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{
"id": "mp-1233894",
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"structure_string": "Sm8 Mg1 Ti4 O20\n1.0\n7.883604 0.000000 -0.284797\n0.000000 3.740593 0.000000\n-0.587969 0.000000 15.976164\nSm Mg Ti O\n8 1 4 20\ndirect\n0.154742 0.250000 0.058911 Sm\n0.081988 0.250000 0.740649 Sm\n0.390012 0.750000 0.228625 Sm\n0.330821 0.750000 0.590718 Sm\n0.622137 0.250000 0.408618 Sm\n0.597376 0.250000 0.754454 Sm\n0.881919 0.750000 0.229456 Sm\n0.830347 0.750000 0.927506 Sm\n0.933740 0.750000 0.420043 Mg\n0.213529 0.250000 0.408978 Ti\n0.346753 0.750000 0.910147 Ti\n0.626065 0.250000 0.068285 Ti\n0.811220 0.750000 0.613256 Ti\n0.124821 0.750000 0.162567 O\n0.171408 0.750000 0.455921 O\n0.051811 0.750000 0.645101 O\n0.137876 0.750000 0.977752 O\n0.366819 0.250000 0.323810 O\n0.207007 0.750000 0.815811 O\n0.407510 0.250000 0.496415 O\n0.421325 0.250000 0.142066 O\n0.379516 0.250000 0.951239 O\n0.333811 0.250000 0.675454 O\n0.659865 0.750000 0.326483 O\n0.605206 0.750000 0.036915 O\n0.557325 0.750000 0.849519 O\n0.756946 0.750000 0.498854 O\n0.770264 0.250000 0.174493 O\n0.603107 0.750000 0.665276 O\n0.855576 0.250000 0.015912 O\n0.943801 0.250000 0.373705 O\n0.822344 0.250000 0.649622 O\n0.861349 0.250000 0.832606 O\n",
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{
"id": "mp-1224906",
"created_at": "2022-09-04T14:40:54.081058Z",
"structure_string": "Ge4 Pb10 S2 O24\n1.0\n7.490136 0.000000 0.000000\n0.000000 10.269671 0.000000\n0.000000 5.105264 8.921268\nGe Pb S O\n4 10 2 24\ndirect\n0.500000 0.378058 0.600491 Ge\n0.000000 0.980253 0.623898 Ge\n0.000000 0.394789 0.985380 Ge\n0.000000 0.625401 0.394227 Ge\n0.500000 0.747899 0.262128 Pb\n0.500000 0.015810 0.741614 Pb\n0.500000 0.281315 0.964861 Pb\n0.000000 0.262818 0.746045 Pb\n0.000000 0.972964 0.273193 Pb\n0.000000 0.764586 0.966119 Pb\n0.768658 0.332663 0.344239 Pb\n0.238099 0.650578 0.677282 Pb\n0.761901 0.650578 0.677282 Pb\n0.231342 0.332663 0.344239 Pb\n0.500000 0.019037 0.377839 S\n0.500000 0.600793 0.019303 S\n0.661694 0.074218 0.281855 O\n0.661460 0.644792 0.072996 O\n0.684909 0.253744 0.647390 O\n0.184386 0.910181 0.750565 O\n0.187480 0.354187 0.904334 O\n0.185389 0.749973 0.341535 O\n0.815614 0.910181 0.750565 O\n0.812520 0.354187 0.904334 O\n0.814611 0.749973 0.341535 O\n0.338306 0.074218 0.281855 O\n0.338540 0.644792 0.072996 O\n0.315091 0.253744 0.647390 O\n0.500000 0.083653 0.482161 O\n0.500000 0.432304 0.085354 O\n0.500000 0.501384 0.403700 O\n0.000000 0.881133 0.521393 O\n0.000000 0.599091 0.880896 O\n0.000000 0.521154 0.597423 O\n0.500000 0.851152 0.469212 O\n0.500000 0.672975 0.852371 O\n0.500000 0.478055 0.702125 O\n0.000000 0.177737 0.508106 O\n0.000000 0.313982 0.181154 O\n0.000000 0.502985 0.320613 O\n",
"nsites": 40,
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"elements": [
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"Pb",
"S",
"O"
],
"chemical_system": "Ge-O-Pb-S",
"density": 6.80122278137659,
"density_atomic": 0.058289076040967114,
"volume": 686.2349297128494,
"volume_molar": 10.331508352898716,
"formula_full": "Ge4 Pb10 S2 O24",
"formula_reduced": "Ge2Pb5SO12",
"formula_anonymous": "AB2C5D12",
"energy": -256.42915109,
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"updated_at": "2021-11-28T01:35:01.519000Z",
