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{
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"results": [
{
"id": "mp-1314136",
"created_at": "2022-09-04T14:46:19.052068Z",
"structure_string": "Li2 Mn2 Co6 O16\n1.0\n2.777104 -2.892614 4.091310\n3.195818 2.853863 -4.188897\n2.701980 8.677398 4.141547\nLi Mn Co O\n2 2 6 16\ndirect\n0.752642 0.497765 0.251920 Li\n0.249402 0.502573 0.748751 Li\n0.999175 0.999970 0.000236 Mn\n0.500792 0.999705 0.499902 Mn\n0.498187 0.999127 0.999833 Co\n0.251692 0.997816 0.750851 Co\n0.247925 0.000016 0.249374 Co\n0.000728 0.001003 0.499894 Co\n0.747552 0.002181 0.248785 Co\n0.751972 0.000285 0.750774 Co\n0.094935 0.193482 0.137234 O\n0.597433 0.190745 0.639259 O\n0.904434 0.807281 0.861629 O\n0.403284 0.808441 0.361641 O\n0.103106 0.196773 0.647072 O\n0.595419 0.196089 0.145276 O\n0.900257 0.804581 0.352191 O\n0.403222 0.802227 0.854929 O\n0.842018 0.199798 0.379308 O\n0.346190 0.189028 0.885102 O\n0.357811 0.198808 0.378496 O\n0.861468 0.199971 0.878132 O\n0.643198 0.800120 0.621637 O\n0.136236 0.799708 0.122073 O\n0.159067 0.801766 0.620681 O\n0.651853 0.810743 0.115018 O\n",
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"formula_full": "Li2 Mn2 Co6 O16",
"formula_reduced": "LiMnCo3O8",
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"spacegroup": 2
},
{
"id": "mp-1046203",
"created_at": "2022-09-04T14:46:18.945875Z",
"structure_string": "Mg4 Ta4 W2 O16\n1.0\n5.271655 0.000000 0.000000\n-0.128398 6.005239 0.000000\n-0.264678 -2.784889 9.779126\nMg Ta W O\n4 4 2 16\ndirect\n0.235211 0.867779 0.442691 Mg\n0.242225 0.427554 0.547562 Mg\n0.744157 0.137160 0.537340 Mg\n0.724021 0.588973 0.446019 Mg\n0.250482 0.036722 0.758553 Ta\n0.220361 0.254391 0.248547 Ta\n0.778147 0.992471 0.235358 Ta\n0.750398 0.719483 0.763091 Ta\n0.269538 0.640681 0.002536 W\n0.758628 0.347925 0.006344 W\n0.925811 0.037406 0.858139 O\n0.579053 0.184731 0.146674 O\n0.105947 0.923982 0.134221 O\n0.425047 0.810604 0.854661 O\n0.410667 0.304040 0.879247 O\n0.111729 0.426214 0.121614 O\n0.622133 0.682275 0.114091 O\n0.909202 0.560314 0.878386 O\n0.545346 0.924863 0.635177 O\n0.934738 0.305747 0.392668 O\n0.611233 0.458803 0.620847 O\n0.867637 0.853629 0.388924 O\n0.362319 0.553829 0.392430 O\n0.115319 0.164896 0.618792 O\n0.043947 0.719945 0.639070 O\n0.432956 0.095429 0.374275 O\n",
"nsites": 26,
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"elements": [
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"W",
"O"
],
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"density": 7.748970659468732,
"density_atomic": 0.08398389826090505,
"volume": 309.5831527042028,
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"formula_full": "Mg4 Ta4 W2 O16",
"formula_reduced": "Mg2Ta2WO8",
"formula_anonymous": "AB2C2D8",
"energy": -232.5861129,
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"updated_at": "2021-11-28T01:37:24.270000Z",
"spacegroup": 1
},
{
"id": "mp-570697",
"created_at": "2022-09-04T14:46:18.947833Z",
