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{
"id": "mp-1204314",
"created_at": "2022-09-04T14:45:32.553544Z",
"structure_string": "Gd16 B48 O96\n1.0\n0.000000 7.481376 0.000000\n0.000000 -0.000000 12.415241\n16.171564 0.000000 0.000000\nGd B O\n16 48 96\ndirect\n0.250000 0.566988 0.671652 Gd\n0.250000 0.933012 0.171652 Gd\n0.750000 0.433012 0.328348 Gd\n0.750000 0.066988 0.828348 Gd\n0.750000 0.492686 0.620382 Gd\n0.750000 0.007314 0.120382 Gd\n0.250000 0.507314 0.379618 Gd\n0.250000 0.992686 0.879618 Gd\n0.250000 0.912407 0.548037 Gd\n0.250000 0.587593 0.048037 Gd\n0.750000 0.087593 0.451963 Gd\n0.750000 0.412407 0.951963 Gd\n0.750000 0.770621 0.627516 Gd\n0.750000 0.729379 0.127516 Gd\n0.250000 0.229379 0.372484 Gd\n0.250000 0.270621 0.872484 Gd\n0.929472 0.686250 0.782798 B\n0.570528 0.813750 0.282798 B\n0.429472 0.313750 0.217202 B\n0.070528 0.186250 0.717202 B\n0.070528 0.313750 0.217202 B\n0.429472 0.186250 0.717202 B\n0.570528 0.686250 0.782798 B\n0.929472 0.813750 0.282798 B\n0.926729 0.845509 0.441860 B\n0.573271 0.654491 0.941860 B\n0.426729 0.154491 0.558140 B\n0.073271 0.345509 0.058140 B\n0.073271 0.154491 0.558140 B\n0.426729 0.345509 0.058140 B\n0.573271 0.845509 0.441860 B\n0.926729 0.654491 0.941860 B\n0.061278 0.679185 0.530069 B\n0.438722 0.820815 0.030069 B\n0.561278 0.320815 0.469931 B\n0.938722 0.179185 0.969931 B\n0.938722 0.320815 0.469931 B\n0.561278 0.179185 0.969931 B\n0.438722 0.679185 0.530069 B\n0.061278 0.820815 0.030069 B\n0.923631 0.017545 0.653834 B\n0.576369 0.482455 0.153834 B\n0.423631 0.982455 0.346166 B\n0.076369 0.517545 0.846166 B\n0.076369 0.982455 0.346166 B\n0.423631 0.517545 0.846166 B\n0.576369 0.017545 0.653834 B\n0.923631 0.482455 0.153834 B\n0.077071 0.355496 0.610262 B\n0.422929 0.144504 0.110262 B\n0.577071 0.644504 0.389738 B\n0.922929 0.855496 0.889738 B\n0.922929 0.644504 0.389738 B\n0.577071 0.855496 0.889738 B\n0.422929 0.355496 0.610262 B\n0.077071 0.144504 0.110262 B\n0.931131 0.370668 0.757196 B\n0.568869 0.129332 0.257196 B\n0.431131 0.629332 0.242804 B\n0.068869 0.870668 0.742804 B\n0.068869 0.629332 0.242804 B\n0.431131 0.870668 0.742804 B\n0.568869 0.370668 0.757196 B\n0.931131 0.129332 0.257196 B\n0.750000 0.962224 0.660003 O\n0.750000 0.537776 0.160003 O\n0.250000 0.037776 0.339997 O\n0.250000 0.462224 0.839997 O\n0.061239 0.600791 0.781940 O\n0.438761 0.899209 0.281940 O\n0.561239 0.399209 0.218060 O\n0.938761 0.100791 0.718060 O\n0.938761 0.399209 0.218060 O\n0.561239 0.100791 0.718060 O\n0.438761 0.600791 0.781940 O\n0.061239 0.899209 0.281940 O\n0.054868 0.932631 0.428804 O\n0.445132 0.567369 0.928804 O\n0.554868 0.067369 0.571196 O\n0.945132 0.432631 0.071196 O\n0.945132 0.067369 0.571196 O\n0.554868 0.432631 0.071196 O\n0.445132 0.932631 0.428804 O\n0.054868 0.567369 0.928804 O\n0.937209 0.376266 0.549067 O\n0.562791 0.123734 0.049067 O\n0.437209 0.623734 0.450933 O\n0.062791 0.876266 0.950933 O\n0.062791 0.623734 0.450933 O\n0.437209 0.876266 0.950933 O\n0.562791 0.376266 0.549067 O\n0.937209 0.123734 0.049067 O\n0.926813 0.734171 0.870631 O\n0.573187 0.765829 0.370631 O\n0.426813 0.265829 0.129369 O\n0.073187 0.234171 0.629369 O\n0.073187 0.265829 0.129369 O\n0.426813 0.234171 0.629369 O\n0.573187 0.734171 0.870631 O\n0.926813 0.765829 0.370631 O\n0.033726 0.420473 0.684967 O\n0.466274 0.079527 0.184967 O\n0.533726 0.579527 0.315033 O\n0.966274 0.920473 0.815033 O\n0.966274 0.579527 0.315033 O\n0.533726 0.920473 0.815033 O\n0.466274 0.420473 0.684967 O\n0.033726 0.079527 0.184967 O\n0.250000 