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{
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"results": [
{
"id": "mp-684591",
"created_at": "2022-09-04T14:48:02.885082Z",
"structure_string": "Al16 O24\n1.0\n5.629663 0.000000 0.000000\n-2.806308 -4.905848 0.000000\n-0.205926 0.008838 -14.082515\nAl O\n16 24\ndirect\n0.160247 0.330546 0.169666 Al\n0.162505 0.837405 0.034122 Al\n0.659395 0.849843 0.047087 Al\n0.661481 0.320219 0.048427 Al\n0.492500 0.990464 0.377757 Al\n0.994500 0.492049 0.376896 Al\n0.828369 0.665764 0.213034 Al\n0.842299 0.664784 0.579258 Al\n0.968650 0.010344 0.757711 Al\n0.993814 0.994085 0.376409 Al\n0.143960 0.308371 0.549138 Al\n0.491742 0.491935 0.378456 Al\n0.477481 0.205416 0.701820 Al\n0.473393 0.490172 0.881984 Al\n0.313100 0.674465 0.707337 Al\n0.529384 0.030727 0.881349 Al\n0.472033 0.989116 0.110572 O\n0.512556 0.508695 0.133884 O\n0.666714 0.345412 0.307751 O\n0.666820 0.818063 0.306860 O\n0.828825 0.661641 0.453176 O\n0.979182 0.506436 0.132525 O\n0.978700 0.977067 0.131668 O\n0.018769 0.002377 0.626997 O\n0.850540 0.169833 0.448443 O\n0.134636 0.814722 0.305485 O\n0.203240 0.360850 0.781228 O\n0.028341 0.504047 0.618154 O\n0.155691 0.324179 0.298290 O\n0.316426 0.165875 0.447591 O\n0.319691 0.642577 0.445439 O\n0.351427 0.696393 0.957491 O\n0.208725 0.889181 0.781990 O\n0.493006 0.470583 0.620856 O\n0.348959 0.173642 0.960805 O\n0.641005 0.821211 0.808279 O\n0.534545 0.973672 0.642116 O\n0.655831 0.345941 0.810337 O\n0.804432 0.157420 0.972722 O\n0.803752 0.657811 0.983557 O\n",
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"formula_full": "Al16 O24",
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"updated_at": "2021-11-28T01:38:24.312000Z",
"spacegroup": 1
},
{
"id": "mp-1639590",
"created_at": "2022-09-04T14:48:12.869541Z",
"structure_string": "Mg40 Fe4 O44\n1.0\n-2.139108 -4.259636 -2.135670\n21.365631 -12.768164 4.276064\n-2.136760 -0.002151 6.409021\nMg Fe O\n40 4 44\ndirect\n0.862174 0.045595 0.588841 Mg\n0.615407 0.295447 0.341402 Mg\n0.361188 0.545060 0.090782 Mg\n0.112075 0.795546 0.838897 Mg\n0.748169 0.249914 0.749525 Mg\n0.502385 0.500268 0.500087 Mg\n0.251579 0.749973 0.251996 Mg\n0.001469 0.999988 0.002123 Mg\n0.295196 0.068266 0.388655 Mg\n0.044320 0.318503 0.136215 Mg\n0.795224 0.568144 0.886941 Mg\n0.545356 0.818285 0.638546 Mg\n0.319067 0.226868 0.954779 Mg\n0.068507 0.477265 0.703747 Mg\n0.818506 0.727261 0.452399 Mg\n0.568372 0.977281 0.202456 Mg\n0.727048 0.091096 0.183780 Mg\n0.478621 0.340972 0.932061 Mg\n0.227128 0.590680 0.681831 Mg\n0.977042 0.841160 0.433725 Mg\n0.885197 0.204365 0.158438 Mg\n0.636445 0.454720 0.908926 Mg\n0.386509 0.704403 0.657615 Mg\n0.136574 0.954405 0.407210 Mg\n0.591439 0.136310 0.772867 Mg\n0.342014 0.385937 0.523078 Mg\n0.094321 0.636093 0.273479 Mg\n0.841521 0.886291 0.022832 Mg\n0.021240 0.159676 0.567781 Mg\n0.769459 0.409244 0.317410 Mg\n0.522552 0.659008 0.068162 Mg\n0.272119 0.909280 0.818130 Mg\n0.161175 0.113635 0.977045 Mg\n0.910849 0.364069 0.726524 Mg\n0.661824 0.614048 0.479278 Mg\n0.411678 0.863688 0.227464 Mg\n0.452045 0.181332 0.363949 Mg\n0.202353 0.431316 0.112031 Mg\n0.952618 0.681770 0.863809 Mg\n0.701921 0.931851 0.613442 Mg\n0.931991 0.522685 0.295495 Fe\n0.681869 0.772715 0.045537 Fe\n0.431899 0.022794 0.795421 Fe\n0.181948 0.272776 0.545483 Fe\n0.931856 0.022802 0.295404 