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{
"id": "mp-1214096",
"created_at": "2022-09-04T14:42:27.368301Z",
"structure_string": "Ca2 Er4 S8\n1.0\n1.935504 -6.404002 0.000000\n1.935504 6.404002 0.000000\n0.000000 0.000000 13.238200\nCa Er S\n2 4 8\ndirect\n0.886317 0.113683 0.015350 Ca\n0.113683 0.886317 0.515350 Ca\n0.357876 0.642124 0.324625 Er\n0.642124 0.357876 0.824625 Er\n0.625827 0.374173 0.181066 Er\n0.374173 0.625827 0.681066 Er\n0.540257 0.459743 0.998594 S\n0.459743 0.540257 0.498594 S\n0.736380 0.263620 0.637174 S\n0.263620 0.736380 0.137174 S\n0.720048 0.279952 0.370450 S\n0.279952 0.720048 0.870450 S\n0.986027 0.013973 0.240041 S\n0.013973 0.986027 0.740041 S\n",
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],
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"volume": 328.17422307861864,
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"formula_full": "Ca2 Er4 S8",
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"updated_at": "2021-11-28T01:35:48.432000Z",
"spacegroup": 36
},
{
"id": "mp-1003767",
"created_at": "2022-09-04T14:42:27.375649Z",
"structure_string": "Na6 Mn12 O24\n1.0\n2.919590 6.005334 0.000000\n-2.919590 6.005334 0.000000\n0.000000 5.221713 15.065914\nNa Mn O\n6 12 24\ndirect\n0.750960 0.497843 0.841958 Na\n0.244117 0.004792 0.836613 Na\n0.497843 0.750960 0.341958 Na\n0.004792 0.244117 0.336613 Na\n0.509517 0.754658 0.642101 Na\n0.754658 0.509517 0.142101 Na\n0.251450 0.502720 0.497758 Mn\n0.761359 0.007928 0.496691 Mn\n0.242797 0.493894 0.831175 Mn\n0.745620 0.996719 0.830782 Mn\n0.755007 0.000247 0.166024 Mn\n0.250764 0.504745 0.165797 Mn\n0.502720 0.251450 0.997758 Mn\n0.007928 0.761359 0.996691 Mn\n0.996719 0.745620 0.330782 Mn\n0.493894 0.242797 0.331175 Mn\n0.504745 0.250764 0.665797 Mn\n0.000247 0.755007 0.666024 Mn\n0.675066 0.920514 0.077997 O\n0.171171 0.428528 0.075030 O\n0.338461 0.587175 0.911753 O\n0.842475 0.097935 0.923937 O\n0.920514 0.675066 0.577997 O\n0.428528 0.171171 0.575030 O\n0.097935 0.842475 0.423937 O\n0.587175 0.338461 0.411753 O\n0.592797 0.343545 0.101238 O\n0.094962 0.844551 0.102243 O\n0.907792 0.652564 0.899988 O\n0.400569 0.158011 0.899175 O\n0.343545 0.592797 0.601238 O\n0.844551 0.094962 0.602243 O\n0.652564 0.907792 0.399988 O\n0.158011 0.400569 0.399175 O\n0.409188 0.157302 0.243487 O\n0.900416 0.649578 0.231770 O\n0.089276 0.831814 0.755181 O\n0.580502 0.339888 0.755011 O\n0.157302 0.409188 0.743487 O\n0.649578 0.900416 0.731770 O\n0.831814 0.089276 0.255181 O\n0.339888 0.580502 0.255011 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.712623815811893,
"density_atomic": 0.07949956943798236,
"volume": 528.3047480246319,
"volume_molar": 7.575060849477774,
"formula_full": "Na6 Mn12 O24",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -318.92108558,
"energy_per_atom": -7.593359180476191,
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"energy_uncorrected": -282.41708558,
"band_gap": 0.2535000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9988301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.166000Z",
