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{
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"results": [
{
"id": "mp-1234077",
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"structure_string": "Y5 Mg1 Mo2 O12\n1.0\n5.954918 0.000000 0.000000\n-2.977459 5.914053 -1.864907\n0.000000 0.034553 7.476143\nY Mg Mo O\n5 1 2 12\ndirect\n0.500000 0.000000 0.500000 Y\n0.196674 0.393347 0.856198 Y\n0.803326 0.606653 0.143802 Y\n0.793668 0.587336 0.646829 Y\n0.206332 0.412664 0.353171 Y\n0.000000 0.000000 0.500000 Mg\n0.714328 0.000000 0.000000 Mo\n0.285672 0.000000 0.000000 Mo\n0.002204 0.004407 0.799321 O\n0.997796 0.995593 0.200679 O\n0.481545 0.963090 0.201381 O\n0.518455 0.036910 0.798619 O\n0.629473 0.720056 0.440374 O\n0.909417 0.279944 0.559626 O\n0.370527 0.279944 0.559626 O\n0.404581 0.345324 0.100213 O\n0.059258 0.654676 0.899787 O\n0.595419 0.654676 0.899787 O\n0.940742 0.345324 0.100213 O\n0.090583 0.720056 0.440374 O\n",
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{
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{
"id": "mp-1233219",
"created_at": "2022-09-04T14:48:12.390759Z",
"structure_string": "Y5 Mg1 Mo2 O12\n1.0\n6.017462 0.137054 -0.090121\n-2.844698 5.920029 -1.869478\n-0.146229 0.032675 7.628933\nY Mg Mo O\n5 1 2 12\ndirect\n0.512844 0.981966 0.510787 Y\n0.179773 0.329125 0.790456 Y\n0.778027 0.589029 0.165655 Y\n0.775712 0.580065 0.653502 Y\n0.168276 0.345076 0.357552 Y\n0.283543 0.634681 0.138606 Mg\n0.726235 0.982953 0.993776 Mo\n0.246978 0.988111 0.998905 Mo\n0.971605 0.973635 0.804564 O\n0.980103 0.969749 0.179979 O\n0.498371 0.959129 0.191982 O\n0.496689 0.005065 0.805194 O\n0.610852 0.670603 0.429937 O\n0.897067 0.292778 0.564099 O\n0.392250 0.276395 0.563511 O\n0.364800 0.351761 0.093648 O\n0.082212 0.631746 0.918780 O\n0.576002 0.626197 0.902693 O\n0.907502 0.323649 0.100581 O\n0.144910 0.682731 0.380436 O\n",
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},
{
"id": "mp-1026710",
"created_at": "2022-09-04T14:39:46.319846Z",
"structure_string": "Rb1 Mg14 Mo1\n1.0\n6.470101 -0.070698 0.000000\n-3.296276 5.709318 0.000000\n0.000000 0.000000 10.368193\nRb Mg Mo\n1 14 1\ndirect\n0.157936 0.328967 0.125000 Rb\n0.171979 0.335989 0.625000 Mg\n0.166034 0.833016 0.625000 Mg\n0.659686 0.326513 0.125000 Mg\n0.666314 0.338976 0.625000 Mg\n0.659686 0.833173 0.125000 Mg\n0.666314 0.827337 0.625000 Mg\n0.332582 0.149121 0.378863 Mg\n0.332582 0.149121 0.871137 Mg\n0.332582 0.683462 0.378863 Mg\n0.332582 0.683462 0.871137 Mg\n0.820160 0.160080 0.393497 Mg\n0.820160 0.160080 0.856503 Mg\n0.844980 0.672491 0.361169 Mg\n0.844980 0.672491 0.888831 Mg\n0.191443 0.845721 0.125000 Mo\n",
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"elements": [
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],
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"formula_full": "Rb1 Mg14 Mo1",
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"updated_at": "2021-11-28T01:34:25.690000Z",
"spacegroup": 38
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{
"id": "mp-1017158",
