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{
"id": "mp-1196041",
"created_at": "2022-09-04T14:39:09.045740Z",
"structure_string": "Al4 H64 S6 O56\n1.0\n6.065281 0.045661 -0.053935\n1.026234 7.444893 0.331717\n-0.262831 0.304080 27.340622\nAl H S O\n4 64 6 56\ndirect\n0.509384 0.259718 0.598787 Al\n0.490616 0.740282 0.401213 Al\n0.495988 0.281118 0.902207 Al\n0.504012 0.718882 0.097794 Al\n0.702934 0.540493 0.605896 H\n0.297066 0.459507 0.394104 H\n0.473750 0.566845 0.637818 H\n0.526250 0.433155 0.362182 H\n0.304112 0.483415 0.532871 H\n0.695888 0.516585 0.467129 H\n0.318231 0.284387 0.510986 H\n0.681769 0.715613 0.489014 H\n0.571753 0.944210 0.564673 H\n0.428247 0.055790 0.435327 H\n0.313150 0.977729 0.583827 H\n0.686850 0.022271 0.416173 H\n0.697652 0.259260 0.683287 H\n0.302348 0.740740 0.316713 H\n0.673801 0.046423 0.674097 H\n0.326199 0.953577 0.325903 H\n0.120052 0.408187 0.614205 H\n0.879948 0.591813 0.385795 H\n0.194719 0.278928 0.663666 H\n0.805281 0.721072 0.336334 H\n0.899920 0.110700 0.578574 H\n0.100080 0.889300 0.421426 H\n0.808029 0.243964 0.531656 H\n0.191971 0.756036 0.468344 H\n0.536415 0.116152 0.819850 H\n0.463585 0.883848 0.180150 H\n0.730543 0.244813 0.823268 H\n0.269457 0.755187 0.176732 H\n0.552139 0.953857 0.936463 H\n0.447861 0.046143 0.063537 H\n0.287756 0.997963 0.918033 H\n0.712244 0.002037 0.081967 H\n0.808972 0.249938 0.967306 H\n0.191028 0.750062 0.032694 H\n0.885961 0.112288 0.924131 H\n0.114039 0.887712 0.075869 H\n0.307783 0.496691 0.965355 H\n0.692217 0.503309 0.034645 H\n0.324937 0.293336 0.988908 H\n0.675063 0.706664 0.011092 H\n0.699884 0.557592 0.892428 H\n0.300116 0.442408 0.107572 H\n0.494076 0.571235 0.850733 H\n0.505924 0.428765 0.149267 H\n0.110650 0.451246 0.886259 H\n0.889350 0.548754 0.113741 H\n0.138401 0.322338 0.840924 H\n0.861599 0.677662 0.159076 H\n0.530311 0.959886 0.756758 H\n0.469689 0.040114 0.243242 H\n0.300202 0.086182 0.760501 H\n0.699798 0.913818 0.239499 H\n0.378713 0.779569 0.797572 H\n0.621287 0.220431 0.202428 H\n0.276970 0.604096 0.785522 H\n0.723030 0.395904 0.214478 H\n0.819934 0.764283 0.720997 H\n0.180066 0.235717 0.279003 H\n0.574348 0.781348 0.699402 H\n0.425652 0.218652 0.300598 H\n0.242502 0.632227 0.698979 H\n0.757498 0.367773 0.301021 H\n0.221700 0.776392 0.654272 H\n0.778300 0.223608 0.345728 H\n0.989388 0.755240 0.561983 S\n0.010612 0.244760 0.438017 S\n0.977253 0.765730 0.938757 S\n0.022747 0.234270 0.061243 S\n0.976206 0.380255 0.742492 S\n0.023794 0.619745 0.257508 S\n0.776939 0.828669 0.534759 O\n0.223061 0.171331 0.465241 O\n0.065031 0.902962 0.590205 O\n0.934969 0.097038 0.409795 O\n0.952202 0.604682 0.596888 O\n0.047798 0.395318 0.403112 O\n0.163107 0.690381 0.526697 O\n0.836893 0.309619 0.473303 O\n0.042807 0.929641 0.912904 O\n0.957193 0.070359 0.087096 O\n0.762907 0.819095 0.963854 O\n0.237093 0.180905 0.036146 O\n0.154246 0.688524 0.975600 O\n0.845754 0.311476 0.024400 O\n0.946578 0.629231 0.902658 O\n0.053422 0.370769 0.097342 O\n0.755385 0.399583 0.717164 O\n0.244615 0.600417 0.282836 O\n0.139958 0.245196 0.718047 O\n0.860042 0.754804 0.281953 O\n0.961307 0.314233 0.794512 O\n0.038693 0.685767 0.205488 O\n0.058295 0.559983 0.740267 O\n0.941705 0.440017 0.259733 O\n0.555841 0.498045 0.611088 O\n0.444159 0.501955 0.388912 O\n0.378851 0.355602 0.536607 O\n0.621149 0.644398 0.463393 O\n0.459918 0.023286 0.583415 O\n0.540082 0.976714 0.416585 O\n0.650675 0.171666 0.658723 O\n0.349325 0.828334 0.341277 O\n0.224721 0.300976 0.627093 O\n0.775279 0.699024 0.372907 O\n0.791759 0.218586 0.567654 O\n0.208241 0.781414 0.432346 O\n0.614514 0.191906 0.842087 O\n0.385486 0.808094 0.157913 O\n0.432723 0.046666 0.920870 O\n0.567277 0.953334 0.079130 O\n0.783025 0.223775 0.932310 O\n0.216975 0.776225 0.067690 O\n0.382587 0.369916 0.962290 O\n0.617413 0.630084 0.037710 O\n0.555772 0.515227 0.884362 O\n0.444228 0.484773 0.115638 O\n0.204714 0.343478 0.873504 O\n0.795286 0.656522 0.126496 O\n0.415731 0.004747 0.780459 O\n0.584269 0.995253 0.219541 O\n0.406705 0.646658 0.800805 O\n0.593295 0.353342 0.199195 O\n0.691513 0.853008 0.709039 O\n0.308487 0.146992 0.290961 O\n0.331477 0.695428 0.674880 O\n0.668523 0.304572 0.325120 O\n",
