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{
"id": "mp-1104788",
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"structure_string": "Co4 B8 O16\n1.0\n0.001589 -0.000048 4.456338\n-4.487095 2.838568 1.465511\n-4.486636 -8.515040 1.465635\nCo B O\n4 8 16\ndirect\n0.750021 0.329547 0.670498 Co\n0.249979 0.670457 0.329497 Co\n0.750031 0.829407 0.170556 Co\n0.249969 0.170594 0.829443 Co\n0.124266 0.226374 0.147138 B\n0.124224 0.726328 0.647173 B\n0.375801 0.166058 0.460412 B\n0.375748 0.666151 0.960396 B\n0.875774 0.273670 0.352826 B\n0.875734 0.773624 0.852862 B\n0.624252 0.333850 0.039605 B\n0.624201 0.833944 0.539589 B\n0.479172 0.608960 0.100832 O\n0.479129 0.108919 0.600812 O\n0.020836 0.044254 0.245969 O\n0.020897 0.544289 0.745934 O\n0.520870 0.891081 0.399188 O\n0.520827 0.391039 0.899167 O\n0.979104 0.455711 0.254067 O\n0.979165 0.955746 0.754031 O\n0.465621 0.165764 0.112908 O\n0.465687 0.665641 0.612923 O\n0.034297 0.247784 0.473644 O\n0.034344 0.747776 0.973577 O\n0.534314 0.334355 0.387078 O\n0.534379 0.834235 0.887092 O\n0.965655 0.252224 0.026423 O\n0.965703 0.752216 0.526358 O\n",
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{
"id": "mp-1104786",
"created_at": "2022-09-04T14:45:18.095317Z",
"structure_string": "Ca6 Cr2 H1 N6\n1.0\n4.496401 2.595998 3.072821\n-4.496401 2.595998 3.072821\n0.000000 -5.191997 3.072821\nCa Cr H N\n6 2 1 6\ndirect\n0.625700 0.109022 0.786588 Ca\n0.109022 0.786588 0.625700 Ca\n0.786588 0.625700 0.109022 Ca\n0.374300 0.890978 0.213412 Ca\n0.890978 0.213412 0.374300 Ca\n0.213412 0.374300 0.890978 Ca\n0.621605 0.621605 0.621605 Cr\n0.378395 0.378395 0.378395 Cr\n0.000000 0.000000 0.000000 H\n0.725412 0.846528 0.471458 N\n0.846528 0.471458 0.725412 N\n0.471458 0.725412 0.846528 N\n0.274588 0.153472 0.528542 N\n0.153472 0.528542 0.274588 N\n0.528542 0.274588 0.153472 N\n",
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"elements": [
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"density": 3.3140781168091715,
"density_atomic": 0.06970008399356423,
"volume": 215.2077750922801,
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"formula_full": "Ca6 Cr2 H1 N6",
"formula_reduced": "Ca6Cr2HN6",
"formula_anonymous": "AB2C6D6",
"energy": -101.0042896,
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"updated_at": "2021-11-28T01:36:59.630000Z",
"spacegroup": 148
},
{
"id": "mp-1104783",
"created_at": "2022-09-04T14:46:59.075330Z",
"structure_string": "Mn2 Al4 S8\n1.0\n0.000000 5.079095 5.079095\n5.079095 0.000000 5.079095\n5.079095 5.079095 0.000000\nMn Al S\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.843193 0.385602 0.385602 S\n0.385602 0.843193 0.385602 S\n0.385602 0.385602 0.843193 S\n0.385602 0.385602 0.385602 S\n0.406807 0.864398 0.864398 S\n0.864398 0.406807 0.864398 S\n0.864398 0.864398 0.406807 S\n0.864398 0.864398 0.864398 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-Mn-S",
"density": 3.0056166378577758,
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"volume": 262.0529202103995,
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"formula_full": "Mn2 Al4 S8",
"formula_reduced": "Mn(AlS2)2",
"formula_anonymous": "AB2C4",
"energy": -83.70532032,
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"updated_at": "2021-11-28T01:37:44.881000Z",
"spacegroup": 227
},
{
"id": "mp-1104779",
"created_at": "2022-09-04T14:42:18.052090Z",
