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{
"id": "mp-542964",
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{
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{
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"structure_string": "U8 Mn1 S17\n1.0\n6.505597 4.156854 -1.323611\n6.505597 -4.156854 -1.323611\n-0.000567 0.000000 -10.293352\nU Mn S\n8 1 17\ndirect\n0.817968 0.301385 0.298635 U\n0.301385 0.817968 0.298635 U\n0.182032 0.698615 0.701365 U\n0.698615 0.182032 0.701365 U\n0.796580 0.796580 0.456313 U\n0.203420 0.203420 0.543687 U\n0.317663 0.317663 0.016402 U\n0.682337 0.682337 0.983598 U\n0.000000 0.000000 0.000000 Mn\n0.179460 0.566830 0.464874 S\n0.566830 0.179460 0.464874 S\n0.820540 0.433170 0.535126 S\n0.433170 0.820540 0.535126 S\n0.942097 0.327361 0.033923 S\n0.327361 0.942097 0.033923 S\n0.057903 0.672639 0.966077 S\n0.672639 0.057903 0.966077 S\n0.941533 0.941533 0.228070 S\n0.058467 0.058467 0.771930 S\n0.788046 0.788046 0.720143 S\n0.211954 0.211954 0.279857 S\n0.698466 0.698466 0.244584 S\n0.301534 0.301534 0.755416 S\n0.478340 0.478340 0.170037 S\n0.521660 0.521660 0.829963 S\n0.000000 0.000000 0.500000 S\n",
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{
"id": "mp-18100",
"created_at": "2022-09-04T14:39:14.618704Z",
"structure_string": "Na12 Ge4 Se14\n1.0\n5.544523 4.775164 0.000000\n-5.544523 4.775164 0.000000\n0.000000 3.955760 15.588586\nNa Ge Se\n12 4 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.969160 0.263396 0.928654 Na\n0.736604 0.030840 0.571346 Na\n0.030840 0.736604 0.071346 Na\n0.263396 0.969160 0.428654 Na\n0.419787 0.580213 0.750000 Na\n0.580213 0.419787 0.250000 Na\n0.954883 0.508331 0.641287 Na\n0.491669 0.045117 0.858713 Na\n0.045117 0.491669 0.358713 Na\n0.508331 0.954883 0.141287 Na\n0.923982 0.759383 0.860174 Ge\n0.240617 0.076018 0.639826 Ge\n0.076018 0.240617 0.139826 Ge\n0.759383 0.923982 0.360174 Ge\n0.751914 0.496056 0.820170 Se\n0.503944 0.248086 0.679830 Se\n0.248086 0.503944 0.179830 Se\n0.496056 0.751914 0.320170 Se\n0.736711 0.869779 0.971096 Se\n0.130221 0.263289 0.528904 Se\n0.263289 0.130221 0.028904 Se\n0.869779 0.736711 0.471096 Se\n0.210042 0.687693 0.895550 Se\n0.312307 0.789958 0.604450 Se\n0.789958 0.312307 0.104450 Se\n0.687693 0.210042 0.395550 Se\n0.960578 0.039422 0.750000 Se\n0.039422 0.960578 0.250000 Se\n",
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"formula_full": "Na12 Ge4 Se14",
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"spacegroup": 15
},
{
"id": "mp-1190002",
"created_at": "2022-09-04T14:39:08.833465Z",
"structure_string": "Pr4 Co6 Ge10\n1.0\n5.988405 5.687472 0.000000\n-5.988405 5.687472 0.000000\n0.000000 2.975659 5.090613\nPr Co Ge\n4 6 10\ndirect\n0.871192 0.598082 0.765226 Pr\n0.401918 0.128808 0.734774 Pr\n0.128808 0.401918 0.234774 Pr\n0.598082 0.871192 0.265226 Pr\n0.260163 0.536077 0.614304 Co\n0.463923 0.739837 0.885696 Co\n0.739837 0.463923 0.385696 Co\n0.536077 0.260163 0.114304 Co\n0.002634 0.997366 0.750000 Co\n0.997365 0.002635 0.250000 Co\n0.067112 0.257547 0.834842 Ge\n0.742453 0.932888 0.665158 Ge\n0.932888 0.742453 0.165158 Ge\n0.257547 0.067112 0.334842 Ge\n0.222771 0.777229 0.750000 Ge\n0.777229 0.222771 0.250000 Ge\n0.505200 0.494800 0.750000 Ge\n0.494800 0.505200 0.250000 Ge\n0.769074 0.230926 0.750000 Ge\n0.230926 0.769074 0.250000 Ge\n",