"spacegroup": 6
},
{
"id": "mp-1222062",
"created_at": "2022-09-04T14:40:54.114377Z",
"structure_string": "Mn1 Cd1 Cu4 Ge2 Se8\n1.0\n0.000000 0.012698 -6.637132\n0.000000 -6.916036 0.013290\n-8.135523 0.000000 0.000000\nMn Cd Cu Ge Se\n1 1 4 2 8\ndirect\n0.303273 0.340335 0.000000 Mn\n0.804009 0.659863 0.500000 Cd\n0.303831 0.824938 0.247847 Cu\n0.303831 0.824938 0.752153 Cu\n0.800511 0.177004 0.247701 Cu\n0.800511 0.177004 0.752299 Cu\n0.307552 0.323066 0.500000 Ge\n0.807389 0.673341 0.000000 Ge\n0.435267 0.157554 0.255340 Se\n0.435267 0.157554 0.744660 Se\n0.938929 0.850510 0.234109 Se\n0.938929 0.850510 0.765891 Se\n0.941056 0.298066 0.500000 Se\n0.438063 0.683003 0.000000 Se\n0.401166 0.663475 0.500000 Se\n0.920415 0.338839 0.000000 Se\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Mn",
"Cd",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cd-Cu-Ge-Mn-Se",
"density": 5.3292124614559855,
"density_atomic": 0.042844827814816085,
"volume": 373.44064187059405,
"volume_molar": 14.055700692809168,
"formula_full": "Mn1 Cd1 Cu4 Ge2 Se8",
"formula_reduced": "MnCdCu4(GeSe4)2",
"formula_anonymous": "ABC2D4E8",
"energy": -72.43745555999999,
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"updated_at": "2021-11-28T01:34:59.880000Z",
"spacegroup": 6
},
{
"id": "mp-1226958",
"created_at": "2022-09-04T14:40:54.386993Z",
"structure_string": "Cd2 Ga1 Ag1 Se4\n1.0\n4.284455 0.000000 0.000000\n0.000000 7.054350 0.000000\n0.000000 0.045380 7.519445\nCd Ga Ag Se\n2 1 1 4\ndirect\n0.500000 0.997575 0.168176 Cd\n0.500000 0.466628 0.818260 Cd\n0.000000 0.474567 0.341220 Ga\n0.000000 0.989898 0.672321 Ag\n0.500000 0.599945 0.180643 Se\n0.500000 0.097856 0.836917 Se\n0.000000 0.130300 0.343148 Se\n0.000000 0.612031 0.639315 Se\n",
"nsites": 8,
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"elements": [
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"Ag",
"Se"
],
"chemical_system": "Ag-Cd-Ga-Se",
"density": 5.247933109862513,
"density_atomic": 0.03520072520117217,
"volume": 227.2680450269133,
"volume_molar": 17.108001967526125,
"formula_full": "Cd2 Ga1 Ag1 Se4",
"formula_reduced": "Cd2GaAgSe4",
"formula_anonymous": "ABC2D4",
"energy": -27.33741115,
"energy_per_atom": -3.41717639375,
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"total_magnetization": 1.2e-06,
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"updated_at": "2021-11-28T01:35:23.166000Z",
"spacegroup": 6
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{
"id": "mp-1176466",
"created_at": "2022-09-04T14:40:54.405454Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.947813 0.000000 0.000000\n0.000000 9.915991 0.000000\n0.000000 0.175732 14.579086\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.500000 0.784591 0.480427 Mn\n0.000000 0.717807 0.314365 Mn\n0.000000 0.713803 0.646149 Mn\n0.500000 0.283828 0.019625 Mn\n0.500000 0.775090 0.153183 Fe\n0.500000 0.778021 0.819215 Fe\n0.000000 0.725338 0.986661 Fe\n0.500000 0.275330 0.346934 Fe\n0.500000 0.275881 0.679631 Co\n0.000000 0.218391 0.847732 Co\n0.000000 0.223238 0.183002 Co\n0.000000 0.219092 0.519404 Co\n0.000000 0.902422 0.471298 P\n0.000000 0.902869 0.138665 P\n0.000000 0.901908 0.803095 P\n0.500000 0.598090 0.972528 P\n0.500000 0.599514 