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"elements": [
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],
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"density": 1.6985770182210034,
"density_atomic": 0.1054718338005852,
"volume": 1232.5565538738051,
"volume_molar": 5.709714663145059,
"formula_full": "Al4 H64 S6 O56",
"formula_reduced": "Al2H32S3O28",
"formula_anonymous": "A2B3C28D32",
"energy": -738.00836335,
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"energy_uncorrected": -699.53636335,
"band_gap": 4.6645,
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"updated_at": "2021-11-28T01:34:35.984000Z",
"spacegroup": 2
},
{
"id": "mp-18308",
"created_at": "2022-09-04T14:39:09.048167Z",
"structure_string": "Ca2 Zn4 P4 O16\n1.0\n5.042557 0.000000 0.000000\n-0.609876 8.515649 0.000000\n-1.922268 -3.767314 8.043842\nCa Zn P O\n2 4 4 16\ndirect\n0.775140 0.267456 0.947546 Ca\n0.224860 0.732544 0.052454 Ca\n0.617366 0.389883 0.588697 Zn\n0.382634 0.610117 0.411303 Zn\n0.842512 0.083310 0.288067 Zn\n0.157488 0.916690 0.711933 Zn\n0.890255 0.719160 0.302535 P\n0.109745 0.280840 0.697465 P\n0.320488 0.208740 0.182425 P\n0.679512 0.791260 0.817575 P\n0.039773 0.438935 0.832270 O\n0.960227 0.561065 0.167730 O\n0.441775 0.052156 0.199628 O\n0.558225 0.947844 0.800372 O\n0.061062 0.727468 0.474436 O\n0.938938 0.272532 0.525564 O\n0.996310 0.117587 0.715401 O\n0.003690 0.882413 0.284599 O\n0.432680 0.367177 0.358414 O\n0.567320 0.632823 0.641586 O\n0.608039 0.743257 0.950183 O\n0.391961 0.256743 0.049817 O\n0.421034 0.288332 0.704752 O\n0.578966 0.711668 0.295248 O\n0.999442 0.829354 0.851946 O\n0.000558 0.170646 0.148054 O\n",
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],
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"density": 3.4694459950978027,
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"volume": 345.4077675748367,
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"formula_full": "Ca2 Zn4 P4 O16",
"formula_reduced": "CaZn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -180.2227957,
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},
{
"id": "mp-1225740",
"created_at": "2022-09-04T14:39:09.049037Z",
"structure_string": "Er2 Mn3 Sb3 O14\n1.0\n3.660599 6.152876 0.000000\n-3.660599 6.152876 0.000000\n0.000000 4.053024 6.014920\nEr Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.879410 0.879410 0.373915 O\n0.120590 0.120590 0.626085 O\n0.170405 0.170405 0.073505 O\n0.592066 0.592066 0.648064 O\n0.172282 0.572398 0.088991 O\n0.579209 0.169419 0.673201 O\n0.572398 0.172282 0.088991 O\n0.169419 0.579209 0.673201 O\n0.829595 0.829595 0.926495 O\n0.407934 0.407934 0.351936 O\n0.827718 0.427602 0.911009 O\n0.420791 0.830581 0.326799 O\n0.427602 0.827718 0.911009 O\n0.830581 0.420791 0.326799 O\n",
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],
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"density": 6.671580749324572,
"density_atomic": 0.08119560276141354,
"volume": 270.9506334307925,
"volume_molar": 7.416831152415427,
"formula_full": "Er2 Mn3 Sb3 O14",
"formula_reduced": "Er2Mn3Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -172.84008290999998,
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"spacegroup": 12
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{
"id": "mp-7846",
"created_at": "2022-09-04T14:39:09.453456Z",