"structure_string": "Ca4 C8\n1.0\n6.080745 0.000000 0.000000\n0.000000 6.080745 0.000000\n0.000000 0.000000 6.080745\nCa C\n4 8\ndirect\n0.750000 0.750000 0.250000 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.250000 0.750000 Ca\n0.250000 0.750000 0.750000 Ca\n0.091139 0.908861 0.091139 C\n0.591139 0.408861 0.408861 C\n0.591139 0.591139 0.591139 C\n0.908861 0.091139 0.091139 C\n0.091139 0.091139 0.908861 C\n0.408861 0.408861 0.591139 C\n0.908861 0.908861 0.908861 C\n0.408861 0.591139 0.408861 C\n",
"nsites": 12,
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"elements": [
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"C"
],
"chemical_system": "C-Ca",
"density": 1.893619333526873,
"density_atomic": 0.05337167981118577,
"volume": 224.83834202806955,
"volume_molar": 11.283401199483823,
"formula_full": "Ca4 C8",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy": -72.67924811,
"energy_per_atom": -6.056604009166667,
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"updated_at": "2021-11-28T01:37:28.533000Z",
"spacegroup": 224
},
{
"id": "mp-571445",
"created_at": "2022-09-04T14:46:18.953033Z",
"structure_string": "Hf2 Hg6 Se4 Cl12\n1.0\n7.727847 0.000000 0.000000\n0.000000 6.754917 0.000000\n0.000000 0.418111 13.472878\nHf Hg Se Cl\n2 6 4 12\ndirect\n0.000000 0.500000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.295237 0.006240 0.738462 Hg\n0.000000 0.000000 0.500000 Hg\n0.795237 0.993760 0.761538 Hg\n0.704763 0.993760 0.261538 Hg\n0.204763 0.006240 0.238462 Hg\n0.500000 0.000000 0.000000 Hg\n0.963045 0.180121 0.330942 Se\n0.036955 0.819879 0.669058 Se\n0.536955 0.180121 0.830942 Se\n0.463045 0.819879 0.169058 Se\n0.148355 0.805897 0.942242 Cl\n0.648355 0.194103 0.557758 Cl\n0.274632 0.363946 0.065256 Cl\n0.225368 0.363946 0.565256 Cl\n0.550409 0.647506 0.662253 Cl\n0.949591 0.647506 0.162253 Cl\n0.449591 0.352494 0.337747 Cl\n0.725368 0.636054 0.934744 Cl\n0.351645 0.805897 0.442242 Cl\n0.050409 0.352494 0.837747 Cl\n0.851645 0.194103 0.057758 Cl\n0.774632 0.636054 0.434744 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Hg",
"Se",
"Cl"
],
"chemical_system": "Cl-Hf-Hg-Se",
"density": 5.43471806371026,
"density_atomic": 0.034124974253379355,
"volume": 703.2972339202075,
"volume_molar": 17.647312244942235,
"formula_full": "Hf2 Hg6 Se4 Cl12",
"formula_reduced": "HfHg3(SeCl3)2",
"formula_anonymous": "AB2C3D6",
"energy": -92.24253145,
"energy_per_atom": -3.8434388104166666,
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"band_gap": 2.5501,
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"updated_at": "2021-11-28T01:37:25.597000Z",
"spacegroup": 14
},
{
"id": "mp-7788",
"created_at": "2022-09-04T14:46:18.953204Z",
"structure_string": "Er2 Co12 P7\n1.0\n4.495792 -7.786939 0.000000\n4.495792 7.786939 0.000000\n0.000000 0.000000 3.576747\nEr Co P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Er\n0.333333 0.666667 0.000000 Er\n0.119094 0.846006 0.000000 Co\n0.382689 0.435591 0.500000 Co\n0.726912 0.880906 0.000000 Co\n0.564409 0.947098 0.500000 Co\n0.234104 0.102393 0.500000 Co\n0.868289 0.765896 0.500000 Co\n0.897607 0.131711 0.500000 Co\n0.939698 0.374385 0.000000 Co\n0.625615 0.565313 0.000000 Co\n0.434687 0.060302 0.000000 Co\n0.052902 0.617311 0.500000 Co\n0.153994 0.273088 0.000000 Co\n0.000000 0.000000 0.000000 P\n0.596836 0.708821 0.500000 P\n0.706378 0.113410 0.000000 P\n0.886590 0.592968 0.000000 P\n0.407032 0.293622 0.000000 P\n0.291179 0.888015 0.500000 P\n0.111985 0.403164 0.500000 P\n",