"spacegroup": 9
},
{
"id": "mp-1189958",
"created_at": "2022-09-04T14:42:27.380525Z",
"structure_string": "Tb5 Al15\n1.0\n12.131390 -3.071778 0.000000\n12.131390 3.071778 0.000000\n11.353588 0.000000 5.263314\nTb Al\n5 15\ndirect\n0.000000 0.000000 0.000000 Tb\n0.869241 0.869241 0.869241 Tb\n0.130759 0.130759 0.130759 Tb\n0.599835 0.599835 0.599835 Tb\n0.400165 0.400165 0.400165 Tb\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.363541 0.871848 0.363541 Al\n0.363541 0.363541 0.871848 Al\n0.871848 0.363541 0.363541 Al\n0.636459 0.128152 0.636459 Al\n0.636459 0.636459 0.128152 Al\n0.128152 0.636459 0.636459 Al\n0.118961 0.562816 0.118961 Al\n0.118961 0.118961 0.562816 Al\n0.562816 0.118961 0.118961 Al\n0.881039 0.437184 0.881039 Al\n0.881039 0.881039 0.437184 Al\n0.437184 0.881039 0.881039 Al\n",
"nsites": 20,
"nelements": 2,
"elements": [
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],
"chemical_system": "Al-Tb",
"density": 5.0769783216514615,
"density_atomic": 0.0509847541722032,
"volume": 392.2741283099873,
"volume_molar": 11.811650085945221,
"formula_full": "Tb5 Al15",
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"formula_anonymous": "AB3",
"energy": -87.9855006,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:47.850000Z",
"spacegroup": 166
},
{
"id": "mp-1522804",
"created_at": "2022-09-04T14:42:27.395422Z",
"structure_string": "Ba2 Sr2 Sm2 Sb2 O12\n1.0\n6.028732 0.006091 0.013349\n0.009331 6.033923 -0.015282\n0.022770 -0.017978 8.519310\nBa Sr Sm Sb O\n2 2 2 2 12\ndirect\n0.996176 0.017125 0.249926 Ba\n0.003824 0.982875 0.750074 Ba\n0.504514 0.528308 0.252034 Sr\n0.495486 0.471692 0.747966 Sr\n0.500000 -0.000000 -0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.500000 -0.000000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.207980 0.241200 0.968878 O\n0.300678 0.733729 0.536784 O\n0.792020 0.758800 0.031122 O\n0.699322 0.266271 0.463216 O\n0.261483 0.703760 0.960743 O\n0.240331 0.207865 0.524238 O\n0.738517 0.296240 0.039257 O\n0.759669 0.792135 0.475762 O\n0.447890 0.969523 0.267030 O\n0.072738 0.499847 0.232411 O\n0.552110 0.030477 0.732970 O\n0.927262 0.500153 0.767589 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
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"O"
],
"chemical_system": "Ba-O-Sb-Sm-Sr",
"density": 6.355586422219469,
"density_atomic": 0.06453649990907749,
"volume": 309.90214883325064,
"volume_molar": 9.331371810501524,
"formula_full": "Ba2 Sr2 Sm2 Sb2 O12",
"formula_reduced": "BaSrSmSbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.02234596,
"energy_per_atom": -7.251117298,
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"updated_at": "2021-11-28T01:35:50.286000Z",
"spacegroup": 2
},
{
"id": "mp-778215",
"created_at": "2022-09-04T14:42:27.396117Z",