"structure_string": "Mg1 Ni6 Ge6\n1.0\n-2.549808 -4.416398 0.000000\n-2.551251 4.417231 0.000000\n0.000000 0.000000 -7.839015\nMg Ni Ge\n1 6 6\ndirect\n0.999998 0.000000 0.000000 Mg\n0.499997 0.000000 0.249146 Ni\n0.500001 0.500006 0.249160 Ni\n0.999994 0.499994 0.249160 Ni\n0.499997 0.000000 0.750854 Ni\n0.500001 0.500006 0.750840 Ni\n0.999994 0.499994 0.750840 Ni\n0.333295 0.666678 0.000000 Ge\n0.666617 0.333322 0.000000 Ge\n0.333286 0.666645 0.500000 Ge\n0.666641 0.333355 0.500000 Ge\n0.999990 0.000000 0.339460 Ge\n0.999990 0.000000 0.660540 Ge\n",
"nsites": 13,
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"elements": [
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],
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"density": 7.637257740211323,
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"volume": 176.61638464918641,
"volume_molar": 8.181605606766954,
"formula_full": "Mg1 Ni6 Ge6",
"formula_reduced": "Mg(NiGe)6",
"formula_anonymous": "AB6C6",
"energy": -67.45952756,
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"updated_at": "2021-11-28T01:35:45.985000Z",
"spacegroup": 191
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{
"id": "mp-1104777",
"created_at": "2022-09-04T14:47:59.784067Z",
"structure_string": "Gd6 Sb2 O6\n1.0\n1.964962 6.689556 0.000000\n-1.964962 6.689556 0.000000\n0.000000 5.689795 10.521195\nGd Sb O\n6 2 6\ndirect\n0.119639 0.119639 0.557816 Gd\n0.880361 0.880361 0.442184 Gd\n0.342935 0.342935 0.207682 Gd\n0.657065 0.657065 0.792318 Gd\n0.871887 0.871887 0.900475 Gd\n0.128113 0.128113 0.099525 Gd\n0.381454 0.381454 0.680409 Sb\n0.618546 0.618546 0.319591 Sb\n0.309743 0.309743 0.409864 O\n0.690257 0.690257 0.590136 O\n0.335765 0.335765 0.015297 O\n0.664235 0.664235 0.984703 O\n0.936317 0.936317 0.196868 O\n0.063683 0.063683 0.803132 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Gd-O-Sb",
"density": 7.702554677494002,
"density_atomic": 0.050615265630036654,
"volume": 276.596394896562,
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"formula_full": "Gd6 Sb2 O6",
"formula_reduced": "Gd3SbO3",
"formula_anonymous": "AB3C3",
"energy": -166.32801561,
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"updated_at": "2021-11-28T01:38:29.705000Z",
"spacegroup": 12
},
{
"id": "mp-1104774",
"created_at": "2022-09-04T14:43:08.641194Z",
"structure_string": "Er6 Pd8\n1.0\n4.251104 -6.583686 0.000000\n4.251104 6.583686 0.000000\n-5.945049 0.000000 5.106192\nEr Pd\n6 8\ndirect\n0.403536 0.025641 0.279648 Er\n0.025641 0.279648 0.403536 Er\n0.279648 0.403536 0.025641 Er\n0.596464 0.974359 0.720352 Er\n0.974359 0.720352 0.596464 Er\n0.720352 0.596464 0.974359 Er\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.225725 0.061662 0.551615 Pd\n0.061661 0.551615 0.225725 Pd\n0.551615 0.225725 0.061661 Pd\n0.774275 0.938338 0.448385 Pd\n0.938339 0.448385 0.774275 Pd\n0.448385 0.774275 0.938339 Pd\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Er-Pd",
"density": 10.776429712068408,
"density_atomic": 0.048981272066655944,
"volume": 285.82352824459446,
"volume_molar": 12.294782282919881,
"formula_full": "Er6 Pd8",
"formula_reduced": "Er3Pd4",
"formula_anonymous": "A3B4",
"energy": -82.39193591,
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"updated_at": "2021-11-28T01:36:04.462000Z",
"spacegroup": 148
},
{
"id": "mp-1104772",
"created_at": "2022-09-04T14:41:29.125304Z",