"structure_string": "Zn6 P4\n1.0\n5.716305 0.000000 0.000000\n0.000000 5.716305 0.000000\n0.000000 0.000000 5.716305\nZn P\n6 4\ndirect\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.250000 0.750000 0.750000 P\n0.750000 0.750000 0.250000 P\n0.750000 0.250000 0.750000 P\n0.250000 0.250000 0.250000 P\n",
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"density": 4.5903552705284785,
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"volume": 186.78679877146106,
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"formula_full": "Zn6 P4",
"formula_reduced": "Zn3P2",
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{
"id": "mp-676877",
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"structure_string": "Nb1 Cl4 O2\n1.0\n4.528123 0.000000 0.000000\n-1.934074 6.171731 0.000000\n-1.821688 -2.367254 7.086698\nNb Cl O\n1 4 2\ndirect\n0.103889 0.286467 0.821653 Nb\n0.349982 0.306502 0.573448 Cl\n0.725724 0.364586 0.004439 Cl\n0.455835 0.808128 0.114184 Cl\n0.520939 0.708555 0.343501 Cl\n0.836729 0.311097 0.606113 O\n0.963302 0.997364 0.797561 O\n",
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"elements": [
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],
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"density": 2.2363046068436727,
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"formula_full": "Nb1 Cl4 O2",
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{
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"structure_string": "Li4 Cu8 P4 O16\n1.0\n5.568773 0.000000 0.000000\n0.120420 6.197368 0.000000\n0.213591 0.043484 10.314917\nLi Cu P O\n4 8 4 16\ndirect\n0.146773 0.000015 0.248249 Li\n0.156634 0.001989 0.751804 Li\n0.326784 0.251791 0.998784 Li\n0.675192 0.254184 0.757368 Li\n0.366440 0.264929 0.488448 Cu\n0.658868 0.278169 0.260714 Cu\n0.770442 0.511747 0.011213 Cu\n0.761951 0.496278 0.503355 Cu\n0.651703 0.719248 0.262493 Cu\n0.652874 0.717025 0.770606 Cu\n0.356417 0.737670 0.493579 Cu\n0.355646 0.740769 0.993426 Cu\n0.839282 0.012396 0.997320 P\n0.847386 0.999686 0.506589 P\n0.175902 0.491948 0.750284 P\n0.176485 0.499584 0.243075 P\n0.847198 0.006644 0.356194 O\n0.105764 0.996084 0.560466 O\n0.839970 0.004101 0.847043 O\n0.097466 0.017170 0.051342 O\n0.703119 0.197812 0.566155 O\n0.682127 0.212170 0.043434 O\n0.317647 0.293736 0.805153 O\n0.300347 0.284695 0.291394 O\n0.180507 0.497402 0.093474 O\n0.916794 0.501439 0.301007 O\n0.180151 0.491806 0.599516 O\n0.910550 0.487413 0.802518 O\n0.297121 0.710346 0.292107 O\n0.294637 0.708916 0.796455 O\n0.704241 0.799567 0.557497 O\n0.703586 0.813267 0.056345 O\n",
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"formula_full": "Li4 Cu8 P4 O16",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
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{
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"structure_string": "K1 Au1 O2\n1.0\n3.081632 0.000000 0.000000\n0.000000 3.774016 0.000000\n0.000000 0.000000 5.881210\nK Au O\n1 1 2\ndirect\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.770507 O\n0.500000 0.000000 0.229493 O\n",
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"updated_at": "2021-11-28T01:34:45.744000Z",
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{
"id": "mp-1187224",
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"structure_string": "Sr1 Ce3\n1.0\n5.067023 0.000000 0.000000\n0.000000 5.067023 0.000000\n0.000000 0.000000 5.067023\nSr Ce\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n",
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{
"id": "mp-867985",
"created_at": "2022-09-04T14:39:09.059200Z",
"structure_string": "Sm1 Pb1 Au2\n1.0\n0.000000 3.615421 3.615421\n3.615421 0.000000 3.615421\n3.615421 3.615421 0.000000\nSm Pb Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Pb\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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