"structure_string": "Li6 Mn1 V3 P6 O24\n1.0\n7.989043 -4.241435 0.000000\n7.989043 4.241435 0.000000\n5.737238 0.000000 6.992760\nLi Mn V P O\n6 1 3 6 24\ndirect\n0.267060 0.922086 0.661538 Li\n0.922086 0.661538 0.267060 Li\n0.661538 0.267060 0.922086 Li\n0.331169 0.741137 0.075780 Li\n0.075780 0.331169 0.741137 Li\n0.741137 0.075780 0.331169 Li\n0.145884 0.145884 0.145884 Mn\n0.651388 0.651388 0.651388 V\n0.853868 0.853868 0.853868 V\n0.348997 0.348997 0.348997 V\n0.957853 0.249159 0.542456 P\n0.542456 0.957853 0.249159 P\n0.249159 0.542456 0.957853 P\n0.745672 0.462237 0.041268 P\n0.462237 0.041268 0.745672 P\n0.041268 0.745672 0.462237 P\n0.154976 0.208507 0.539035 O\n0.831860 0.463987 0.514555 O\n0.514555 0.831860 0.463987 O\n0.539035 0.154976 0.208507 O\n0.208507 0.539035 0.154976 O\n0.985882 0.201380 0.393087 O\n0.749673 0.864240 0.120896 O\n0.393087 0.985882 0.201380 O\n0.463987 0.514555 0.831860 O\n0.120896 0.749673 0.864240 O\n0.201380 0.393087 0.985882 O\n0.864240 0.120896 0.749673 O\n0.133841 0.868079 0.259545 O\n0.800548 0.617263 0.002937 O\n0.868079 0.259545 0.133841 O\n0.529984 0.499104 0.165286 O\n0.617263 0.002937 0.800548 O\n0.259545 0.133841 0.868079 O\n0.002937 0.800548 0.617263 O\n0.786153 0.467359 0.844260 O\n0.467359 0.844260 0.786153 O\n0.499104 0.165286 0.529984 O\n0.165286 0.529984 0.499104 O\n0.844260 0.786153 0.467359 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
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"density": 2.8705975695343375,
"density_atomic": 0.08440609301950383,
"volume": 473.89943745834967,
"volume_molar": 7.134722796147496,
"formula_full": "Li6 Mn1 V3 P6 O24",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -306.16547652,
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"updated_at": "2021-11-28T01:35:50.659000Z",
"spacegroup": 146
},
{
"id": "mp-1355192",
"created_at": "2022-09-04T14:42:27.415650Z",
"structure_string": "Fe12 O24\n1.0\n3.020446 5.041606 0.000000\n-3.020446 5.041606 0.000000\n0.000000 0.421144 14.304417\nFe O\n12 24\ndirect\n0.166502 0.662936 0.170325 Fe\n0.003122 0.003122 0.377430 Fe\n0.998500 0.998500 0.005406 Fe\n0.662936 0.166502 0.170325 Fe\n0.500472 0.997927 0.499103 Fe\n0.328279 0.328279 0.705301 Fe\n0.997927 0.500472 0.499103 Fe\n0.828181 0.337316 0.828303 Fe\n0.670865 0.670865 0.288497 Fe\n0.337316 0.828181 0.828303 Fe\n0.997066 0.997066 0.623561 Fe\n0.340611 0.340611 0.960979 Fe\n0.276372 0.841403 0.085133 O\n0.988456 0.988456 0.248880 O\n0.841403 0.276372 0.085133 O\n0.848886 0.848886 0.088054 O\n0.678656 0.146027 0.421557 O\n0.501054 0.501054 0.236477 O\n0.322811 0.322811 0.575691 O\n0.517247 0.002102 0.242828 O\n0.146027 0.678656 0.421557 O\n0.346670 0.346670 0.092411 O\n0.175109 0.175109 0.423171 O\n0.002102 0.517247 0.242828 O\n0.014752 0.477548 0.757794 O\n0.823881 0.823881 0.576808 O\n0.855795 0.322064 0.578094 O\n0.477548 0.014752 0.757794 O\n0.658975 0.658975 0.887739 O\n0.679250 0.679250 0.421125 O\n0.495195 0.495195 0.758284 O\n0.322064 0.855795 0.578094 O\n0.155321 0.155321 0.920559 O\n0.173458 0.697707 0.922162 O\n0.014663 0.014663 0.758174 O\n0.697707 0.173458 0.922162 O\n",
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"density": 4.0179203370724395,
