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{
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{
"id": "mp-1185370",
"created_at": "2022-09-04T14:42:42.907506Z",
"structure_string": "Li2 Mg2\n1.0\n3.340249 0.000000 0.000000\n0.000000 4.912625 0.000000\n0.000000 0.000000 4.933959\nLi Mg\n2 2\ndirect\n0.000000 0.750000 0.742883 Li\n0.000000 0.250000 0.257117 Li\n0.500000 0.250000 0.756127 Mg\n0.500000 0.750000 0.243873 Mg\n",
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{
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"structure_string": "B2 H12 N2\n1.0\n4.941028 0.000000 0.000000\n0.000000 5.023023 0.000000\n0.000000 0.000000 5.416483\nB H N\n2 12 2\ndirect\n0.178869 0.992292 0.000000 B\n0.821131 0.492292 0.500000 B\n0.719858 0.396995 0.314170 H\n0.847610 0.896505 0.346666 H\n0.719858 0.396995 0.685830 H\n0.280142 0.896995 0.814170 H\n0.280142 0.896995 0.185830 H\n0.067038 0.456125 0.500000 H\n0.932962 0.956125 0.000000 H\n0.152390 0.396505 0.153334 H\n0.437066 0.348353 0.000000 H\n0.562934 0.848353 0.500000 H\n0.847610 0.896505 0.653334 H\n0.152390 0.396505 0.846666 H\n0.765893 0.805229 0.500000 N\n0.234107 0.305229 0.000000 N\n",
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"formula_full": "B2 H12 N2",
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},
{
"id": "mp-1298536",
"created_at": "2022-09-04T14:42:42.918545Z",
"structure_string": "Li2 Fe4 O6\n1.0\n1.523919 2.639687 0.000186\n-4.584216 2.646967 0.070793\n-0.086451 0.050711 7.409014\nLi Fe O\n2 4 6\ndirect\n0.499827 0.488538 0.496072 Li\n0.999948 0.012207 0.504421 Li\n0.000189 0.663575 0.182334 Fe\n0.499786 0.836429 0.817381 Fe\n0.500452 0.169578 0.180910 Fe\n0.000065 0.330181 0.819484 Fe\n0.500188 0.516805 0.008668 O\n0.000091 0.983539 0.991183 O\n0.499609 0.147599 0.673263 O\n0.999672 0.671056 0.686324 O\n0.500056 0.828413 0.313678 O\n0.000099 0.352100 0.326283 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.630080918116578,
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"volume": 119.52028533827797,
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"formula_full": "Li2 Fe4 O6",
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"spacegroup": 11
},
{
"id": "mp-1184766",
"created_at": "2022-09-04T14:42:42.918303Z",
"structure_string": "Hg20\n1.0\n8.609921 0.000000 0.000000\n0.000000 8.609921 0.000000\n0.000000 0.000000 8.609921\nHg\n20\ndirect\n0.375000 0.204859 0.545141 Hg\n0.560878 0.560878 0.560878 Hg\n0.704859 0.954859 0.625000 Hg\n0.310878 0.810878 0.689122 Hg\n0.954859 0.625000 0.704859 Hg\n0.045141 0.125000 0.795141 Hg\n0.689122 0.310878 0.810878 Hg\n0.295141 0.454859 0.875000 Hg\n0.439122 0.060878 0.939122 Hg\n0.625000 0.704859 0.954859 Hg\n0.125000 0.795141 0.045141 Hg\n0.939122 0.439122 0.060878 Hg\n0.795141 0.045141 0.125000 Hg\n0.189122 0.189122 0.189122 Hg\n0.545141 0.375000 0.204859 Hg\n0.454859 0.875000 0.295141 Hg\n0.810878 0.689122 0.310878 Hg\n0.204859 0.545141 0.375000 Hg\n0.060878 0.939122 0.439122 Hg\n0.875000 0.295141 0.454859 Hg\n",
