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{
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{
"id": "mp-574266",
"created_at": "2022-09-04T14:48:28.264643Z",
"structure_string": "Mg8 Ga8\n1.0\n-5.345828 5.345828 2.750894\n5.345828 -5.345828 2.750894\n5.345828 5.345828 -2.750894\nMg Ga\n8 8\ndirect\n0.132514 0.338614 0.941366 Mg\n0.808851 0.867486 0.206099 Mg\n0.661386 0.602752 0.793901 Mg\n0.397248 0.191149 0.058634 Mg\n0.852752 0.558851 0.441366 Mg\n0.588614 0.147248 0.706099 Mg\n0.441149 0.882514 0.293901 Mg\n0.117486 0.411386 0.558634 Mg\n0.692794 0.887902 0.587662 Ga\n0.355131 0.442794 0.304891 Ga\n0.137902 0.050240 0.695109 Ga\n0.300240 0.105131 0.412338 Ga\n0.949760 0.644869 0.087662 Ga\n0.112098 0.699760 0.804891 Ga\n0.894869 0.307206 0.195109 Ga\n0.557206 0.862098 0.912338 Ga\n",
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"updated_at": "2021-11-28T01:39:15.235000Z",
"spacegroup": 88
},
{
"id": "mp-1184352",
"created_at": "2022-09-04T14:48:26.392367Z",
"structure_string": "Gd2 Ag1 Hg1\n1.0\n0.000000 3.722665 3.722665\n3.722665 0.000000 3.722665\n3.722665 3.722665 0.000000\nGd Ag Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Hg\n",
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"volume": 103.17913057551687,
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"formula_full": "Gd2 Ag1 Hg1",
"formula_reduced": "Gd2AgHg",
"formula_anonymous": "ABC2",
"energy": -32.89113805,
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{
"id": "mp-1195376",
"created_at": "2022-09-04T14:48:28.261456Z",
"structure_string": "La4 H8 S8 N4 O36\n1.0\n10.127427 0.000000 0.000000\n0.000000 8.469251 0.000000\n0.000000 7.356928 9.567725\nLa H S N O\n4 8 8 4 36\ndirect\n0.336333 0.284638 0.750156 La\n0.836333 0.715362 0.749844 La\n0.663667 0.715362 0.249844 La\n0.163667 0.284638 0.250156 La\n0.105454 0.014468 0.774547 H\n0.605454 0.985532 0.725453 H\n0.894546 0.985532 0.225453 H\n0.394546 0.014468 0.274547 H\n0.123119 0.190422 0.612077 H\n0.623119 0.809578 0.887923 H\n0.876881 0.809578 0.387923 H\n0.376881 0.190422 0.112077 H\n0.588843 0.255109 0.928544 S\n0.088843 0.744891 0.571456 S\n0.411157 0.744891 0.071456 S\n0.911157 0.255109 0.428544 S\n0.414621 0.296220 0.483853 S\n0.914621 0.703780 0.016147 S\n0.585379 0.703780 0.516147 S\n0.085379 0.296220 0.983853 S\n0.144564 0.743813 0.270188 N\n0.644564 0.256187 0.229812 N\n0.855436 0.256187 0.729812 N\n0.355436 0.743813 0.770188 N\n0.528838 0.399178 0.388129 O\n0.028838 0.600822 0.111871 O\n0.471162 0.600822 0.611871 O\n0.971162 0.399178 0.888129 O\n0.334027 0.203734 0.434816 O\n0.834027 0.796266 0.065184 O\n0.665973 0.796266 0.565184 O\n0.165973 0.203734 0.934816 O\n0.460909 0.145509 0.630124 O\n0.960909 0.854491 0.869876 O\n0.539091 0.854491 0.369876 O\n0.039091 0.145509 0.130124 O\n0.638441 0.087058 0.068481 O\n0.138441 0.912942 0.431519 O\n0.361559 0.912942 0.931519 O\n0.861559 0.087058 0.568481 O\n0.331867 0.441561 0.485276 O\n0.831867 0.558439 0.014724 O\n0.668133 0.558439 0.514724 O\n0.168133 0.441561 0.985276 O\n0.677851 0.427206 0.868493 O\n0.177851 0.572794 0.631507 O\n0.322149 0.572794 0.131507 O\n0.822149 0.427206 0.368493 O\n0.449931 0.306147 0.938711 O\n0.949931 0.693853 0.561289 O\n0.550069 0.693853 0.061289 O\n0.050069 0.306147 0.438711 O\n0.583532 0.196519 0.834208 O\n0.083532 0.803481 0.665792 O\n0.416468 0.803481 0.165792 O\n0.916468 0.196519 0.334208 O\n0.158897 0.133174 0.705368 O\n0.658897 0.866826 0.794632 O\n0.841103 0.866826 0.294632 O\n0.341103 0.133174 0.205368 O\n",
"nsites": 60,
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"elements": [
