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{
"id": "mp-554625",
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{
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{
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"structure_string": "Na1 Sr1 La1 W1 O6\n1.0\n0.000000 -4.087906 -4.087906\n4.087906 -0.000000 -4.087906\n4.087906 -4.087906 -0.000000\nNa Sr La W O\n1 1 1 1 6\ndirect\n-0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 W\n0.736661 0.263339 0.263339 O\n0.263339 0.736661 0.736661 O\n0.736661 0.263339 0.736661 O\n0.263339 0.736661 0.263339 O\n0.736661 0.736661 0.263339 O\n0.263339 0.263339 0.736661 O\n",
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{
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{
"id": "mp-1206817",
"created_at": "2022-09-04T14:39:09.032708Z",
"structure_string": "Tl2 V2 Cl6\n1.0\n3.519656 -6.096222 0.000000\n3.519656 6.096222 0.000000\n0.000000 0.000000 6.258046\nTl V Cl\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.158535 0.317071 0.250000 Cl\n0.841465 0.682929 0.750000 Cl\n0.682929 0.841465 0.250000 Cl\n0.317071 0.158535 0.750000 Cl\n0.158535 0.841465 0.250000 Cl\n0.841465 0.158535 0.750000 Cl\n",
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{
"id": "mp-1110904",
"created_at": "2022-09-04T14:39:09.036343Z",
"structure_string": "Na2 Li1 In1 F6\n1.0\n0.000000 4.090900 4.090900\n4.090900 0.000000 4.090900\n4.090900 4.090900 0.000000\nNa Li In F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.254680 0.254680 0.745320 F\n0.254680 0.745320 0.745320 F\n0.745320 0.745320 0.254680 F\n0.254680 0.745320 0.254680 F\n0.745320 0.254680 0.745320 F\n0.745320 0.254680 0.254680 F\n",
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{
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"structure_string": "Ca6 Cd32 Cu1\n1.0\n9.730385 0.000000 0.000000\n0.000000 9.730385 0.000000\n0.000000 0.000000 9.730385\nCa Cd Cu\n6 32 1\ndirect\n0.203403 0.000000 0.500000 Ca\n0.796597 0.000000 0.500000 Ca\n0.500000 0.203403 0.000000 Ca\n0.500000 0.796597 0.000000 Ca\n0.000000 0.500000 0.203403 Ca\n0.000000 0.500000 0.796597 Ca\n0.321465 0.500000 0.000000 Cd\n0.678535 0.500000 0.000000 Cd\n0.000000 0.321465 0.500000 Cd\n0.000000 0.678535 0.500000 Cd\n0.500000 0.000000 0.321465 Cd\n0.500000 0.000000 0.678535 Cd\n0.280772 0.280772 0.280772 Cd\n0.719228 0.719228 0.719228 Cd\n0.719228 0.719228 0.280772 Cd\n0.719228 0.280772 0.719228 Cd\n0.280772 0.280772 0.719228 Cd\n0.280772 0.719228 0.280772 Cd\n0.280772 0.719228 0.719228 Cd\n0.719228 0.280772 0.280772 Cd\n0.257459 0.500000 0.500000 Cd\n0.742541 0.500000 0.500000 Cd\n0.500000 0.257459 0.500000 Cd\n0.500000 0.742541 0.500000 Cd\n0.500000 0.500000 0.257459 Cd\n0.500000 0.500000 0.742541 Cd\n0.000000 0.149443 0.258446 Cd\n0.000000 0.850557 0.741554 Cd\n0.000000 0.850557 0.258446 Cd\n0.000000 0.149443 0.741554 Cd\n0.258446 0.000000 0.149443 Cd\n0.741554 0.000000 0.850557 Cd\n0.258446 0.000000 0.850557 Cd\n0.741554 0.000000 0.149443 Cd\n0.149443 0.258446 0.000000 Cd\n0.850557 0.741554 0.000000 Cd\n0.149443 0.741554 0.000000 Cd\n0.850557 0.258446 0.000000 Cd\n0.000000 0.000000 0.000000 Cu\n",
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{