"structure_string": "Yb1 Mn6 Ge6\n1.0\n-2.592760 -4.490792 0.000000\n-2.593806 4.491396 0.000000\n0.000000 0.000000 -8.131878\nYb Mn Ge\n1 6 6\ndirect\n0.999995 0.000000 0.000000 Yb\n0.499988 0.000000 0.250722 Mn\n0.500004 0.499987 0.250633 Mn\n0.000016 0.500013 0.250633 Mn\n0.499988 0.000000 0.749278 Mn\n0.500004 0.499987 0.749367 Mn\n0.000016 0.500013 0.749367 Mn\n0.333325 0.666681 0.000000 Ge\n0.666645 0.333319 0.000000 Ge\n0.333213 0.666571 0.500000 Ge\n0.666642 0.333429 0.500000 Ge\n0.999982 0.000000 0.340971 Ge\n0.999982 0.000000 0.659029 Ge\n",
"nsites": 13,
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"elements": [
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"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Yb",
"density": 8.2274319525304,
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"volume": 189.41872210597563,
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"formula_full": "Yb1 Mn6 Ge6",
"formula_reduced": "Yb(MnGe)6",
"formula_anonymous": "AB6C6",
"energy": -87.94349152,
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"updated_at": "2021-11-28T01:35:24.445000Z",
"spacegroup": 191
},
{
"id": "mp-1104770",
"created_at": "2022-09-04T14:48:29.087295Z",
"structure_string": "Ho3 Ga8 Rh3\n1.0\n-2.098125 4.952054 6.124262\n2.098125 -4.952054 6.124262\n2.098125 4.952054 -6.124262\nHo Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Ho\n0.172262 0.172262 0.000000 Ho\n0.827738 0.827738 0.000000 Ho\n0.661102 0.375040 0.286062 Ga\n0.338898 0.624960 0.713938 Ga\n0.088978 0.375040 0.713938 Ga\n0.911022 0.624960 0.286062 Ga\n0.536546 0.164910 0.371636 Ga\n0.463454 0.835090 0.628364 Ga\n0.793274 0.164910 0.628364 Ga\n0.206726 0.835090 0.371636 Ga\n0.000000 0.500000 0.500000 Rh\n0.214690 0.000000 0.214690 Rh\n0.785310 0.000000 0.785310 Rh\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.881160810787273,
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"volume": 254.52502195583713,
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"formula_full": "Ho3 Ga8 Rh3",
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"energy": -69.89257768,
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"updated_at": "2021-11-28T01:39:49.751000Z",
"spacegroup": 71
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{
"id": "mp-1104768",
"created_at": "2022-09-04T14:40:34.188384Z",
"structure_string": "Ir1 N7 Cl1 O6\n1.0\n-3.746374 3.746374 5.333298\n3.746374 -3.746374 5.333298\n3.746374 3.746374 -5.333298\nIr N Cl O\n1 7 1 6\ndirect\n0.830631 0.830631 0.000000 Ir\n0.668954 0.668954 0.000000 N\n0.702571 0.060196 0.010530 N\n0.049666 0.692041 0.989470 N\n0.692041 0.702571 0.642375 N\n0.060196 0.049666 0.357625 N\n0.615702 0.115702 0.500000 N\n0.115702 0.615702 0.500000 N\n0.077007 0.077007 0.000000 Cl\n0.733614 0.233614 0.500000 O\n0.233614 0.733614 0.500000 O\n0.633398 0.181874 0.699521 O\n0.482353 0.933877 0.300479 O\n0.933877 0.633398 0.451524 O\n0.181874 0.482353 0.548476 O\n",
"nsites": 15,
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"elements": [
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"density": 2.3387741870595,
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"volume": 299.4181368297231,
"volume_molar": 12.020921107236886,
"formula_full": "Ir1 N7 Cl1 O6",
"formula_reduced": "IrN7ClO6",
"formula_anonymous": "ABC6D7",
"energy": -85.72342329,
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"spacegroup": 79