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"updated_at": "2021-11-28T01:35:55.851000Z",
"spacegroup": 213
},
{
"id": "mp-1245683",
"created_at": "2022-09-04T14:42:42.929045Z",
"structure_string": "Zn20 Si8 N24\n1.0\n11.262633 0.000000 0.000000\n0.000000 11.262633 0.000000\n0.000000 0.000000 5.658459\nZn Si N\n20 8 24\ndirect\n0.229404 0.097763 0.915186 Zn\n0.270596 0.597763 0.915186 Zn\n0.770596 0.902237 0.915186 Zn\n0.729404 0.402237 0.915186 Zn\n0.902237 0.229404 0.084814 Zn\n0.597763 0.729404 0.084814 Zn\n0.097763 0.770596 0.084814 Zn\n0.402237 0.270596 0.084814 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.439809 0.313477 0.598389 Zn\n0.060191 0.813477 0.598389 Zn\n0.560191 0.686523 0.598389 Zn\n0.939809 0.186523 0.598389 Zn\n0.686523 0.439809 0.401611 Zn\n0.813477 0.939809 0.401611 Zn\n0.313477 0.560191 0.401611 Zn\n0.186523 0.060191 0.401611 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.619405 0.209657 0.753486 Si\n0.880595 0.709657 0.753486 Si\n0.380595 0.790343 0.753486 Si\n0.119405 0.290343 0.753486 Si\n0.790343 0.619405 0.246514 Si\n0.709657 0.119405 0.246514 Si\n0.209657 0.380595 0.246514 Si\n0.290343 0.880595 0.246514 Si\n0.474220 0.177668 0.844534 N\n0.025780 0.677668 0.844534 N\n0.525780 0.822332 0.844534 N\n0.974220 0.322332 0.844534 N\n0.822332 0.474220 0.155466 N\n0.677668 0.974220 0.155466 N\n0.177668 0.525780 0.155466 N\n0.322332 0.025780 0.155466 N\n0.621296 0.359324 0.661375 N\n0.878704 0.859324 0.661375 N\n0.378704 0.640676 0.661375 N\n0.121296 0.140676 0.661375 N\n0.640676 0.621296 0.338625 N\n0.859324 0.121296 0.338625 N\n0.359324 0.378704 0.338625 N\n0.140676 0.878704 0.338625 N\n0.212452 0.287548 0.000000 N\n0.287548 0.787548 0.000000 N\n0.787548 0.712452 0.000000 N\n0.712452 0.212452 0.000000 N\n0.621401 0.121401 0.500000 N\n0.878599 0.621401 0.500000 N\n0.378599 0.878599 0.500000 N\n0.121401 0.378599 0.500000 N\n",
"nsites": 52,
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"elements": [
"Zn",
"Si",
"N"
],
"chemical_system": "N-Si-Zn",
"density": 4.324004357269864,
"density_atomic": 0.072447817201635,
"volume": 717.7579947684948,
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"formula_full": "Zn20 Si8 N24",
"formula_reduced": "Zn5(SiN3)2",
"formula_anonymous": "A2B5C6",
"energy": -285.22436087,
"energy_per_atom": -5.485083862884616,
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"updated_at": "2021-11-28T01:35:56.518000Z",
"spacegroup": 117
},
{
"id": "mp-9157",
"created_at": "2022-09-04T14:42:42.933729Z",
"structure_string": "K6 Al2 O6\n1.0\n5.601468 3.517239 0.000000\n-5.601468 3.517239 0.000000\n0.000000 1.425500 6.404179\nK Al O\n6 2 6\ndirect\n0.371720 0.371720 0.351359 K\n0.628280 0.628280 0.648641 K\n0.198619 0.801381 0.500000 K\n0.801381 0.198620 0.500000 K\n0.264400 0.735600 0.000000 K\n0.735600 0.264400 0.000000 K\n0.838719 0.838719 0.146173 Al\n0.161281 0.161281 0.853827 Al\n0.848804 0.588200 0.262127 O\n0.411800 0.151196 0.737873 O\n0.151196 0.411800 0.737873 O\n0.588200 0.848804 0.262127 O\n0.898282 0.898282 0.857222 O\n0.101718 0.101718 0.142778 O\n",
