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"results": [
{
"id": "mp-1192405",
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"structure_string": "Hg2 P4 Pd4 O16\n1.0\n0.000000 5.772286 8.045593\n3.541258 0.000000 8.045593\n3.541258 5.772286 0.000000\nHg P Pd O\n2 4 4 16\ndirect\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.955375 0.955375 0.544625 P\n0.544625 0.544625 0.955375 P\n0.294625 0.294625 0.705375 P\n0.705375 0.705375 0.294625 P\n0.125000 0.625000 0.125000 Pd\n0.125000 0.125000 0.625000 Pd\n0.125000 0.125000 0.125000 Pd\n0.625000 0.125000 0.125000 Pd\n0.720049 0.077153 0.777557 O\n0.425242 0.777557 0.077153 O\n0.777557 0.425242 0.720049 O\n0.077153 0.720049 0.425242 O\n0.529951 0.172847 0.472443 O\n0.824758 0.472443 0.172847 O\n0.472443 0.824758 0.529951 O\n0.172847 0.529951 0.824758 O\n0.124919 0.897159 0.598694 O\n0.379228 0.598694 0.897159 O\n0.598694 0.379228 0.124919 O\n0.897159 0.124919 0.379228 O\n0.125081 0.352841 0.651306 O\n0.870772 0.651306 0.352841 O\n0.651306 0.870772 0.125081 O\n0.352841 0.125081 0.870772 O\n",
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{
"id": "mp-27540",
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"structure_string": "Al8 H24 O24\n1.0\n5.112729 0.000000 0.000000\n0.000000 8.750638 0.000000\n0.000000 8.406868 9.688554\nAl H O\n8 24 24\ndirect\n0.475253 0.337182 0.497760 Al\n0.975253 0.662818 0.002240 Al\n0.524747 0.662818 0.502240 Al\n0.024747 0.337182 0.997760 Al\n0.966875 0.169459 0.498166 Al\n0.466875 0.830541 0.001834 Al\n0.033125 0.830541 0.501834 Al\n0.533125 0.169459 0.998166 Al\n0.339646 0.017937 0.294000 H\n0.839646 0.982063 0.206000 H\n0.660354 0.982063 0.706000 H\n0.160354 0.017937 0.794000 H\n0.775939 0.503229 0.291572 H\n0.275939 0.496771 0.208428 H\n0.224061 0.496771 0.708428 H\n0.724061 0.503229 0.791572 H\n0.318710 0.935234 0.611643 H\n0.818710 0.064766 0.888357 H\n0.386598 0.708466 0.293355 H\n0.886598 0.291534 0.206645 H\n0.613402 0.291534 0.706645 H\n0.113402 0.708466 0.793355 H\n0.944544 0.679529 0.397863 H\n0.444544 0.320471 0.102137 H\n0.055456 0.320471 0.602137 H\n0.555456 0.679529 0.897863 H\n0.358946 0.205872 0.375571 H\n0.858946 0.794128 0.124429 H\n0.641054 0.794128 0.624429 H\n0.141054 0.205872 0.875571 H\n0.681290 0.064766 0.388357 H\n0.181290 0.935234 0.111643 H\n0.719521 0.407899 0.893664 O\n0.219521 0.592101 0.606336 O\n0.280479 0.592101 0.106336 O\n0.780479 0.407899 0.393664 O\n0.144948 0.930833 0.895739 O\n0.644948 0.069167 0.604261 O\n0.855052 0.069167 0.104261 O\n0.355052 0.930833 0.395739 O\n0.133674 0.909032 0.607451 O\n0.633674 0.090968 0.892549 O\n0.367025 0.609135 0.394750 O\n0.867025 0.390865 0.105250 O\n0.632975 0.390865 0.605250 O\n0.132975 0.609135 0.894750 O\n0.846884 0.778020 0.395779 O\n0.346884 0.221980 0.104221 O\n0.153116 0.221980 0.604221 O\n0.653116 0.778020 0.895779 O\n0.279628 0.295334 0.387187 O\n0.779628 0.704666 0.112813 O\n0.720372 0.704666 0.612813 O\n0.220372 0.295334 0.887187 O\n0.866326 0.090968 0.392549 O\n0.366326 0.909032 0.107451 O\n",
"nsites": 56,
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"density": 2.3905731900772733,
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"volume": 433.46242458256796,
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"formula_full": "Al8 H24 O24",
