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{
"id": "mp-1183832",
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"structure_string": "Ce2 As2 Rh2\n1.0\n2.154999 -3.732568 0.000000\n2.154999 3.732568 0.000000\n0.000000 0.000000 7.593922\nCe As Rh\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.250000 As\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n",
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"density": 8.643259822197944,
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{
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"created_at": "2022-09-04T14:40:54.524649Z",
"structure_string": "Na1 Be1 H3\n1.0\n3.342892 0.000000 0.000000\n0.000000 3.342892 0.000000\n0.000000 0.000000 3.342892\nNa Be H\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
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"updated_at": "2021-11-28T01:34:57.830000Z",
"spacegroup": 221
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{
"id": "mp-1198179",
"created_at": "2022-09-04T14:40:56.442796Z",
"structure_string": "Dy8 Fe24 Co32 B4\n1.0\n8.680362 0.000000 0.000000\n0.000000 8.680362 0.000000\n0.000000 0.000000 11.643872\nDy Fe Co B\n8 24 32 4\ndirect\n0.230160 0.769840 0.500000 Dy\n0.769840 0.230160 0.500000 Dy\n0.269840 0.269840 0.000000 Dy\n0.730160 0.730160 0.000000 Dy\n0.644706 0.644706 0.500000 Dy\n0.355294 0.355294 0.500000 Dy\n0.855294 0.144706 0.000000 Dy\n0.144706 0.855294 0.000000 Dy\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.115867 Fe\n0.000000 0.000000 0.615867 Fe\n0.500000 0.500000 0.884133 Fe\n0.000000 0.000000 0.384133 Fe\n0.932980 0.723217 0.371575 Fe\n0.067020 0.276783 0.371575 Fe\n0.567020 0.223217 0.871575 Fe\n0.432980 0.776783 0.871575 Fe\n0.067020 0.276783 0.628425 Fe\n0.932980 0.723217 0.628425 Fe\n0.432980 0.776783 0.128425 Fe\n0.567020 0.223217 0.128425 Fe\n0.723217 0.932980 0.371575 Fe\n0.276783 0.067020 0.371575 Fe\n0.223217 0.567020 0.871575 Fe\n0.776783 0.432980 0.871575 Fe\n0.276783 0.067020 0.628425 Fe\n0.723217 0.932980 0.628425 Fe\n0.776783 0.432980 0.128425 Fe\n0.223217 0.567020 0.128425 Fe\n0.182494 0.817506 0.252551 Co\n0.817506 0.182494 0.252551 Co\n0.317506 0.317506 0.752551 Co\n0.682494 0.682494 0.752551 Co\n0.817506 0.182494 0.747449 Co\n0.182494 0.817506 0.747449 Co\n0.682494 0.682494 0.247449 Co\n0.317506 0.317506 0.247449 Co\n0.401661 0.598339 0.297146 Co\n0.598339 0.401661 0.297146 Co\n0.098339 0.098339 0.797145 Co\n0.901661 0.901661 0.797145 Co\n0.598339 0.401661 0.702855 Co\n0.401661 0.598339 0.702855 Co\n0.901661 0.901661 0.202854 Co\n0.098339 0.098339 0.202854 Co\n0.142193 0.536955 0.323274 Co\n0.857807 0.463045 0.323274 Co\n0.357807 0.036955 0.823274 Co\n0.642193 0.963045 0.823274 Co\n0.857807 0.463045 0.676726 Co\n0.142193 0.536955 0.676726 Co\n0.642193 0.963045 0.176726 Co\n0.357807 0.036955 0.176726 Co\n0.536955 0.142193 0.323274 Co\n0.463045 0.857807 0.323274 Co\n0.036955 0.357807 0.823274 Co\n0.963045 0.642193 0.823274 Co\n0.463045 0.857807 0.676726 Co\n0.536955 0.142193 0.676726 Co\n0.963045 0.642193 0.176726 Co\n0.036955 0.357807 0.176726 Co\n0.873872 0.873872 0.500000 B\n0.126128 0.126128 0.500000 B\n0.626128 0.373872 0.000000 B\n0.373872 0.626128 0.000000 B\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Dy",
