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{
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"results": [
{
"id": "mp-1813181",
"created_at": "2022-09-04T14:42:25.381530Z",
"structure_string": "Ba2 Mg3 Tl2 Ni4 O12\n1.0\n3.719343 0.000000 -0.342488\n-0.031537 3.719209 -0.342488\n0.067717 0.068294 21.102229\nBa Mg Tl Ni O\n2 3 2 4 12\ndirect\n0.152378 0.152378 0.304754 Ba\n0.847622 0.847622 0.695246 Ba\n0.071802 0.071802 0.143605 Mg\n0.928198 0.928198 0.856395 Mg\n0.000000 0.000000 0.000000 Mg\n0.721947 0.721947 0.443894 Tl\n0.278053 0.278053 0.556106 Tl\n0.535315 0.535315 0.070630 Ni\n0.396780 0.396780 0.793559 Ni\n0.603221 0.603221 0.206441 Ni\n0.464685 0.464685 0.929370 Ni\n0.397776 0.897776 0.795552 O\n0.533682 0.033682 0.067364 O\n0.227017 0.227017 0.454035 O\n0.966318 0.466318 0.932636 O\n0.772983 0.772983 0.545965 O\n0.102224 0.602224 0.204448 O\n0.602224 0.102224 0.204448 O\n0.327356 0.327356 0.654713 O\n0.897776 0.397776 0.795552 O\n0.033682 0.533682 0.067364 O\n0.466318 0.966318 0.932636 O\n0.672644 0.672644 0.345287 O\n",
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"volume_molar": 7.6476322237585075,
"formula_full": "Ba2 Mg3 Tl2 Ni4 O12",
"formula_reduced": "Ba2Mg3Tl2(NiO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -133.43996321999998,
"energy_per_atom": -5.801737531304347,
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"spacegroup": 139
},
{
"id": "mp-554774",
"created_at": "2022-09-04T14:42:25.394856Z",
"structure_string": "Rb2 Lu2 S4 O16\n1.0\n5.116759 0.000000 0.000000\n0.000000 7.714790 0.000000\n0.000000 0.819323 8.867401\nRb Lu S O\n2 2 4 16\ndirect\n0.811391 0.750000 0.500000 Rb\n0.188609 0.250000 0.500000 Rb\n0.104629 0.250000 0.000000 Lu\n0.895371 0.750000 0.000000 Lu\n0.679006 0.344899 0.211009 S\n0.320994 0.844899 0.211009 S\n0.320994 0.655101 0.788991 S\n0.679006 0.155101 0.788991 S\n0.593004 0.700678 0.829710 O\n0.317161 0.922744 0.353729 O\n0.795925 0.037909 0.919098 O\n0.204075 0.962091 0.080902 O\n0.682839 0.077256 0.646271 O\n0.851387 0.312435 0.785795 O\n0.682839 0.422744 0.353729 O\n0.148613 0.687565 0.214205 O\n0.406996 0.200678 0.829710 O\n0.204075 0.537909 0.919098 O\n0.795925 0.462091 0.080902 O\n0.406996 0.299322 0.170290 O\n0.851387 0.187565 0.214205 O\n0.148613 0.812435 0.785795 O\n0.593004 0.799322 0.170290 O\n0.317161 0.577256 0.646271 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Lu",
"S",
"O"
],
"chemical_system": "Lu-O-Rb-S",
"density": 4.293780500278138,
"density_atomic": 0.06856394884431868,
"volume": 350.03818193865123,
"volume_molar": 8.783246679204364,
"formula_full": "Rb2 Lu2 S4 O16",
"formula_reduced": "RbLu(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -168.24249473999998,
"energy_per_atom": -7.010103947499999,
"energy_above_hull": null,
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"energy_uncorrected": -157.25049474,
"band_gap": 5.8838,
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"is_magnetic": false,
"total_magnetization": 0.0003031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.158000Z",
"spacegroup": 13
},
{
"id": "mp-726216",
"created_at": "2022-09-04T14:42:25.365203Z",
