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{
"id": "mp-1104662",
"created_at": "2022-09-04T14:42:08.699415Z",
"structure_string": "Yb10 Pt4\n1.0\n3.243616 8.019599 0.000000\n-3.243616 8.019599 0.000000\n0.000000 1.010177 7.512143\nYb Pt\n10 4\ndirect\n0.024314 0.796811 0.919846 Yb\n0.203189 0.975686 0.580154 Yb\n0.975686 0.203189 0.080154 Yb\n0.796811 0.024314 0.419846 Yb\n0.365297 0.200496 0.821226 Yb\n0.799504 0.634703 0.678774 Yb\n0.634703 0.799504 0.178774 Yb\n0.200496 0.365297 0.321226 Yb\n0.576679 0.423321 0.750000 Yb\n0.423321 0.576679 0.250000 Yb\n0.180625 0.598690 0.582439 Pt\n0.401310 0.819375 0.917561 Pt\n0.819375 0.401310 0.417561 Pt\n0.598690 0.180625 0.082439 Pt\n",
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"spacegroup": 15
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{
"id": "mp-1104663",
"created_at": "2022-09-04T14:45:26.284374Z",
"structure_string": "Cs2 Mo6 Se6\n1.0\n5.050244 -8.747278 0.000000\n5.050244 8.747278 0.000000\n0.000000 0.000000 4.537250\nCs Mo Se\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Cs\n0.666667 0.333333 0.750000 Cs\n0.138892 0.162833 0.250000 Mo\n0.861108 0.837167 0.750000 Mo\n0.837167 0.976059 0.250000 Mo\n0.023941 0.861108 0.250000 Mo\n0.976059 0.138892 0.750000 Mo\n0.162833 0.023941 0.750000 Mo\n0.951562 0.274314 0.250000 Se\n0.048438 0.725686 0.750000 Se\n0.725686 0.677248 0.250000 Se\n0.322752 0.048438 0.250000 Se\n0.677248 0.951562 0.750000 Se\n0.274314 0.322752 0.750000 Se\n",
"nsites": 14,
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"elements": [
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"density": 5.447992520807047,
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"volume": 400.87409779605747,
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"formula_full": "Cs2 Mo6 Se6",
"formula_reduced": "Cs(MoSe)3",
"formula_anonymous": "AB3C3",
"energy": -100.83643412,
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"updated_at": "2021-11-28T01:37:01.202000Z",
"spacegroup": 176
},
{
"id": "mp-1104664",
"created_at": "2022-09-04T14:42:51.662225Z",
"structure_string": "Dy6 Pt8\n1.0\n4.280131 -6.632454 0.000000\n4.280131 6.632454 0.000000\n-5.997463 0.000000 5.132192\nDy Pt\n6 8\ndirect\n0.970656 0.592406 0.720106 Dy\n0.720106 0.970656 0.592406 Dy\n0.592406 0.720106 0.970656 Dy\n0.029344 0.407593 0.279894 Dy\n0.279894 0.029344 0.407594 Dy\n0.407593 0.279894 0.029344 Dy\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.941925 0.774859 0.452818 Pt\n0.452818 0.941925 0.774859 Pt\n0.774859 0.452818 0.941925 Pt\n0.058075 0.225141 0.547182 Pt\n0.547182 0.058075 0.225141 Pt\n0.225141 0.547182 0.058075 Pt\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Dy-Pt",
"density": 14.450336929822338,
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"volume": 291.38299241964614,
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"formula_full": "Dy6 Pt8",
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"formula_anonymous": "A3B4",
"energy": -93.39152584,
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"updated_at": "2021-11-28T01:35:57.255000Z",
"spacegroup": 148
},
{
"id": "mp-1104668",
"created_at": "2022-09-04T14:43:51.960967Z",