"nsites": 21,
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"elements": [
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"Co",
"P"
],
"chemical_system": "Co-Er-P",
"density": 8.344924131788211,
"density_atomic": 0.08385483229661786,
"volume": 250.43279468638326,
"volume_molar": 7.181626383436095,
"formula_full": "Er2 Co12 P7",
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"energy": -149.33253968,
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"updated_at": "2021-11-28T01:37:26.753000Z",
"spacegroup": 174
},
{
"id": "mp-2729",
"created_at": "2022-09-04T14:46:18.955340Z",
"structure_string": "Sn14 Os6\n1.0\n-4.753512 4.753512 4.753512\n4.753512 -4.753512 4.753512\n4.753512 4.753512 -4.753512\nSn Os\n14 6\ndirect\n0.250000 0.750000 0.500000 Sn\n0.750000 0.500000 0.250000 Sn\n0.250000 0.500000 0.750000 Sn\n0.500000 0.750000 0.250000 Sn\n0.500000 0.250000 0.750000 Sn\n0.750000 0.250000 0.500000 Sn\n0.321960 0.321960 0.321960 Sn\n0.000000 0.000000 0.321960 Sn\n0.321960 0.000000 0.000000 Sn\n0.000000 0.321960 0.000000 Sn\n0.678040 0.000000 0.000000 Sn\n0.000000 0.678040 0.000000 Sn\n0.000000 0.000000 0.678040 Sn\n0.678040 0.678040 0.678040 Sn\n0.655901 0.655901 0.000000 Os\n0.344099 0.000000 0.344099 Os\n0.655901 0.000000 0.655901 Os\n0.000000 0.655901 0.655901 Os\n0.000000 0.344099 0.344099 Os\n0.344099 0.344099 0.000000 Os\n",
"nsites": 20,
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"elements": [
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],
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"density": 10.8347276190688,
"density_atomic": 0.04655070048431173,
"volume": 429.639077219478,
"volume_molar": 12.93673499506103,
"formula_full": "Sn14 Os6",
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"energy": -123.10008613,
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"updated_at": "2021-11-28T01:37:26.527000Z",
"spacegroup": 229
},
{
"id": "mp-21911",
"created_at": "2022-09-04T14:46:18.968080Z",
"structure_string": "P4 Ru8\n1.0\n3.893935 0.000000 0.000000\n0.000000 5.905941 0.000000\n0.000000 0.000000 7.015288\nP Ru\n4 8\ndirect\n0.250000 0.748727 0.610639 P\n0.750000 0.251273 0.389361 P\n0.250000 0.248727 0.889361 P\n0.750000 0.751273 0.110639 P\n0.750000 0.015335 0.652296 Ru\n0.250000 0.984665 0.347704 Ru\n0.750000 0.515335 0.847704 Ru\n0.250000 0.484665 0.152296 Ru\n0.250000 0.360549 0.577840 Ru\n0.750000 0.639451 0.422160 Ru\n0.250000 0.860549 0.922160 Ru\n0.750000 0.139451 0.077840 Ru\n",
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],
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"formula_full": "P4 Ru8",
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"spacegroup": 62
},
{
"id": "mp-1028263",
"created_at": "2022-09-04T14:46:19.083993Z",
"structure_string": "Rb1 Mg14 Sn1\n1.0\n6.524829 0.000000 0.000000\n-3.262414 5.650667 0.000000\n0.000000 -0.000000 10.973098\nRb Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Rb\n0.162632 0.831315 0.125000 Mg\n0.172924 0.836461 0.625000 Mg\n0.668685 0.337368 0.125000 Mg\n0.663539 0.327076 0.625000 Mg\n0.668685 0.831315 0.125000 Mg\n0.663539 0.836461 0.625000 Mg\n0.338378 0.161622 0.363139 Mg\n0.338378 0.161622 0.886861 Mg\n0.338378 0.676756 0.363139 Mg\n0.338378 0.676756 0.886861 Mg\n0.823244 0.161622 0.363139 Mg\n0.823244 0.161622 0.886861 Mg\n0.833333 0.666667 0.381841 Mg\n0.833333 0.666667 0.868159 Mg\n0.166667 0.333333 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.234638299601326,
