\nSr Bi\n8 6\ndirect\n0.500000 0.000000 0.645601 Sr\n0.145601 0.500000 0.000000 Sr\n0.354399 0.354399 0.354399 Sr\n0.000000 0.145601 0.500000 Sr\n0.854399 0.854399 0.854399 Sr\n0.000000 0.645601 0.500000 Sr\n0.500000 0.000000 0.145601 Sr\n0.645601 0.500000 0.000000 Sr\n0.875000 0.250000 0.125000 Bi\n0.125000 0.875000 0.250000 Bi\n0.375000 0.625000 0.750000 Bi\n0.250000 0.125000 0.875000 Bi\n0.750000 0.375000 0.625000 Bi\n0.625000 0.750000 0.375000 Bi\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.073176866625354,
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"volume": 534.4965650654334,
"volume_molar": 22.991525361146703,
"formula_full": "Sr8 Bi6",
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"energy": -49.1369135,
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"spacegroup": 220
},
{
"id": "mp-1202698",
"created_at": "2022-09-04T14:39:06.079292Z",
"structure_string": "Nd2 Ni24 B12\n1.0\n3.698562 -4.809122 0.000000\n3.698562 4.809122 0.000000\n0.000000 0.000000 11.046656\nNd Ni B\n2 24 12\ndirect\n0.835298 0.835298 0.498437 Nd\n0.164702 0.164702 0.998437 Nd\n0.566117 0.566117 0.918321 Ni\n0.433883 0.433883 0.418321 Ni\n0.778824 0.778824 0.099616 Ni\n0.221176 0.221176 0.599616 Ni\n0.541731 0.804455 0.734636 Ni\n0.804455 0.541731 0.734636 Ni\n0.458269 0.195545 0.234636 Ni\n0.195545 0.458269 0.234636 Ni\n0.145652 0.881014 0.755665 Ni\n0.881014 0.145652 0.755665 Ni\n0.854348 0.118986 0.255665 Ni\n0.118986 0.854348 0.255665 Ni\n0.659943 0.273068 0.567814 Ni\n0.273068 0.659943 0.567814 Ni\n0.340057 0.726932 0.067814 Ni\n0.726932 0.340057 0.067814 Ni\n0.628974 0.994400 0.936825 Ni\n0.994400 0.628974 0.936825 Ni\n0.371026 0.005600 0.436825 Ni\n0.005600 0.371026 0.436825 Ni\n0.474145 0.212049 0.774956 Ni\n0.212049 0.474145 0.774956 Ni\n0.525855 0.787951 0.274956 Ni\n0.787951 0.525855 0.274956 Ni\n0.835564 0.835564 0.835495 B\n0.164436 0.164436 0.335495 B\n0.488574 0.488574 0.654781 B\n0.511426 0.511426 0.154781 B\n0.324113 0.752771 0.885696 B\n0.752771 0.324113 0.885696 B\n0.675887 0.247229 0.385696 B\n0.247229 0.675887 0.385696 B\n0.401071 0.988002 0.622582 B\n0.988002 0.401071 0.622582 B\n0.598929 0.011998 0.122582 B\n0.011998 0.598929 0.122582 B\n",
"nsites": 38,
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"elements": [
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],
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"density_atomic": 0.09669946538861957,
"volume": 392.9701146462819,
"volume_molar": 6.2276877496664405,
"formula_full": "Nd2 Ni24 B12",
"formula_reduced": "Nd(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -243.44892463,
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"spacegroup": 36
},
{
"id": "mp-1200481",
"created_at": "2022-09-04T14:39:06.863318Z",
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0.122963 H\n0.087079 0.084982 0.877037 H\n0.001548 0.951688 0.066608 H\n0.998452 0.048312 0.933392 H\n0.080382 0.037239 0.128442 H\n0.919618 0.962761 0.871558 H\n0.647170 0.059507 0.020739 H\n0.352830 0.940493 0.979261 H\n0.790905 0.020485 0.993967 H\n0.209095 0.979515 0.006033 H\n0.661318 0.923771 0.028292 H\n0.338682 0.076229 0.971708 H\n0.404624 0.994650 0.110637 H\n0.595376 0.005350 0.889363 H\n0.480577 0.887048 0.091919 H\n0.519423 0.112952 0.908081 H\n0.381050 0.877925 0.147247 H\n0.618950 0.122075 0.852753 H\n0.559659 0.163187 0.227620 H\n0.440341 0.836813 0.772380 H\n0.482039 0.020118 0.241611 H\n0.517961 0.979882 0.758389 H\n0.672644 0.104072 0.264826 H\n0.327356 0.895928 0.735174 H\n0.599921 0.826907 0.200196 H\n0.400079 0.173093 0.799804 H\n0.771233 0.872770 0.172311 H\n0.228767 0.127230 0.827689 H\n0.763726 0.932882 0.236513 H\n0.236274 0.067118 0.763487 H\n0.947843 0.661283 0.221489 H\n0.052157 0.338717 0.778511 H\n0.092719 0.760633 0.192836 H\n0.907281 0.239367 0.807164 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C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
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{
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"structure_string": "Rb12 Co4 O8\n1.0\n6.288746 0.000000 0.000000\n0.000000 7.825803 0.000000\n0.000000 0.000000 12.438482\nRb Co O\n12 4 8\ndirect\n0.776613 0.750000 0.899483 Rb\n0.276613 0.250000 0.600517 Rb\n0.223387 0.250000 0.100517 Rb\n0.723387 0.750000 0.399483 Rb\n0.318301 0.500871 0.862364 Rb\n0.818301 0.499129 0.637636 Rb\n0.681699 0.000871 0.137636 Rb\n0.181699 0.999129 0.362364 Rb\n0.681699 0.499129 0.137636 Rb\n0.181699 0.500871 0.362364 Rb\n0.318301 0.999129 0.862364 Rb\n0.818301 0.000871 0.637636 Rb\n0.306248 0.750000 0.618910 Co\n0.193752 0.750000 0.118910 Co\n0.806248 0.250000 0.881090 Co\n0.693752 0.250000 0.381090 Co\n0.587450 0.250000 0.970725 O\n0.087450 0.750000 0.529275 O\n0.412550 0.750000 0.029275 O\n0.912550 0.250000 0.470725 O\n0.015930 0.250000 0.785725 O\n0.484070 0.250000 0.285725 O\n0.515930 0.750000 0.714275 O\n0.984070 0.750000 0.214275 O\n",
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{
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{
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{
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{
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}