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{
"id": "mp-1104828",
"created_at": "2022-09-04T14:43:56.920213Z",
"structure_string": "Pb1 S2 N2 O8\n1.0\n7.765555 -2.835343 0.000000\n7.765555 2.835343 0.000000\n6.730320 0.000000 4.800605\nPb S N O\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Pb\n0.608494 0.608494 0.608494 S\n0.391506 0.391506 0.391506 S\n0.800585 0.800585 0.800585 N\n0.199415 0.199415 0.199415 N\n0.672936 0.672936 0.672936 O\n0.327064 0.327064 0.327064 O\n0.299847 0.727350 0.727350 O\n0.727350 0.299847 0.727350 O\n0.727350 0.727350 0.299847 O\n0.700153 0.272650 0.272650 O\n0.272650 0.700153 0.272650 O\n0.272650 0.272650 0.700153 O\n",
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"spacegroup": 166
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{
"id": "mp-1104827",
"created_at": "2022-09-04T14:45:09.362937Z",
"structure_string": "Pr6 Ga2 Co6\n1.0\n4.150560 0.000000 0.000000\n-2.075280 5.196345 0.000000\n0.000000 0.000000 13.277295\nPr Ga Co\n6 2 6\ndirect\n0.208272 0.416544 0.394482 Pr\n0.791728 0.583456 0.605518 Pr\n0.208272 0.416544 0.105518 Pr\n0.791728 0.583456 0.894482 Pr\n0.494305 0.988609 0.250000 Pr\n0.505695 0.011391 0.750000 Pr\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.919656 0.839313 0.407020 Co\n0.080344 0.160687 0.592980 Co\n0.919656 0.839313 0.092980 Co\n0.080344 0.160687 0.907020 Co\n0.800674 0.601347 0.250000 Co\n0.199326 0.398653 0.750000 Co\n",
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"formula_full": "Pr6 Ga2 Co6",
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"spacegroup": 63
},
{
"id": "mp-1104825",
"created_at": "2022-09-04T14:40:57.858458Z",
"structure_string": "Ca4 Ni6 Ge4\n1.0\n0.000000 3.992535 0.000000\n0.000000 0.000000 7.028601\n9.043092 0.000000 0.000000\nCa Ni Ge\n4 6 4\ndirect\n0.000000 0.830502 0.250000 Ca\n0.000000 0.169498 0.750000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.184738 0.250000 Ni\n0.500000 0.815262 0.750000 Ni\n0.000000 0.153358 0.073174 Ni\n0.000000 0.846642 0.926826 Ni\n0.000000 0.153358 0.426826 Ni\n0.000000 0.846642 0.573174 Ni\n0.000000 0.399602 0.250000 Ge\n0.000000 0.600398 0.750000 Ge\n0.500000 0.000000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-Ge-Ni",
"density": 5.254695983321911,
"density_atomic": 0.055168790727384794,
"volume": 253.76666436610242,
"volume_molar": 10.915846950059608,
"formula_full": "Ca4 Ni6 Ge4",
"formula_reduced": "Ca2Ni3Ge2",
"formula_anonymous": "A2B2C3",
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"updated_at": "2021-11-28T01:34:58.911000Z",
"spacegroup": 51
},
{
"id": "mp-1104821",
"created_at": "2022-09-04T14:42:54.024176Z",
"structure_string": "Pr10 Co4\n1.0\n3.299854 8.415277 0.000000\n-3.299854 8.415277 0.000000\n0.000000 0.766499 7.062376\nPr Co\n10 4\ndirect\n0.014993 0.797674 0.413147 Pr\n0.202326 0.985007 0.086853 Pr\n0.985007 0.202326 0.586853 Pr\n0.797674 0.014993 0.913147 Pr\n0.354652 0.215342 0.317718 Pr\n0.784658 0.645348 0.182282 Pr\n0.645348 0.784658 0.682282 Pr\n0.215342 0.354652 0.817718 Pr\n0.572138 0.427862 0.250000 Pr\n0.427862 0.572138 0.750000 Pr\n0.182524 0.596248 0.073148 Co\n0.403752 0.817476 0.426852 Co\n0.817476 0.403752 0.926852 Co\n0.596248 0.182524 0.573148 Co\n",
"nsites": 14,
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"elements": [
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"density": 6.9633892491220815,
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"volume": 392.23285799951026,
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"formula_full": "Pr10 Co4",
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"formula_anonymous": "A2B5",
"energy": -76.88693121,
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"updated_at": "2021-11-28T01:35:59.350000Z",
"spacegroup": 15
},
{
"id": "mp-1104820",
"created_at": "2022-09-04T14:44:07.824508Z",
"structure_string": "Ho10 Ru4\n1.0\n0.000000 6.301741 0.000000\n0.001463 0.000000 7.268312\n7.771535 -3.150871 -0.982438\nHo Ru\n10 4\ndirect\n0.977778 0.915678 0.186541 Ho\n0.791237 0.584322 0.813459 Ho\n0.022222 0.084322 0.813459 Ho\n0.208763 0.415678 0.186541 Ho\n0.641016 0.814566 0.435214 Ho\n0.205802 0.685434 0.564786 Ho\n0.358984 0.185434 0.564786 Ho\n0.794198 0.314566 0.435214 Ho\n0.418767 0.750000 0.000000 Ho\n0.581233 0.250000 0.000000 Ho\n0.822471 0.576002 0.219963 Ru\n0.602508 0.923998 0.780037 Ru\n0.177529 0.423998 0.780037 Ru\n0.397492 0.076002 0.219963 Ru\n",
