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{
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"results": [
{
"id": "mp-22118",
"created_at": "2022-09-04T14:41:58.880956Z",
"structure_string": "Rb2 Co1 Pb1 N6 O12\n1.0\n0.000000 5.351346 5.351346\n5.351346 0.000000 5.351346\n5.351346 5.351346 0.000000\nRb Co Pb N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Pb\n0.810266 0.189734 0.189734 N\n0.810266 0.189734 0.810266 N\n0.810266 0.810266 0.189734 N\n0.189734 0.189734 0.810266 N\n0.189734 0.810266 0.189734 N\n0.189734 0.810266 0.810266 N\n0.150342 0.351624 0.849658 O\n0.849658 0.351624 0.648376 O\n0.150342 0.648376 0.351624 O\n0.648376 0.150342 0.849658 O\n0.351624 0.849658 0.150342 O\n0.351624 0.648376 0.849658 O\n0.351624 0.150342 0.648376 O\n0.849658 0.648376 0.150342 O\n0.648376 0.351624 0.150342 O\n0.150342 0.849658 0.648376 O\n0.648376 0.849658 0.351624 O\n0.849658 0.150342 0.351624 O\n",
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{
"id": "mp-1176486",
"created_at": "2022-09-04T14:41:50.970797Z",
"structure_string": "Mn2 V3 Sn1 P6 O24\n1.0\n7.557153 -4.340329 0.000000\n7.557153 4.340329 0.000000\n5.064356 0.000000 7.092343\nMn V Sn P O\n2 3 1 6 24\ndirect\n0.003298 0.003298 0.003298 Mn\n0.499324 0.499324 0.499324 Mn\n0.355346 0.355346 0.355346 V\n0.144500 0.144500 0.144500 V\n0.643341 0.643341 0.643341 V\n0.855123 0.855123 0.855123 Sn\n0.453312 0.747973 0.044102 P\n0.747973 0.044102 0.453312 P\n0.044102 0.453312 0.747973 P\n0.958396 0.539500 0.252840 P\n0.252840 0.958396 0.539500 P\n0.539500 0.252840 0.958396 P\n0.693527 0.882474 0.495569 O\n0.882474 0.495569 0.693527 O\n0.495569 0.693527 0.882474 O\n0.262335 0.913476 0.061176 O\n0.609539 0.804980 0.016602 O\n0.436175 0.584148 0.236884 O\n0.913476 0.061176 0.262335 O\n0.584148 0.236884 0.436175 O\n0.994512 0.384380 0.192331 O\n0.236884 0.436175 0.584148 O\n0.943574 0.735923 0.087733 O\n0.192331 0.994512 0.384380 O\n0.804980 0.016602 0.609539 O\n0.061176 0.262335 0.913476 O\n0.763601 0.560394 0.414113 O\n0.016602 0.609539 0.804980 O\n0.414113 0.763601 0.560394 O\n0.087733 0.943574 0.735923 O\n0.560394 0.414113 0.763601 O\n0.384380 0.192331 0.994512 O\n0.735923 0.087733 0.943574 O\n0.503242 0.309853 0.116401 O\n0.116401 0.503242 0.309853 O\n0.309853 0.116401 0.503242 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Mn-O-P-Sn-V",
"density": 3.3949864442125444,
"density_atomic": 0.07737522213025501,
"volume": 465.2652232700137,
"volume_molar": 7.78303518129125,
"formula_full": "Mn2 V3 Sn1 P6 O24",
"formula_reduced": "Mn2V3Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -293.69139106,
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"updated_at": "2021-11-28T01:35:26.741000Z",
"spacegroup": 146
},
{
"id": "mp-1225059",
"created_at": "2022-09-04T14:41:58.941035Z",
"structure_string": "Fe1 Cl4\n1.0\n3.755224 -4.869538 0.000000\n3.755224 4.869538 0.000000\n0.000000 0.000000 3.434585\nFe Cl\n1 4\ndirect\n0.000000 0.000000 0.500000 Fe\n0.777138 0.222862 0.500000 Cl\n0.793978 0.793978 0.000000 Cl\n0.206022 0.206022 0.000000 Cl\n0.222862 0.777138 0.500000 Cl\n",
"nsites": 5,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Fe",
"density": 2.6129639936068965,
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"volume": 125.61105743898527,
"volume_molar": 15.128949378200288,
"formula_full": "Fe1 Cl4",