0.697547 0.562667 O\n0.250000 0.802453 0.062667 O\n0.750000 0.302453 0.437333 O\n0.750000 0.197547 0.937333 O\n0.750000 0.361802 0.725038 O\n0.750000 0.138198 0.225038 O\n0.250000 0.638198 0.274962 O\n0.250000 0.861802 0.774962 O\n0.961070 0.624646 0.594616 O\n0.538930 0.875354 0.094616 O\n0.461070 0.375354 0.405384 O\n0.038930 0.124646 0.905384 O\n0.038930 0.375354 0.405384 O\n0.461070 0.124646 0.905384 O\n0.538930 0.624646 0.594616 O\n0.961070 0.875354 0.094616 O\n0.062416 0.934201 0.665641 O\n0.437584 0.565799 0.165641 O\n0.562416 0.065799 0.334359 O\n0.937584 0.434201 0.834359 O\n0.937584 0.065799 0.334359 O\n0.562416 0.434201 0.834359 O\n0.437584 0.934201 0.665641 O\n0.062416 0.565799 0.165641 O\n0.250000 0.392083 0.579336 O\n0.250000 0.107917 0.079336 O\n0.750000 0.607917 0.420664 O\n0.750000 0.892083 0.920664 O\n0.750000 0.646926 0.755069 O\n0.750000 0.853074 0.255069 O\n0.250000 0.353074 0.244931 O\n0.250000 0.146926 0.744931 O\n0.250000 0.104519 0.548339 O\n0.250000 0.395481 0.048339 O\n0.750000 0.895481 0.451661 O\n0.750000 0.604519 0.951661 O\n0.980491 0.791259 0.519473 O\n0.519509 0.708741 0.019473 O\n0.480491 0.208741 0.480527 O\n0.019509 0.291259 0.980527 O\n0.019509 0.208741 0.480527 O\n0.480491 0.291259 0.980527 O\n0.519509 0.791259 0.519473 O\n0.980491 0.708741 0.019473 O\n0.982610 0.768767 0.724364 O\n0.517390 0.731233 0.224364 O\n0.482610 0.231233 0.275636 O\n0.017390 0.268767 0.775636 O\n0.017390 0.231233 0.275636 O\n0.482610 0.268767 0.775636 O\n0.517390 0.768767 0.724364 O\n0.982610 0.731233 0.224364 O\n",
"nsites": 160,
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"elements": [
"Gd",
"B",
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],
"chemical_system": "B-Gd-O",
"density": 5.053116893572809,
"density_atomic": 0.10652004036813839,
"volume": 1502.0647706012155,
"volume_molar": 5.653528424498519,
"formula_full": "Gd16 B48 O96",
"formula_reduced": "Gd(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1528.8931459700002,
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"band_gap": 2.5524,
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"total_magnetization": 112.0000548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.888000Z",
"spacegroup": 62
},
{
"id": "mp-1247602",
"created_at": "2022-09-04T14:43:18.400453Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 Mn\n0.999740 0.749842 0.749885 Mn\n0.502500 0.249329 0.251940 Mn\n0.501406 0.248674 0.747958 Mn\n0.500287 0.750181 0.250443 Mn\n0.500656 0.750033 0.749929 Mn\n0.105242 0.266621 0.105095 O\n0.104514 0.271286 0.605992 O\n0.104654 0.770631 0.103281 O\n0.104027 0.770347 0.603009 O\n0.608987 0.266380 0.107353 O\n0.604088 0.269701 0.601973 O\n0.604249 0.770260 0.103282 O\n0.604007 0.770337 0.603017 O\n0.398361 0.232375 0.398723 O\n0.395498 0.230481 0.889209 O\n0.395964 0.729468 0.397013 O\n0.396562 0.729036 0.896648 O\n0.885843 0.235223 0.391763 O\n0.895717 0.230975 0.897748 O\n0.896052 0.728977 0.397322 O\n0.896148 0.729689 0.897093 O\n0.140839 0.237065 0.362122 O\n0.142775 0.231605 0.851780 O\n0.146549 0.729156 0.353124 O\n0.146036 0.729111 0.852554 O\n0.646013 0.229583 0.354737 O\n0.645835 0.230099 0.853187 O\n0.646221 0.729425 0.353105 O\n0.645984 0.729401 0.853021 O\n0.361750 0.263349 0.141260 O\n0.353850 0.269451 0.648536 O\n0.354887 0.770312 0.146389 O\n0.354159 0.770302 0.647097 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O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
"nsites": 160,
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"elements": [