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"volume": 435.6524253983998,
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"formula_full": "Fe12 O24",
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"spacegroup": 8
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{
"id": "mp-1204973",
"created_at": "2022-09-04T14:42:27.420154Z",
"structure_string": "Cd6 H12 C4 I12 N4 O4\n1.0\n14.197990 0.000000 0.000000\n0.000000 16.600599 0.000000\n0.000000 0.000000 4.313454\nCd H C I N O\n6 12 4 12 4 4\ndirect\n0.737149 0.111523 0.102426 Cd\n0.262851 0.888477 0.102426 Cd\n0.237149 0.388477 0.602426 Cd\n0.762851 0.611523 0.602426 Cd\n0.500000 0.000000 0.625116 Cd\n0.000000 0.500000 0.125116 Cd\n0.077812 0.054320 0.047821 H\n0.922188 0.945680 0.047821 H\n0.577812 0.445680 0.547821 H\n0.422188 0.554320 0.547821 H\n0.106642 0.157308 0.025009 H\n0.893358 0.842692 0.025009 H\n0.606642 0.342692 0.525009 H\n0.393358 0.657308 0.525009 H\n0.948483 0.195152 0.983930 H\n0.051517 0.804848 0.983930 H\n0.448483 0.304848 0.483930 H\n0.551517 0.695152 0.483930 H\n0.965622 0.130694 0.015157 C\n0.034378 0.869306 0.015157 C\n0.465622 0.369306 0.515157 C\n0.534378 0.630694 0.515157 C\n0.522857 0.125732 0.124868 I\n0.477143 0.874268 0.124868 I\n0.022857 0.374268 0.624868 I\n0.977143 0.625732 0.624868 I\n0.761021 0.231829 0.587889 I\n0.238979 0.768171 0.587889 I\n0.261021 0.268171 0.087889 I\n0.738979 0.731829 0.087889 I\n0.712766 0.981954 0.615094 I\n0.287234 0.018046 0.615094 I\n0.212766 0.518046 0.115094 I\n0.787234 0.481954 0.115094 I\n0.056665 0.113081 0.028333 N\n0.943335 0.886919 0.028333 N\n0.556665 0.386919 0.528333 N\n0.443335 0.613081 0.528333 N\n0.901501 0.078359 0.033314 O\n0.098499 0.921641 0.033314 O\n0.401501 0.421641 0.533314 O\n0.598499 0.578359 0.533314 O\n",
"nsites": 42,
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"elements": [
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"C",
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"chemical_system": "C-Cd-H-I-N-O",
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"volume_molar": 14.577310614928624,
"formula_full": "Cd6 H12 C4 I12 N4 O4",
"formula_reduced": "Cd3H6C2I6(NO)2",
"formula_anonymous": "A2B2C2D3E6F6",
"energy": -186.78435068,
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{
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{
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"structure_string": "Cr4 Fe1 Cu1 Se4 S4\n1.0\n0.000000 5.110415 5.110415\n5.110415 0.000000 5.110415\n5.110415 5.110415 0.000000\nCr Fe Cu Se S\n4 1 1 4 4\ndirect\n0.649094 0.116969 0.116969 Cr\n0.116969 0.649094 0.116969 Cr\n0.116969 0.116969 0.649094 Cr\n0.116969 0.116969 0.116969 Cr\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Cu\n0.899232 0.366923 0.366923 Se\n0.366923 0.899232 0.366923 Se\n0.366923 0.366923 0.899232 Se\n0.366923 0.366923 0.366923 Se\n0.349636 0.883455 0.883455 S\n0.883455 0.349636 0.883455 S\n0.883455 0.883455 0.349636 S\n0.883455 0.883455 0.883455 S\n",
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}