O\n0.681738 0.272713 0.045510 O\n0.431803 0.522660 0.795426 O\n0.181888 0.772755 0.545413 O\n0.248866 0.250112 0.247973 O\n0.000681 0.499156 0.993097 O\n0.751789 0.749295 0.743442 O\n0.502016 0.999279 0.493136 O\n0.361583 0.046253 0.097782 O\n0.114700 0.295238 0.842925 O\n0.862946 0.546198 0.597691 O\n0.611856 0.796264 0.347589 O\n0.797027 0.068219 0.887060 O\n0.556289 0.319179 0.638749 O\n0.305747 0.569285 0.388705 O\n0.046979 0.818129 0.136889 O\n0.807392 0.226179 0.452068 O\n0.558013 0.476019 0.201920 O\n0.316645 0.727409 0.954117 O\n0.066463 0.977403 0.704140 O\n0.658103 0.113443 0.478204 O\n0.407488 0.363220 0.226756 O\n0.160448 0.613506 0.978106 O\n0.908588 0.863685 0.728001 O\n0.954841 0.181999 0.864401 O\n0.703616 0.432054 0.612412 O\n0.456370 0.681998 0.362732 O\n0.205056 0.931879 0.113010 O\n0.220788 0.092472 0.678752 O\n0.973506 0.342427 0.427850 O\n0.727945 0.590838 0.181745 O\n0.471283 0.842352 0.929093 O\n0.390152 0.203211 0.662880 O\n0.135992 0.454456 0.409252 O\n0.892337 0.702917 0.162103 O\n0.642403 0.953188 0.911929 O\n0.522694 0.158798 0.068183 O\n0.272698 0.408448 0.816061 O\n0.024199 0.658805 0.568570 O\n0.774137 0.908820 0.318383 O\n0.089665 0.136842 0.272483 O\n0.840810 0.386527 0.022516 O\n0.590697 0.636808 0.774772 O\n0.339507 0.886783 0.522572 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.686654620720613,
"density_atomic": 0.10285241068795094,
"volume": 855.5949190825249,
"volume_molar": 5.855128450290655,
"formula_full": "Mg40 Fe4 O44",
"formula_reduced": "Mg10FeO11",
"formula_anonymous": "AB10C11",
"energy": -571.51946499,
"energy_per_atom": -6.494539374886363,
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"band_gap": 3.274800000000001,
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"updated_at": "2021-11-28T01:38:46.992000Z",
"spacegroup": 2
},
{
"id": "mp-1038043",
"created_at": "2022-09-04T14:43:58.265038Z",
"structure_string": "Na1 Mg30 Mn1 O32\n1.0\n8.554087 0.000000 0.000000\n0.000000 8.554087 0.000000\n0.000000 0.000000 8.503884\nNa Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252815 0.000000 0.252513 Mg\n0.252815 0.000000 0.747487 Mg\n0.747185 0.000000 0.252513 Mg\n0.747185 0.000000 0.747487 Mg\n0.250211 0.500000 0.250947 Mg\n0.250211 0.500000 0.749053 Mg\n0.749789 0.500000 0.250947 Mg\n0.749789 0.500000 0.749053 Mg\n0.000000 0.252815 0.252513 Mg\n0.000000 0.252815 0.747487 Mg\n0.500000 0.250211 0.250947 Mg\n0.500000 0.250211 0.749053 Mg\n0.000000 0.747185 0.252513 Mg\n0.000000 0.747185 0.747487 Mg\n0.500000 0.749789 0.250947 Mg\n0.500000 0.749789 0.749053 Mg\n0.251099 0.251099 0.000000 Mg\n0.248928 0.248928 0.500000 Mg\n0.748901 0.251099 0.000000 Mg\n0.751072 0.248928 0.500000 Mg\n0.251099 0.748901 0.000000 Mg\n0.248928 0.751072 0.500000 Mg\n0.748901 0.748901 0.000000 Mg\n0.751072 0.751072 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.250602 0.000000 O\n0.000000 0.261539 0.500000 O\n0.500000 0.249857 0.000000 O\n0.500000 0.251948 0.500000 O\n0.000000 0.749398 0.000000 O\n0.000000 0.738461 0.500000 O\n0.500000 0.750143 0.000000 O\n0.500000 0.748052 0.500000 O\n0.249155 0.249155 0.249282 O\n0.249155 0.249155 0.750718 O\n0.750845 0.249155 0.249282 O\n0.750845 0.249155 0.750718 O\n0.249155 0.750845 0.249282 O\n0.249155 0.750845 0.750718 O\n0.750845 0.750845 0.249282 O\n0.750845 0.750845 0.750718 O\n0.000000 0.000000 0.227160 O\n0.000000 0.000000 0.772840 O\n0.500000 0.000000 0.246805 O\n0.500000 0.000000 0.753195 O\n0.000000 0.500000 0.246805 O\n0.000000 0.500000 0.753195 O\n0.500000 0.500000 0.248826 O\n0.500000 0.500000 0.751174 O\n0.250602 0.000000 0.000000 O\n0.261539 0.000000 0.500000 O\n0.749398 0.000000 0.000000 O\n0.738461 0.000000 0.500000 O\n0.249857 0.500000 0.000000 O\n0.251948 0.500000 0.500000 O\n0.750143 0.500000 0.000000 O\n0.748052 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-Na-O",
