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{
"id": "mp-1104568",
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"structure_string": "Ba9 In4 H1\n1.0\n-7.058727 7.058727 2.986004\n7.058727 -7.058727 2.986004\n7.058727 7.058727 -2.986004\nBa In H\n9 4 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.108539 0.183145 0.291684 Ba\n0.891461 0.816855 0.708316 Ba\n0.183145 0.891461 0.074607 Ba\n0.816855 0.108539 0.925393 Ba\n0.386771 0.125717 0.512488 Ba\n0.613229 0.874283 0.487512 Ba\n0.125717 0.613229 0.738946 Ba\n0.874283 0.386771 0.261054 Ba\n0.400083 0.738514 0.138597 In\n0.599917 0.261486 0.861403 In\n0.738514 0.599917 0.338431 In\n0.261486 0.400083 0.661569 In\n0.000000 0.000000 0.000000 H\n",
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{
"id": "mp-1104569",
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"structure_string": "Yb2 Ga4 S8\n1.0\n3.021038 -5.026626 0.000000\n3.021038 5.026626 0.000000\n0.000000 0.000000 10.091376\nYb Ga S\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Yb\n0.500000 0.500000 0.250000 Yb\n0.769040 0.235425 0.500000 Ga\n0.230960 0.764575 0.500000 Ga\n0.764575 0.230960 0.000000 Ga\n0.235425 0.769040 0.000000 Ga\n0.352931 0.195806 0.500000 S\n0.647069 0.804194 0.500000 S\n0.804194 0.647069 0.000000 S\n0.195806 0.352931 0.000000 S\n0.500000 0.000000 0.826927 S\n0.000000 0.500000 0.673073 S\n0.500000 0.000000 0.173073 S\n0.000000 0.500000 0.326927 S\n",
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"formula_full": "Yb2 Ga4 S8",
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{
"id": "mp-1104570",
"created_at": "2022-09-04T14:46:52.861973Z",
"structure_string": "Yb2 In8 Au4\n1.0\n4.615728 0.000000 0.000000\n0.000000 7.765576 0.000000\n0.000000 2.956327 9.273350\nYb In Au\n2 8 4\ndirect\n0.750000 0.832758 0.788370 Yb\n0.250000 0.167242 0.211630 Yb\n0.250000 0.096480 0.877169 In\n0.750000 0.903520 0.122831 In\n0.250000 0.104745 0.571794 In\n0.750000 0.895255 0.428206 In\n0.250000 0.537600 0.367752 In\n0.750000 0.462400 0.632248 In\n0.250000 0.504680 0.870912 In\n0.750000 0.495320 0.129088 In\n0.250000 0.726876 0.058120 Au\n0.750000 0.273124 0.941880 Au\n0.250000 0.724442 0.580316 Au\n0.750000 0.275558 0.419684 Au\n",
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"elements": [
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},
{
"id": "mp-1104571",
"created_at": "2022-09-04T14:41:36.784383Z",
"structure_string": "Ba6 Re2 N6 O1\n1.0\n6.344212 -4.092884 0.000000\n6.344212 4.092884 0.000000\n3.703742 0.000000 6.578983\nBa Re N O\n6 2 6 1\ndirect\n0.332755 0.183770 0.739619 Ba\n0.183770 0.739619 0.332755 Ba\n0.739619 0.332755 0.183770 Ba\n0.667245 0.816230 0.260381 Ba\n0.816230 0.260381 0.667245 Ba\n0.260381 0.667245 0.816230 Ba\n0.249973 0.249973 0.249973 Re\n0.750027 0.750027 0.750027 Re\n0.232433 0.038767 0.483384 N\n0.038767 0.483384 0.232433 N\n0.483384 0.232433 0.038767 N\n0.767567 0.961233 0.516616 N\n0.961233 0.516616 0.767567 N\n0.516616 0.767567 0.961233 N\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ba6 Re2 N6 O1",
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"spacegroup": 148
},
{
"id": "mp-1104572",
"created_at": "2022-09-04T14:40:39.815758Z",
"structure_string": "Na1 Zn2 Mo2 O10\n1.0\n3.227039 4.688775 0.000000\n-3.227039 4.688775 0.000000\n0.000000 3.455547 6.987472\nNa Zn Mo O\n1 2 2 10\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.076562 0.076562 0.717269 Mo\n0.923438 0.923438 0.282731 Mo\n0.232837 0.232837 0.487859 O\n0.767163 0.767163 0.512141 O\n0.182192 0.728761 0.741741 O\n0.728761 0.182192 0.741741 O\n0.817808 0.271239 0.258259 O\n0.271239 0.817808 0.258259 O\n0.166759 0.166759 0.887695 O\n0.833241 0.833241 0.112305 O\n0.635752 0.635752 0.947131 O\n0.364248 0.364248 0.052869 O\n",
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"density": 3.971117260104638,
"density_atomic": 0.07093777720263728,
"volume": 211.4529181983213,
"volume_molar": 8.489328250020376,
"formula_full": "Na1 Zn2 Mo2 O10",
"formula_reduced": "NaZn2(MoO5)2",
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"energy": -98.75329378,
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{
"id": "mp-1104573",
"created_at": "2022-09-04T14:41:09.627551Z",
"structure_string": "Rb1 Cu2 Se2 O10\n1.0\n-4.904316 -3.122930 0.000000\n4.904316 -3.122930 0.000000\n0.467304 3.122930 7.719032\nRb Cu Se O\n1 2 2 10\ndirect\n0.000000 0.500000 0.500000 Rb\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.797441 0.937251 0.734691 Se\n0.202559 0.062749 0.265309 Se\n0.000607 0.828124 0.828730 O\n0.999393 0.171876 0.171270 O\n0.687949 0.834473 0.522423 O\n0.312051 0.165527 0.477577 O\n0.514102 0.826683 0.793751 O\n0.967068 0.279649 0.793751 O\n0.485898 0.173317 0.206249 O\n0.032932 0.720351 0.206249 O\n0.641053 0.314872 0.955925 O\n0.358947 0.685128 0.044075 O\n",