0.306492 P\n0.500000 0.596793 0.639736 P\n0.000000 0.401687 0.028149 P\n0.000000 0.400834 0.361963 P\n0.000000 0.399776 0.696267 P\n0.500000 0.096461 0.528117 P\n0.500000 0.099105 0.193123 P\n0.500000 0.100977 0.860448 P\n0.500000 0.945461 0.552751 O\n0.500000 0.949018 0.215602 O\n0.500000 0.950456 0.882549 O\n0.000000 0.881114 0.243418 O\n0.000000 0.879042 0.575905 O\n0.000000 0.881596 0.908068 O\n0.201968 0.829999 0.422782 O\n0.798032 0.829999 0.422782 O\n0.201691 0.828112 0.090774 O\n0.798309 0.828112 0.090774 O\n0.204905 0.828597 0.757854 O\n0.795095 0.828597 0.757854 O\n0.701879 0.672274 0.924044 O\n0.298121 0.672274 0.924044 O\n0.699388 0.673840 0.255484 O\n0.300612 0.673840 0.255484 O\n0.298210 0.666915 0.589574 O\n0.701790 0.666915 0.589574 O\n0.500000 0.617911 0.076293 O\n0.500000 0.618379 0.743020 O\n0.500000 0.621688 0.409999 O\n0.000000 0.552094 0.050975 O\n0.000000 0.552803 0.384338 O\n0.000000 0.551821 0.717989 O\n0.500000 0.446848 0.949933 O\n0.500000 0.449463 0.285451 O\n0.500000 0.442747 0.619896 O\n0.000000 0.384044 0.257222 O\n0.000000 0.381113 0.591537 O\n0.000000 0.380968 0.925027 O\n0.199913 0.327371 0.079790 O\n0.800087 0.327371 0.079790 O\n0.203262 0.327619 0.410235 O\n0.796738 0.327619 0.410235 O\n0.201952 0.328128 0.745844 O\n0.798048 0.328128 0.745844 O\n0.703861 0.170808 0.575585 O\n0.296139 0.170808 0.575585 O\n0.701820 0.174426 0.241564 O\n0.298180 0.174426 0.241564 O\n0.705272 0.173656 0.906460 O\n0.294728 0.173656 0.906460 O\n0.500000 0.123598 0.755086 O\n0.500000 0.116572 0.424103 O\n0.500000 0.119418 0.088588 O\n0.000000 0.054086 0.449421 O\n0.000000 0.053832 0.116539 O\n0.000000 0.053490 0.778456 O\n",
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"elements": [
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],
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"density": 3.5119131169667868,
"density_atomic": 0.08373533630537332,
"volume": 859.8520430780158,
"volume_molar": 7.191875050263048,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.24022957,
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"spacegroup": 6
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{
"id": "mp-1224709",
"created_at": "2022-09-04T14:40:54.699578Z",
"structure_string": "K3 Nb24 Cl60\n1.0\n18.142941 0.000000 0.000000\n0.000000 9.440189 0.000000\n0.000000 0.015808 13.658129\nK Nb Cl\n3 24 60\ndirect\n0.500000 0.321071 0.255121 K\n0.500000 0.321091 0.744989 K\n0.000000 0.679195 0.744518 K\n0.220470 0.352827 0.391357 Nb\n0.278056 0.648245 0.391204 Nb\n0.779530 0.352827 0.391357 Nb\n0.721944 0.648245 0.391204 Nb\n0.278334 0.647420 0.608235 Nb\n0.220964 0.352790 0.608321 Nb\n0.721666 0.647420 0.608235 Nb\n0.779036 0.352790 0.608321 Nb\n0.000000 0.943169 0.001483 Nb\n0.500000 0.053683 0.999968 Nb\n0.082574 0.162613 0.110021 Nb\n0.417995 0.836835 0.108935 Nb\n0.917426 0.162613 0.110021 Nb\n0.582005 0.836835 0.108935 Nb\n0.417995 0.836944 0.891101 Nb\n0.082171 0.163153 0.890915 Nb\n0.582005 0.836944 0.891101 Nb\n0.917829 0.163153 0.890915 Nb\n0.355655 0.420668 0.499781 Nb\n0.142681 0.580162 0.498890 Nb\n0.644345 0.420668 0.499781 Nb\n0.857319 0.580162 0.498890 Nb\n0.000000 0.380884 0.001283 Nb\n0.500000 0.621798 0.000098 Nb\n0.000000 0.153001 0.252365 Cl\n0.500000 0.848511 0.253206 Cl\n0.500000 