"density": 3.5200476186609357,
"density_atomic": 0.10285261088750282,
"volume": 622.2496390490401,
"volume_molar": 5.85511705345705,
"formula_full": "Na1 Mg30 Mn1 O32",
"formula_reduced": "NaMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -407.40421109,
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"updated_at": "2021-11-28T01:36:09.504000Z",
"spacegroup": 123
},
{
"id": "mp-982384",
"created_at": "2022-09-04T14:47:05.923506Z",
"structure_string": "Tb6 H18\n1.0\n3.188179 -5.522089 0.000000\n3.188179 5.522089 0.000000\n0.000000 0.000000 6.626986\nTb H\n6 18\ndirect\n0.000000 0.663404 0.750000 Tb\n0.336596 0.336596 0.750000 Tb\n0.663404 0.000000 0.750000 Tb\n0.663404 0.663404 0.250000 Tb\n0.000000 0.336596 0.250000 Tb\n0.336596 0.000000 0.250000 Tb\n0.678218 0.651099 0.592957 H\n0.348901 0.027119 0.592957 H\n0.972881 0.321782 0.592957 H\n0.333333 0.666667 0.681034 H\n0.000000 0.000000 0.750000 H\n0.666667 0.333333 0.818966 H\n0.027119 0.348901 0.907043 H\n0.651099 0.678218 0.907043 H\n0.321782 0.972881 0.907043 H\n0.678218 0.027119 0.092957 H\n0.348901 0.321782 0.092957 H\n0.972881 0.651099 0.092957 H\n0.333333 0.666667 0.181034 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333333 0.318966 H\n0.027119 0.678218 0.407043 H\n0.651099 0.972881 0.407043 H\n0.321782 0.348901 0.407043 H\n",
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"formula_full": "Tb6 H18",
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"spacegroup": 165
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{
"id": "mp-604725",
"created_at": "2022-09-04T14:41:18.401517Z",
"structure_string": "Rb2 Mg2 P2 H24 O20\n1.0\n6.170989 0.000000 0.000000\n0.000000 6.922319 0.000000\n0.000000 0.000000 11.379991\nRb Mg P H O\n2 2 2 24 20\ndirect\n0.349047 0.500000 0.228787 Rb\n0.650953 0.000000 0.728787 Rb\n0.386112 0.500000 0.880426 Mg\n0.613888 0.000000 0.380426 Mg\n0.012639 0.000000 0.011959 P\n0.987361 0.500000 0.511959 P\n0.207192 0.699420 0.693023 H\n0.792808 0.800580 0.193023 H\n0.643830 0.757048 0.011868 H\n0.726252 0.500000 0.710795 H\n0.996771 0.882335 0.503488 H\n0.169777 0.000000 0.341965 H\n0.356170 0.742952 0.511868 H\n0.356170 0.257048 0.511868 H\n0.273748 0.000000 0.210795 H\n0.818206 0.677643 0.313231 H\n0.604655 0.328660 0.520903 H\n0.395345 0.171340 0.020903 H\n0.395345 0.828660 0.020903 H\n0.830223 0.500000 0.841965 H\n0.181794 0.177643 0.813231 H\n0.003229 0.382335 0.003488 H\n0.003229 0.617665 0.003488 H\n0.181794 0.822357 0.813231 H\n0.818206 0.322357 0.313231 H\n0.792808 0.199420 0.193023 H\n0.207192 0.300580 0.693023 H\n0.643830 0.242952 0.011868 H\n0.996771 0.117665 0.503488 H\n0.604655 0.671340 0.520903 H\n0.725841 0.776797 0.271806 O\n0.274159 0.723203 0.771806 O\n0.242449 0.000000 0.069919 O\n0.490440 0.718510 0.993658 O\n0.933536 0.000000 0.463803 O\n0.509560 0.781490 0.493658 O\n0.274159 0.276797 0.771806 O\n0.889174 0.184308 0.053631 O\n0.757551 0.500000 0.569919 O\n0.725841 0.223203 0.271806 O\n0.963269 0.500000 0.376581 O\n0.110826 0.315692 0.553631 O\n0.036731 0.000000 0.876581 O\n0.307004 0.000000 0.298069 O\n0.490440 0.281490 0.993658 O\n0.509560 0.218510 0.493658 O\n0.110826 0.684308 0.553631 O\n0.692996 0.500000 0.798069 O\n0.066464 0.500000 0.963803 O\n0.889174 0.815692 0.053631 O\n",
