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{
"id": "mp-1379010",
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"structure_string": "Ca4 Sn4 O8\n1.0\n3.358914 0.000000 0.000000\n-1.643797 8.929649 0.000000\n-1.343696 -1.460615 8.997482\nCa Sn O\n4 4 8\ndirect\n0.976859 0.261367 0.077314 Ca\n0.153380 0.809031 0.899420 Ca\n0.908437 0.087428 0.681254 Ca\n0.012445 0.977831 0.301322 Ca\n0.406319 0.635580 0.170373 Sn\n0.597309 0.319252 0.428170 Sn\n0.424527 0.682366 0.553521 Sn\n0.503486 0.432091 0.790567 Sn\n0.129333 0.541958 0.929621 O\n0.459063 0.799577 0.359833 O\n0.366598 0.119325 0.523897 O\n0.840110 0.500724 0.198687 O\n0.733199 0.806705 0.078519 O\n0.507436 0.154841 0.218478 O\n0.406890 0.231212 0.886110 O\n0.606335 0.866329 0.742248 O\n",
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{
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"structure_string": "Ta4 Co4 Ge4\n1.0\n3.743122 0.000000 0.000000\n0.000000 6.327936 0.000000\n0.000000 0.000000 7.164399\nTa Co Ge\n4 4 4\ndirect\n0.250000 0.020419 0.181036 Ta\n0.250000 0.520419 0.318964 Ta\n0.750000 0.979581 0.818964 Ta\n0.750000 0.479581 0.681036 Ta\n0.250000 0.142330 0.563807 Co\n0.250000 0.642330 0.936193 Co\n0.750000 0.857670 0.436193 Co\n0.750000 0.357670 0.063807 Co\n0.250000 0.771710 0.619422 Ge\n0.250000 0.271710 0.880578 Ge\n0.750000 0.228290 0.380578 Ge\n0.750000 0.728290 0.119422 Ge\n",
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"formula_full": "Ta4 Co4 Ge4",
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"spacegroup": 62
},
{
"id": "mp-865158",
"created_at": "2022-09-04T14:43:10.354327Z",
"structure_string": "Yb1 Nd1 Hg2\n1.0\n0.000000 3.794703 3.794703\n3.794703 0.000000 3.794703\n3.794703 3.794703 0.000000\nYb Nd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"spacegroup": 225
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{
"id": "mp-759922",
"created_at": "2022-09-04T14:43:09.918676Z",
"structure_string": "In2 Fe22 O32\n1.0\n6.136621 -8.536577 0.000000\n6.136621 8.536577 0.000000\n0.000000 0.000000 6.109170\nIn Fe O\n2 22 32\ndirect\n0.813106 0.186894 0.750000 In\n0.186894 0.813106 0.250000 In\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.312541 0.187372 0.250000 Fe\n0.812628 0.687459 0.250000 Fe\n0.251904 0.001454 0.750000 Fe\n0.998546 0.748096 0.750000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.314129 0.685871 0.750000 Fe\n0.505453 0.747577 0.250000 Fe\n0.252423 0.494547 0.250000 Fe\n0.748096 0.998546 0.250000 Fe\n0.001454 0.251904 0.250000 Fe\n0.187372 0.312541 0.750000 Fe\n0.687459 0.812628 0.750000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.747577 0.505453 0.750000 Fe\n0.494547 0.252423 0.750000 Fe\n0.685871 0.314129 0.250000 Fe\n0.884870 0.115130 0.482685 O\n0.884870 0.115130 0.017315 O\n0.118453 0.114858 0.250000 O\n0.885142 0.881547 0.250000 O\n0.114858 0.118453 0.750000 O\n0.881547 0.885142 0.750000 O\n0.115130 0.884870 0.517315 O\n0.115130 0.884870 0.982685 O\n0.381128 0.125945 0.508952 O\n0.874055 0.618872 0.991048 O\n0.874055 0.618872 0.508952 O\n0.381128 0.125945 0.991048 