0.848647 0.746806 Cl\n0.000000 0.151738 0.747294 Cl\n0.249997 0.500058 0.248150 Cl\n0.750003 0.500058 0.248150 Cl\n0.250001 0.499752 0.751993 Cl\n0.749999 0.499752 0.751993 Cl\n0.342681 0.233061 0.373936 Cl\n0.157276 0.765460 0.373348 Cl\n0.657319 0.233061 0.373936 Cl\n0.842724 0.765460 0.373348 Cl\n0.157001 0.767004 0.625977 Cl\n0.342847 0.233032 0.626236 Cl\n0.842999 0.767004 0.625977 Cl\n0.657153 0.233032 0.626236 Cl\n0.000000 0.663110 0.996030 Cl\n0.500000 0.336241 0.999980 Cl\n0.091179 0.421763 0.375168 Cl\n0.408879 0.580089 0.376252 Cl\n0.908821 0.421763 0.375168 Cl\n0.591121 0.580089 0.376252 Cl\n0.408920 0.579553 0.623541 Cl\n0.090715 0.420015 0.623672 Cl\n0.591080 0.579553 0.623541 Cl\n0.909285 0.420015 0.623672 Cl\n0.181280 0.157915 0.500293 Cl\n0.318816 0.841934 0.500041 Cl\n0.818720 0.157915 0.500293 Cl\n0.681184 0.841934 0.500041 Cl\n0.190417 0.166171 0.999662 Cl\n0.309315 0.833480 0.999997 Cl\n0.809583 0.166171 0.999662 Cl\n0.690685 0.833480 0.999997 Cl\n0.095213 0.420924 0.124670 Cl\n0.404018 0.577013 0.123982 Cl\n0.904787 0.420924 0.124670 Cl\n0.595982 0.577013 0.123982 Cl\n0.404069 0.577215 0.876159 Cl\n0.095596 0.422189 0.876091 Cl\n0.595931 0.577215 0.876159 Cl\n0.904404 0.422189 0.876091 Cl\n0.000000 0.686631 0.503647 Cl\n0.500000 0.311714 0.500028 Cl\n0.096402 0.904224 0.125553 Cl\n0.402183 0.097027 0.124700 Cl\n0.903598 0.904224 0.125553 Cl\n0.597817 0.097027 0.124700 Cl\n0.402146 0.097172 0.875165 Cl\n0.097635 0.903519 0.875691 Cl\n0.597854 0.097172 0.875165 Cl\n0.902365 0.903519 0.875691 Cl\n0.186134 0.163343 0.250743 Cl\n0.314196 0.836919 0.250096 Cl\n0.813866 0.163343 0.250743 Cl\n0.685804 0.836919 0.250096 Cl\n0.314183 0.836348 0.749579 Cl\n0.185818 0.163569 0.749626 Cl\n0.685817 0.836348 0.749579 Cl\n0.814182 0.163569 0.749626 Cl\n",
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],
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"volume": 2339.265888088961,
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"formula_full": "K3 Nb24 Cl60",
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{
"id": "mp-1226071",
"created_at": "2022-09-04T14:40:54.982261Z",
"structure_string": "Cr7 Cd3 In2 S16\n1.0\n7.326687 0.000000 0.000000\n0.000000 7.429642 0.000000\n0.000000 0.216853 10.438240\nCr Cd In S\n7 3 2 16\ndirect\n0.500000 0.248104 0.874563 Cr\n0.746969 0.749328 0.752214 Cr\n0.251957 0.250671 0.247147 Cr\n0.253031 0.749328 0.752214 Cr\n0.748043 0.250671 0.247147 Cr\n0.000000 0.498600 0.998408 Cr\n0.500000 0.001170 0.502010 Cr\n0.000000 0.253110 0.627352 Cd\n0.500000 0.753495 0.126038 Cd\n0.000000 0.746898 0.373739 Cd\n0.000000 0.002197 0.998811 In\n0.500000 0.498422 0.501871 In\n0.728525 0.232968 0.479721 S\n0.227213 0.733321 0.981124 S\n0.271475 0.232968 0.479721 S\n0.772787 0.733321 0.981124 S\n0.000000 0.960075 0.752262 S\n0.500000 0.461499 0.252818 S\n0.000000 0.532296 0.765865 S\n0.500000 0.031358 0.266035 S\n0.273633 0.766327 0.521351 S\n0.759006 0.267265 0.011838 S\n0.726367 0.766327 0.521351 S\n0.240994 0.267265 0.011838 S\n0.000000 0.040112 0.245308 S\n0.500000 0.525094 0.755311 S\n0.000000 0.467319 0.232094 S\n0.500000 0.980488 0.740723 S\n",
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"formula_full": "Cr7 Cd3 In2 S16",
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