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"Ti",
"Mn",
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],
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"density": 4.424887277266685,
"density_atomic": 0.08998019036918718,
"volume": 1778.169165274298,
"volume_molar": 6.692740630233454,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O96",
"formula_reduced": "SrCa7TiMn7O24",
"formula_anonymous": "ABC7D7E24",
"energy": -1244.23106492,
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"band_gap": 0.3636999999999997,
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"total_magnetization": 84.0000051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.420000Z",
"spacegroup": 1
},
{
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{
"id": "mp-1196579",
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{
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"elements": [
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],
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"density": 0.9369229202395986,
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"updated_at": "2021-11-28T01:36:08.617000Z",
"spacegroup": 14
},
{
"id": "mp-1195883",
"created_at": "2022-09-04T14:47:40.425057Z",
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O\n0.601655 0.198960 0.653191 O\n0.101655 0.801040 0.846809 O\n",
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"elements": [
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],
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"density": 2.808244764642186,
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"updated_at": "2021-11-28T01:38:15.105000Z",
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},
{
"id": "mp-1080284",
"created_at": "2022-09-04T14:48:00.258150Z",
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O\n0.436578 0.353564 0.796485 O\n0.936578 0.146436 0.203515 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Rb-Si",
"density": 2.7259424881750096,
"density_atomic": 0.06222181470382804,
"volume": 2571.445412860265,
"volume_molar": 9.678503895563018,
"formula_full": "Rb16 Mg8 Si40 O96",
"formula_reduced": "Rb2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1218.6019388,
"energy_per_atom": -7.6162621175,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1152.6499388,
"band_gap": 4.1926,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:38:30.959000Z",
"spacegroup": 61
},
{
"id": "mp-600242",
"created_at": "2022-09-04T14:48:24.299541Z",
"structure_string": "In4 H96 C24 Br24 N12\n1.0\n9.012571 -14.823286 0.000000\n9.012571 14.823286 0.000000\n-15.367798 0.000000 8.049040\nIn H C Br N\n4 96 24 24 12\ndirect\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.326053 0.095269 0.563013 H\n0.943586 0.115568 0.476755 H\n0.548958 0.615191 0.326221 H\n0.239483 0.648686 0.017869 H\n0.673101 0.959744 0.877194 H\n0.402105 0.690242 0.569587 H\n0.482116 0.668074 0.542504 H\n0.935660 0.756920 0.716648 H\n0.587532 0.980996 0.801483 H\n0.716648 0.935660 0.756920 H\n0.648686 0.017869 0.239483 H\n0.523245 0.056414 0.884432 H\n0.309758 0.430413 0.597895 H\n0.945840 0.031405 0.554014 H\n0.017869 0.239483 0.648686 H\n0.673779 0.451042 0.384809 H\n0.625203 0.944125 0.679592 H\n0.031405 0.554014 0.945840 H\n0.200103 0.069524 0.448265 H\n0.884432 0.523245 0.056414 H\n0.615191 0.326221 0.548958 H\n0.954592 0.800822 0.133368 H\n0.055875 0.320408 0.374797 H\n0.930476 0.551735 0.799897 H\n0.904731 0.436987 0.673947 H\n0.430413 0.597895 0.309758 H\n0.121610 0.638178 0.249099 