"structure_string": "Eu6 As8\n1.0\n0.000000 7.369941 8.751270\n2.921879 0.000000 8.751270\n2.921879 7.369941 0.000000\nEu As\n6 8\ndirect\n0.247691 0.252309 0.252309 Eu\n0.997691 0.002309 0.002309 Eu\n0.613180 0.553704 0.891300 Eu\n0.941815 0.891300 0.553704 Eu\n0.358700 0.308185 0.636820 Eu\n0.696296 0.636820 0.308185 Eu\n0.028090 0.136229 0.305508 As\n0.530173 0.305508 0.136229 As\n0.944492 0.719827 0.221910 As\n0.113771 0.221910 0.719827 As\n0.837147 0.671833 0.841116 As\n0.649904 0.841116 0.671833 As\n0.408884 0.600096 0.412853 As\n0.578167 0.412853 0.600096 As\n",
"nsites": 14,
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"elements": [
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"chemical_system": "As-Eu",
"density": 6.657808666249449,
"density_atomic": 0.03714503044106401,
"volume": 376.90102373756395,
"volume_molar": 16.212507268112223,
"formula_full": "Eu6 As8",
"formula_reduced": "Eu3As4",
"formula_anonymous": "A3B4",
"energy": -113.13783377,
"energy_per_atom": -8.081273840714285,
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"updated_at": "2021-11-28T01:36:24.219000Z",
"spacegroup": 43
},
{
"id": "mp-1104669",
"created_at": "2022-09-04T14:40:54.351536Z",
"structure_string": "Ca10 Pd4\n1.0\n3.330912 8.333389 0.000000\n-3.330912 8.333389 0.000000\n0.000000 0.988442 7.616598\nCa Pd\n10 4\ndirect\n0.019029 0.798553 0.918834 Ca\n0.201447 0.980971 0.581166 Ca\n0.980971 0.201447 0.081166 Ca\n0.798553 0.019029 0.418834 Ca\n0.363143 0.202417 0.819673 Ca\n0.797583 0.636857 0.680327 Ca\n0.636857 0.797583 0.180327 Ca\n0.202417 0.363143 0.319673 Ca\n0.578711 0.421289 0.750000 Ca\n0.421289 0.578711 0.250000 Ca\n0.183599 0.595675 0.581049 Pd\n0.404325 0.816401 0.918951 Pd\n0.816401 0.404325 0.418951 Pd\n0.595675 0.183599 0.081049 Pd\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ca",
"Pd"
],
"chemical_system": "Ca-Pd",
"density": 3.2456007285461657,
"density_atomic": 0.03310946715236705,
"volume": 422.8397858405014,
"volume_molar": 18.18857649471253,
"formula_full": "Ca10 Pd4",
"formula_reduced": "Ca5Pd2",
"formula_anonymous": "A2B5",
"energy": -47.79466619,
"energy_per_atom": -3.413904727857143,
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"updated_at": "2021-11-28T01:35:02.199000Z",
"spacegroup": 15
},
{
"id": "mp-1104671",
"created_at": "2022-09-04T14:46:42.512037Z",
"structure_string": "Ni2 S2 O10\n1.0\n-3.420758 -3.923563 0.000000\n-3.420758 3.923563 0.000000\n3.353862 0.000000 -6.493075\nNi S O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.659224 0.340776 0.750000 S\n0.340776 0.659224 0.250000 S\n0.079339 0.920661 0.750000 O\n0.920661 0.079339 0.250000 O\n0.667249 0.133847 0.854253 O\n0.866153 0.332751 0.645747 O\n0.332751 0.866153 0.145747 O\n0.133847 0.667249 0.354253 O\n0.374940 0.277226 0.598226 O\n0.722774 0.625060 0.901774 O\n0.625060 0.722774 0.401774 O\n0.277226 0.374940 0.098226 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ni",
"S",
"O"
],
"chemical_system": "Ni-O-S",
"density": 3.2536448291852276,
"density_atomic": 0.08032387266124283,
"volume": 174.2943851704396,
"volume_molar": 7.497323722671742,
"formula_full": "Ni2 S2 O10",
"formula_reduced": "NiSO5",
"formula_anonymous": "ABC5",
"energy": -86.35570819,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:41.128000Z",
"spacegroup": 15
},
{
"id": "mp-1104672",
"created_at": "2022-09-04T14:39:39.225594Z",
"structure_string": "Rb1 Hg3 N1 Cl8 O2\n1.0\n2.202584 11.100008 0.000000\n-2.202584 11.100008 0.000000\n0.000000 2.564007 8.716469\nRb Hg N Cl O\n1 3 1 8 2\ndirect\n0.522596 0.522596 0.806667 Rb\n0.021152 0.021152 0.314538 Hg\n0.861175 0.861175 0.215194 Hg\n0.190036 0.190036 0.422324 Hg\n0.706270 0.706270 0.057777 N\n0.251889 0.251889 0.146872 Cl\n0.787643 0.787643 0.465995 Cl\n0.148357 0.148357 0.695781 Cl\n0.897565 0.897565 0.941047 Cl\n0.614869 0.614869 0.379112 Cl\n0.082278 0.082278 0.054704 Cl\n0.436764 0.436764 0.249794 Cl\n0.969869 0.969869 0.578723 Cl\n0.347119 0.347119 0.697142 O\n0.712717 0.712717 0.930731 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