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"elements": [
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"density": 3.725456566250072,
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"formula_full": "Rb1 Cu2 Se2 O10",
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{
"id": "mp-1104574",
"created_at": "2022-09-04T14:42:02.123727Z",
"structure_string": "Er3 Ga8 Rh3\n1.0\n-2.096617 4.935795 6.108222\n2.096617 -4.935795 6.108222\n2.096617 4.935795 -6.108222\nEr Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Er\n0.172009 0.172009 0.000000 Er\n0.827991 0.827991 0.000000 Er\n0.090366 0.375231 0.715135 Ga\n0.909634 0.624769 0.284865 Ga\n0.660097 0.375231 0.284865 Ga\n0.339903 0.624769 0.715135 Ga\n0.793440 0.165405 0.628035 Ga\n0.206560 0.834595 0.371965 Ga\n0.537370 0.165405 0.371965 Ga\n0.462630 0.834595 0.628035 Ga\n0.000000 0.500000 0.500000 Rh\n0.786332 0.000000 0.786332 Rh\n0.213668 0.000000 0.213668 Rh\n",
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"density": 8.986121000097642,
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{
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"created_at": "2022-09-04T14:42:20.398435Z",
"structure_string": "Y2 Fe8 Si4\n1.0\n7.084654 0.000000 0.000000\n0.000000 7.084654 0.000000\n0.000000 0.000000 3.759930\nY Fe Si\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.585700 0.145667 0.500000 Fe\n0.414300 0.854333 0.500000 Fe\n0.085700 0.354333 0.000000 Fe\n0.914300 0.645667 0.000000 Fe\n0.145667 0.585700 0.500000 Fe\n0.854333 0.414300 0.500000 Fe\n0.354333 0.085700 0.000000 Fe\n0.645667 0.914300 0.000000 Fe\n0.719138 0.719138 0.500000 Si\n0.280862 0.280862 0.500000 Si\n0.219138 0.780862 0.000000 Si\n0.780862 0.219138 0.000000 Si\n",
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{
"id": "mp-1104577",
"created_at": "2022-09-04T14:42:46.036695Z",
"structure_string": "Mo6 S8\n1.0\n6.378880 0.000000 0.000000\n-1.596689 6.464796 0.000000\n-3.172508 -2.516546 5.555660\nMo S\n6 8\ndirect\n0.714837 0.998804 0.496644 Mo\n0.285163 0.001196 0.503356 Mo\n0.548662 0.517042 0.820394 Mo\n0.451338 0.482958 0.179606 Mo\n0.023403 0.513496 0.808841 Mo\n0.976597 0.486504 0.191159 Mo\n0.469024 0.786298 0.053033 S\n0.530976 0.213702 0.946967 S\n0.945889 0.732140 0.527183 S\n0.054111 0.267860 0.472817 S\n0.015155 0.205392 0.934762 S\n0.984845 0.794608 0.065238 S\n0.555499 0.287803 0.469362 S\n0.444501 0.712197 0.530638 S\n",
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{
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"created_at": "2022-09-04T14:48:17.962190Z",
"structure_string": "Ce4 H10\n1.0\n-2.716247 2.716247 5.494738\n2.716247 -2.716247 5.494738\n2.716247 2.716247 -5.494738\nCe H\n4 10\ndirect\n0.506496 0.006496 0.500000 Ce\n0.756496 0.756496 0.000000 Ce\n0.993504 0.493504 0.500000 Ce\n0.243504 0.243504 0.000000 Ce\n0.375000 0.395196 0.520196 H\n0.875000 0.854804 0.479804 H\n0.604804 0.125000 0.979804 H\n0.145196 0.625000 0.020196 H\n0.375000 0.854804 0.979804 H\n0.875000 0.395196 0.020196 H\n0.604804 0.625000 0.479804 H\n0.145196 0.125000 0.520196 H\n0.750000 0.250000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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{
"id": "mp-1104580",
"created_at": "2022-09-04T14:44:29.408367Z",
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{
"id": "mp-1104583",
"created_at": "2022-09-04T14:42:12.367443Z",
"structure_string": "Pt1 S2 N4 O8\n1.0\n3.877757 5.397517 0.000000\n-3.877757 5.397517 0.000000\n0.000000 2.162372 5.680831\nPt S N O\n1 2 4 8\ndirect\n0.000000 0.000000 0.000000 Pt\n0.703903 0.703903 0.363773 S\n0.296097 0.296097 0.636227 S\n0.738425 0.261575 0.000000 N\n0.261575 0.738425 0.000000 N\n0.867821 0.867821 0.825510 N\n0.132179 0.132179 0.174490 N\n0.521172 0.832690 0.250682 O\n0.478828 0.167310 0.749318 O\n0.167310 0.478828 0.749318 O\n0.832690 0.521172 0.250682 O\n0.857568 0.857568 0.323717 O\n0.142432 0.142432 0.676283 O\n0.640034 0.640034 0.619063 O\n0.359966 0.359966 0.380937 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Pt",
"S",
"N",
"O"
],
"chemical_system": "N-O-Pt-S",
"density": 3.095049860523359,
"density_atomic": 0.06307754534513628,
"volume": 237.80253207263723,
"volume_molar": 9.547202141505574,
"formula_full": "Pt1 S2 N4 O8",
"formula_reduced": "PtS2(NO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -83.55456774,
"energy_per_atom": -5.570304515999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.05856774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.377000Z",
"spacegroup": 12
}
]
}