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"S",
"N",
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],
"chemical_system": "H-La-N-O-S",
"density": 2.938501321022677,
"density_atomic": 0.07311364585037415,
"volume": 820.6402416696467,
"volume_molar": 8.236685081091716,
"formula_full": "La4 H8 S8 N4 O36",
"formula_reduced": "LaH2S2NO9",
"formula_anonymous": "ABC2D2E9",
"energy": -388.00806543,
"energy_per_atom": -6.4668010905,
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"updated_at": "2021-11-28T01:39:22.394000Z",
"spacegroup": 14
},
{
"id": "mp-1173918",
"created_at": "2022-09-04T14:48:28.258641Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n2.876323 0.000000 0.000000\n0.000000 5.274298 0.000000\n0.000000 1.368649 9.773996\nLi Mn Co O\n4 2 2 8\ndirect\n0.750000 0.625950 0.877826 Li\n0.250000 0.873659 0.628690 Li\n0.750000 0.126341 0.371310 Li\n0.250000 0.374050 0.122174 Li\n0.750000 0.362826 0.629684 Mn\n0.250000 0.637174 0.370316 Mn\n0.250000 0.113340 0.879039 Co\n0.750000 0.886660 0.120961 Co\n0.750000 0.236388 0.997641 O\n0.250000 0.477500 0.741918 O\n0.750000 0.736325 0.488075 O\n0.250000 0.998211 0.245441 O\n0.750000 0.001789 0.754559 O\n0.250000 0.263675 0.511925 O\n0.750000 0.522500 0.258082 O\n0.250000 0.763612 0.002359 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2947896050534125,
"density_atomic": 0.10790597859244609,
"volume": 148.27723365014802,
"volume_molar": 5.58091482840375,
"formula_full": "Li4 Mn2 Co2 O8",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy": -109.76370343,
"energy_per_atom": -6.860231464375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:19.139000Z",
"spacegroup": 11
},
{
"id": "mp-761944",
"created_at": "2022-09-04T14:48:26.404441Z",
"structure_string": "Li8 Fe4 Co12 O32\n1.0\n8.178184 -0.003673 0.000775\n-0.003668 8.174479 0.005750\n0.000728 0.005748 8.171100\nLi Fe Co O\n8 4 12 32\ndirect\n0.998272 0.997789 0.998698 Li\n0.252291 0.251772 0.251092 Li\n0.247408 0.746393 0.752326 Li\n0.501932 0.003048 0.497677 Li\n0.497411 0.502811 0.002619 Li\n0.752268 0.247761 0.747758 Li\n0.748601 0.751219 0.246342 Li\n0.002731 0.498649 0.502469 Li\n0.124727 0.873753 0.372623 Fe\n0.376136 0.127026 0.876053 Fe\n0.624723 0.622676 0.626637 Fe\n0.875649 0.378911 0.122495 Fe\n0.122994 0.128688 0.625564 Co\n0.124180 0.378852 0.872788 Co\n0.127749 0.624128 0.121792 Co\n0.371628 0.374889 0.621626 Co\n0.375647 0.621899 0.372652 Co\n0.377802 0.872148 0.125170 Co\n0.621815 0.371608 0.374299 Co\n0.624897 0.121564 0.128737 Co\n0.627796 0.875067 0.878239 Co\n0.871219 0.126666 0.376170 Co\n0.874441 0.876915 0.628546 Co\n0.878279 0.627908 0.875387 Co\n0.107167 0.120993 0.394636 O\n0.105913 0.894208 0.621694 O\n0.111317 0.609552 0.888655 O\n0.127967 0.143314 0.855144 O\n0.120810 0.389120 0.104735 O\n0.138165 0.360856 0.639394 O\n0.145050 0.629525 0.359592 O\n0.145713 0.860493 0.128304 O\n0.352646 0.139451 0.628900 O\n0.355350 0.370465 0.858333 O\n0.362780 0.640359 0.141215 O\n0.379118 0.610376 0.602572 O\n0.372204 0.857081 0.356822 O\n0.390421 0.388496 0.387413 O\n0.389780 0.103532 0.120635 O\n0.394480 0.877840 0.893569 O\n0.608611 0.379417 0.605216 O\n0.605727 0.605881 0.378331 O\n0.610611 0.887913 0.110002 O\n0.630631 0.357704 0.145524 O\n0.620589 0.104623 0.891461 O\n0.638465 0.139605 0.361892 O\n0.644527 0.872365 0.644123 O\n0.640947 0.645445 0.869811 O\n0.854903 0.354878 0.374025 O\n0.859750 0.128782 0.149039 O\n0.860118 0.862298 0.861038 O\n0.878339 0.893895 0.393874 O\n0.871018 0.648051 0.638864 O\n0.889523 0.110504 0.609538 O\n0.894180 0.391307 0.877699 O\n0.892582 0.619670 0.110333 O\n",
