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{
"id": "mp-1073903",
"created_at": "2022-09-04T14:48:08.600238Z",
"structure_string": "Mg12 Si10\n1.0\n4.192658 0.000000 0.000000\n-0.059827 7.075245 0.000000\n-0.019690 -1.994570 14.198369\nMg Si\n12 10\ndirect\n0.407663 0.614483 0.050294 Mg\n0.425702 0.233009 0.455802 Mg\n0.907919 0.708883 0.711938 Mg\n0.414920 0.032494 0.219280 Mg\n0.419547 0.536495 0.290816 Mg\n0.395967 0.459215 0.802819 Mg\n0.937889 0.986122 0.550553 Mg\n0.916675 0.549754 0.480743 Mg\n0.912149 0.357071 0.154021 Mg\n0.415588 0.923974 0.877422 Mg\n0.905996 0.307909 0.940122 Mg\n0.910637 0.948802 0.046737 Mg\n0.418867 0.836151 0.425966 Si\n0.416372 0.720703 0.581444 Si\n0.907915 0.667169 0.901660 Si\n0.907154 0.740397 0.189355 Si\n0.919283 0.267698 0.329709 Si\n0.734224 0.321766 0.644414 Si\n0.951432 0.130833 0.765145 Si\n0.917930 0.925074 0.345804 Si\n0.412293 0.204031 0.045694 Si\n0.447410 0.024274 0.686738 Si\n",
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{
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"spacegroup": 160
},
{
"id": "mp-971744",
"created_at": "2022-09-04T14:48:08.613305Z",
"structure_string": "Zn1 Co3\n1.0\n0.000000 2.844629 2.844629\n2.844629 0.000000 2.844629\n2.844629 2.844629 0.000000\nZn Co\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Co\n",
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"formula_full": "Zn1 Co3",
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"spacegroup": 225
},
{
"id": "mp-1114134",
"created_at": "2022-09-04T14:48:08.867949Z",
"structure_string": "Rb2 In1 As1 I6\n1.0\n0.000000 6.083502 6.083502\n6.083502 0.000000 6.083502\n6.083502 6.083502 0.000000\nRb In As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 As\n0.761277 0.238723 0.238723 I\n0.238723 0.238723 0.761277 I\n0.238723 0.761277 0.761277 I\n0.238723 0.761277 0.238723 I\n0.761277 0.238723 0.761277 I\n0.761277 0.761277 0.238723 I\n",
"nsites": 10,
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"elements": [
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"density": 4.137999944300546,
"density_atomic": 0.022207979037469103,
"volume": 450.28860947356304,
"volume_molar": 27.117013888744662,
"formula_full": "Rb2 In1 As1 I6",
"formula_reduced": "Rb2InAsI6",
"formula_anonymous": "ABC2D6",
"energy": -28.43275538,
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"updated_at": "2021-11-28T01:38:24.965000Z",
"spacegroup": 225
},
{
"id": "mp-1016274",
"created_at": "2022-09-04T14:48:08.728636Z",
"structure_string": "Li1 Mg7\n1.0\n3.165972 -5.483624 0.000000\n3.165972 5.483624 0.000000\n0.000000 0.000000 5.203575\nLi Mg\n1 7\ndirect\n0.666667 0.333333 0.500000 Li\n0.166572 0.333143 0.500000 Mg\n0.666857 0.833428 0.500000 Mg\n0.166572 0.833428 0.500000 Mg\n0.832653 0.167347 0.000000 Mg\n0.334693 0.167347 0.000000 Mg\n0.832653 0.665307 0.000000 Mg\n0.333333 0.666667 0.000000 Mg\n",
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"elements": [
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"density": 1.6274297403539022,
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"volume": 180.67853159259525,
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"formula_full": "Li1 Mg7",
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"formula_anonymous": "AB7",
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"updated_at": "2021-11-28T01:38:28.710000Z",
"spacegroup": 187
},
{
"id": "mp-754236",
"created_at": "2022-09-04T14:48:08.836490Z",