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"Hg",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-N-O-Rb",
"density": 3.9617495901680613,
"density_atomic": 0.03519369788384768,
"volume": 426.21267164097367,
"volume_molar": 17.11141801545069,
"formula_full": "Rb1 Hg3 N1 Cl8 O2",
"formula_reduced": "RbHg3N(Cl4O)2",
"formula_anonymous": "ABC2D3E8",
"energy": -47.18809928,
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"updated_at": "2021-11-28T01:34:31.505000Z",
"spacegroup": 8
},
{
"id": "mp-1104673",
"created_at": "2022-09-04T14:41:24.926663Z",
"structure_string": "Ir3 C12\n1.0\n2.445594 -4.235894 0.000000\n2.445594 4.235894 0.000000\n0.000000 0.000000 5.907154\nIr C\n3 12\ndirect\n0.320220 0.000000 0.833333 Ir\n0.679780 0.679780 0.500000 Ir\n0.000000 0.320220 0.166667 Ir\n0.153055 0.000000 0.333333 C\n0.846945 0.846945 0.000000 C\n0.000000 0.153055 0.666667 C\n0.578700 0.000000 0.333333 C\n0.421300 0.421300 0.000000 C\n0.000000 0.578700 0.666667 C\n0.285475 0.842945 0.188270 C\n0.557470 0.714525 0.854937 C\n0.157055 0.442530 0.521603 C\n0.714525 0.557470 0.145063 C\n0.842945 0.285475 0.811730 C\n0.442530 0.157055 0.478397 C\n",
"nsites": 15,
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"elements": [
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],
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"density": 9.779434240598825,
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"volume": 122.38768855684022,
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"formula_full": "Ir3 C12",
"formula_reduced": "IrC4",
"formula_anonymous": "AB4",
"energy": -118.2161604,
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"updated_at": "2021-11-28T01:35:17.724000Z",
"spacegroup": 152
},
{
"id": "mp-1104674",
"created_at": "2022-09-04T14:41:36.648426Z",
"structure_string": "Nd1 Mn6 Ge6\n1.0\n-2.613345 -4.526446 0.000000\n-2.613692 4.526646 0.000000\n0.000000 0.000000 -8.177955\nNd Mn Ge\n1 6 6\ndirect\n0.000021 0.000000 0.000000 Nd\n0.499998 0.000000 0.252282 Mn\n0.499978 0.499996 0.252274 Mn\n0.999982 0.500004 0.252274 Mn\n0.499998 0.000000 0.747718 Mn\n0.499978 0.499996 0.747726 Mn\n0.999982 0.500004 0.747726 Mn\n0.333336 0.666731 0.000000 Ge\n0.666605 0.333269 0.000000 Ge\n0.333336 0.666653 0.500000 Ge\n0.666683 0.333347 0.500000 Ge\n0.999953 0.000000 0.347556 Ge\n0.999953 0.000000 0.652444 Ge\n",
"nsites": 13,
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"elements": [
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],
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"density": 7.807014155215884,
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"volume": 193.49387776029485,
"volume_molar": 8.963441292851762,
"formula_full": "Nd1 Mn6 Ge6",
"formula_reduced": "Nd(MnGe)6",
"formula_anonymous": "AB6C6",
"energy": -91.13767274,
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"updated_at": "2021-11-28T01:35:28.231000Z",
"spacegroup": 191
},
{
"id": "mp-1104675",
"created_at": "2022-09-04T14:39:24.877566Z",