"nsites": 14,
"nelements": 2,
"elements": [
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"Ru"
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"chemical_system": "Ho-Ru",
"density": 9.579645343265685,
"density_atomic": 0.039329286386422156,
"volume": 355.9688284818025,
"volume_molar": 15.312102794926515,
"formula_full": "Ho10 Ru4",
"formula_reduced": "Ho5Ru2",
"formula_anonymous": "A2B5",
"energy": -88.16083967,
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"updated_at": "2021-11-28T01:36:36.391000Z",
"spacegroup": 15
},
{
"id": "mp-1104819",
"created_at": "2022-09-04T14:39:46.957924Z",
"structure_string": "Pb2 C2 S2 Br4 N4\n1.0\n0.649282 0.000000 -4.363240\n5.520516 0.000000 1.345597\n0.000000 -17.985367 0.000000\nPb C S Br N\n2 2 2 4 4\ndirect\n0.086506 0.896624 0.484669 Pb\n0.913494 0.103376 0.984669 Pb\n0.457466 0.558176 0.695910 C\n0.542534 0.441824 0.195910 C\n0.837590 0.974463 0.681776 S\n0.162410 0.025537 0.181776 S\n0.592622 0.873670 0.380904 Br\n0.407378 0.126330 0.880904 Br\n0.924779 0.398310 0.513184 Br\n0.075221 0.601690 0.013184 Br\n0.288161 0.380992 0.696200 N\n0.711839 0.619008 0.196200 N\n0.635292 0.743602 0.697357 N\n0.364708 0.256398 0.197357 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-N-Pb-S",
"density": 3.248315734213226,
"density_atomic": 0.031185061832065077,
"volume": 448.93289214533263,
"volume_molar": 19.310979059236367,
"formula_full": "Pb2 C2 S2 Br4 N4",
"formula_reduced": "PbCS(BrN)2",
"formula_anonymous": "ABCD2E2",
"energy": -75.63306363,
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"updated_at": "2021-11-28T01:34:41Z",
"spacegroup": 4
},
{
"id": "mp-1104817",
"created_at": "2022-09-04T14:44:00.384513Z",
"structure_string": "Rb3 Na1 W2 O8\n1.0\n-3.178883 -5.506250 0.000245\n-3.179112 5.506382 0.000000\n0.000313 0.000181 -8.022927\nRb Na W O\n3 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.333385 0.666692 0.831387 Rb\n0.666615 0.333308 0.168613 Rb\n0.000000 0.000000 0.000000 Na\n0.333358 0.666679 0.276346 W\n0.666642 0.333321 0.723654 W\n0.178508 0.821522 0.195379 O\n0.178508 0.356986 0.195379 O\n0.643029 0.821514 0.195364 O\n0.821492 0.178478 0.804621 O\n0.821492 0.643014 0.804621 O\n0.356971 0.178486 0.804636 O\n0.333394 0.666697 0.501359 O\n0.666606 0.333303 0.498641 O\n",
"nsites": 14,
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"elements": [
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"Na",
"W",
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],
"chemical_system": "Na-O-Rb-W",
"density": 4.582209676591666,
"density_atomic": 0.04984411424145084,
"volume": 280.87569040112396,
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"formula_full": "Rb3 Na1 W2 O8",
"formula_reduced": "Rb3Na(WO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -101.11142855,
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"updated_at": "2021-11-28T01:36:08.830000Z",
"spacegroup": 164
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{
"id": "mp-1104815",
"created_at": "2022-09-04T14:46:01.351914Z",
"structure_string": "La1 Mg12\n1.0\n-5.182065 5.182065 2.968053\n5.182065 -5.182065 2.968053\n5.182065 5.182065 -2.968053\nLa Mg\n1 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.352625 0.352625 Mg\n0.000000 0.647375 0.647375 Mg\n0.647375 0.000000 0.647375 Mg\n0.352625 0.000000 0.352625 Mg\n0.500000 0.281946 0.781946 Mg\n0.500000 0.718054 0.218054 Mg\n0.718054 0.500000 0.218054 Mg\n0.281946 0.500000 0.781946 Mg\n",
"nsites": 13,
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"elements": [
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],
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"density": 2.242595466445338,
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"volume": 318.81397887478397,
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"formula_full": "La1 Mg12",
"formula_reduced": "LaMg12",
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"spacegroup": 139
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{
"id": "mp-1104814",
"created_at": "2022-09-04T14:48:12.186200Z",