H\n0.045408 0.199178 0.866632 H\n0.554014 0.945840 0.031405 H\n0.451042 0.384809 0.673779 H\n0.597895 0.309758 0.430413 H\n0.069524 0.448265 0.200103 H\n0.668074 0.542504 0.482116 H\n0.866632 0.045408 0.199178 H\n0.673947 0.904731 0.436987 H\n0.690242 0.569587 0.402105 H\n0.054160 0.968595 0.445986 H\n0.922544 0.555243 0.190817 H\n0.891841 0.348975 0.114203 H\n0.351314 0.982131 0.760517 H\n0.569587 0.402105 0.690242 H\n0.878390 0.361822 0.750901 H\n0.968595 0.445986 0.054160 H\n0.457496 0.517884 0.331926 H\n0.122806 0.326899 0.040256 H\n0.885797 0.108159 0.651025 H\n0.040256 0.122806 0.326899 H\n0.448265 0.200103 0.069524 H\n0.445986 0.054160 0.968595 H\n0.555243 0.190817 0.922544 H\n0.190817 0.922544 0.555243 H\n0.638178 0.249099 0.121610 H\n0.064340 0.243080 0.283352 H\n0.542504 0.482116 0.668074 H\n0.243080 0.283352 0.064340 H\n0.760517 0.351314 0.982131 H\n0.283352 0.064340 0.243080 H\n0.384809 0.673779 0.451042 H\n0.800822 0.133368 0.954592 H\n0.249099 0.121610 0.638178 H\n0.944125 0.679592 0.625203 H\n0.551735 0.799897 0.930476 H\n0.809183 0.077456 0.444757 H\n0.436987 0.673947 0.904731 H\n0.959744 0.877194 0.673101 H\n0.801483 0.587532 0.980996 H\n0.563013 0.326053 0.095269 H\n0.348975 0.114203 0.891841 H\n0.517884 0.331926 0.457496 H\n0.361822 0.750901 0.878390 H\n0.476755 0.943586 0.115568 H\n0.115568 0.476755 0.943586 H\n0.412468 0.019004 0.198517 H\n0.198517 0.412468 0.019004 H\n0.056414 0.884432 0.523245 H\n0.877194 0.673101 0.959744 H\n0.199178 0.866632 0.045408 H\n0.019004 0.198517 0.412468 H\n0.756920 0.716648 0.935660 H\n0.133368 0.954592 0.800822 H\n0.114203 0.891841 0.348975 H\n0.326221 0.548958 0.615191 H\n0.651025 0.885797 0.108159 H\n0.095269 0.563013 0.326053 H\n0.444757 0.809183 0.077456 H\n0.980996 0.801483 0.587532 H\n0.374797 0.055875 0.320408 H\n0.077456 0.444757 0.809183 H\n0.320408 0.374797 0.055875 H\n0.326899 0.040256 0.122806 H\n0.750901 0.878390 0.361822 H\n0.108159 0.651025 0.885797 H\n0.331926 0.457496 0.517884 H\n0.679592 0.625203 0.944125 H\n0.982131 0.760517 0.351314 H\n0.799897 0.930476 0.551735 H\n0.442628 0.538581 0.279387 C\n0.461419 0.720613 0.557372 C\n0.909038 0.115522 0.516083 C\n0.325181 0.998522 0.154526 C\n0.201053 0.015944 0.464841 C\n0.845474 0.674819 0.001478 C\n0.154526 0.325181 0.998522 C\n0.483917 0.090962 0.884478 C\n0.557372 0.461419 0.720613 C\n0.115522 0.516083 0.909038 C\n0.998522 0.154526 0.325181 C\n0.798947 0.984056 0.535159 C\n0.090962 0.884478 0.483917 C\n0.535159 0.798947 0.984056 C\n0.720613 0.557372 0.461419 C\n0.279387 0.442628 0.538581 C\n0.464841 0.201053 0.015944 C\n0.015944 0.464841 0.201053 C\n0.884478 0.483917 0.090962 C\n0.674819 0.001478 0.845474 C\n0.516083 0.909038 0.115522 C\n0.538581 0.279387 0.442628 C\n0.984056 0.535159 0.798947 C\n0.001478 0.845474 0.674819 C\n0.173826 0.111373 0.263776 Br\n0.576964 0.401453 0.942447 Br\n0.314550 0.362545 0.723179 Br\n0.194290 0.783263 0.805520 Br\n0.263776 0.173826 0.111373 Br\n0.423036 0.598547 0.057553 Br\n0.805520 0.194290 0.783263 Br\n0.057553 0.423036 0.598547 Br\n0.598547 0.057553 0.423036 Br\n0.111373 0.263776 0.173826 Br\n0.805710 0.216737 0.194480 Br\n0.194480 0.805710 0.216737 Br\n0.888627 0.736224 0.826174 Br\n0.736224 0.826174 0.888627 Br\n0.783263 0.805520 0.194290 Br\n0.942447 0.576964 0.401453 Br\n0.637455 0.276821 0.685450 Br\n0.362545 0.723179 0.314550 Br\n0.685450 0.637455 0.276821 Br\n0.401453 0.942447 0.576964 Br\n0.216737 0.194480 0.805710 Br\n0.723179 0.314550 0.362545 Br\n0.826174 0.888627 0.736224 Br\n0.276821 0.685450 0.637455 Br\n0.711434 0.626347 0.906204 N\n0.512949 0.148975 0.004219 N\n0.906204 0.711434 0.626347 N\n0.851025 0.995781 0.487051 N\n0.487051 0.851025 0.995781 N\n0.995781 0.487051 0.851025 N\n0.373653 0.093796 0.288566 N\n0.626347 0.906204 0.711434 N\n0.288566 0.373653 0.093796 N\n0.093796 0.288566 0.373653 N\n0.004219 0.512949 0.148975 N\n0.148975 0.004219 0.512949 N\n",
