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{
"id": "mp-1102541",
"created_at": "2022-09-04T14:47:12.825046Z",
"structure_string": "Y2 Si4 Rh6\n1.0\n-2.777897 3.597804 4.819023\n2.777897 -3.597804 4.819023\n2.777897 3.597804 -4.819023\nY Si Rh\n2 4 6\ndirect\n0.250000 0.539511 0.289511 Y\n0.750000 0.460489 0.710489 Y\n0.078953 0.883310 0.804357 Si\n0.921047 0.116690 0.195643 Si\n0.578953 0.774596 0.195643 Si\n0.421047 0.225404 0.804357 Si\n0.714754 0.000000 0.714754 Rh\n0.214754 0.500000 0.714754 Rh\n0.285246 0.000000 0.285246 Rh\n0.785246 0.500000 0.285246 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Co2\n1.0\n1.250392 -2.165742 0.000000\n1.250392 2.165742 0.000000\n0.000000 0.000000 4.033331\nCo\n2\ndirect\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n",
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{
"id": "mp-1044616",
"created_at": "2022-09-04T14:47:12.757491Z",
"structure_string": "Si2 Sb2 Mo13 O28\n1.0\n5.810769 0.113284 1.399870\n1.959287 8.717983 0.477006\n-0.028286 0.063709 12.632442\nSi Sb Mo O\n2 2 13 28\ndirect\n0.211914 0.313436 0.000130 Si\n0.790761 0.684343 0.000760 Si\n0.843672 0.998714 0.308311 Sb\n0.159585 0.000401 0.692741 Sb\n0.893609 0.622410 0.700971 Mo\n0.630818 0.351991 0.144169 Mo\n0.404583 0.377393 0.700208 Mo\n0.104231 0.376583 0.298901 Mo\n0.372799 0.645540 0.855753 Mo\n0.285673 0.999695 0.429953 Mo\n0.229202 0.646368 0.145257 Mo\n0.001206 0.998759 0.999404 Mo\n0.428310 0.999518 0.146331 Mo\n0.772360 0.352548 0.855847 Mo\n0.594420 0.622333 0.299795 Mo\n0.572957 0.998939 0.853585 Mo\n0.716189 0.999159 0.571013 Mo\n0.776150 0.387600 0.268678 O\n0.140085 0.379061 0.428738 O\n0.930434 0.348384 0.999157 O\n0.297423 0.120023 0.999717 O\n0.858041 0.618097 0.571159 O\n0.221716 0.611396 0.732946 O\n0.011597 0.100764 0.571057 O\n0.990311 0.898041 0.430288 O\n0.704505 0.877795 0.999656 O\n0.169274 0.882988 0.127276 O\n0.267968 0.376455 0.108527 O\n0.954608 0.609587 0.264865 O\n0.423172 0.897409 0.570592 O\n0.706619 0.115842 0.125068 O\n0.625465 0.620858 0.108299 O\n0.072642 0.650235 0.000957 O\n0.295900 0.882566 0.872720 O\n0.833221 0.115117 0.871408 O\n0.579295 0.101232 0.430345 O\n0.185194 0.132615 0.281475 O\n0.813495 0.866193 0.719012 O\n0.378014 0.377676 0.893370 O\n0.459479 0.131373 0.717366 O\n0.577568 0.377337 0.572169 O\n0.731935 0.620033 0.893496 O\n0.538729 0.866926 0.282983 O\n0.044892 0.388919 0.735463 O\n0.421005 0.621274 0.427593 O\n",
"nsites": 45,
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"elements": [
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],
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"density": 5.196442196187674,
"density_atomic": 0.07059105122144856,
"volume": 637.4745696707671,
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"formula_full": "Si2 Sb2 Mo13 O28",
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"energy": -375.6329824099999,
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},
{
"id": "mp-1096536",
"created_at": "2022-09-04T14:47:12.888444Z",
"structure_string": "Re1 Si1 Tc2\n1.0\n-4.576217 5.374153 7.564320\n4.576217 -5.374153 7.564320\n4.576217 5.374153 -7.564320\nRe Si Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Si\n0.000000 0.252424 0.252424 Tc\n0.000000 0.747576 0.747576 Tc\n",