"structure_string": "Ho9 Ni6\n1.0\n5.761647 -4.235426 0.000000\n5.761647 4.235426 0.000000\n2.648157 0.000000 6.642490\nHo Ni\n9 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.792614 0.792614 0.792614 Ho\n0.207386 0.207386 0.207386 Ho\n0.337034 0.612293 0.828918 Ho\n0.828918 0.337034 0.612293 Ho\n0.612293 0.828918 0.337034 Ho\n0.662966 0.387707 0.171082 Ho\n0.171082 0.662966 0.387707 Ho\n0.387707 0.171082 0.662966 Ho\n0.142704 0.959299 0.586401 Ni\n0.586401 0.142704 0.959299 Ni\n0.959299 0.586401 0.142704 Ni\n0.857296 0.040701 0.413599 Ni\n0.413599 0.857296 0.040701 Ni\n0.040701 0.413599 0.857296 Ni\n",
"nsites": 15,
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"elements": [
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"density": 9.406829016605403,
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"volume": 324.19375893488314,
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"formula_full": "Ho9 Ni6",
"formula_reduced": "Ho3Ni2",
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"updated_at": "2021-11-28T01:38:26.533000Z",
"spacegroup": 148
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{
"id": "mp-1104812",
"created_at": "2022-09-04T14:40:43.942730Z",
"structure_string": "Ho6 Sb2 O6\n1.0\n1.926716 6.526586 0.000000\n-1.926716 6.526586 0.000000\n0.000000 5.539261 10.297240\nHo Sb O\n6 2 6\ndirect\n0.120863 0.120863 0.556970 Ho\n0.879137 0.879137 0.443030 Ho\n0.342490 0.342490 0.207545 Ho\n0.657510 0.657510 0.792455 Ho\n0.871891 0.871891 0.901734 Ho\n0.128109 0.128109 0.098266 Ho\n0.382325 0.382325 0.680395 Sb\n0.617675 0.617675 0.319605 Sb\n0.310790 0.310790 0.409068 O\n0.689210 0.689210 0.590932 O\n0.335381 0.335381 0.015551 O\n0.664619 0.664619 0.984449 O\n0.936744 0.936744 0.191421 O\n0.063256 0.063256 0.808579 O\n",
"nsites": 14,
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"elements": [
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"density": 8.522197739528892,
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"formula_full": "Ho6 Sb2 O6",
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"energy": -110.0948181,
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"spacegroup": 12
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{
"id": "mp-1104810",
"created_at": "2022-09-04T14:45:11.232020Z",
"structure_string": "Sr2 Ga4 S8\n1.0\n3.027900 -5.271315 0.000000\n3.027900 5.271315 0.000000\n0.000000 0.000000 10.679132\nSr Ga S\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Sr\n0.500000 0.500000 0.250000 Sr\n0.762673 0.239309 0.500000 Ga\n0.237327 0.760691 0.500000 Ga\n0.760691 0.237327 0.000000 Ga\n0.239309 0.762673 0.000000 Ga\n0.351842 0.181382 0.500000 S\n0.648158 0.818618 0.500000 S\n0.818618 0.648158 0.000000 S\n0.181382 0.351842 0.000000 S\n0.500000 0.000000 0.836560 S\n0.000000 0.500000 0.663440 S\n0.500000 0.000000 0.163440 S\n0.000000 0.500000 0.336560 S\n",
"nsites": 14,
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"density": 3.461621921655183,
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"volume": 340.8995654248607,
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{
"id": "mp-1104806",
"created_at": "2022-09-04T14:47:00.060406Z",
"structure_string": "Gd2 Al6 C6\n1.0\n1.725052 -2.987878 0.000000\n1.725052 2.987878 0.000000\n0.000000 0.000000 17.445271\nGd Al C\n2 6 6\ndirect\n0.000000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.333333 0.666667 0.365630 Al\n0.666667 0.333333 0.634370 Al\n0.666667 0.333333 0.865630 Al\n0.333333 0.666667 0.134370 Al\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.905491 C\n0.666667 0.333333 0.094509 C\n0.666667 0.333333 0.405491 C\n0.333333 0.666667 0.594509 C\n0.333333 0.666667 0.250000 C\n0.666667 0.333333 0.750000 C\n",
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"density_atomic": 0.07784939972395707,
"volume": 179.8343988475443,
"volume_molar": 7.73562902392781,
"formula_full": "Gd2 Al6 C6",
"formula_reduced": "Gd(AlC)3",
"formula_anonymous": "AB3C3",
"energy": -109.65565005,
"energy_per_atom": -7.832546432142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.65565005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9995967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.663000Z",
"spacegroup": 194
}
]
}