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{
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"structure_string": "Mg1 Cd1 Ag2\n1.0\n0.000000 3.364749 3.364749\n3.364749 0.000000 3.364749\n3.364749 3.364749 0.000000\nMg Cd Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
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{
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"structure_string": "Te16 Ru2 Cl4\n1.0\n7.340214 4.671326 0.000000\n-7.340214 4.671326 0.000000\n0.000000 4.234243 9.828234\nTe Ru Cl\n16 2 4\ndirect\n0.784882 0.091280 0.146571 Te\n0.908720 0.215118 0.353429 Te\n0.215118 0.908720 0.853429 Te\n0.091280 0.784882 0.646571 Te\n0.981176 0.756178 0.210911 Te\n0.243822 0.018824 0.289089 Te\n0.018824 0.243822 0.789089 Te\n0.756178 0.981176 0.710911 Te\n0.748629 0.710743 0.471034 Te\n0.289257 0.251371 0.028966 Te\n0.251371 0.289257 0.528966 Te\n0.710743 0.748629 0.971034 Te\n0.509614 0.792183 0.367737 Te\n0.207817 0.490386 0.132263 Te\n0.490386 0.207817 0.632263 Te\n0.792183 0.509614 0.867737 Te\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.592039 0.407961 0.250000 Cl\n0.407961 0.592039 0.750000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
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{
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{
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{
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"structure_string": "Ba2 Gd1 Mo1 O6\n1.0\n6.042211 0.000000 0.000000\n-0.070501 6.053429 0.000000\n-2.981399 -3.025346 4.319797\nBa Gd Mo O\n2 1 1 6\ndirect\n0.253282 0.751691 0.502665 Ba\n0.746718 0.248309 0.497335 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.000000 Mo\n0.723704 0.734774 0.473645 O\n0.276296 0.265226 0.526355 O\n0.758929 0.286926 0.008942 O\n0.241071 0.713074 0.991058 O\n0.713376 0.759968 0.013044 O\n0.286624 0.240032 0.986956 O\n",
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"updated_at": "2021-11-28T01:34:41.636000Z",
"spacegroup": 2
},
{
"id": "mp-28597",
"created_at": "2022-09-04T14:39:15.587166Z",
"structure_string": "Na40 In8 Te32\n1.0\n7.492579 0.000000 0.000000\n0.000000 17.797279 0.000000\n0.000000 0.000000 20.438448\nNa In Te\n40 8 32\ndirect\n0.674872 0.331157 0.003262 Na\n0.000000 0.750000 0.127520 Na\n0.834614 0.085638 0.617616 Na\n0.977223 0.991846 0.234734 Na\n0.326578 0.676821 0.257476 Na\n0.325128 0.168843 0.003262 Na\n0.674872 0.831157 0.996738 Na\n0.665386 0.085638 0.117616 Na\n0.174872 0.668843 0.496738 Na\n0.173422 0.676821 0.757476 Na\n0.165386 0.414362 0.617616 Na\n0.173422 0.176821 0.242524 Na\n0.500000 0.750000 0.627520 Na\n0.165386 0.914362 0.382384 Na\n0.326578 0.176821 0.742524 Na\n0.834614 0.585638 0.382384 Na\n0.334614 0.414362 0.117616 Na\n0.022777 0.008154 0.765266 Na\n0.522777 0.991846 0.734734 Na\n0.522777 0.491846 0.265266 Na\n0.665386 0.585638 0.882384 Na\n0.477223 0.008154 0.265266 Na\n0.000000 0.250000 0.872480 Na\n0.825128 0.331157 0.503262 Na\n0.022777 0.508154 0.234734 Na\n0.500000 0.000000 0.500000 Na\n0.325128 0.668843 0.996738 Na\n0.977223 0.491846 0.765266 Na\n0.334614 0.914362 0.882384 Na\n0.673422 0.323179 0.742524 Na\n0.825128 0.831157 0.496738 Na\n0.673422 0.823179 0.257476 Na\n0.826578 0.823179 0.757476 