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"energy": -344.62192052,
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"spacegroup": 14
},
{
"id": "mp-1216091",
"created_at": "2022-09-04T14:42:06.294605Z",
"structure_string": "Y2 Ga3 Ni1\n1.0\n2.138628 -3.704213 0.000000\n2.138628 3.704213 0.000000\n0.000000 0.000000 7.544618\nY Ga Ni\n2 3 1\ndirect\n0.333333 0.666667 0.771403 Y\n0.333333 0.666667 0.237365 Y\n0.666667 0.333333 0.013034 Ga\n0.666667 0.333333 0.461331 Ga\n0.000000 0.000000 0.543616 Ga\n0.000000 0.000000 0.973251 Ni\n",
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"formula_full": "Y2 Ga3 Ni1",
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"formula_anonymous": "AB2C3",
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},
{
"id": "mp-1073861",
"created_at": "2022-09-04T14:42:06.848405Z",
"structure_string": "Mg6 Si6\n1.0\n5.168651 0.000000 0.000000\n1.173785 5.271743 0.000000\n0.899649 0.953467 8.360011\nMg Si\n6 6\ndirect\n0.571124 0.090325 0.930599 Mg\n0.686013 0.757663 0.275902 Mg\n0.088800 0.026954 0.378032 Mg\n0.501170 0.553301 0.636351 Mg\n0.058426 0.385542 0.077950 Mg\n0.103673 0.204660 0.699407 Mg\n0.919773 0.703082 0.795391 Si\n0.194319 0.506572 0.394270 Si\n0.530726 0.580521 0.973767 Si\n0.115715 0.889445 0.003008 Si\n0.662878 0.015366 0.603857 Si\n0.567433 0.286619 0.231348 Si\n",
"nsites": 12,
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"elements": [
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"density": 2.291472257381159,
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"volume": 227.79190545767045,
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"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
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"spacegroup": 1
},
{
"id": "mp-1077262",
"created_at": "2022-09-04T14:42:06.851551Z",
"structure_string": "Tb1 Cu5\n1.0\n0.000000 3.523297 3.523297\n3.523297 0.000000 3.523297\n3.523297 3.523297 0.000000\nTb Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Cu\n0.623748 0.623748 0.128757 Cu\n0.623748 0.128757 0.623748 Cu\n0.128757 0.623748 0.623748 Cu\n0.623748 0.623748 0.623748 Cu\n",
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"volume": 87.47375254329224,
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"formula_full": "Tb1 Cu5",
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{
"id": "mp-1187726",
"created_at": "2022-09-04T14:42:06.860443Z",
"structure_string": "Th1 In1 Ru2\n1.0\n0.000000 3.399121 3.399121\n3.399121 0.000000 3.399121\n3.399121 3.399121 0.000000\nTh In Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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"density": 11.606157386328432,
"density_atomic": 0.05092489260293589,
"volume": 78.5470483205181,
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"formula_full": "Th1 In1 Ru2",
"formula_reduced": "ThInRu2",
"formula_anonymous": "ABC2",
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{
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"structure_string": "Co4 C2\n1.0\n2.874761 0.000000 0.000000\n0.000000 4.362886 0.000000\n0.000000 0.000000 4.378502\nCo C\n4 2\ndirect\n0.000000 0.740929 0.651360 Co\n0.000000 0.259071 0.348640 Co\n0.500000 0.240929 0.848640 Co\n0.500000 0.759071 0.151360 Co\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n",