O\n0.603870 0.122982 0.750000 O\n0.375989 0.879119 0.750000 O\n0.120881 0.624011 0.750000 O\n0.877018 0.396130 0.750000 O\n0.396130 0.877018 0.250000 O\n0.624011 0.120881 0.250000 O\n0.122982 0.603870 0.250000 O\n0.879119 0.375989 0.250000 O\n0.618872 0.874055 0.008952 O\n0.125945 0.381128 0.008952 O\n0.618872 0.874055 0.491048 O\n0.125945 0.381128 0.491048 O\n0.378582 0.621418 0.479875 O\n0.378582 0.621418 0.020125 O\n0.371935 0.380347 0.250000 O\n0.619653 0.628065 0.250000 O\n0.628065 0.619653 0.750000 O\n0.380347 0.371935 0.750000 O\n0.621418 0.378582 0.520125 O\n0.621418 0.378582 0.979875 O\n",
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"elements": [
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"density": 5.111350244645392,
"density_atomic": 0.08749087440074467,
"volume": 640.0667542022344,
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"formula_full": "In2 Fe22 O32",
"formula_reduced": "InFe11O16",
"formula_anonymous": "AB11C16",
"energy": -439.83097818,
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"updated_at": "2021-11-28T01:36:11.202000Z",
"spacegroup": 63
},
{
"id": "mp-5820",
"created_at": "2022-09-04T14:43:11.577394Z",
"structure_string": "Ce1 Co2 P2\n1.0\n-1.944697 1.944697 4.763657\n1.944697 -1.944697 4.763657\n1.944697 1.944697 -4.763657\nCe Co P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.628555 0.628555 0.000000 P\n0.371445 0.371445 0.000000 P\n",
"nsites": 5,
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"spacegroup": 139
},
{
"id": "mp-662815",
"created_at": "2022-09-04T14:43:11.760077Z",
"structure_string": "Mn6 Ga12 S24\n1.0\n6.444419 0.000000 0.000000\n-2.329573 12.176838 0.000000\n-2.053081 -6.088405 11.376931\nMn Ga S\n6 12 24\ndirect\n0.463597 0.216415 0.433999 Mn\n0.119791 0.869389 0.740000 Mn\n0.536403 0.783585 0.566001 Mn\n0.705329 0.956889 0.912443 Mn\n0.294671 0.043111 0.087557 Mn\n0.880209 0.130611 0.260000 Mn\n0.293428 0.671963 0.919357 Ga\n0.453880 0.833127 0.252181 Ga\n0.300874 0.417519 0.250820 Ga\n0.706572 0.328037 0.080643 Ga\n0.034144 0.887255 0.402468 Ga\n0.129437 0.246067 0.918467 Ga\n0.965856 0.112745 0.597532 Ga\n0.872426 0.518240 0.402289 Ga\n0.127574 0.481760 0.597711 Ga\n0.546120 0.166873 0.747819 Ga\n0.699126 0.582481 0.749180 Ga\n0.870563 0.753933 0.081533 Ga\n0.746673 0.743425 0.237414 S\n0.253327 0.256575 0.762586 S\n0.426632 0.414045 0.603215 S\n0.670931 0.150193 0.088203 S\n0.596104 0.591030 0.918165 S\n0.079638 0.059969 0.910521 S\n0.010684 0.508027 0.764342 S\n0.256106 0.238607 0.263779 S\n0.824852 0.325679 0.918081 S\n0.989316 0.491973 0.235658 S\n0.917053 0.911749 0.569064 S\n0.920362 0.940031 0.089479 S\n0.082947 0.088251 0.430936 S\n0.403896 0.408970 0.081835 S\n0.329069 0.849807 0.911797 S\n0.845436 0.345334 0.433138 S\n0.573368 0.585955 0.396785 S\n0.496520 0.975165 0.736200 S\n0.324697 0.810494 0.397006 S\n0.503480 0.024835 0.263800 S\n0.743894 0.761393 0.736221 S\n0.154564 0.654666 0.566862 S\n0.175148 0.674321 0.081919 S\n0.675303 0.189506 0.602994 S\n",
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"formula_full": "Mn6 Ga12 S24",
