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{
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{
"id": "mp-1177679",
"created_at": "2022-09-04T14:39:07.843626Z",
"structure_string": "Li6 Fe4 Si4 O16\n1.0\n5.132060 0.000000 0.000000\n0.000000 6.559984 0.000000\n0.000000 0.156140 10.663580\nLi Fe Si O\n6 4 4 16\ndirect\n0.430101 0.883905 0.156459 Li\n0.936646 0.376425 0.336658 Li\n0.527301 0.626406 0.423736 Li\n0.569899 0.883905 0.656459 Li\n0.063354 0.376425 0.836658 Li\n0.472699 0.626406 0.923736 Li\n0.427120 0.369248 0.160356 Fe\n0.936909 0.890750 0.337091 Fe\n0.572880 0.369248 0.660356 Fe\n0.063091 0.890750 0.837091 Fe\n0.931800 0.631983 0.093829 Si\n0.439201 0.135291 0.411692 Si\n0.068200 0.631983 0.593829 Si\n0.560799 0.135291 0.911692 Si\n0.484857 0.124446 0.058638 O\n0.610397 0.634592 0.092758 O\n0.044346 0.829973 0.172876 O\n0.040432 0.427462 0.163196 O\n0.563327 0.929186 0.339795 O\n0.543718 0.349978 0.345947 O\n0.121131 0.122377 0.386249 O\n0.962197 0.651563 0.444824 O\n0.515143 0.124446 0.558638 O\n0.389603 0.634592 0.592758 O\n0.955654 0.829973 0.672876 O\n0.959568 0.427462 0.663196 O\n0.436673 0.929186 0.839795 O\n0.456282 0.349978 0.845947 O\n0.878869 0.122377 0.886249 O\n0.037803 0.651563 0.944824 O\n",
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{
"id": "mp-31014",
"created_at": "2022-09-04T14:39:07.846631Z",
"structure_string": "Zr4 P8 S28\n1.0\n0.000000 7.589246 15.130925\n4.570966 0.000000 15.130925\n4.570966 7.589246 0.000000\nZr P S\n4 8 28\ndirect\n0.888187 0.888187 0.111813 Zr\n0.361813 0.361813 0.138187 Zr\n0.111813 0.111813 0.888187 Zr\n0.138187 0.138187 0.361813 Zr\n0.749474 0.135037 0.870063 P\n0.135037 0.749474 0.245426 P\n0.500526 0.114963 0.379937 P\n0.114963 0.500526 0.004574 P\n0.379937 0.004574 0.500526 P\n0.004574 0.379937 0.114963 P\n0.870063 0.245426 0.749474 P\n0.245426 0.870063 0.135037 P\n0.729673 0.270327 0.729673 S\n0.108719 0.245556 0.644582 S\n0.004444 0.141281 0.248856 S\n0.141281 0.004444 0.605418 S\n0.955525 0.437732 0.358100 S\n0.437732 0.955525 0.248643 S\n0.294475 0.812268 0.891900 S\n0.812268 0.294475 0.001357 S\n0.842387 0.446998 0.091755 S\n0.245556 0.108719 0.001144 S\n0.407613 0.803002 0.158245 S\n0.803002 0.407613 0.631140 S\n0.091755 0.618860 0.842387 S\n0.618860 0.091755 0.446998 S\n0.158245 0.631140 0.407613 S\n0.631140 0.158245 0.803002 S\n0.358100 0.248643 0.955525 S\n0.248643 0.358100 0.437732 S\n0.891900 0.001357 0.294475 S\n0.001357 0.891900 0.812268 S\n0.001144 0.644582 0.245556 S\n0.644582 0.001144 0.108719 S\n0.248856 0.605418 0.004444 S\n0.605418 0.248856 0.141281 S\n0.520327 0.979673 0.520327 S\n0.979673 0.520327 0.979673 S\n0.446998 0.842387 0.618860 S\n0.270327 0.729673 0.270327 S\n",
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"elements": [
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"formula_full": "Zr4 P8 S28",
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"spacegroup": 70
},
{
"id": "mp-1073876",
"created_at": "2022-09-04T14:39:07.853402Z",
"structure_string": "Mg12 Si10\n1.0\n1.984391 15.406664 0.000000\n-1.984391 15.406664 0.000000\n0.000000 0.162456 7.024034\nMg Si\n12 10\ndirect\n0.721089 0.721089 0.950473 Mg\n0.993922 0.993922 0.517323 Mg\n0.565648 0.565648 0.698561 Mg\n0.419354 0.419354 0.329369 Mg\n0.836428 0.836428 0.385966 Mg\n0.158370 0.158370 0.708311 Mg\n0.528466 0.528466 0.207758 Mg\n0.456994 0.456994 0.832913 Mg\n0.276958 0.276958 0.718113 Mg\n0.173616 0.173616 0.223054 Mg\n0.724706 0.724706 0.485222 Mg\n0.272654 0.272654 0.215074 Mg\n0.966046 0.966046 0.143373 Si\n0.019296 0.019296 0.893634 Si\n0.632217 0.632217 0.989577 Si\n0.349726 0.349726 0.016129 Si\n0.908180 0.908180 0.644450 Si\n0.084211 0.084211 0.400703 Si\n0.633763 0.633763 0.432322 Si\n0.361257 0.361257 0.650622 Si\n0.894707 0.894707 0.006827 Si\n0.087930 0.087930 0.046547 Si\n",