"structure_string": "Y4 Ge2 O10\n1.0\n2.602038 5.876503 0.000000\n-2.602038 5.876503 0.000000\n0.000000 2.904389 6.752464\nY Ge O\n4 2 10\ndirect\n0.377731 0.327411 0.785569 Y\n0.327411 0.377731 0.285569 Y\n0.672589 0.622269 0.714431 Y\n0.622269 0.672589 0.214431 Y\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.218378 0.622641 0.974613 O\n0.622641 0.218378 0.474613 O\n0.005626 0.669360 0.626925 O\n0.330640 0.994374 0.873075 O\n0.669360 0.005626 0.126925 O\n0.994374 0.330640 0.373075 O\n0.377359 0.781622 0.525387 O\n0.843862 0.156138 0.750000 O\n0.781622 0.377359 0.025387 O\n0.156138 0.843862 0.250000 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ge-O-Y",
"density": 5.314449331326218,
"density_atomic": 0.07748098133524357,
"volume": 206.5022890039484,
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"formula_full": "Y4 Ge2 O10",
"formula_reduced": "Y2GeO5",
"formula_anonymous": "AB2C5",
"energy": -136.17706244,
"energy_per_atom": -8.5110664025,
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{
"id": "mp-780164",
"created_at": "2022-09-04T14:48:08.616819Z",
"structure_string": "Na12 Co4 C8 S2 O32\n1.0\n0.000000 6.990956 6.990956\n6.990956 0.000000 6.990956\n6.990956 6.990956 0.000000\nNa Co C S O\n12 4 8 2 32\ndirect\n0.284363 0.715637 0.284363 Na\n0.715637 0.284363 0.284363 Na\n0.715637 0.715637 0.284363 Na\n0.534363 0.965637 0.534363 Na\n0.284363 0.284363 0.715637 Na\n0.284363 0.715637 0.715637 Na\n0.965637 0.965637 0.534363 Na\n0.965637 0.534363 0.534363 Na\n0.715637 0.284363 0.715637 Na\n0.534363 0.965637 0.965637 Na\n0.534363 0.534363 0.965637 Na\n0.965637 0.534363 0.965637 Na\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.905778 0.905778 0.282665 C\n0.344222 0.967335 0.344222 C\n0.344222 0.344222 0.344222 C\n0.967335 0.344222 0.344222 C\n0.282665 0.905778 0.905778 C\n0.905778 0.282665 0.905778 C\n0.905778 0.905778 0.905778 C\n0.344222 0.344222 0.967335 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.024869 0.926533 0.284548 O\n0.926533 0.764050 0.284548 O\n0.764050 0.024869 0.284548 O\n0.485950 0.323467 0.225131 O\n0.935535 0.688155 0.688155 O\n0.485950 0.965452 0.323467 O\n0.323467 0.965452 0.225131 O\n0.688155 0.935535 0.688155 O\n0.688155 0.688155 0.688155 O\n0.225131 0.485950 0.323467 O\n0.323467 0.225131 0.485950 O\n0.688155 0.688155 0.935535 O\n0.965452 0.485950 0.225131 O\n0.225131 0.965452 0.485950 O\n0.965452 0.225131 0.323467 O\n0.284548 0.926533 0.764050 O\n0.965452 0.323467 0.485950 O\n0.284548 0.024869 0.926533 O\n0.024869 0.284548 0.764050 O\n0.284548 0.764050 0.024869 O\n0.561845 0.561845 0.314465 O\n0.926533 0.024869 0.764050 O\n0.024869 0.764050 0.926533 O\n0.561845 0.561845 0.561845 O\n0.561845 0.314465 0.561845 O\n0.926533 0.284548 0.024869 O\n0.764050 0.284548 0.926533 O\n0.314465 0.561845 0.561845 O\n0.764050 0.926533 0.024869 O\n0.485950 0.225131 0.965452 O\n0.323467 0.485950 0.965452 O\n0.225131 0.323467 0.965452 O\n",
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"formula_reduced": "Na6Co2C4SO16",
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"energy": -399.66224849,
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{
"id": "mp-1213335",
"created_at": "2022-09-04T14:48:08.617809Z",
"structure_string": "Cs2 Y2 W4 O16\n1.0\n5.378848 5.514625 0.000000\n-5.378848 5.514625 0.000000\n0.000000 4.871652 5.796643\nCs Y W O\n2 2 4 16\ndirect\n0.197895 0.802105 0.750000 Cs\n0.802105 0.197895 0.250000 Cs\n0.777368 0.222632 0.750000 Y\n0.222632 0.777368 0.250000 Y\n0.698131 0.686287 0.785572 W\n0.301869 0.313713 0.214428 W\n0.313713 0.301869 0.714428 W\n0.686287 0.698131 0.285572 W\n0.621400 0.746265 0.566511 O\n0.378600 0.253735 0.433489 O\n0.253735 0.378600 0.933489 O\n0.746265 0.621400 0.066511 O\n0.368916 0.060606 0.874002 O\n0.631084 0.939394 0.125998 O\n0.939394 0.631084 0.625998 O\n0.060606 0.368916 0.374002 O\n0.591933 0.372785 0.963767 O\n0.408067 0.627215 0.036233 O\n0.627215 0.408067 0.536233 O\n0.372785 0.591933 0.463767 O\n0.776634 0.949058 0.702530 O\n0.223366 0.050942 0.297470 O\n0.050942 0.223366 0.797470 O\n0.949058 0.776634 0.202530 O\n",