"nsites": 14,
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-K-O",
"density": 2.5304857713967945,
"density_atomic": 0.05547928284212337,
"volume": 252.34644867057145,
"volume_molar": 10.854755958430687,
"formula_full": "K6 Al2 O6",
"formula_reduced": "K3AlO3",
"formula_anonymous": "AB3C3",
"energy": -75.56796165,
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"spacegroup": 12
},
{
"id": "mp-505222",
"created_at": "2022-09-04T14:42:42.934411Z",
"structure_string": "Cd4 In4 Br12\n1.0\n4.199104 0.000000 0.000000\n0.000000 9.600932 0.000000\n0.000000 0.000000 15.681056\nCd In Br\n4 4 12\ndirect\n0.750000 0.332924 0.056343 Cd\n0.250000 0.667076 0.943657 Cd\n0.750000 0.832924 0.443657 Cd\n0.250000 0.167076 0.556343 Cd\n0.750000 0.058478 0.822287 In\n0.250000 0.941522 0.177713 In\n0.750000 0.558478 0.677713 In\n0.250000 0.441522 0.322287 In\n0.750000 0.834090 0.005734 Br\n0.250000 0.165910 0.994266 Br\n0.750000 0.334090 0.494266 Br\n0.250000 0.665910 0.505734 Br\n0.750000 0.212075 0.213277 Br\n0.250000 0.787925 0.786723 Br\n0.750000 0.712075 0.286723 Br\n0.250000 0.287925 0.713277 Br\n0.750000 0.477540 0.896374 Br\n0.250000 0.522460 0.103626 Br\n0.750000 0.977540 0.603626 Br\n0.250000 0.022460 0.396374 Br\n",
"nsites": 20,
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"volume": 632.186664579506,
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"formula_full": "Cd4 In4 Br12",
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"spacegroup": 62
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{
"id": "mp-1195776",
"created_at": "2022-09-04T14:42:42.899391Z",
"structure_string": "Ba4 Co8 Sn32\n1.0\n5.111944 -7.608328 0.000000\n5.111944 7.608328 0.000000\n0.000000 0.000000 14.258615\nBa Co Sn\n4 8 32\ndirect\n0.793270 0.103595 0.500000 Ba\n0.206730 0.896405 0.500000 Ba\n0.896405 0.206730 0.000000 Ba\n0.103595 0.793270 0.000000 Ba\n0.278880 0.571950 0.670318 Co\n0.721120 0.428050 0.670318 Co\n0.428050 0.721120 0.829682 Co\n0.571950 0.278880 0.829682 Co\n0.721120 0.428050 0.329682 Co\n0.278880 0.571950 0.329682 Co\n0.571950 0.278880 0.170318 Co\n0.428050 0.721120 0.170318 Co\n0.395322 0.591302 0.500000 Sn\n0.604678 0.408698 0.500000 Sn\n0.408698 0.604678 0.000000 Sn\n0.591302 0.395322 0.000000 Sn\n0.000000 0.000000 0.750000 Sn\n0.000000 0.000000 0.250000 Sn\n0.205997 0.794003 0.750000 Sn\n0.794003 0.205997 0.750000 Sn\n0.794003 0.205997 0.250000 Sn\n0.205997 0.794003 0.250000 Sn\n0.000000 0.500000 0.605911 Sn\n0.500000 0.000000 0.894089 Sn\n0.000000 0.500000 0.394089 Sn\n0.500000 0.000000 0.105911 Sn\n0.536991 0.840750 0.664642 Sn\n0.463009 0.159250 0.664642 Sn\n0.159250 0.463009 0.835358 Sn\n0.840750 0.536991 0.835358 Sn\n0.463009 0.159250 0.335358 Sn\n0.536991 0.840750 0.335358 Sn\n0.840750 0.536991 0.164642 Sn\n0.159250 0.463009 0.164642 Sn\n0.194521 0.278036 0.614826 Sn\n0.805479 0.721964 0.614826 Sn\n0.721964 0.805479 0.885174 Sn\n0.278036 0.194521 0.885174 Sn\n0.805479 0.721964 0.385174 Sn\n0.194521 0.278036 0.385174 Sn\n0.278036 0.194521 0.114826 Sn\n0.721964 0.805479 0.114826 Sn\n0.500000 0.500000 0.750000 Sn\n0.500000 0.500000 0.250000 Sn\n",