"nsites": 22,
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"elements": [
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"density": 2.2135202862829306,
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"volume": 429.4894108745399,
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"formula_full": "Mg12 Si10",
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"spacegroup": 8
},
{
"id": "mp-974774",
"created_at": "2022-09-04T14:39:07.862111Z",
"structure_string": "Rb3 Tc1\n1.0\n-3.082435 3.082435 5.619647\n3.082435 -3.082435 5.619647\n3.082435 3.082435 -5.619647\nRb Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tc\n",
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"elements": [
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"density": 2.7554345213314835,
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"volume": 213.57818031237068,
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"formula_full": "Rb3 Tc1",
"formula_reduced": "Rb3Tc",
"formula_anonymous": "AB3",
"energy": -8.33647051,
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"updated_at": "2021-11-28T01:34:24.739000Z",
"spacegroup": 139
},
{
"id": "mp-1223941",
"created_at": "2022-09-04T14:39:07.866041Z",
"structure_string": "K1 Co2 O4\n1.0\n-1.612424 -2.518611 0.000000\n-1.612424 2.518611 0.000000\n0.000000 0.000000 -12.089650\nK Co O\n1 2 4\ndirect\n0.332883 0.667117 0.750000 K\n0.997906 0.002094 0.496462 Co\n0.997906 0.002094 0.003538 Co\n0.689450 0.310550 0.589085 O\n0.312853 0.687147 0.425844 O\n0.312853 0.687147 0.074156 O\n0.689450 0.310550 0.910915 O\n",
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"elements": [
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],
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"density": 3.7366565871096244,
"density_atomic": 0.0712875955575599,
"volume": 98.19380139351138,
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"formula_full": "K1 Co2 O4",
"formula_reduced": "K(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -42.9263265,
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},
{
"id": "mp-1212440",
"created_at": "2022-09-04T14:39:07.873651Z",
"structure_string": "Ho6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.568300\n-4.404756 -7.629262 0.000000\n-4.404756 7.629262 0.000000\nHo Co Sn\n6 16 8\ndirect\n0.784884 0.475287 0.950574 Ho\n0.784884 0.475287 0.524713 Ho\n0.284884 0.524713 0.049426 Ho\n0.784884 0.049426 0.524713 Ho\n0.284884 0.524713 0.475287 Ho\n0.284884 0.950574 0.475287 Ho\n0.628429 0.666667 0.333333 Co\n0.128429 0.333333 0.666667 Co\n0.754962 0.099007 0.198014 Co\n0.754962 0.099007 0.900993 Co\n0.254962 0.900993 0.801986 Co\n0.754962 0.801986 0.900993 Co\n0.254962 0.900993 0.099007 Co\n0.254962 0.198014 0.099007 Co\n0.941304 0.839603 0.679206 Co\n0.941304 0.839603 0.160397 Co\n0.441304 0.160397 0.320794 Co\n0.941304 0.320794 0.160397 Co\n0.441304 0.160397 0.839603 Co\n0.441304 0.679206 0.839603 Co\n0.996572 0.000000 0.000000 Co\n0.496572 0.000000 0.000000 Co\n0.978686 0.666667 0.333333 Sn\n0.478686 0.333333 0.666667 Sn\n0.572654 0.829053 0.658106 Sn\n0.572654 0.829053 0.170947 Sn\n0.072654 0.170947 0.341894 Sn\n0.572654 0.341894 0.170947 Sn\n0.072654 0.170947 0.829053 Sn\n0.072654 0.658106 0.829053 Sn\n",
"nsites": 30,
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],
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"density": 9.408912784571525,
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"volume": 508.6660116831518,
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"formula_full": "Ho6 Co16 Sn8",
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{
"id": "mp-22879",