"created_at": "2022-09-04T14:41:16.371864Z",
"structure_string": "Rb1 Mg6 Mo1\n1.0\n3.231642 -5.597368 0.000000\n3.231642 5.597368 0.000000\n0.000000 0.000000 5.136943\nRb Mg Mo\n1 6 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.481887 0.963774 0.000000 Mg\n0.036226 0.518113 0.000000 Mg\n0.481887 0.518113 0.000000 Mg\n0.824723 0.649447 0.500000 Mg\n0.350553 0.175277 0.500000 Mg\n0.824723 0.175277 0.500000 Mg\n0.333333 0.666667 0.500000 Mo\n",
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"elements": [
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"formula_full": "Rb1 Mg6 Mo1",
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"spacegroup": 187
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{
"id": "mp-1100163",
"created_at": "2022-09-04T14:46:18.981917Z",
"structure_string": "Rb1 Mg6 Mo1\n1.0\n3.581985 -5.193952 0.000000\n3.581985 5.193952 0.000000\n0.000000 0.000000 5.222572\nRb Mg Mo\n1 6 1\ndirect\n0.397659 0.602341 0.500000 Rb\n0.922541 0.683162 0.500000 Mg\n0.316838 0.077459 0.500000 Mg\n0.843436 0.156564 0.500000 Mg\n0.660497 0.889092 0.000000 Mg\n0.110908 0.339503 0.000000 Mg\n0.635760 0.364240 0.000000 Mg\n0.112361 0.887639 0.000000 Mo\n",
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"formula_full": "Rb1 Mg6 Mo1",
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{
"id": "mp-1017220",
"created_at": "2022-09-04T14:40:23.741620Z",
"structure_string": "Rb1 Mg6 Mo1\n1.0\n6.934131 0.000000 0.000000\n0.000000 6.934131 0.000000\n0.000000 0.000000 4.182432\nRb Mg Mo\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.704781 0.295219 0.000000 Mg\n0.295219 0.704781 0.000000 Mg\n0.704781 0.704781 0.000000 Mg\n0.295219 0.295219 0.000000 Mg\n0.500000 0.500000 0.500000 Mo\n",
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{
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"structure_string": "Rb1 Mg14 Mo1\n1.0\n6.502318 -0.000000 0.000000\n-3.251159 5.631172 0.000000\n0.000000 0.000000 10.355541\nRb Mg Mo\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.178894 0.839447 0.125000 Mg\n0.155480 0.827740 0.625000 Mg\n0.660553 0.321106 0.125000 Mg\n0.672260 0.344520 0.625000 Mg\n0.660553 0.839447 0.125000 Mg\n0.672260 0.827740 0.625000 Mg\n0.331686 0.168314 0.401679 Mg\n0.331686 0.168314 0.848321 Mg\n0.331686 0.663373 0.401679 Mg\n0.331686 0.663373 0.848321 Mg\n0.836627 0.168314 0.401679 Mg\n0.836627 0.168314 0.848321 Mg\n0.833333 0.666667 0.365722 Mg\n0.833333 0.666667 0.884278 Mg\n0.166667 0.333333 0.625000 Mo\n",
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{
"id": "mp-1093869",
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"structure_string": "Mg1 Mo1 Ru2\n1.0\n-4.847582 5.698156 7.771825\n4.847582 -5.698156 7.771825\n4.847582 5.698156 -7.771825\nMg Mo Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mo\n0.000000 0.283138 0.283138 Ru\n0.000000 0.716862 0.716862 Ru\n",
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{
"id": "mp-677217",