"formula_reduced": "FeCl4",
"formula_anonymous": "AB4",
"energy": -20.85218703,
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"energy_uncorrected": -18.39618703,
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"updated_at": "2021-11-28T01:35:32.650000Z",
"spacegroup": 65
},
{
"id": "mp-1218420",
"created_at": "2022-09-04T14:41:50.982384Z",
"structure_string": "Sr3 Dy1 Mn2 O8\n1.0\n2.749314 -6.126725 0.000000\n2.749314 6.126725 0.000000\n0.000000 0.000000 5.525778\nSr Dy Mn O\n3 1 2 8\ndirect\n0.644745 0.355255 0.000000 Sr\n0.356444 0.643556 0.000000 Sr\n0.854236 0.145764 0.500000 Sr\n0.133690 0.866310 0.500000 Dy\n0.500069 0.499931 0.500000 Mn\n0.000323 0.999677 0.000000 Mn\n0.250108 0.237496 0.261191 O\n0.762504 0.749892 0.738809 O\n0.762504 0.749892 0.261191 O\n0.250108 0.237496 0.738809 O\n0.842882 0.157118 0.000000 O\n0.322104 0.677896 0.500000 O\n0.659289 0.340711 0.500000 O\n0.160995 0.839005 0.000000 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Dy-Mn-O-Sr",
"density": 5.916133222651695,
"density_atomic": 0.07520589362972663,
"volume": 186.1556232404932,
"volume_molar": 8.007538331569839,
"formula_full": "Sr3 Dy1 Mn2 O8",
"formula_reduced": "Sr3DyMn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -107.73984347,
"energy_per_atom": -7.695703105,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.222000Z",
"spacegroup": 38
},
{
"id": "mp-672709",
"created_at": "2022-09-04T14:41:58.976317Z",
"structure_string": "Fe4 Cu8 S8\n1.0\n0.000000 5.401728 5.401728\n5.401728 0.000000 5.401728\n5.401728 5.401728 0.000000\nFe Cu S\n4 8 8\ndirect\n0.624177 0.624177 0.127468 Fe\n0.127468 0.624177 0.624177 Fe\n0.624177 0.624177 0.624177 Fe\n0.624177 0.127468 0.624177 Fe\n0.361092 0.879636 0.879636 Cu\n0.130235 0.130235 0.609295 Cu\n0.879636 0.879636 0.879636 Cu\n0.879636 0.879636 0.361092 Cu\n0.879636 0.361092 0.879636 Cu\n0.609295 0.130235 0.130235 Cu\n0.130235 0.130235 0.130235 Cu\n0.130235 0.609295 0.130235 Cu\n0.743588 0.256412 0.256412 S\n0.256412 0.256412 0.743588 S\n0.256412 0.743588 0.743588 S\n0.743588 0.743588 0.256412 S\n0.750000 0.750000 0.750000 S\n0.256412 0.743588 0.256412 S\n0.250000 0.250000 0.250000 S\n0.743588 0.256412 0.743588 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"S"
],
"chemical_system": "Cu-Fe-S",
"density": 5.205898537702548,
"density_atomic": 0.06344565196314567,
"volume": 315.2304276362012,
"volume_molar": 9.49181003530099,
"formula_full": "Fe4 Cu8 S8",
"formula_reduced": "Fe(CuS)2",
"formula_anonymous": "AB2C2",
"energy": -105.64320358,
"energy_per_atom": -5.282160179,
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"updated_at": "2021-11-28T01:35:30.863000Z",
"spacegroup": 216
},
{
"id": "mp-1078343",
"created_at": "2022-09-04T14:41:48.314789Z",
"structure_string": "U1 Ga5 Ru1\n1.0\n4.320845 0.000000 0.000000\n0.000000 4.320845 0.000000\n0.000000 0.000000 6.723191\nU Ga Ru\n1 5 1\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.699123 Ga\n0.000000 0.500000 0.699123 Ga\n0.500000 0.000000 0.300877 Ga\n0.000000 0.500000 0.300877 Ga\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 7,
"nelements": 3,
"elements": [
"U",
"Ga",
"Ru"
],
"chemical_system": "Ga-Ru-U",
"density": 9.09796123718319,
"density_atomic": 0.05576801878675455,
"volume": 125.51996919177928,
"volume_molar": 10.798556038053688,
"formula_full": "U1 Ga5 Ru1",
"formula_reduced": "UGa5Ru",