"nsites": 56,
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"elements": [
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"O"
],
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"density": 4.55395771801599,
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"volume": 546.2572064074506,
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"formula_full": "Li8 Fe4 Co12 O32",
"formula_reduced": "Li2FeCo3O8",
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"energy": -380.47201034,
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"spacegroup": 1
},
{
"id": "mp-1224912",
"created_at": "2022-09-04T14:39:11.900811Z",
"structure_string": "Fe4 Si4 W4\n1.0\n2.409757 -4.140393 0.000000\n2.409757 4.140393 0.000000\n0.000000 0.000000 7.549379\nFe Si W\n4 4 4\ndirect\n0.998173 0.001827 0.258522 Fe\n0.998173 0.001827 0.741478 Fe\n0.830092 0.653683 0.000000 Fe\n0.346317 0.169908 0.000000 Fe\n0.835354 0.164646 0.000000 Si\n0.167351 0.338206 0.500000 Si\n0.661794 0.832649 0.500000 Si\n0.167276 0.832724 0.500000 Si\n0.332036 0.667964 0.189075 W\n0.665640 0.334360 0.319600 W\n0.665640 0.334360 0.680400 W\n0.332036 0.667964 0.810925 W\n",
"nsites": 12,
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"density": 11.80635337104333,
"density_atomic": 0.07965723097274785,
"volume": 150.6454574614251,
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"formula_full": "Fe4 Si4 W4",
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"spacegroup": 38
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{
"id": "mp-1017356",
"created_at": "2022-09-04T14:39:11.344663Z",
"structure_string": "Mg12 Si2 C2\n1.0\n3.728526 0.000000 0.000000\n0.000000 8.226952 0.000000\n0.000000 0.000000 9.581687\nMg Si C\n12 2 2\ndirect\n0.500000 0.257582 0.352159 Mg\n0.500000 0.742418 0.352159 Mg\n0.000000 0.174636 0.615442 Mg\n0.000000 0.825364 0.615442 Mg\n0.000000 0.000000 0.318185 Mg\n0.000000 0.000000 0.896937 Mg\n0.500000 0.757582 0.852159 Mg\n0.500000 0.242418 0.852159 Mg\n0.000000 0.674636 0.115442 Mg\n0.000000 0.325364 0.115442 Mg\n0.000000 0.500000 0.818185 Mg\n0.000000 0.500000 0.396937 Mg\n0.500000 0.000000 0.116005 Si\n0.500000 0.500000 0.616005 Si\n0.500000 0.000000 0.733666 C\n0.500000 0.500000 0.233666 C\n",
"nsites": 16,
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"volume": 293.91254218604223,
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"formula_full": "Mg12 Si2 C2",
"formula_reduced": "Mg6SiC",
"formula_anonymous": "ABC6",
"energy": -43.29031547,
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{
"id": "mp-1233801",
"created_at": "2022-09-04T14:39:11.399318Z",
"structure_string": "Ba4 Mg1 Rh4 O12\n1.0\n6.069000 -0.131843 -0.093832\n-3.148898 5.191585 0.092369\n-0.157329 0.087489 10.287669\nBa Mg Rh O\n4 1 4 12\ndirect\n0.667107 0.332402 0.731157 Ba\n0.270925 0.729162 0.289018 Ba\n0.976938 0.022853 0.492176 Ba\n0.025277 0.974452 0.924092 Ba\n0.552075 0.447144 0.150857 Mg\n0.339156 0.660030 0.883150 Rh\n0.644186 0.355873 0.400334 Rh\n0.783576 0.216193 0.093616 Rh\n0.326688 0.672845 0.615608 Rh\n0.170149 0.372310 0.747957 O\n0.797610 0.202681 0.278127 O\n0.322228 0.208591 0.287087 O\n0.626901 0.828544 0.748038 O\n0.184819 0.815185 0.741461 O\n0.790554 0.677653 0.287034 O\n0.503062 0.001707 0.503506 O\n0.505839 0.492436 0.971720 O\n0.480293 0.975672 0.998591 O\n0.500870 0.496629 0.529458 O\n0.997901 0.498361 0.503605 O\n0.023430 0.519276 0.998409 O\n",
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{
"id": "mp-1520549",
"created_at": "2022-09-04T14:39:11.416753Z",