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"formula_full": "Co4 C2",
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{
"id": "mp-3552",
"created_at": "2022-09-04T14:42:06.866813Z",
"structure_string": "Li8 Si8 O20\n1.0\n4.854432 0.000000 0.000000\n0.000000 5.727560 0.000000\n0.000000 0.000000 14.793703\nLi Si O\n8 8 20\ndirect\n0.690772 0.598793 0.948641 Li\n0.809228 0.901207 0.448641 Li\n0.809228 0.098793 0.051359 Li\n0.690772 0.401207 0.551359 Li\n0.309228 0.401207 0.051359 Li\n0.190772 0.098793 0.551359 Li\n0.190772 0.901207 0.948641 Li\n0.309228 0.598793 0.448641 Li\n0.694174 0.094087 0.851777 Si\n0.805826 0.405913 0.351777 Si\n0.805826 0.594087 0.148223 Si\n0.694174 0.905913 0.648223 Si\n0.305826 0.905913 0.148223 Si\n0.194174 0.594087 0.648223 Si\n0.194174 0.405913 0.851777 Si\n0.305826 0.094087 0.351777 Si\n0.756154 0.000000 0.750000 O\n0.743846 0.500000 0.250000 O\n0.243846 0.000000 0.250000 O\n0.256154 0.500000 0.750000 O\n0.789363 0.923891 0.931648 O\n0.710637 0.576109 0.431648 O\n0.710637 0.423891 0.068352 O\n0.789363 0.076109 0.568352 O\n0.210637 0.076109 0.068352 O\n0.289363 0.423891 0.568352 O\n0.289363 0.576109 0.931648 O\n0.210637 0.923891 0.431648 O\n0.858909 0.349429 0.861364 O\n0.641091 0.150571 0.361364 O\n0.641091 0.849429 0.138636 O\n0.858909 0.650571 0.638636 O\n0.141091 0.650571 0.138636 O\n0.358909 0.849429 0.638636 O\n0.358909 0.150571 0.861364 O\n0.141091 0.349429 0.361364 O\n",
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"volume": 411.32486597332843,
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"formula_full": "Li8 Si8 O20",
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"energy": -265.98413249,
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"spacegroup": 60
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{
"id": "mp-1223759",
"created_at": "2022-09-04T14:42:06.881173Z",
"structure_string": "K2 Mg1 Zr1 Mo4 O16\n1.0\n2.939690 8.949660 0.000000\n-2.939690 8.949660 0.000000\n0.000000 5.785562 8.390596\nK Mg Zr Mo O\n2 1 1 4 16\ndirect\n0.242069 0.242069 0.749298 K\n0.757931 0.757931 0.250702 K\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Zr\n0.126409 0.126409 0.202605 Mo\n0.623302 0.623302 0.714937 Mo\n0.873591 0.873591 0.797395 Mo\n0.376698 0.376698 0.285063 Mo\n0.244784 0.244784 0.082197 O\n0.742546 0.742546 0.597737 O\n0.755216 0.755216 0.917803 O\n0.257454 0.257454 0.402263 O\n0.341815 0.832029 0.328920 O\n0.837083 0.333723 0.834530 O\n0.832029 0.341815 0.328920 O\n0.333723 0.837083 0.834530 O\n0.087306 0.087306 0.077215 O\n0.584647 0.584647 0.579447 O\n0.658185 0.167971 0.671080 O\n0.162917 0.666277 0.165470 O\n0.167971 0.658185 0.671080 O\n0.666277 0.162917 0.165470 O\n0.912694 0.912694 0.922785 O\n0.415353 0.415353 0.420553 O\n",
"nsites": 24,
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{
"id": "mp-1110931",
"created_at": "2022-09-04T14:42:06.925317Z",
"structure_string": "K2 In2 Br6\n1.0\n0.000000 5.785304 5.785304\n5.785304 0.000000 5.785304\n5.785304 5.785304 0.000000\nK In Br\n2 2 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.764072 0.235928 0.235928 Br\n0.235928 0.235928 0.764072 Br\n0.235928 0.764072 0.764072 Br\n0.235928 0.764072 0.235928 Br\n0.764072 0.235928 0.764072 Br\n0.764072 0.764072 0.235928 Br\n",