"formula_anonymous": "ABC5",
"energy": -38.13934652,
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"updated_at": "2021-11-28T01:35:26.462000Z",
"spacegroup": 123
},
{
"id": "mp-766075",
"created_at": "2022-09-04T14:41:37.277147Z",
"structure_string": "Li5 Cr17 Si2 O32\n1.0\n5.845244 5.952329 0.000000\n-5.845244 5.952329 0.000000\n0.000000 0.035355 8.444988\nLi Cr Si O\n5 17 2 32\ndirect\n0.497928 0.497928 0.003564 Li\n0.745905 0.253036 0.752234 Li\n0.253036 0.745905 0.752234 Li\n0.254289 0.254289 0.245316 Li\n0.746423 0.746423 0.244173 Li\n0.382636 0.123044 0.875071 Cr\n0.123044 0.382636 0.875071 Cr\n0.621921 0.621921 0.631243 Cr\n0.876734 0.876734 0.630190 Cr\n0.377839 0.377839 0.623670 Cr\n0.122336 0.122336 0.621800 Cr\n0.995907 0.501844 0.500443 Cr\n0.501844 0.995907 0.500443 Cr\n0.377805 0.623179 0.374600 Cr\n0.122605 0.876945 0.377957 Cr\n0.623179 0.377805 0.374600 Cr\n0.876945 0.122605 0.377957 Cr\n0.380657 0.872595 0.119708 Cr\n0.122085 0.624636 0.119022 Cr\n0.624636 0.122085 0.119022 Cr\n0.872595 0.380657 0.119708 Cr\n0.001138 0.001138 0.997497 Cr\n0.622646 0.869889 0.883236 Si\n0.869889 0.622646 0.883236 Si\n0.409000 0.876443 0.882312 O\n0.876443 0.409000 0.882312 O\n0.088864 0.624265 0.881618 O\n0.360726 0.360726 0.859705 O\n0.624265 0.088864 0.881618 O\n0.851546 0.851546 0.874457 O\n0.650792 0.650792 0.872641 O\n0.135816 0.135816 0.868080 O\n0.632515 0.869460 0.663473 O\n0.129173 0.367929 0.633017 O\n0.367929 0.129173 0.633017 O\n0.113974 0.885075 0.614539 O\n0.869460 0.632515 0.663473 O\n0.614705 0.386395 0.613251 O\n0.386395 0.614705 0.613251 O\n0.885075 0.113974 0.614539 O\n0.616672 0.616672 0.393646 O\n0.113333 0.113333 0.388043 O\n0.883732 0.883732 0.393510 O\n0.631266 0.128235 0.360897 O\n0.387398 0.387398 0.387288 O\n0.128235 0.631266 0.360897 O\n0.368230 0.872282 0.360426 O\n0.872282 0.368230 0.360426 O\n0.359537 0.636946 0.138161 O\n0.871763 0.133376 0.132371 O\n0.636946 0.359537 0.138161 O\n0.878619 0.619946 0.094170 O\n0.133376 0.871763 0.132371 O\n0.390721 0.110977 0.107819 O\n0.619946 0.878619 0.094170 O\n0.110977 0.390721 0.107819 O\n",
"nsites": 56,
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"O"
],
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"density": 4.201266875688581,
"density_atomic": 0.09529484808048362,
"volume": 587.6498166270627,
"volume_molar": 6.319481988064928,
"formula_full": "Li5 Cr17 Si2 O32",
"formula_reduced": "Li5Cr17(SiO16)2",
"formula_anonymous": "A2B5C17D32",
"energy": -477.74806158,
"energy_per_atom": -8.531215385357143,
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"updated_at": "2021-11-28T01:35:26.138000Z",
"spacegroup": 8
},
{
"id": "mp-1099323",
"created_at": "2022-09-04T14:41:59.047553Z",
"structure_string": "Ce1 Mg6 Cu1\n1.0\n3.009439 -6.327773 0.000000\n3.009439 6.327773 0.000000\n0.000000 0.000000 4.979266\nCe Mg Cu\n1 6 1\ndirect\n0.306330 0.693670 0.500000 Ce\n0.311750 0.188319 0.500000 Mg\n0.811681 0.688250 0.500000 Mg\n0.167567 0.324665 0.000000 Mg\n0.675335 0.832433 0.000000 Mg\n0.703536 0.296464 0.000000 Mg\n0.150548 0.849452 0.000000 Mg\n0.873259 0.126741 0.500000 Cu\n",
"nsites": 8,
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"elements": [
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"Mg",
"Cu"
],
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"density": 3.06023358739471,