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{
"id": "mp-1218879",
"created_at": "2022-09-04T14:48:08.622464Z",
"structure_string": "Sr4 Al4 Si2 O14\n1.0\n7.912567 0.000000 0.000000\n0.000000 5.327881 0.000000\n0.000000 0.009029 7.927193\nSr Al Si O\n4 4 2 14\ndirect\n0.840054 0.513110 0.078343 Sr\n0.340054 0.486890 0.921657 Sr\n0.164703 0.509759 0.402152 Sr\n0.664703 0.490241 0.597848 Sr\n0.499867 0.999945 0.250040 Al\n0.999867 0.000055 0.749960 Al\n0.642114 0.966221 0.892245 Al\n0.142114 0.033779 0.107755 Al\n0.358422 0.960016 0.608016 Si\n0.858422 0.039984 0.391984 Si\n0.992664 0.162230 0.254523 O\n0.492664 0.837770 0.745477 O\n0.641153 0.290603 0.887253 O\n0.141153 0.709397 0.112747 O\n0.358103 0.263383 0.604415 O\n0.858103 0.736617 0.395585 O\n0.582723 0.814923 0.085037 O\n0.082723 0.185077 0.914963 O\n0.413756 0.825677 0.426089 O\n0.913756 0.174323 0.573911 O\n0.673889 0.171343 0.341547 O\n0.173889 0.828657 0.658453 O\n0.332550 0.188142 0.173282 O\n0.832550 0.811858 0.826718 O\n",
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"volume": 334.188382664006,
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"formula_full": "Sr4 Al4 Si2 O14",
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{
"id": "mp-1222990",
"created_at": "2022-09-04T14:48:08.628390Z",
"structure_string": "La4 Mg1\n1.0\n-2.694409 -1.906910 1.906910\n-2.694409 1.906910 -1.906910\n2.694409 -8.427043 -8.427043\nLa Mg\n4 1\ndirect\n0.588415 0.588415 0.176830 La\n0.193867 0.193867 0.387734 La\n0.806133 0.806133 0.612266 La\n0.411585 0.411585 0.823170 La\n0.000000 0.000000 0.000000 Mg\n",
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{
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"created_at": "2022-09-04T14:48:08.630013Z",
"structure_string": "Mn4 Fe8 Si1 Ge3\n1.0\n13.199073 -2.010355 0.000000\n13.199073 2.010355 0.000000\n12.892875 0.000000 3.468547\nMn Fe Si Ge\n4 8 1 3\ndirect\n0.624369 0.624369 0.624369 Mn\n0.375631 0.375631 0.375631 Mn\n0.874686 0.874686 0.874686 Mn\n0.125314 0.125314 0.125314 Mn\n0.937284 0.937284 0.937284 Fe\n0.687137 0.687137 0.687137 Fe\n0.186103 0.186103 0.186103 Fe\n0.439166 0.439166 0.439166 Fe\n0.560834 0.560834 0.560834 Fe\n0.312863 0.312863 0.312863 Fe\n0.813897 0.813897 0.813897 Fe\n0.062716 0.062716 0.062716 Fe\n0.500000 0.500000 0.500000 Si\n0.750391 0.750391 0.750391 Ge\n0.000000 0.000000 0.000000 Ge\n0.249609 0.249609 0.249609 Ge\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "Mn4 Fe8 Si1 Ge3",
"formula_reduced": "Mn4Fe8SiGe3",
"formula_anonymous": "AB3C4D8",
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"updated_at": "2021-11-28T01:38:28.726000Z",
"spacegroup": 166
},
{
"id": "mp-1219822",
"created_at": "2022-09-04T14:48:08.635584Z",
"structure_string": "Ni7 Sn8\n1.0\n0.000000 4.088433 0.000000\n0.026923 0.000000 5.257998\n12.250452 0.000000 2.287320\nNi Sn\n7 8\ndirect\n0.500000 0.372267 0.291013 Ni\n0.000000 0.873419 0.785676 Ni\n0.000000 0.126581 0.214324 Ni\n0.500000 0.627733 0.708987 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.857607 0.331830 Sn\n0.000000 0.353500 0.816711 Sn\n0.000000 0.646500 0.183289 Sn\n0.500000 0.142393 0.668170 Sn\n0.500000 0.220698 0.079613 Sn\n0.000000 0.742496 0.569661 Sn\n0.000000 0.257504 0.430339 Sn\n0.500000 0.779302 0.920387 Sn\n",
"nsites": 15,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Ni-Sn",
"density": 8.587058499745128,
"density_atomic": 0.05701344025891564,
"volume": 263.09585830780196,
"volume_molar": 10.562668614017326,
"formula_full": "Ni7 Sn8",
"formula_reduced": "Ni7Sn8",
"formula_anonymous": "A7B8",
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"updated_at": "2021-11-28T01:38:26.245000Z",
"spacegroup": 10
}
]
}