"structure_string": "Tm6 Pd8\n1.0\n4.226239 -6.543083 0.000000\n4.226239 6.543083 0.000000\n-5.903793 0.000000 5.081167\nTm Pd\n6 8\ndirect\n0.403586 0.025209 0.278901 Tm\n0.025209 0.278901 0.403586 Tm\n0.278901 0.403586 0.025209 Tm\n0.596414 0.974791 0.721099 Tm\n0.974791 0.721099 0.596414 Tm\n0.721099 0.596414 0.974791 Tm\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.226564 0.062413 0.551362 Pd\n0.062413 0.551362 0.226564 Pd\n0.551362 0.226564 0.062413 Pd\n0.773436 0.937587 0.448638 Pd\n0.937587 0.448638 0.773436 Pd\n0.448638 0.773436 0.937587 Pd\n",
"nsites": 14,
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"elements": [
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],
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"density": 11.020210658663524,
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"volume": 281.01528800152687,
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"formula_full": "Tm6 Pd8",
"formula_reduced": "Tm3Pd4",
"formula_anonymous": "A3B4",
"energy": -82.0342349,
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"updated_at": "2021-11-28T01:34:38.005000Z",
"spacegroup": 148
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{
"id": "mp-1104676",
"created_at": "2022-09-04T14:40:19.573875Z",
"structure_string": "Os1 Se2 Br12\n1.0\n5.974668 7.244405 0.000000\n-5.974668 7.244405 0.000000\n0.000000 2.791184 6.436171\nOs Se Br\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Os\n0.277498 0.277498 0.731316 Se\n0.722502 0.722502 0.268684 Se\n0.961053 0.251744 0.753506 Br\n0.251744 0.961053 0.753506 Br\n0.038947 0.748256 0.246494 Br\n0.748256 0.038947 0.246494 Br\n0.213635 0.522237 0.796333 Br\n0.522237 0.213635 0.796333 Br\n0.786365 0.477763 0.203667 Br\n0.477763 0.786365 0.203667 Br\n0.125657 0.125657 0.161829 Br\n0.874343 0.874343 0.838171 Br\n0.650012 0.650012 0.644285 Br\n0.349988 0.349988 0.355715 Br\n",
"nsites": 15,
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"elements": [
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"density": 3.8953810890631186,
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"volume": 557.1524811940935,
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"formula_full": "Os1 Se2 Br12",
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"formula_anonymous": "AB2C12",
"energy": -46.55459482,
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{
"id": "mp-1104677",
"created_at": "2022-09-04T14:46:20.848811Z",
"structure_string": "Cd1 Mo6 S8\n1.0\n4.541953 -4.743763 0.000000\n4.541953 4.743763 0.000000\n-0.412587 0.000000 6.554571\nCd Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.779932 0.590590 0.446490 Mo\n0.446490 0.779932 0.590590 Mo\n0.590590 0.446490 0.779932 Mo\n0.220068 0.409410 0.553510 Mo\n0.553510 0.220068 0.409410 Mo\n0.409410 0.553510 0.220068 Mo\n0.773760 0.773760 0.773760 S\n0.226240 0.226240 0.226240 S\n0.273328 0.619749 0.867961 S\n0.867961 0.273328 0.619749 S\n0.619749 0.867961 0.273328 S\n0.726672 0.380251 0.132039 S\n0.132039 0.726672 0.380251 S\n0.380251 0.132039 0.726672 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Cd",
"Mo",
"S"
],
"chemical_system": "Cd-Mo-S",
"density": 5.553206434903141,
"density_atomic": 0.05310695146031596,
"volume": 282.4488995797229,
"volume_molar": 11.339646871841307,
"formula_full": "Cd1 Mo6 S8",
"formula_reduced": "Cd(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -112.98617752,
"energy_per_atom": -7.532411834666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.96217752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.927000Z",
"spacegroup": 148
}
]
}