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{
"id": "mp-1104766",
"created_at": "2022-09-04T14:44:28.198257Z",
"structure_string": "U2 Fe8 Ge4\n1.0\n0.000000 0.000000 4.053328\n7.066811 0.000000 0.000000\n0.000000 7.066811 0.000000\nU Fe Ge\n2 8 4\ndirect\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.604667 0.135915 Fe\n0.500000 0.395333 0.864085 Fe\n0.000000 0.895333 0.635915 Fe\n0.000000 0.104667 0.364085 Fe\n0.500000 0.135915 0.604667 Fe\n0.500000 0.864085 0.395333 Fe\n0.000000 0.635915 0.895333 Fe\n0.000000 0.364085 0.104667 Fe\n0.500000 0.289169 0.289169 Ge\n0.500000 0.710831 0.710831 Ge\n0.000000 0.210831 0.789169 Ge\n0.000000 0.789169 0.210831 Ge\n",
"nsites": 14,
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"elements": [
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"density": 9.953743563561895,
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"formula_full": "U2 Fe8 Ge4",
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"formula_anonymous": "AB2C4",
"energy": -111.23639378,
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"spacegroup": 136
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{
"id": "mp-1104765",
"created_at": "2022-09-04T14:45:12.873627Z",
"structure_string": "La3 Al12\n1.0\n-2.187609 5.568945 6.558703\n2.187609 -5.568945 6.558703\n2.187609 5.568945 -6.558703\nLa Al\n3 12\ndirect\n0.009626 0.000000 0.009626 La\n0.328972 0.332585 0.996387 La\n0.663802 0.667415 0.996387 La\n0.608586 0.000000 0.608586 Al\n0.378692 0.000000 0.378692 Al\n0.248165 0.500000 0.748165 Al\n0.745510 0.500000 0.245510 Al\n0.591954 0.839276 0.752678 Al\n0.913403 0.160724 0.752678 Al\n0.290175 0.670661 0.619514 Al\n0.948853 0.329339 0.619514 Al\n0.050287 0.661298 0.388989 Al\n0.727690 0.338702 0.388989 Al\n0.079226 0.826584 0.252643 Al\n0.426059 0.173416 0.252643 Al\n",
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"elements": [
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"density": 3.8472514054308027,
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"volume": 319.6101673599686,
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"formula_full": "La3 Al12",
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{
"id": "mp-1104762",
"created_at": "2022-09-04T14:46:15.052562Z",
"structure_string": "Ce2 Sb2 Pt10\n1.0\n2.704539 4.660429 0.000000\n-2.704539 4.660429 0.000000\n0.000000 3.144570 10.470857\nCe Sb Pt\n2 2 10\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.102295 0.102295 0.189847 Sb\n0.897705 0.897705 0.810153 Sb\n0.571270 0.073570 0.278218 Pt\n0.073570 0.571270 0.278218 Pt\n0.428730 0.926430 0.721782 Pt\n0.926430 0.428730 0.721782 Pt\n0.574909 0.574909 0.268635 Pt\n0.425091 0.425091 0.731365 Pt\n0.824748 0.824748 0.052225 Pt\n0.175252 0.175252 0.947775 Pt\n0.339706 0.339706 0.496289 Pt\n0.660294 0.660294 0.503711 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ce",
"Sb",
"Pt"
],
"chemical_system": "Ce-Pt-Sb",
"density": 15.5675881450642,
"density_atomic": 0.05303916362372252,
"volume": 263.95589680336326,
"volume_molar": 11.354139749870626,
"formula_full": "Ce2 Sb2 Pt10",
"formula_reduced": "CeSbPt5",
"formula_anonymous": "ABC5",
"energy": -90.36667384,
"energy_per_atom": -6.454762417142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.36667384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.799000Z",
"spacegroup": 12
}
]
}