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"structure_string": "Fe12 O24\n1.0\n5.939872 0.000000 0.000000\n2.951597 5.192903 0.000000\n0.215210 0.281707 14.496561\nFe O\n12 24\ndirect\n0.680690 0.655529 0.168337 Fe\n0.501114 0.500540 0.499287 Fe\n0.331217 0.827225 0.333479 Fe\n0.164982 0.659686 0.168998 Fe\n0.999707 0.005249 0.500227 Fe\n0.164519 0.173774 0.168036 Fe\n0.668110 0.173210 0.665536 Fe\n0.499125 0.002261 0.499717 Fe\n0.332389 0.332920 0.833742 Fe\n0.833390 0.333620 0.833966 Fe\n0.832881 0.833213 0.832904 Fe\n0.336496 0.830969 0.954702 Fe\n0.303600 0.345618 0.107379 O\n0.846945 0.354814 0.104487 O\n0.979161 0.495864 0.246001 O\n0.842838 0.805084 0.108705 O\n0.624974 0.672744 0.419968 O\n0.480035 0.536654 0.239160 O\n0.344968 0.835365 0.088594 O\n0.474106 0.967778 0.246048 O\n0.182842 0.691808 0.417616 O\n0.343478 0.828621 0.567594 O\n0.175629 0.131950 0.426161 O\n0.047353 0.973651 0.242589 O\n0.947801 0.026767 0.746891 O\n0.819293 0.882310 0.577483 O\n0.658206 0.172003 0.431160 O\n0.814729 0.310394 0.581905 O\n0.657746 0.164543 0.901703 O\n0.525580 0.028354 0.743893 O\n0.521936 0.451943 0.747002 O\n0.379829 0.326386 0.579283 O\n0.171110 0.163659 0.901554 O\n0.169953 0.669387 0.902064 O\n0.009959 0.501738 0.768695 O\n0.666711 0.667665 0.900034 O\n",
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{
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"structure_string": "Er24 Ga16\n1.0\n-5.755584 5.755584 7.367632\n5.755584 -5.755584 7.367632\n5.755584 5.755584 -7.367632\nEr Ga\n24 16\ndirect\n0.147810 0.647810 0.500000 Er\n0.647810 0.147810 0.500000 Er\n0.852190 0.352190 0.500000 Er\n0.352190 0.852190 0.500000 Er\n0.668400 0.168400 0.836799 Er\n0.331600 0.831600 0.163201 Er\n0.168400 0.331600 0.500000 Er\n0.831600 0.668400 0.500000 Er\n0.068546 0.933405 0.269737 Er\n0.663668 0.798809 0.730263 Er\n0.568546 0.298809 0.135141 Er\n0.163668 0.433405 0.864859 Er\n0.798809 0.068546 0.135141 Er\n0.933405 0.663668 0.864859 Er\n0.433405 0.568546 0.269737 Er\n0.298809 0.163668 0.730263 Er\n0.931454 0.066595 0.730263 Er\n0.336332 0.201191 0.269737 Er\n0.431454 0.701191 0.864859 Er\n0.836332 0.566595 0.135141 Er\n0.201191 0.931454 0.864859 Er\n0.066595 0.336332 0.135141 Er\n0.566595 0.431454 0.730263 Er\n0.701191 0.836332 0.269737 Er\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.115652 0.615652 0.731305 Ga\n0.884348 0.384348 0.268695 Ga\n0.615652 0.884348 0.500000 Ga\n0.384348 0.115652 0.500000 Ga\n0.879638 0.379638 0.855237 Ga\n0.524401 0.024401 0.144763 Ga\n0.379638 0.524401 0.500000 Ga\n0.024401 0.879638 0.500000 Ga\n0.120362 0.620362 0.144763 Ga\n0.475599 0.975599 0.855237 Ga\n0.620362 0.475599 0.500000 Ga\n0.975599 0.120362 0.500000 Ga\n",
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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",
"nsites": 130,
"nelements": 4,
"elements": [
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-O-S",
"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,
"energy_per_atom": -5.676987410384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -699.53636335,
"band_gap": 4.6645,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002147,
"is_theoretical": true,
"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",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Zn",
"density": 3.4694459950978027,
"density_atomic": 0.075273350632935,
"volume": 345.4077675748367,
"volume_molar": 8.000362292050117,
"formula_full": "Ca2 Zn4 P4 O16",
"formula_reduced": "CaZn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -180.2227957,
"energy_per_atom": -6.931645988461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -169.2307957,
"band_gap": 3.7872,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.064000Z",
"spacegroup": 2
},
{
"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",
"nsites": 22,
"nelements": 4,
"elements": [
"Er",
"Mn",
"Sb",
"O"
],
"chemical_system": "Er-Mn-O-Sb",
"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,
"energy_per_atom": -7.856367404999999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -158.21808291,
"band_gap": 1.1665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.325000Z",
"spacegroup": 12
}
]
}