"nsites": 44,
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"elements": [
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],
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"density": 7.215523554523966,
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"volume": 1109.1305124476298,
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"formula_full": "Ba4 Co8 Sn32",
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"energy": -202.94799514,
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"updated_at": "2021-11-28T01:36:01.596000Z",
"spacegroup": 66
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{
"id": "mp-570277",
"created_at": "2022-09-04T14:42:42.906816Z",
"structure_string": "Tb16 Cr2 Te26 Cl2\n1.0\n2.099051 -13.302036 0.000000\n2.099051 13.302036 0.000000\n0.000000 0.000000 23.835219\nTb Cr Te Cl\n16 2 26 2\ndirect\n0.392556 0.607444 0.615443 Tb\n0.224588 0.775412 0.594987 Tb\n0.352205 0.647795 0.282443 Tb\n0.775412 0.224588 0.094987 Tb\n0.482238 0.517762 0.777718 Tb\n0.940580 0.059420 0.102691 Tb\n0.517762 0.482238 0.277718 Tb\n0.193324 0.806676 0.268265 Tb\n0.447732 0.552268 0.443661 Tb\n0.059420 0.940580 0.602691 Tb\n0.552268 0.447732 0.943661 Tb\n0.867988 0.132012 0.935068 Tb\n0.607444 0.392556 0.115443 Tb\n0.132012 0.867988 0.435068 Tb\n0.647795 0.352205 0.782443 Tb\n0.806676 0.193324 0.768265 Tb\n0.791182 0.208818 0.441014 Cr\n0.208818 0.791182 0.941014 Cr\n0.877106 0.122894 0.380523 Te\n0.933940 0.066060 0.240043 Te\n0.050181 0.949819 0.041240 Te\n0.195705 0.804295 0.135446 Te\n0.297569 0.702431 0.997903 Te\n0.673387 0.326613 0.004536 Te\n0.369819 0.630181 0.836605 Te\n0.702431 0.297569 0.497903 Te\n0.981371 0.018629 0.878710 Te\n0.356424 0.643576 0.141816 Te\n0.804295 0.195705 0.635446 Te\n0.643576 0.356424 0.641816 Te\n0.949819 0.050181 0.541240 Te\n0.066060 0.933940 0.740043 Te\n0.256286 0.743714 0.376718 Te\n0.743714 0.256286 0.876718 Te\n0.225355 0.774645 0.734427 Te\n0.326613 0.673387 0.504536 Te\n0.438177 0.561823 0.999961 Te\n0.086211 0.913789 0.215012 Te\n0.913789 0.086211 0.715012 Te\n0.561823 0.438177 0.499961 Te\n0.122894 0.877106 0.880523 Te\n0.774645 0.225355 0.234427 Te\n0.630181 0.369819 0.336605 Te\n0.018629 0.981371 0.378710 Te\n0.499504 0.500496 0.146481 Cl\n0.500496 0.499504 0.646481 Cl\n",
"nsites": 46,
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"elements": [
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"Cl"
],
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"density": 7.5293586017109435,
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"formula_full": "Tb16 Cr2 Te26 Cl2",
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"formula_anonymous": "ABC8D13",
"energy": -249.42482034,
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{
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{
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{
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}