"density_atomic": 0.039547758716370736,
"volume": 404.57412807509684,
"volume_molar": 15.227514669515632,
"formula_full": "Rb1 Mg14 Sn1",
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{
"id": "mp-818683",
"created_at": "2022-09-04T14:46:18.959879Z",
"structure_string": "Ca4 Fe4 Si10 O30\n1.0\n6.694664 0.000000 0.000000\n-0.495796 7.484766 0.000000\n-0.649795 -2.816666 11.516347\nCa Fe Si O\n4 4 10 30\ndirect\n0.838655 0.716781 0.044455 Ca\n0.161345 0.283219 0.955545 Ca\n0.702809 0.269950 0.482469 Ca\n0.297191 0.730050 0.517531 Ca\n0.933359 0.908920 0.350049 Fe\n0.066641 0.091080 0.649951 Fe\n0.814705 0.449096 0.769352 Fe\n0.185295 0.550904 0.230648 Fe\n0.422896 0.964808 0.313029 Si\n0.577104 0.035192 0.686971 Si\n0.346154 0.786295 0.053445 Si\n0.653846 0.213705 0.946555 Si\n0.117584 0.820071 0.835904 Si\n0.882416 0.179929 0.164096 Si\n0.316583 0.478453 0.711492 Si\n0.683417 0.521547 0.288508 Si\n0.209403 0.305827 0.442730 Si\n0.790597 0.694173 0.557270 Si\n0.381968 0.182972 0.376428 O\n0.618032 0.817028 0.623572 O\n0.644092 0.952991 0.377712 O\n0.355908 0.047009 0.622288 O\n0.235193 0.834717 0.346676 O\n0.764807 0.165283 0.653324 O\n0.419708 0.943427 0.175129 O\n0.580292 0.056573 0.824871 O\n0.172074 0.639987 0.085201 O\n0.827926 0.360013 0.914799 O\n0.528221 0.697930 0.990894 O\n0.471779 0.302070 0.009106 O\n0.259365 0.695511 0.740139 O\n0.740635 0.304489 0.259861 O\n0.923401 0.690463 0.853029 O\n0.076599 0.309537 0.146971 O\n0.065828 0.000163 0.788200 O\n0.934172 0.999837 0.211800 O\n0.530439 0.441296 0.761098 O\n0.469561 0.558704 0.238902 O\n0.127170 0.350987 0.743455 O\n0.872830 0.649013 0.256545 O\n0.328722 0.428082 0.566405 O\n0.671278 0.571918 0.433595 O\n0.029481 0.163844 0.469481 O\n0.970519 0.836156 0.530519 O\n0.147809 0.467884 0.382740 O\n0.852191 0.532116 0.617260 O\n0.222278 0.900948 0.968343 O\n0.777722 0.099052 0.031657 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.293473279268684,
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"volume": 577.0610404887345,
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"formula_full": "Ca4 Fe4 Si10 O30",
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{
"id": "mp-1217563",
"created_at": "2022-09-04T14:46:18.960027Z",
"structure_string": "Tb1 Fe11 W1\n1.0\n0.000000 0.000000 4.695435\n-4.242182 4.273140 2.347718\n-4.242182 -4.273140 -2.347718\nTb Fe W\n1 11 1\ndirect\n0.006179 0.993821 0.006179 Tb\n0.730593 0.769407 0.230593 Fe\n0.272996 0.227004 0.772996 Fe\n0.498469 0.777793 0.774731 Fe\n0.498469 0.225269 0.222207 Fe\n0.501084 0.998672 0.500833 Fe\n0.001078 0.998672 0.500833 Fe\n0.501084 0.499167 0.001328 Fe\n0.001078 0.499167 0.001328 Fe\n0.355968 0.644032 0.355968 Fe\n0.000191 0.358389 0.358771 Fe\n0.000191 0.641229 0.641611 Fe\n0.632622 0.367378 0.632622 W\n",
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],
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"density": 9.335684677349793,
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