"structure_string": "Tb1 Eu2 Sn1 O6\n1.0\n-0.000000 -4.227159 -4.227159\n4.227159 -0.000000 -4.227159\n4.227159 -4.227159 0.000000\nTb Eu Sn O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 0.000000 Sn\n0.758889 0.241111 0.241111 O\n0.241111 0.758889 0.758889 O\n0.758889 0.241111 0.758889 O\n0.241111 0.758889 0.241111 O\n0.758889 0.758889 0.241111 O\n0.241111 0.241111 0.758889 O\n",
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"formula_full": "Tb1 Eu2 Sn1 O6",
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{
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"created_at": "2022-09-04T14:39:11.421790Z",
"structure_string": "Mg4 Si8\n1.0\n3.711463 0.000000 0.000000\n0.000000 6.948341 0.000000\n0.000000 3.223289 8.710386\nMg Si\n4 8\ndirect\n0.000000 0.064415 0.003361 Mg\n0.500000 0.291990 0.472904 Mg\n0.500000 0.473309 0.005650 Mg\n0.000000 0.591092 0.567507 Mg\n0.500000 0.307528 0.772646 Si\n0.000000 0.215263 0.239241 Si\n0.000000 0.549158 0.277729 Si\n0.000000 0.760138 0.805824 Si\n0.500000 0.866890 0.627100 Si\n0.500000 0.771039 0.178395 Si\n0.500000 0.981081 0.344179 Si\n0.000000 0.128097 0.705465 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.3796430125316013,
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"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.26591345999999,
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"updated_at": "2021-11-28T01:34:41.535000Z",
"spacegroup": 6
},
{
"id": "mp-1225632",
"created_at": "2022-09-04T14:39:11.437493Z",
"structure_string": "Er6 Al2 Ge7\n1.0\n2.046521 5.228692 0.000000\n-2.046521 5.228692 0.000000\n0.000000 0.217801 14.990412\nEr Al Ge\n6 2 7\ndirect\n0.687036 0.687036 0.906626 Er\n0.026412 0.026412 0.239047 Er\n0.358835 0.358835 0.571915 Er\n0.973588 0.973588 0.760953 Er\n0.312964 0.312964 0.093374 Er\n0.641165 0.641165 0.428085 Er\n0.333832 0.333832 0.333742 Al\n0.666168 0.666168 0.666258 Al\n0.399776 0.399776 0.900265 Ge\n0.740478 0.740478 0.239131 Ge\n0.071265 0.071265 0.570682 Ge\n0.259522 0.259522 0.760869 Ge\n0.600224 0.600224 0.099735 Ge\n0.928735 0.928735 0.429318 Ge\n0.000000 0.000000 0.000000 Ge\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Er-Ge",
"density": 8.105638186208855,
"density_atomic": 0.04675611612040273,
"volume": 320.81364417380524,
"volume_molar": 12.879899486288062,
"formula_full": "Er6 Al2 Ge7",
"formula_reduced": "Er6Al2Ge7",
"formula_anonymous": "A2B6C7",
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"formation_energy": null,
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"energy_uncorrected": -77.98325418,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.309000Z",
"spacegroup": 12
},
{
"id": "mp-1218354",
"created_at": "2022-09-04T14:39:11.453135Z",
"structure_string": "Sr1 Be1 Si1\n1.0\n2.014189 -3.488677 0.000000\n2.014189 3.488677 0.000000\n0.000000 0.000000 4.602317\nSr Be Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Be\n0.000000 0.000000 0.500000 Si\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Be",
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],
"chemical_system": "Be-Si-Sr",
"density": 3.2019136938208583,
"density_atomic": 0.04638245675274255,
"volume": 64.67962695448668,
"volume_molar": 12.983660594140296,
"formula_full": "Sr1 Be1 Si1",
"formula_reduced": "SrBeSi",
"formula_anonymous": "ABC",
"energy": -11.54551267,
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"energy_uncorrected": -11.61651267,
"band_gap": 0.0,
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"total_magnetization": 9.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.687000Z",
"spacegroup": 187
}
]
}