"nsites": 4,
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"elements": [
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"density": 0.9155796998002806,
"density_atomic": 0.005375433215183087,
"volume": 744.126071309354,
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"formula_full": "Re1 Si1 Tc2",
"formula_reduced": "ReSiTc2",
"formula_anonymous": "ABC2",
"energy": -23.54710168,
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"spacegroup": 71
},
{
"id": "mp-1028101",
"created_at": "2022-09-04T14:47:12.895637Z",
"structure_string": "K1 Mg14 Mn1\n1.0\n6.480899 -0.010182 0.000000\n-3.249267 5.627896 0.000000\n0.000000 0.000000 10.416141\nK Mg Mn\n1 14 1\ndirect\n0.165060 0.832530 0.125000 K\n0.165824 0.332911 0.625000 Mg\n0.168152 0.834075 0.625000 Mg\n0.661378 0.335343 0.125000 Mg\n0.666542 0.332027 0.625000 Mg\n0.661378 0.826034 0.125000 Mg\n0.666542 0.834514 0.625000 Mg\n0.335535 0.178974 0.380989 Mg\n0.335535 0.178974 0.869011 Mg\n0.335535 0.656562 0.380989 Mg\n0.335535 0.656562 0.869011 Mg\n0.840025 0.170013 0.366287 Mg\n0.840025 0.170013 0.883713 Mg\n0.824470 0.662235 0.387822 Mg\n0.824470 0.662235 0.862178 Mg\n0.173991 0.336995 0.125000 Mn\n",
"nsites": 16,
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"elements": [
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"Mn"
],
"chemical_system": "K-Mg-Mn",
"density": 1.8999895652310281,
"density_atomic": 0.042152751356396845,
"volume": 379.57190183676914,
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"formula_full": "K1 Mg14 Mn1",
"formula_reduced": "KMg14Mn",
"formula_anonymous": "ABC14",
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},
{
"id": "mp-776175",
"created_at": "2022-09-04T14:47:12.740996Z",
"structure_string": "Li4 Ti3 V2 Sn3 O16\n1.0\n3.069500 5.345179 0.000000\n-3.069500 5.345179 0.000000\n0.000000 0.094897 9.913251\nLi Ti V Sn O\n4 3 2 3 16\ndirect\n0.669684 0.669684 0.886198 Li\n0.991350 0.991350 0.995205 Li\n0.992003 0.992003 0.501407 Li\n0.335869 0.335869 0.393981 Li\n0.832454 0.832454 0.216767 Ti\n0.662962 0.167676 0.715281 Ti\n0.167676 0.662962 0.715281 Ti\n0.670571 0.670571 0.491822 V\n0.336983 0.336983 0.985197 V\n0.832973 0.338912 0.215613 Sn\n0.338912 0.832973 0.215613 Sn\n0.169086 0.169086 0.710326 Sn\n0.831460 0.315247 0.603131 O\n0.519423 0.519423 0.341680 O\n0.674810 0.674810 0.099391 O\n0.994368 0.994368 0.319394 O\n0.994214 0.994214 0.812500 O\n0.315247 0.831460 0.603131 O\n0.965344 0.527103 0.335833 O\n0.527103 0.965344 0.335833 O\n0.155797 0.155797 0.095816 O\n0.840860 0.840860 0.610686 O\n0.490561 0.037816 0.831580 O\n0.037816 0.490561 0.831580 O\n0.342388 0.342388 0.602951 O\n0.682429 0.149436 0.107312 O\n0.480989 0.480989 0.826807 O\n0.149436 0.682429 0.107312 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 325.29395244987717,
"volume_molar": 6.996307035821097,
"formula_full": "Li4 Ti3 V2 Sn3 O16",
"formula_reduced": "Li4Ti3V2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -212.84487761,
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"spacegroup": 8
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{
"id": "mp-1079818",
"created_at": "2022-09-04T14:47:26.001713Z",