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"structure_string": "Mg2 Mo6 S8\n1.0\n6.706724 0.000000 0.000000\n-0.869073 6.650117 0.000000\n-0.992936 -0.765248 6.604198\nMg Mo S\n2 6 8\ndirect\n0.177506 0.929550 0.900516 Mg\n0.822494 0.070450 0.099484 Mg\n0.228825 0.403017 0.535143 Mo\n0.462178 0.767077 0.591175 Mo\n0.398333 0.539054 0.231068 Mo\n0.601667 0.460946 0.768932 Mo\n0.537822 0.232923 0.408825 Mo\n0.771175 0.596983 0.464857 Mo\n0.131988 0.706415 0.372534 S\n0.296078 0.605236 0.860316 S\n0.194192 0.198238 0.191226 S\n0.386021 0.132166 0.705880 S\n0.613979 0.867834 0.294120 S\n0.805808 0.801762 0.808774 S\n0.703922 0.394764 0.139684 S\n0.868012 0.293585 0.627466 S\n",
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{
"id": "mp-676282",
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"structure_string": "Mg2 Mo12 S16\n1.0\n6.544205 0.000000 0.000000\n-0.408072 6.546931 0.000000\n-0.719168 -0.867835 13.054802\nMg Mo S\n2 12 16\ndirect\n0.106765 0.927553 0.983079 Mg\n0.965002 0.107243 0.464397 Mg\n0.592893 0.781947 0.226062 Mo\n0.592325 0.779688 0.726498 Mo\n0.452914 0.591324 0.390185 Mo\n0.224373 0.548376 0.205210 Mo\n0.453842 0.589267 0.888167 Mo\n0.216359 0.549695 0.703729 Mo\n0.776670 0.454965 0.293637 Mo\n0.549660 0.409369 0.110878 Mo\n0.784482 0.450008 0.796475 Mo\n0.547615 0.408956 0.611178 Mo\n0.409912 0.219251 0.274104 Mo\n0.411032 0.221698 0.773650 Mo\n0.275180 0.865467 0.312165 S\n0.269675 0.869078 0.810460 S\n0.380748 0.728351 0.067002 S\n0.785426 0.784588 0.392317 S\n0.380102 0.725274 0.568110 S\n0.784259 0.784985 0.892752 S\n0.868004 0.624584 0.135934 S\n0.865489 0.619121 0.638998 S\n0.133604 0.380296 0.364408 S\n0.135012 0.380145 0.861897 S\n0.215085 0.215184 0.108861 S\n0.620422 0.270695 0.434030 S\n0.215063 0.215069 0.608253 S\n0.621613 0.274356 0.932764 S\n0.724825 0.135547 0.188803 S\n0.728649 0.132919 0.688996 S\n",
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{
"id": "mp-1247104",
"created_at": "2022-09-04T14:42:03.857818Z",
"structure_string": "Mg2 Mo4 S8\n1.0\n6.459159 0.000021 3.729158\n2.152585 6.090415 3.730002\n-0.000582 0.000624 7.459325\nMg Mo S\n2 4 8\ndirect\n0.874986 0.874990 0.875007 Mg\n0.125019 0.125014 0.124993 Mg\n0.500005 0.499973 0.500020 Mo\n0.499967 0.499993 0.999998 Mo\n0.999998 0.500025 0.499978 Mo\n0.500032 0.000000 0.500009 Mo\n0.738963 0.738964 0.738973 S\n0.261046 0.261029 0.716883 S\n0.261049 0.716877 0.261030 S\n0.716880 0.261047 0.261036 S\n0.738947 0.283129 0.738951 S\n0.283120 0.738959 0.738952 S\n0.261024 0.261018 0.261060 S\n0.738967 0.738976 0.283111 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"S"
],
"chemical_system": "Mg-Mo-S",
"density": 3.898273980052817,
"density_atomic": 0.04770912118313634,
"volume": 293.4449357442483,
"volume_molar": 12.622619345435847,
"formula_full": "Mg2 Mo4 S8",
"formula_reduced": "Mg(MoS2)2",
"formula_anonymous": "AB2C4",
"energy": -91.72354187,
"energy_per_atom": -6.551681562142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.69954187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.6609704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.454000Z",
"spacegroup": 227
}
]
}