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{
"id": "mp-1048255",
"created_at": "2022-09-04T14:43:10.125408Z",
"structure_string": "Mg4 Cr8 O16\n1.0\n2.937229 0.000000 0.000000\n0.000000 8.943157 0.000000\n0.000000 0.000000 10.521448\nMg Cr O\n4 8 16\ndirect\n0.250000 0.737886 0.844430 Mg\n0.750000 0.262114 0.155570 Mg\n0.250000 0.237886 0.655570 Mg\n0.750000 0.762114 0.344430 Mg\n0.750000 0.913131 0.601208 Cr\n0.250000 0.586869 0.101208 Cr\n0.750000 0.413131 0.898792 Cr\n0.250000 0.086869 0.398792 Cr\n0.250000 0.059085 0.882702 Cr\n0.750000 0.940915 0.117298 Cr\n0.250000 0.559085 0.617298 Cr\n0.750000 0.440915 0.382702 Cr\n0.750000 0.409463 0.574967 O\n0.250000 0.590537 0.425033 O\n0.750000 0.909463 0.925033 O\n0.250000 0.090537 0.074967 O\n0.750000 0.529061 0.212893 O\n0.250000 0.470939 0.787107 O\n0.750000 0.029061 0.287107 O\n0.250000 0.970939 0.712893 O\n0.750000 0.124625 0.532774 O\n0.250000 0.875375 0.467226 O\n0.750000 0.624625 0.967226 O\n0.250000 0.375375 0.032774 O\n0.250000 0.296073 0.321182 O\n0.750000 0.703927 0.678818 O\n0.750000 0.203927 0.821182 O\n0.250000 0.796073 0.178818 O\n",
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{
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"structure_string": "Na4 Zn2 Sn10\n1.0\n18.732225 -0.000000 -0.000000\n-0.000000 18.660966 -0.000000\n9.366113 9.330484 32.641176\nNa Zn Sn\n4 2 10\ndirect\n0.406011 0.954778 0.789564 Na\n0.343989 0.994342 0.710436 Na\n0.804424 0.255658 0.789564 Na\n0.945576 0.295222 0.710436 Na\n0.749991 0.249991 0.500017 Zn\n0.000009 0.000009 0.999983 Zn\n0.266693 0.777340 0.130877 Sn\n0.483307 0.158217 0.369123 Sn\n0.602430 0.091783 0.130877 Sn\n0.147570 0.472660 0.369123 Sn\n0.222690 0.397538 0.869052 Sn\n0.527310 0.516590 0.630948 Sn\n0.908258 0.733410 0.869052 Sn\n0.841742 0.852462 0.630948 Sn\n0.249972 0.749972 0.500056 Sn\n0.500028 0.500028 -0.000056 Sn\n",
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"volume": 11410.095631612647,
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"formula_full": "Na4 Zn2 Sn10",
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{
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"structure_string": "Cu2 Ni4 O8\n1.0\n-4.130084 4.130084 0.000000\n4.130084 0.000000 4.130084\n4.130084 4.130084 0.000000\nCu Ni O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.500000 0.250000 Cu\n0.625000 0.250000 0.125000 Ni\n0.625000 0.250000 0.625000 Ni\n0.625000 0.750000 0.625000 Ni\n0.125000 0.750000 0.625000 Ni\n0.846742 0.231161 0.384420 O\n0.384420 0.231161 0.384420 O\n0.865580 0.268839 0.865580 O\n0.865580 0.731161 0.403258 O\n0.403258 0.268839 0.865580 O\n0.865580 0.731161 0.865580 O\n0.384420 0.768839 0.384420 O\n0.384420 0.768839 0.846742 O\n",
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{
"id": "mp-1226535",
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"structure_string": "Ce1 U2 O6\n1.0\n1.925323 -3.334757 0.000000\n1.925323 3.334757 0.000000\n0.000000 0.000000 9.390964\nCe U O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.666309 U\n0.666667 0.333333 0.333691 U\n0.000000 0.000000 0.262587 O\n0.333333 0.666667 0.905174 O\n0.666667 0.333333 0.581759 O\n0.666667 0.333333 0.094826 O\n0.000000 0.000000 0.737413 O\n0.333333 0.666667 0.418241 O\n",