"structure_string": "Cr4 Te4\n1.0\n4.123281 0.000000 0.000000\n0.000000 6.273270 0.000000\n0.000000 0.000000 7.178488\nCr Te\n4 4\ndirect\n0.750000 0.496952 0.254729 Cr\n0.750000 0.996952 0.245271 Cr\n0.250000 0.503048 0.745271 Cr\n0.250000 0.003048 0.754729 Cr\n0.750000 0.253876 0.916772 Te\n0.750000 0.753876 0.583228 Te\n0.250000 0.746124 0.083228 Te\n0.250000 0.246124 0.416772 Te\n",
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"formula_full": "Cr4 Te4",
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{
"id": "mp-1185033",
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"structure_string": "K1 Ac3\n1.0\n0.000000 4.592685 4.592685\n4.592685 0.000000 4.592685\n4.592685 4.592685 0.000000\nK Ac\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.500000 0.500000 0.500000 Ac\n",
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{
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"created_at": "2022-09-04T14:47:09.961793Z",
"structure_string": "Ba6 Sn10\n1.0\n4.552268 -5.586985 0.000000\n4.552268 5.586985 0.000000\n0.000000 0.000000 11.319273\nBa Sn\n6 10\ndirect\n0.294663 0.705337 0.500000 Ba\n0.705337 0.294663 0.000000 Ba\n0.705337 0.294663 0.500000 Ba\n0.294663 0.705337 0.000000 Ba\n0.850399 0.850399 0.750000 Ba\n0.149601 0.149601 0.250000 Ba\n0.806878 0.806878 0.439642 Sn\n0.193122 0.193122 0.939642 Sn\n0.806878 0.806878 0.060358 Sn\n0.193122 0.193122 0.560358 Sn\n0.403774 0.019779 0.750000 Sn\n0.596226 0.980221 0.250000 Sn\n0.550657 0.550657 0.250000 Sn\n0.449343 0.449343 0.750000 Sn\n0.980221 0.596226 0.250000 Sn\n0.019779 0.403774 0.750000 Sn\n",
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"formula_full": "Ba6 Sn10",
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"energy": -61.62469614,
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{
"id": "mp-772213",
"created_at": "2022-09-04T14:47:12.869395Z",
"structure_string": "La4 Cu1 O8\n1.0\n2.643803 -6.530893 0.000000\n2.643803 6.530893 0.000000\n0.000000 0.000000 5.276717\nLa Cu O\n4 1 8\ndirect\n0.865603 0.134397 0.000000 La\n0.134397 0.865603 0.000000 La\n0.363561 0.636439 0.500000 La\n0.636439 0.363561 0.500000 La\n0.500000 0.500000 0.000000 Cu\n0.318527 0.681473 0.000000 O\n0.681473 0.318527 0.000000 O\n0.254308 0.254308 0.756183 O\n0.745692 0.745692 0.756183 O\n0.814055 0.185945 0.500000 O\n0.185945 0.814055 0.500000 O\n0.254308 0.254308 0.243817 O\n0.745692 0.745692 0.243817 O\n",
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{
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{
"id": "mp-12388",
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"structure_string": "Er3 Al3 Ni1 Ge2\n1.0\n3.446902 -5.970209 0.000000\n3.446902 5.970209 0.000000\n0.000000 0.000000 4.153817\nEr Al Ni Ge\n3 3 1 2\ndirect\n0.595794 0.595794 0.500000 Er\n0.404206 0.000000 0.500000 Er\n0.000000 0.404206 0.500000 Er\n0.000000 0.771395 0.000000 Al\n0.228605 0.228605 0.000000 Al\n0.771395 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n",
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"formula_reduced": "Er3Al3NiGe2",
"formula_anonymous": "AB2C3D3",
"energy": -46.62952922,
"energy_per_atom": -5.181058802222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.62952922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.413000Z",
"spacegroup": 189
}
]
}