"density_atomic": 0.04218501694605754,
"volume": 189.64079142672128,
"volume_molar": 14.275544247618962,
"formula_full": "Ce1 Mg6 Cu1",
"formula_reduced": "CeMg6Cu",
"formula_anonymous": "ABC6",
"energy": -19.07810702,
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"updated_at": "2021-11-28T01:35:32.852000Z",
"spacegroup": 38
},
{
"id": "mp-1210435",
"created_at": "2022-09-04T14:41:51.010125Z",
"structure_string": "Na2 Mn1 P2\n1.0\n2.713884 0.000000 0.000000\n0.000000 2.713884 0.000000\n0.000000 0.000000 13.401922\nNa Mn P\n2 1 2\ndirect\n0.500000 0.500000 0.620913 Na\n0.500000 0.500000 0.379087 Na\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.171662 P\n0.500000 0.500000 0.828338 P\n",
"nsites": 5,
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],
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"volume": 98.70738514686482,
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"formula_full": "Na2 Mn1 P2",
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"formula_anonymous": "AB2C2",
"energy": -20.50903983,
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"updated_at": "2021-11-28T01:35:31.545000Z",
"spacegroup": 123
},
{
"id": "mp-1035025",
"created_at": "2022-09-04T14:41:58.877809Z",
"structure_string": "Li1 Hf1 Mg14 O15\n1.0\n8.625069 0.000000 0.000000\n0.000000 8.634324 0.000000\n0.000000 0.000000 4.287055\nLi Hf Mg O\n1 1 14 15\ndirect\n0.992373 -0.000000 0.000000 Li\n0.500703 0.500000 0.000000 Hf\n0.999663 0.500000 0.000000 Mg\n0.500650 -0.000000 0.000000 Mg\n0.000316 0.241506 0.500000 Mg\n0.000316 0.758494 0.500000 Mg\n0.500281 0.239474 0.500000 Mg\n0.500281 0.760526 0.500000 Mg\n0.242003 -0.000000 0.500000 Mg\n0.239413 0.500000 0.500000 Mg\n0.758105 -0.000000 0.500000 Mg\n0.761038 0.500000 0.500000 Mg\n0.239262 0.240727 -0.000000 Mg\n0.239262 0.759273 -0.000000 Mg\n0.760713 0.239301 0.000000 Mg\n0.760713 0.760699 0.000000 Mg\n0.251251 0.500000 0.000000 O\n0.742453 -0.000000 0.000000 O\n0.749776 0.500000 0.000000 O\n0.251586 0.253240 0.500000 O\n0.251586 0.746760 0.500000 O\n0.749556 0.250933 0.500000 O\n0.749556 0.749067 0.500000 O\n0.000113 -0.000000 0.500000 O\n0.000100 0.500000 0.500000 O\n0.503244 -0.000000 0.500000 O\n0.500906 0.500000 0.500000 O\n0.999691 0.259171 0.000000 O\n0.999691 0.740829 0.000000 O\n0.502700 0.250279 -0.000000 O\n0.502700 0.749721 -0.000000 O\n",
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"density": 3.982476596834789,
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"volume": 319.2640177706569,
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"formula_full": "Li1 Hf1 Mg14 O15",
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"energy": -196.80474241,
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"updated_at": "2021-11-28T01:35:32.331000Z",
"spacegroup": 25
},
{
"id": "mp-760783",
"created_at": "2022-09-04T14:41:58.880999Z",