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"structure_string": "Mg14 Al1 Ga1\n1.0\n6.272010 0.000000 0.000000\n-3.136005 5.431720 -0.000000\n-0.000000 -0.000000 10.303427\nMg Al Ga\n14 1 1\ndirect\n0.166750 0.833374 0.125000 Mg\n0.166782 0.833391 0.625000 Mg\n0.666626 0.333250 0.125000 Mg\n0.666609 0.333218 0.625000 Mg\n0.666626 0.833374 0.125000 Mg\n0.666609 0.833391 0.625000 Mg\n0.332205 0.167795 0.374746 Mg\n0.332205 0.167795 0.875254 Mg\n0.332205 0.664411 0.374746 Mg\n0.332205 0.664411 0.875254 Mg\n0.835589 0.167795 0.374746 Mg\n0.835589 0.167795 0.875254 Mg\n0.833333 0.666667 0.374864 Mg\n0.833333 0.666667 0.875136 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Al",
"Ga"
],
"chemical_system": "Al-Ga-Mg",
"density": 2.067185333210748,
"density_atomic": 0.0455820830121188,
"volume": 351.0151125771527,
"volume_molar": 13.211640105167875,
"formula_full": "Mg14 Al1 Ga1",
"formula_reduced": "Mg14AlGa",
"formula_anonymous": "ABC14",
"energy": -29.55835086,
"energy_per_atom": -1.84739692875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.55835086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.963000Z",
"spacegroup": 187
},
{
"id": "mp-1212640",
"created_at": "2022-09-04T14:43:10.186707Z",
"structure_string": "Gd6 In6 O18\n1.0\n3.209744 -5.559439 0.000000\n3.209744 5.559439 0.000000\n0.000000 0.000000 12.454645\nGd In O\n6 6 18\ndirect\n0.666667 0.333333 0.961672 Gd\n0.333333 0.666667 0.461672 Gd\n0.666667 0.333333 0.461672 Gd\n0.333333 0.666667 0.961672 Gd\n0.000000 0.000000 0.997026 Gd\n0.000000 0.000000 0.497026 Gd\n0.666510 0.666510 0.726703 In\n0.000000 0.333490 0.726703 In\n0.333490 0.333490 0.226703 In\n0.000000 0.666510 0.226703 In\n0.333490 0.000000 0.726703 In\n0.666510 0.000000 0.226703 In\n0.692131 0.692131 0.897143 O\n0.000000 0.307869 0.897143 O\n0.307869 0.307869 0.397143 O\n0.000000 0.692131 0.397143 O\n0.307869 0.000000 0.897143 O\n0.692131 0.000000 0.397143 O\n0.640560 0.640560 0.557587 O\n0.000000 0.359440 0.557587 O\n0.359440 0.359440 0.057587 O\n0.000000 0.640560 0.057587 O\n0.359440 0.000000 0.557587 O\n0.640560 0.000000 0.057587 O\n0.000000 0.000000 0.696925 O\n0.000000 0.000000 0.196925 O\n0.666667 0.333333 0.752149 O\n0.333333 0.666667 0.252149 O\n0.666667 0.333333 0.252149 O\n0.333333 0.666667 0.752149 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"In",
"O"
],
"chemical_system": "Gd-In-O",
"density": 7.174265548740584,
"density_atomic": 0.0674929702028283,
"volume": 444.49073599583335,
"volume_molar": 8.922619262276356,
"formula_full": "Gd6 In6 O18",
"formula_reduced": "GdInO3",
"formula_anonymous": "ABC3",
"energy": -278.51626862,
"energy_per_atom": -9.283875620666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -266.15026862,
"band_gap": 1.7714000000000003,
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"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.130000Z",
"spacegroup": 185
}
]
}