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"Co",
"B"
],
"chemical_system": "B-Co-Dy-Fe",
"density": 8.648362206148047,
"density_atomic": 0.07750608778802309,
"volume": 877.3504371163467,
"volume_molar": 7.769893864944366,
"formula_full": "Dy8 Fe24 Co32 B4",
"formula_reduced": "Dy2Fe6Co8B",
"formula_anonymous": "AB2C6D8",
"energy": -504.88896294,
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"energy_uncorrected": -504.88896294,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:57.823000Z",
"spacegroup": 136
},
{
"id": "mp-1093967",
"created_at": "2022-09-04T14:40:52.293637Z",
"structure_string": "Al2 Cu1 Rh1\n1.0\n-4.754985 4.762870 6.666922\n4.754985 -4.762870 6.666922\n4.754985 4.762870 -6.666922\nAl Cu Rh\n2 1 1\ndirect\n0.255083 0.000000 0.255083 Al\n0.744917 0.000000 0.744917 Al\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"Cu",
"Rh"
],
"chemical_system": "Al-Cu-Rh",
"density": 0.6060188965283264,
"density_atomic": 0.0066230303743715505,
"volume": 603.9531413714155,
"volume_molar": 90.92727074457109,
"formula_full": "Al2 Cu1 Rh1",
"formula_reduced": "Al2CuRh",
"formula_anonymous": "ABC2",
"energy": -11.74541368,
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"energy_uncorrected": -11.74541368,
"band_gap": 0.1204,
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"updated_at": "2021-11-28T01:34:57.821000Z",
"spacegroup": 71
},
{
"id": "mp-1200151",
"created_at": "2022-09-04T14:41:01.236425Z",
"structure_string": "Ga16 H4 Cl24\n1.0\n0.000000 0.000000 -8.243740\n0.000000 -9.559752 0.000000\n-14.528596 0.000000 0.000000\nGa H Cl\n16 4 24\ndirect\n0.005135 0.094838 0.227696 Ga\n0.005135 0.094838 0.772304 Ga\n0.505135 0.905162 0.272304 Ga\n0.505135 0.905162 0.727696 Ga\n0.717076 0.767121 0.000000 Ga\n0.217076 0.232879 0.500000 Ga\n0.604957 0.337899 0.782413 Ga\n0.604957 0.337899 0.217587 Ga\n0.104957 0.662101 0.717587 Ga\n0.104957 0.662101 0.282413 Ga\n0.269575 0.059308 0.000000 Ga\n0.769575 0.940692 0.500000 Ga\n0.018588 0.426733 0.000000 Ga\n0.518588 0.573267 0.500000 Ga\n0.305130 0.486834 0.000000 Ga\n0.805130 0.513166 0.500000 Ga\n0.835503 0.163831 0.220914 H\n0.835503 0.163831 0.779086 H\n0.335503 0.836169 0.279086 H\n0.335503 0.836169 0.720914 H\n0.041257 0.902162 0.139290 Cl\n0.041257 0.902162 0.860710 Cl\n0.541257 0.097838 0.360710 Cl\n0.541257 0.097838 0.639290 Cl\n0.067112 0.011517 0.369339 Cl\n0.067112 0.011517 0.630661 Cl\n0.567112 0.988483 0.130661 Cl\n0.567112 0.988483 0.869339 Cl\n0.212628 0.236303 0.192838 Cl\n0.212628 0.236303 0.807162 Cl\n0.712628 0.763697 0.307162 Cl\n0.712628 0.763697 0.692838 Cl\n0.926060 0.207326 0.000000 Cl\n0.426060 0.792674 0.500000 Cl\n0.883003 0.529411 0.878663 Cl\n0.883003 0.529411 0.121337 Cl\n0.383003 0.470589 0.621337 Cl\n0.383003 0.470589 0.378663 Cl\n0.497975 0.316378 0.000000 Cl\n0.997975 0.683622 0.500000 Cl\n0.388573 0.615337 0.122596 Cl\n0.388573 0.615337 0.877404 Cl\n0.888573 0.384663 0.377404 Cl\n0.888573 0.384663 0.622596 Cl\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"H",
"Cl"
],
"chemical_system": "Cl-Ga-H",
"density": 2.857753420143363,
"density_atomic": 0.03842891449581454,