"nsites": 50,
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"elements": [
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"Mg",
"P",
"H",
"O"
],
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"density": 2.1372104953693065,
"density_atomic": 0.10285412278071938,
"volume": 486.1253846537379,
"volume_molar": 5.8550309867879085,
"formula_full": "Rb2 Mg2 P2 H24 O20",
"formula_reduced": "RbMgP(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy": -283.25224269,
"energy_per_atom": -5.6650448538000004,
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"updated_at": "2021-11-28T01:35:15.774000Z",
"spacegroup": 31
},
{
"id": "mp-1038427",
"created_at": "2022-09-04T14:44:17.873288Z",
"structure_string": "Mg30 Ga1 B1 O32\n1.0\n8.540608 0.000000 0.000000\n0.000000 8.540608 0.000000\n0.000000 0.000000 8.530433\nMg Ga B O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249621 0.000000 0.245538 Mg\n0.249621 0.000000 0.754462 Mg\n0.750379 0.000000 0.245538 Mg\n0.750379 0.000000 0.754462 Mg\n0.249779 0.500000 0.248667 Mg\n0.249779 0.500000 0.751333 Mg\n0.750221 0.500000 0.248667 Mg\n0.750221 0.500000 0.751333 Mg\n0.000000 0.249621 0.245538 Mg\n0.000000 0.249621 0.754462 Mg\n0.500000 0.249779 0.248667 Mg\n0.500000 0.249779 0.751333 Mg\n0.000000 0.750379 0.245538 Mg\n0.000000 0.750379 0.754462 Mg\n0.500000 0.750221 0.248667 Mg\n0.500000 0.750221 0.751333 Mg\n0.248014 0.248014 0.000000 Mg\n0.250980 0.250980 0.500000 Mg\n0.751986 0.248014 0.000000 Mg\n0.749020 0.250980 0.500000 Mg\n0.248014 0.751986 0.000000 Mg\n0.250980 0.749020 0.500000 Mg\n0.751986 0.751986 0.000000 Mg\n0.749020 0.749020 0.500000 Mg\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 B\n0.000000 0.262591 0.000000 O\n0.000000 0.245944 0.500000 O\n0.500000 0.251448 0.000000 O\n0.500000 0.249380 0.500000 O\n0.000000 0.737409 0.000000 O\n0.000000 0.754056 0.500000 O\n0.500000 0.748552 0.000000 O\n0.500000 0.750620 0.500000 O\n0.249048 0.249048 0.250359 O\n0.249048 0.249048 0.749641 O\n0.750952 0.249048 0.250359 O\n0.750952 0.249048 0.749641 O\n0.249048 0.750952 0.250359 O\n0.249048 0.750952 0.749641 O\n0.750952 0.750952 0.250359 O\n0.750952 0.750952 0.749641 O\n0.000000 0.000000 0.271182 O\n0.000000 0.000000 0.728818 O\n0.500000 0.000000 0.253350 O\n0.500000 0.000000 0.746650 O\n0.000000 0.500000 0.253350 O\n0.000000 0.500000 0.746650 O\n0.500000 0.500000 0.251282 O\n0.500000 0.500000 0.748718 O\n0.262591 0.000000 0.000000 O\n0.245944 0.000000 0.500000 O\n0.737409 0.000000 0.000000 O\n0.754056 0.000000 0.500000 O\n0.251448 0.500000 0.000000 O\n0.249380 0.500000 0.500000 O\n0.748552 0.500000 0.000000 O\n0.750620 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Ga-Mg-O",
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"volume": 622.2267160119432,
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"formula_full": "Mg30 Ga1 B1 O32",
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"energy": -401.00265342,
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