"nsites": 160,
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"elements": [
"In",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-In-N",
"density": 2.2623481853560308,
"density_atomic": 0.07439653593804142,
"volume": 2150.637768044072,
"volume_molar": 8.094652101833518,
"formula_full": "In4 H96 C24 Br24 N12",
"formula_reduced": "InH24C6(Br2N)3",
"formula_anonymous": "AB3C6D6E24",
"energy": -771.38392381,
"energy_per_atom": -4.8211495238125,
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"energy_uncorrected": -754.23592381,
"band_gap": 2.6762,
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"updated_at": "2021-11-28T01:39:38.945000Z",
"spacegroup": 148
},
{
"id": "mp-732003",
"created_at": "2022-09-04T14:48:27.659569Z",
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"elements": [
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"formula_full": "K12 Be12 B12 P24 O100",
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"updated_at": "2021-11-28T01:39:24.395000Z",
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{
"id": "mp-640274",
"created_at": "2022-09-04T14:47:29.321818Z",
"structure_string": "La24 Sn104 Rh32\n1.0\n16.124632 0.000000 -5.700918\n-8.062316 13.964341 -5.700918\n0.000000 0.000000 17.102755\nLa Sn Rh\n24 104 32\ndirect\n0.875586 0.624414 0.750000 La\n0.125105 0.374895 0.250000 La\n0.125586 0.750000 0.374414 La\n0.750000 0.374414 0.125586 La\n0.374895 0.250000 0.125105 La\n0.250210 0.875105 0.125105 La\n0.125105 0.250210 0.875105 La\n0.374414 0.125586 0.750000 La\n0.875105 0.250000 0.624895 La\n0.751172 0.125586 0.875586 La\n0.624895 0.249790 0.374895 La\n0.624414 0.374414 0.748828 La\n0.125586 0.875586 0.751172 La\n0.624414 0.750000 0.875586 La\n0.250000 0.125105 0.374895 La\n0.374414 0.748828 0.624414 La\n0.624895 0.875105 0.250000 La\n0.875586 0.751172 0.125586 La\n0.875105 0.125105 0.250210 La\n0.748828 0.624414 0.374414 La\n0.250000 0.624895 0.875105 La\n0.249790 0.374895 0.624895 La\n0.750000 0.875586 0.624414 La\n0.374895 0.624895 0.249790 La\n0.423390 0.076435 0.346458 Sn\n0.076435 0.229977 0.653045 Sn\n0.001770 0.500000 0.000000 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"formula_full": "La24 Sn104 Rh32",
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"energy": -868.90176866,
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"updated_at": "2021-11-28T01:38:14.352000Z",
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{
"id": "mp-27650",
"created_at": "2022-09-04T14:47:28.898680Z",
"structure_string": "Rb8 B80 H72\n1.0\n7.300889 0.000000 0.000000\n0.000000 12.718106 0.000000\n0.000000 0.000000 19.067215\nRb B H\n8 80 72\ndirect\n0.170223 0.126565 0.419333 Rb\n0.829777 0.873435 0.919333 Rb\n0.329777 0.626565 0.419333 Rb\n0.670223 0.373435 0.919333 Rb\n0.824856 0.866091 0.581580 Rb\n0.175144 0.133909 0.081580 Rb\n0.675144 0.366091 0.581580 Rb\n0.324856 0.633909 0.081580 Rb\n0.433773 0.300026 0.182740 B\n0.566227 0.699974 0.682740 B\n0.066227 0.800026 0.182740 B\n0.933773 0.199974 0.682740 B\n0.639917 0.310276 0.221990 B\n0.360083 0.689724 0.721990 B\n0.860083 0.810276 0.221990 B\n0.139917 0.189724 0.721990 B\n0.601570 0.217787 