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.250000 0.372480 Na\n0.826578 0.323179 0.242524 Na\n0.174872 0.168843 0.503262 Na\n0.500000 0.500000 0.500000 Na\n0.477223 0.508154 0.734734 Na\n0.000000 0.500000 0.000000 Na\n0.637061 0.088095 0.878634 In\n0.862939 0.088095 0.378634 In\n0.137061 0.911905 0.621366 In\n0.137061 0.411905 0.378634 In\n0.362939 0.911905 0.121366 In\n0.862939 0.588095 0.621366 In\n0.362939 0.411905 0.878634 In\n0.637061 0.588095 0.121366 In\n0.260960 0.346753 0.258967 Te\n0.775228 0.661452 0.011262 Te\n0.224772 0.838548 0.011262 Te\n0.240047 0.564221 0.874587 Te\n0.759953 0.935779 0.874587 Te\n0.239040 0.846753 0.241033 Te\n0.724772 0.661452 0.511262 Te\n0.758861 0.913316 0.627573 Te\n0.740047 0.435779 0.625413 Te\n0.758861 0.413316 0.372427 Te\n0.240047 0.064221 0.125413 Te\n0.760960 0.653247 0.241033 Te\n0.739040 0.653247 0.741033 Te\n0.239040 0.346753 0.758967 Te\n0.759953 0.435779 0.125413 Te\n0.740047 0.935779 0.374587 Te\n0.275228 0.838548 0.511262 Te\n0.258861 0.586684 0.127573 Te\n0.259953 0.064221 0.625413 Te\n0.259953 0.564221 0.374587 Te\n0.775228 0.161452 0.988738 Te\n0.258861 0.086684 0.872427 Te\n0.724772 0.161452 0.488738 Te\n0.739040 0.153247 0.258967 Te\n0.241139 0.586684 0.627573 Te\n0.241139 0.086684 0.372427 Te\n0.260960 0.846753 0.741033 Te\n0.760960 0.153247 0.758967 Te\n0.741139 0.913316 0.127573 Te\n0.224772 0.338548 0.988738 Te\n0.741139 0.413316 0.872427 Te\n0.275228 0.338548 0.488738 Te\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"In",
"Te"
],
"chemical_system": "In-Na-Te",
"density": 3.607745210456372,
"density_atomic": 0.02935331350865577,
"volume": 2725.416330814217,
"volume_molar": 20.516050967207423,
"formula_full": "Na40 In8 Te32",
"formula_reduced": "Na5InTe4",
"formula_anonymous": "AB4C5",
"energy": -253.40191423,
"energy_per_atom": -3.167523927875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.89791423,
"band_gap": 1.2854,
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"is_magnetic": false,
"total_magnetization": 0.1328968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.605000Z",
"spacegroup": 60
},
{
"id": "mp-559243",
"created_at": "2022-09-04T14:39:18.340736Z",
"structure_string": "Nd2 Ta2 Cl2 O7\n1.0\n1.977426 7.780310 0.000000\n-1.977426 7.780310 0.000000\n0.000000 2.807331 6.361468\nNd Ta Cl O\n2 2 2 7\ndirect\n0.307437 0.307437 0.164446 Nd\n0.692563 0.692563 0.835554 Nd\n0.965244 0.965244 0.799167 Ta\n0.034756 0.034756 0.200833 Ta\n0.678790 0.678790 0.434460 Cl\n0.321210 0.321210 0.565540 Cl\n0.454451 0.454451 0.836875 O\n0.545549 0.545549 0.163125 O\n0.918768 0.918768 0.153139 O\n0.000000 0.000000 0.500000 O\n0.825169 0.825169 0.930982 O\n0.081232 0.081232 0.846861 O\n0.174831 0.174831 0.069018 O\n",
"nsites": 13,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-Ta",
"density": 7.068974004657089,
"density_atomic": 0.06641388230095777,
"volume": 195.74220855046332,
"volume_molar": 9.067593327416658,
"formula_full": "Nd2 Ta2 Cl2 O7",
"formula_reduced": "Nd2Ta2Cl2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -116.27502289,
"energy_per_atom": -8.94423253,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -110.23802289,
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"updated_at": "2021-11-28T01:34:27.252000Z",
"spacegroup": 12
}
]
}