"volume": 1144.9711910231613,
"volume_molar": 15.670858360196195,
"formula_full": "Ga16 H4 Cl24",
"formula_reduced": "Ga4HCl6",
"formula_anonymous": "AB4C6",
"energy": -157.24915751999998,
"energy_per_atom": -3.573844489090909,
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"updated_at": "2021-11-28T01:34:57.821000Z",
"spacegroup": 31
},
{
"id": "mp-1174505",
"created_at": "2022-09-04T14:40:38.405755Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.375951 4.887172 0.000000\n-4.375951 4.887172 0.000000\n0.000000 0.863000 5.011373\nLi Mn Co O\n7 2 3 12\ndirect\n0.585534 0.915731 0.741649 Li\n0.244400 0.244400 0.740484 Li\n0.915731 0.585534 0.741649 Li\n0.084269 0.414466 0.258351 Li\n0.755600 0.755600 0.259516 Li\n0.414466 0.084269 0.258351 Li\n0.000000 0.000000 0.500000 Li\n0.836864 0.163136 0.000000 Mn\n0.163136 0.836864 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.326683 0.673317 0.500000 Co\n0.673317 0.326683 0.500000 Co\n0.940064 0.285693 0.646116 O\n0.613027 0.613027 0.626112 O\n0.285693 0.940064 0.646116 O\n0.439656 0.786518 0.121282 O\n0.112739 0.112739 0.105500 O\n0.786518 0.439656 0.121282 O\n0.213482 0.560344 0.878718 O\n0.887261 0.887261 0.894500 O\n0.560344 0.213482 0.878718 O\n0.714307 0.059936 0.353884 O\n0.386973 0.386973 0.373888 O\n0.059936 0.714307 0.353884 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.084636340566516,
"density_atomic": 0.11196813463440732,
"volume": 214.34669853493216,
"volume_molar": 5.378441625077698,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"updated_at": "2021-11-28T01:34:57.818000Z",
"spacegroup": 12
},
{
"id": "mp-1196035",
"created_at": "2022-09-04T14:40:28.737181Z",
"structure_string": "Na24 Zn12 As16 O76\n1.0\n12.338954 0.000000 0.000000\n0.000000 12.338954 0.000000\n0.000000 0.000000 12.338954\nNa Zn As O\n24 12 16 76\ndirect\n0.251729 0.923987 0.508788 Na\n0.491212 0.751729 0.576013 Na\n0.423987 0.991212 0.748271 Na\n0.751729 0.576013 0.491212 Na\n0.991212 0.748271 0.423987 Na\n0.923987 0.508788 0.251729 Na\n0.748271 0.423987 0.991212 Na\n0.508788 0.251729 0.923987 Na\n0.576013 0.491212 0.751729 Na\n0.248271 0.076013 0.008788 Na\n0.008788 0.248271 0.076013 Na\n0.076013 0.008788 0.248271 Na\n0.246534 0.675156 0.993043 Na\n0.006957 0.746534 0.824844 Na\n0.175156 0.506957 0.753466 Na\n0.746534 0.824844 0.006957 Na\n0.506957 0.753466 0.175156 Na\n0.675156 0.993043 0.246534 Na\n0.753466 0.175156 0.506957 Na\n0.993043 0.246534 0.675156 Na\n0.824844 0.006957 0.746534 Na\n0.253466 0.324844 0.493043 Na\n0.493043 0.253466 0.324844 Na\n0.324844 0.493043 0.253466 Na\n0.237630 0.626192 0.494801 Zn\n0.505199 0.737630 0.873808 Zn\n0.126192 0.005199 0.762370 Zn\n0.737630 0.873808 0.505199 Zn\n0.005199 0.762370 0.126192 Zn\n0.626192 0.494801 0.237630 Zn\n0.762370 0.126192 0.005199 Zn\n0.494801 0.237630 0.626192 Zn\n0.873808 0.505199 0.737630 Zn\n0.262370 0.373808 0.994801 Zn\n0.994801 0.262370 0.373808 Zn\n0.373808 0.994801 0.262370 Zn\n0.280291 0.780291 0.719709 As\n0.780291 0.719709 0.280291 As\n0.719709 0.280291 0.780291 As\n0.219709 0.219709 0.219709 As\n0.026874 0.526874 0.973126 As\n0.526874 0.973126 0.026874 As\n0.973126 0.026874 0.526874 As\n0.473126 