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{
"id": "mp-541164",
"created_at": "2022-09-04T14:42:07.042950Z",
"structure_string": "Hg18 As8 O32\n1.0\n6.187385 -8.575068 0.000000\n6.187385 8.575068 0.000000\n-5.696761 0.000000 8.908559\nHg As O\n18 8 32\ndirect\n0.451964 0.402556 0.181369 Hg\n0.402556 0.181369 0.451964 Hg\n0.181369 0.451964 0.402556 Hg\n0.902556 0.951964 0.681369 Hg\n0.951964 0.681369 0.902556 Hg\n0.681369 0.902556 0.951964 Hg\n0.273841 0.196842 0.641034 Hg\n0.196842 0.641034 0.273841 Hg\n0.641034 0.273841 0.196842 Hg\n0.696842 0.773841 0.141034 Hg\n0.773841 0.141034 0.696842 Hg\n0.141034 0.696842 0.773841 Hg\n0.966171 0.351458 0.108513 Hg\n0.351458 0.108513 0.966171 Hg\n0.108513 0.966171 0.351458 Hg\n0.851458 0.466171 0.608513 Hg\n0.466171 0.608513 0.851458 Hg\n0.608513 0.851458 0.466171 Hg\n0.164874 0.382769 0.884855 As\n0.382769 0.884855 0.164874 As\n0.884855 0.164874 0.382769 As\n0.882769 0.664874 0.384855 As\n0.664874 0.384855 0.882769 As\n0.384855 0.882769 0.664874 As\n0.062557 0.062557 0.062557 As\n0.562557 0.562557 0.562557 As\n0.909212 0.096196 0.994078 O\n0.096196 0.994078 0.909212 O\n0.994078 0.909212 0.096196 O\n0.596196 0.409212 0.494078 O\n0.409212 0.494078 0.596196 O\n0.494078 0.596196 0.409212 O\n0.151043 0.209052 0.782431 O\n0.209052 0.782431 0.151043 O\n0.782431 0.151043 0.209052 O\n0.709052 0.651043 0.282431 O\n0.651043 0.282431 0.709052 O\n0.282431 0.709052 0.651043 O\n0.280944 0.463409 0.074554 O\n0.463409 0.074554 0.280944 O\n0.074554 0.280944 0.463409 O\n0.963409 0.780944 0.574554 O\n0.780944 0.574554 0.963409 O\n0.574554 0.963409 0.780944 O\n0.991430 0.361812 0.875031 O\n0.361812 0.875031 0.991430 O\n0.875031 0.991430 0.361812 O\n0.861812 0.491430 0.375031 O\n0.491430 0.375031 0.861812 O\n0.375031 0.861812 0.491430 O\n0.724785 0.310817 0.000375 O\n0.310817 0.000375 0.724785 O\n0.000375 0.724785 0.310817 O\n0.810817 0.224785 0.500375 O\n0.224785 0.500375 0.810817 O\n0.500375 0.810817 0.224785 O\n0.214807 0.214807 0.214807 O\n0.714807 0.714807 0.714807 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Hg",
"As",
"O"
],
"chemical_system": "As-Hg-O",
"density": 8.294505186675014,
"density_atomic": 0.06135441569572088,
"volume": 945.3272326419559,
"volume_molar": 9.815333895226079,
"formula_full": "Hg18 As8 O32",
"formula_reduced": "Hg9(AsO4)4",
"formula_anonymous": "A4B9C16",
"energy": -266.56173205,
"energy_per_atom": -4.595891931896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.57773205,
"band_gap": 1.6808999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.252000Z",
"spacegroup": 161
},
{
"id": "mp-1184690",
"created_at": "2022-09-04T14:42:07.046697Z",
"structure_string": "Ho2 Mg1 Ru1\n1.0\n0.000000 3.538257 3.538257\n3.538257 0.000000 3.538257\n3.538257 3.538257 0.000000\nHo Mg Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"Ru"
],
"chemical_system": "Ho-Mg-Ru",
"density": 8.53271486969234,
"density_atomic": 0.04515042805347135,
"volume": 88.59273704477013,
"volume_molar": 13.337948319931806,
"formula_full": "Ho2 Mg1 Ru1",
"formula_reduced": "Ho2MgRu",
"formula_anonymous": "ABC2",
"energy": -20.89588222,
"energy_per_atom": -5.223970555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.89588222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.680000Z",
"spacegroup": 225
}
]
}