0.150906 B\n0.398430 0.782213 0.650906 B\n0.898430 0.717787 0.150906 B\n0.101570 0.282213 0.650906 B\n0.507348 0.327086 0.099741 B\n0.492652 0.672914 0.599741 B\n0.992652 0.827086 0.099741 B\n0.007348 0.172914 0.599741 B\n0.542830 0.417666 0.171482 B\n0.457170 0.582334 0.671482 B\n0.957170 0.917666 0.171482 B\n0.042830 0.082334 0.671482 B\n0.830599 0.264129 0.169914 B\n0.169401 0.735871 0.669914 B\n0.669401 0.764129 0.169914 B\n0.330599 0.235871 0.669914 B\n0.736745 0.278612 0.082764 B\n0.263255 0.721388 0.582764 B\n0.763255 0.778612 0.082764 B\n0.236745 0.221388 0.582764 B\n0.695790 0.419403 0.097028 B\n0.304210 0.580597 0.597028 B\n0.804210 0.919403 0.097028 B\n0.195790 0.080597 0.597028 B\n0.787316 0.402957 0.184892 B\n0.212684 0.597043 0.684892 B\n0.712684 0.902957 0.184892 B\n0.287316 0.097043 0.684892 B\n0.903476 0.360555 0.113840 B\n0.096524 0.639445 0.613840 B\n0.596524 0.860555 0.113840 B\n0.403476 0.139445 0.613840 B\n0.603241 0.398571 0.390130 B\n0.396759 0.601429 0.890130 B\n0.896759 0.898571 0.390130 B\n0.103241 0.101429 0.890130 B\n0.675724 0.495595 0.334578 B\n0.324276 0.504405 0.834578 B\n0.824276 0.995595 0.334578 B\n0.175724 0.004405 0.834578 B\n0.770195 0.479844 0.421805 B\n0.229805 0.520156 0.921805 B\n0.729805 0.979844 0.421805 B\n0.270195 0.020156 0.921805 B\n0.810901 0.339387 0.406453 B\n0.189099 0.660613 0.906453 B\n0.689099 0.839387 0.406453 B\n0.310901 0.160613 0.906453 B\n0.719177 0.356958 0.318827 B\n0.280823 0.643042 0.818827 B\n0.780823 0.856958 0.318827 B\n0.219177 0.143042 0.818827 B\n0.904653 0.541709 0.353876 B\n0.095347 0.458291 0.853876 B\n0.595347 0.041709 0.353876 B\n0.404653 0.958291 0.853876 B\n0.999536 0.431788 0.404482 B\n0.000464 0.568212 0.904482 B\n0.500464 0.931788 0.404482 B\n0.499536 0.068212 0.904482 B\n0.963682 0.342250 0.332043 B\n0.036318 0.657750 0.832043 B\n0.536318 0.842250 0.332043 B\n0.463682 0.157750 0.832043 B\n0.866341 0.450063 0.282150 B\n0.133659 0.549937 0.782150 B\n0.633659 0.950063 0.282150 B\n0.366341 0.049937 0.782150 B\n0.072426 0.460056 0.321519 B\n0.927574 0.539944 0.821519 B\n0.427574 0.960056 0.321519 B\n0.572426 0.039944 0.821519 B\n0.616768 0.284953 0.288276 H\n0.383232 0.715047 0.788276 H\n0.883232 0.784953 0.288276 H\n0.116768 0.215047 0.788276 H\n0.888517 0.475433 0.215739 H\n0.111483 0.524567 0.715739 H\n0.611483 0.975433 0.215739 H\n0.388517 0.024567 0.715739 H\n0.285692 0.281102 0.205956 H\n0.714308 0.718898 0.705956 H\n0.214308 0.781102 0.205956 H\n0.785692 0.218898 0.705956 H\n0.576035 0.124725 0.149123 H\n0.423965 0.875275 0.649123 H\n0.923965 0.624725 0.149123 H\n0.076035 0.375275 0.649123 H\n0.396877 0.329171 0.052904 H\n0.603123 0.670829 0.552904 H\n0.103123 0.829171 0.052904 H\n0.896877 0.170829 0.552904 H\n0.471077 0.497473 0.190193 H\n0.528923 0.502527 0.690193 H\n0.028923 0.997473 0.190193 H\n0.971077 0.002527 0.690193 H\n0.935933 0.204044 0.196440 H\n0.064067 0.795956 0.696440 H\n0.564067 0.704044 0.196440 H\n0.435933 0.295956 0.696440 H\n0.766256 0.228121 0.030507 H\n0.233744 0.771879 0.530507 H\n0.733744 0.728121 0.030507 H\n0.266256 0.271879 0.530507 H\n0.690460 0.493763 0.058131 H\n0.309540 0.506237 0.558131 H\n0.809540 0.993763 0.058131 H\n0.190460 0.006237 0.558131 H\n0.053238 0.380499 0.092425 H\n0.946762 0.619501 0.592425 H\n0.446762 0.880499 0.092425 H\n0.553238 0.119501 0.592425 H\n0.453275 0.377893 0.411295 H\n0.546725 0.622107 0.911295 H\n0.046725 0.877893 0.411295 H\n0.953275 0.122107 0.911295 H\n0.570631 0.555876 0.308093 H\n0.429369 0.444124 0.808093 H\n0.929369 