"structure_string": "Li12 V8 F48\n1.0\n9.450892 0.000000 0.000000\n0.000000 9.264755 0.000000\n0.000000 9.158196 12.752724\nLi V F\n12 8 48\ndirect\n0.263419 0.465285 0.008579 Li\n0.374213 0.735930 0.652696 Li\n0.114662 0.035441 0.365844 Li\n0.874213 0.264070 0.847304 Li\n0.614662 0.964559 0.134156 Li\n0.763419 0.534715 0.491421 Li\n0.236581 0.465285 0.508579 Li\n0.385338 0.035441 0.865844 Li\n0.125787 0.735930 0.152696 Li\n0.885338 0.964559 0.634156 Li\n0.625787 0.264070 0.347304 Li\n0.736581 0.534715 0.991421 Li\n0.533075 0.373355 0.881408 V\n0.033075 0.626645 0.618592 V\n0.469101 0.869984 0.381025 V\n0.969101 0.130016 0.118975 V\n0.030899 0.869984 0.881025 V\n0.530899 0.130016 0.618975 V\n0.966925 0.373355 0.381408 V\n0.466925 0.626645 0.118592 V\n0.660584 0.524971 0.885460 F\n0.909445 0.786197 0.616623 F\n0.868175 0.328983 0.075133 F\n0.571970 0.066081 0.339737 F\n0.382611 0.457934 0.920354 F\n0.182435 0.711348 0.658740 F\n0.434595 0.835436 0.505791 F\n0.003708 0.093646 0.243704 F\n0.309260 0.003581 0.327605 F\n0.128235 0.265062 0.065048 F\n0.496394 0.552951 0.740959 F\n0.073168 0.805291 0.476526 F\n0.573168 0.194709 0.023474 F\n0.996394 0.447049 0.759041 F\n0.628235 0.734938 0.434952 F\n0.809260 0.996419 0.172395 F\n0.503708 0.906354 0.256296 F\n0.934595 0.164564 0.994209 F\n0.682435 0.288652 0.841260 F\n0.882611 0.542066 0.579646 F\n0.409445 0.213803 0.883377 F\n0.160584 0.475029 0.614540 F\n0.071970 0.933919 0.160263 F\n0.368175 0.671017 0.424867 F\n0.631825 0.328983 0.575133 F\n0.928030 0.066081 0.839737 F\n0.839416 0.524971 0.385460 F\n0.590555 0.786197 0.116623 F\n0.117389 0.457934 0.420354 F\n0.317565 0.711348 0.158740 F\n0.065405 0.835436 0.005791 F\n0.496292 0.093646 0.743704 F\n0.190740 0.003581 0.827605 F\n0.371765 0.265062 0.565048 F\n0.003606 0.552951 0.240959 F\n0.426832 0.805291 0.976526 F\n0.926832 0.194709 0.523474 F\n0.503606 0.447049 0.259041 F\n0.871765 0.734938 0.934952 F\n0.690740 0.996419 0.672395 F\n0.996292 0.906354 0.756296 F\n0.565405 0.164564 0.494209 F\n0.817565 0.288652 0.341260 F\n0.617389 0.542066 0.079646 F\n0.428030 0.933919 0.660263 F\n0.131825 0.671017 0.924867 F\n0.090555 0.213803 0.383377 F\n0.339416 0.475029 0.114540 F\n",
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"elements": [
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],
"chemical_system": "F-Li-V",
"density": 2.0860218610326196,
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"volume": 1116.6310501029498,
"volume_molar": 9.888984353980259,
"formula_full": "Li12 V8 F48",
"formula_reduced": "Li3V2F12",
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"energy": -394.97761063,
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"decomposes_to": null,
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"energy_uncorrected": -359.20161063,
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"updated_at": "2021-11-28T01:35:31.317000Z",
"spacegroup": 14
},
{
"id": "mp-1205720",
"created_at": "2022-09-04T14:41:58.886887Z",
"structure_string": "Ho2 Mn4 Si2 C2\n1.0\n1.850281 -5.288627 0.000000\n1.850281 5.288627 0.000000\n0.000000 0.000000 6.993257\nHo Mn Si C\n2 4 2 2\ndirect\n0.544010 0.455990 0.250000 Ho\n0.455990 0.544010 0.750000 Ho\n0.831887 0.168113 0.061558 Mn\n0.168113 0.831887 0.938442 Mn\n0.168113 0.831887 0.561558 Mn\n0.831887 0.168113 0.438442 Mn\n0.264527 0.735473 0.250000 Si\n0.735473 0.264527 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Si",
"C"
],
"chemical_system": "C-Ho-Mn-Si",
"density": 7.641264657657348,
"density_atomic": 0.07306508410446037,
"volume": 136.86427823313124,
"volume_molar": 8.242159485357204,
"formula_full": "Ho2 Mn4 Si2 C2",
"formula_reduced": "HoMn2SiC",
"formula_anonymous": "ABCD2",
"energy": -80.17008579,
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"updated_at": "2021-11-28T01:35:36.214000Z",
"spacegroup": 63
}
]
}