0.473126 0.473126 As\n0.763545 0.263545 0.236455 As\n0.263545 0.236455 0.763545 As\n0.236455 0.763545 0.263545 As\n0.736455 0.736455 0.736455 As\n0.517401 0.017401 0.482599 As\n0.017401 0.482599 0.517401 As\n0.482599 0.517401 0.017401 As\n0.982599 0.982599 0.982599 As\n0.438831 0.938831 0.561169 O\n0.938831 0.561169 0.438831 O\n0.561169 0.438831 0.938831 O\n0.061169 0.061169 0.061169 O\n0.201210 0.701210 0.798790 O\n0.701210 0.798790 0.201210 O\n0.798790 0.201210 0.701210 O\n0.298790 0.298790 0.298790 O\n0.947329 0.447329 0.052671 O\n0.447329 0.052671 0.947329 O\n0.052671 0.947329 0.447329 O\n0.552671 0.552671 0.552671 O\n0.684340 0.184340 0.315660 O\n0.184340 0.315660 0.684340 O\n0.315660 0.684340 0.184340 O\n0.815660 0.815660 0.815660 O\n0.413915 0.794922 0.760390 O\n0.239610 0.913915 0.705078 O\n0.294922 0.739610 0.586085 O\n0.913915 0.705078 0.239610 O\n0.739610 0.586085 0.294922 O\n0.794922 0.760390 0.413915 O\n0.586085 0.294922 0.739610 O\n0.760390 0.413915 0.794922 O\n0.705078 0.239610 0.913915 O\n0.086085 0.205078 0.260390 O\n0.260390 0.086085 0.205078 O\n0.205078 0.260390 0.086085 O\n0.972482 0.560655 0.848061 O\n0.151939 0.472482 0.939345 O\n0.060655 0.651939 0.027518 O\n0.472482 0.939345 0.151939 O\n0.651939 0.027518 0.060655 O\n0.560655 0.848061 0.972482 O\n0.027518 0.060655 0.651939 O\n0.848061 0.972482 0.560655 O\n0.939345 0.151939 0.472482 O\n0.527518 0.439345 0.348061 O\n0.348061 0.527518 0.439345 O\n0.439345 0.348061 0.527518 O\n0.863545 0.331817 0.309240 O\n0.690760 0.363545 0.168183 O\n0.831817 0.190760 0.136455 O\n0.363545 0.168183 0.690760 O\n0.190760 0.136455 0.831817 O\n0.331817 0.309240 0.863545 O\n0.136455 0.831817 0.190760 O\n0.309240 0.863545 0.331817 O\n0.168183 0.690760 0.363545 O\n0.636455 0.668183 0.809240 O\n0.809240 0.636455 0.668183 O\n0.668183 0.809240 0.636455 O\n0.445243 0.078630 0.378280 O\n0.621720 0.945243 0.421370 O\n0.578630 0.121720 0.554757 O\n0.945243 0.421370 0.621720 O\n0.121720 0.554757 0.578630 O\n0.078630 0.378280 0.445243 O\n0.554757 0.578630 0.121720 O\n0.378280 0.445243 0.078630 O\n0.421370 0.621720 0.945243 O\n0.054757 0.921370 0.878280 O\n0.878280 0.054757 0.921370 O\n0.921370 0.878280 0.054757 O\n0.265213 0.123573 0.502466 O\n0.497534 0.765213 0.376427 O\n0.623573 0.997534 0.734787 O\n0.765213 0.376427 0.497534 O\n0.997534 0.734787 0.623573 O\n0.123573 0.502466 0.265213 O\n0.734787 0.623573 0.997534 O\n0.502466 0.265213 0.123573 O\n0.376427 0.497534 0.765213 O\n0.234787 0.876427 0.002466 O\n0.002466 0.234787 0.876427 O\n0.876427 0.002466 0.234787 O\n",
"nsites": 128,
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"elements": [
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"As",
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],
"chemical_system": "As-Na-O-Zn",
"density": 3.3159127173553498,
"density_atomic": 0.06813573327432826,
"volume": 1878.6031036702298,
"volume_molar": 8.838447126933591,
"formula_full": "Na24 Zn12 As16 O76",
"formula_reduced": "Na6Zn3As4O19",
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"energy": -698.98614887,
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"spacegroup": 198
},
{
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