0.055876 0.308093 H\n0.070631 0.944124 0.808093 H\n0.742094 0.529285 0.474555 H\n0.257906 0.470715 0.974555 H\n0.757906 0.029285 0.474555 H\n0.242094 0.970715 0.974555 H\n0.816086 0.264321 0.444634 H\n0.183914 0.735679 0.944634 H\n0.683914 0.764321 0.444634 H\n0.316086 0.235679 0.944634 H\n0.929525 0.634863 0.356218 H\n0.070475 0.365137 0.856218 H\n0.570475 0.134863 0.356218 H\n0.429525 0.865137 0.856218 H\n0.108892 0.429333 0.451596 H\n0.891108 0.570667 0.951596 H\n0.391108 0.929333 0.451596 H\n0.608892 0.070667 0.951596 H\n0.035729 0.263007 0.312504 H\n0.964271 0.736993 0.812504 H\n0.464271 0.763007 0.312504 H\n0.535729 0.236993 0.812504 H\n0.220464 0.479323 0.298340 H\n0.779536 0.520677 0.798340 H\n0.279536 0.979323 0.298340 H\n0.720464 0.020677 0.798340 H\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Rb",
"B",
"H"
],
"chemical_system": "B-H-Rb",
"density": 1.5205428277705215,
"density_atomic": 0.09037213305004868,
"volume": 1770.457270399836,
"volume_molar": 6.663714307445747,
"formula_full": "Rb8 B80 H72",
"formula_reduced": "RbB10H9",
"formula_anonymous": "AB9C10",
"energy": -829.9977298600002,
"energy_per_atom": -5.187485811625001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -817.10972986,
"band_gap": 4.4008,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.233000Z",
"spacegroup": 33
},
{
"id": "mp-15125",
"created_at": "2022-09-04T14:48:04.282712Z",
"structure_string": "Rb16 Cd8 Si40 O96\n1.0\n13.622084 0.000000 0.000000\n0.000000 13.892559 0.000000\n0.000000 0.000000 14.125496\nRb Cd Si O\n16 8 40 96\ndirect\n0.124940 0.127878 0.145191 Rb\n0.624940 0.372122 0.854809 Rb\n0.875060 0.627878 0.354809 Rb\n0.375060 0.872122 0.645191 Rb\n0.875060 0.872122 0.854809 Rb\n0.375060 0.627878 0.145191 Rb\n0.124940 0.372122 0.645191 Rb\n0.624940 0.127878 0.354809 Rb\n0.866201 0.377479 0.121430 Rb\n0.366201 0.122521 0.878570 Rb\n0.133799 0.877479 0.378570 Rb\n0.633799 0.622521 0.621430 Rb\n0.133799 0.622521 0.878570 Rb\n0.633799 0.877479 0.121430 Rb\n0.866201 0.122521 0.621430 Rb\n0.366201 0.377479 0.378570 Rb\n0.387067 0.837948 0.939297 Cd\n0.887067 0.662052 0.060703 Cd\n0.612933 0.337948 0.560703 Cd\n0.112933 0.162052 0.439297 Cd\n0.612933 0.162052 0.060703 Cd\n0.112933 0.337948 0.939297 Cd\n0.387067 0.662052 0.439297 Cd\n0.887067 0.837948 0.560703 Cd\n0.342525 0.913100 0.160385 Si\n0.842525 0.586900 0.839615 Si\n0.657475 0.413100 0.339615 Si\n0.157475 0.086900 0.660385 Si\n0.657475 0.086900 0.839615 Si\n0.157475 0.413100 0.160385 Si\n0.342525 0.586900 0.660385 Si\n0.842525 0.913100 0.339615 Si\n0.402108 0.371866 0.689947 Si\n0.902108 0.128134 0.310053 Si\n0.597892 0.871866 0.810053 Si\n0.097892 0.628134 0.189947 Si\n0.597892 0.628134 0.310053 Si\n0.097892 0.871866 0.689947 Si\n0.402108 0.128134 0.189947 Si\n0.902108 0.371866 0.810053 Si\n0.157989 0.594167 0.393945 Si\n0.657989 0.905833 0.606055 Si\n0.842011 0.094167 0.106055 Si\n0.342011 0.405833 0.893945 Si\n0.842011 0.405833 0.606055 Si\n0.342011 0.094167 0.393945 Si\n0.157989 0.905833 0.893945 Si\n0.657989 0.594167 0.106055 Si\n0.080414 0.112748 0.869637 Si\n0.580414 0.387252 0.130363 Si\n0.919586 0.612748 0.630363 Si\n0.419586 0.887252 0.369637 Si\n0.919586 0.887252 0.130363 Si\n0.419586 0.612748 0.869637 Si\n0.080414 0.387252 0.369637 Si\n0.580414 0.112748 0.630363 Si\n0.635000 0.675790 0.902996 Si\n0.135000 0.824210 0.097004 Si\n0.365000 0.175790 0.597004 Si\n0.865000 0.324210 0.402996 Si\n0.365000 0.324210 0.097004 Si\n0.865000 0.175790 0.902996 Si\n0.635000 0.824210 0.402996 Si\n0.135000 0.675790 