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"structure_string": "Pu1 Bi1\n1.0\n0.000000 3.219557 3.219557\n3.219557 0.000000 3.219557\n3.219557 3.219557 0.000000\nPu Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Bi\n",
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"formula_full": "Pu1 Bi1",
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{
"id": "mp-1225811",
"created_at": "2022-09-04T14:39:07.881412Z",
"structure_string": "Cu2 S1\n1.0\n-3.061523 0.130361 -2.736761\n3.061523 -2.736761 0.130361\n-3.061523 -2.736761 0.130361\nCu S\n2 1\ndirect\n0.613399 0.290688 0.095913 Cu\n0.613399 0.709312 0.677289 Cu\n0.941602 0.000000 0.058398 S\n",
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"formula_full": "Cu2 S1",
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"spacegroup": 44
},
{
"id": "mp-1046613",
"created_at": "2022-09-04T14:39:07.892609Z",
"structure_string": "Sr3 Cr2 S2 O5\n1.0\n4.020657 0.000000 0.000000\n0.000000 4.020657 0.000000\n-2.010329 -2.010329 11.382364\nSr Cr S O\n3 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.661419 0.661419 0.322837 Sr\n0.338581 0.338581 0.677163 Sr\n0.084325 0.084325 0.168650 Cr\n0.915675 0.915675 0.831350 Cr\n0.193947 0.193947 0.387893 S\n0.806053 0.806053 0.612107 S\n0.085016 0.585016 0.170033 O\n0.585016 0.085016 0.170033 O\n0.914984 0.414984 0.829967 O\n0.414984 0.914984 0.829967 O\n0.000000 0.000000 0.000000 O\n",
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"volume": 184.00368493249596,
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"formula_full": "Sr3 Cr2 S2 O5",
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"spacegroup": 139
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{
"id": "mp-865951",
"created_at": "2022-09-04T14:39:08.119538Z",
"structure_string": "Ac2 Ir1 Au1\n1.0\n0.000000 3.808107 3.808107\n3.808107 0.000000 3.808107\n3.808107 3.808107 0.000000\nAc Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
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{
"id": "mp-7203",
"created_at": "2022-09-04T14:39:07.870587Z",
"structure_string": "Ce6 Sn26 Rh8\n1.0\n9.783711 0.000000 0.000000\n0.000000 9.783711 0.000000\n0.000000 0.000000 9.783711\nCe Sn Rh\n6 26 8\ndirect\n0.500000 0.000000 0.750000 Ce\n0.000000 0.250000 0.500000 Ce\n0.750000 0.500000 0.000000 Ce\n0.500000 0.000000 0.250000 Ce\n0.000000 0.750000 0.500000 Ce\n0.250000 0.500000 0.000000 Ce\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.651642 0.191717 0.500000 Sn\n0.808283 0.500000 0.651642 Sn\n0.500000 0.348358 0.808283 Sn\n0.348358 0.808283 0.500000 Sn\n0.191717 0.500000 0.348358 Sn\n0.500000 0.651642 0.191717 Sn\n0.651642 0.808283 0.500000 Sn\n0.808283 0.500000 0.348358 Sn\n0.348358 0.191717 0.500000 Sn\n0.191717 0.500000 0.651642 Sn\n0.500000 0.651642 0.808283 Sn\n0.500000 0.348358 0.191717 Sn\n0.151642 0.000000 0.691717 Sn\n0.308283 0.151642 0.000000 Sn\n0.000000 0.308283 0.848358 Sn\n0.848358 0.000000 0.308283 Sn\n0.691717 0.848358 0.000000 Sn\n0.000000 0.691717 0.151642 Sn\n0.151642 0.000000 0.308283 Sn\n0.308283 0.848358 0.000000 Sn\n0.848358 0.000000 0.691717 Sn\n0.691717 0.151642 0.000000 Sn\n0.000000 0.308283 0.151642 Sn\n0.000000 0.691717 0.848358 Sn\n0.750000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"volume_molar": 14.099436566382915,
"formula_full": "Ce6 Sn26 Rh8",
"formula_reduced": "Ce3Sn13Rh4",
"formula_anonymous": "A3B4C13",
"energy": -220.92070427,
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"energy_uncorrected": -220.92070427,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:28.657000Z",
"spacegroup": 223
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
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"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}