0.597004 Si\n0.372955 0.159327 0.299971 O\n0.872955 0.340673 0.700029 O\n0.627045 0.659327 0.200029 O\n0.127045 0.840673 0.799971 O\n0.627045 0.840673 0.700029 O\n0.127045 0.659327 0.299971 O\n0.372955 0.340673 0.799971 O\n0.872955 0.159327 0.200029 O\n0.628486 0.180134 0.551060 O\n0.128486 0.319866 0.448940 O\n0.371514 0.680134 0.948940 O\n0.871514 0.819866 0.051060 O\n0.371514 0.819866 0.448940 O\n0.871514 0.680134 0.551060 O\n0.628486 0.319866 0.051060 O\n0.128486 0.180134 0.948940 O\n0.726636 0.885489 0.361751 O\n0.226636 0.614511 0.638249 O\n0.273364 0.385489 0.138249 O\n0.773364 0.114511 0.861751 O\n0.273364 0.114511 0.638249 O\n0.773364 0.385489 0.361751 O\n0.726636 0.614511 0.861751 O\n0.226636 0.885489 0.138249 O\n0.420322 0.632621 0.588607 O\n0.920322 0.867379 0.411393 O\n0.579678 0.132621 0.911393 O\n0.079678 0.367379 0.088607 O\n0.579678 0.367379 0.411393 O\n0.079678 0.132621 0.588607 O\n0.420322 0.867379 0.088607 O\n0.920322 0.632621 0.911393 O\n0.161783 0.968465 0.662786 O\n0.661783 0.531535 0.337214 O\n0.838217 0.468465 0.837214 O\n0.338217 0.031535 0.162786 O\n0.838217 0.031535 0.337214 O\n0.338217 0.468465 0.662786 O\n0.161783 0.531535 0.162786 O\n0.229707 0.437921 0.896408 O\n0.661783 0.968465 0.837214 O\n0.982211 0.617638 0.177406 O\n0.517789 0.382362 0.677406 O\n0.017789 0.117638 0.322594 O\n0.517789 0.117638 0.177406 O\n0.017789 0.382362 0.822594 O\n0.482211 0.617638 0.322594 O\n0.982211 0.882362 0.677406 O\n0.861407 0.626610 0.731343 O\n0.361407 0.873390 0.268657 O\n0.138593 0.126610 0.768657 O\n0.638593 0.373390 0.231343 O\n0.138593 0.373390 0.268657 O\n0.638593 0.126610 0.731343 O\n0.861407 0.873390 0.231343 O\n0.361407 0.626610 0.768657 O\n0.149874 0.709947 0.120293 O\n0.649874 0.790053 0.879707 O\n0.850126 0.209947 0.379707 O\n0.350126 0.290053 0.620293 O\n0.850126 0.290053 0.879707 O\n0.350126 0.209947 0.120293 O\n0.149874 0.790053 0.620293 O\n0.649874 0.709947 0.379707 O\n0.462354 0.365128 0.151074 O\n0.962354 0.134872 0.848926 O\n0.537646 0.865128 0.348926 O\n0.037646 0.634872 0.651074 O\n0.537646 0.634872 0.848926 O\n0.037646 0.865128 0.151074 O\n0.462354 0.134872 0.651074 O\n0.962354 0.365128 0.348926 O\n0.081084 0.502513 0.398766 O\n0.581084 0.997487 0.601234 O\n0.918916 0.002513 0.101234 O\n0.418916 0.497487 0.898766 O\n0.918916 0.497487 0.601234 O\n0.418916 0.002513 0.398766 O\n0.081084 0.997487 0.898766 O\n0.581084 0.502513 0.101234 O\n0.373360 0.167310 0.482083 O\n0.873360 0.332690 0.517917 O\n0.626640 0.667310 0.017917 O\n0.126640 0.832690 0.982083 O\n0.626640 0.832690 0.517917 O\n0.126640 0.667310 0.482083 O\n0.373360 0.332690 0.982083 O\n0.873360 0.167310 0.017917 O\n0.729707 0.437921 0.603592 O\n0.229707 0.062079 0.396408 O\n0.270293 0.937921 0.896408 O\n0.770293 0.562079 0.103592 O\n0.270293 0.562079 0.396408 O\n0.770293 0.937921 0.603592 O\n0.729707 0.062079 0.103592 O\n0.482211 0.882362 0.822594 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-O-Rb-Si",
"density": 3.0600316200514674,
"density_atomic": 0.059853626923983994,
"volume": 2673.1880459509175,
"volume_molar": 10.06144668166611,
"formula_full": "Rb16 Cd8 Si40 O96",
"formula_reduced": "Rb2CdSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1186.93134307,
"energy_per_atom": -7.4183208941875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1120.97934307,
"band_gap": 3.7913,
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"is_magnetic": false,
"total_magnetization": 0.0011122,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.026000Z",
"spacegroup": 61
}
]
}