"structure_string": "Na1 Ir1 N8 O12\n1.0\n0.000000 5.261902 5.261902\n5.261902 0.000000 5.261902\n5.261902 5.261902 0.000000\nNa Ir N O\n1 1 8 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ir\n0.798940 0.798940 0.201060 N\n0.798940 0.201060 0.201060 N\n0.201060 0.798940 0.201060 N\n0.201060 0.201060 0.798940 N\n0.201060 0.798940 0.798940 N\n0.798940 0.201060 0.798940 N\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.640531 0.848722 0.359469 O\n0.848722 0.151278 0.359469 O\n0.151278 0.640531 0.359469 O\n0.359469 0.151278 0.640531 O\n0.151278 0.848722 0.640531 O\n0.848722 0.359469 0.640531 O\n0.151278 0.359469 0.848722 O\n0.640531 0.359469 0.151278 O\n0.848722 0.640531 0.151278 O\n0.359469 0.640531 0.848722 O\n0.359469 0.848722 0.151278 O\n0.640531 0.151278 0.848722 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Ir",
"N",
"O"
],
"chemical_system": "Ir-N-Na-O",
"density": 2.9591705198262868,
"density_atomic": 0.07550303670756686,
"volume": 291.3790088365436,
"volume_molar": 7.976024571467951,
"formula_full": "Na1 Ir1 N8 O12",
"formula_reduced": "NaIr(N2O3)4",
"formula_anonymous": "ABC8D12",
"energy": -140.83505729,
"energy_per_atom": -6.401593513181819,
"energy_above_hull": null,
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"energy_uncorrected": -132.59105729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0012489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.299000Z",
"spacegroup": 202
},
{
"id": "mp-675760",
"created_at": "2022-09-04T14:42:25.371475Z",
"structure_string": "Sm3 Sb14 Te24\n1.0\n8.136257 0.000000 0.000000\n-2.606656 7.962110 0.000000\n-2.567180 -3.637401 21.147405\nSm Sb Te\n3 14 24\ndirect\n0.175459 0.791134 0.967614 Sm\n0.475951 0.847824 0.799557 Sm\n0.541763 0.292048 0.076324 Sm\n0.451960 0.129626 0.601263 Sb\n0.447021 0.400570 0.849210 Sb\n0.776648 0.444194 0.261662 Sb\n0.818433 0.552879 0.741506 Sb\n0.044206 0.126702 0.684156 Sb\n0.832766 0.692164 0.554463 Sb\n0.938579 0.155581 0.915473 Sb\n0.073632 0.512264 0.114801 Sb\n0.154331 0.853111 0.412646 Sb\n0.376597 0.498347 0.385248 Sb\n0.239326 0.065026 0.239472 Sb\n0.317553 0.607540 0.573026 Sb\n0.655203 0.824084 0.041373 Sb\n0.681506 0.913688 0.277520 Sb\n0.187905 0.068580 0.831047 Te\n0.168462 0.572640 0.837882 Te\n0.510036 0.397542 0.509188 Te\n0.429090 0.464609 0.716434 Te\n0.509068 0.872192 0.506977 Te\n0.728097 0.835244 0.680345 Te\n0.552123 0.032731 0.953911 Te\n0.803374 0.780221 0.878878 Te\n0.831486 0.674118 0.166210 Te\n0.706434 0.219373 0.799301 Te\n0.032101 0.539389 0.466306 Te\n0.740821 0.720701 0.373983 Te\n0.852831 0.213318 0.157383 Te\n0.038125 0.154728 0.330348 Te\n0.887798 0.385902 0.627946 Te\n0.084989 0.089539 0.549433 Te\n0.242838 0.864468 0.672855 Te\n0.401500 0.904379 0.112180 Te\n0.115987 0.111676 0.037877 Te\n0.375376 0.513519 0.995614 Te\n0.204138 0.671687 0.299598 Te\n0.411183 0.394250 0.204398 Te\n0.529980 0.156993 0.340262 Te\n0.863657 0.488753 0.997997 Te\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Sm",
"Sb",
"Te"
],
"chemical_system": "Sb-Sm-Te",
"density": 6.324893914296494,
"density_atomic": 0.02992774140384034,
"volume": 1369.9663949494986,
"volume_molar": 20.122269431355207,
"formula_full": "Sm3 Sb14 Te24",
"formula_reduced": "Sm3(Sb7Te12)2",
"formula_anonymous": "A3B14C24",
"energy": -167.51876825,
"energy_per_atom": -4.085823615853658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -157.39076825,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.997000Z",
"spacegroup": 1
},
{
"id": "mp-1227657",
"created_at": "2022-09-04T14:42:25.382706Z",
"structure_string": "Ca6 Mn2 O8\n1.0\n2.363513 -4.739545 -2.372542\n-2.374054 2.374059 -4.764190\n4.752112 4.752096 -0.000013\nCa Mn O\n6 2 8\ndirect\n0.000000 0.500000 0.249999 Ca\n0.999999 0.500000 0.750001 Ca\n0.496751 0.246028 0.374188 Ca\n0.496751 0.246029 0.874189 Ca\n0.503248 0.753972 0.625812 Ca\n0.503248 0.753971 0.125811 Ca\n0.000003 0.999998 0.500003 Mn\n0.000005 0.000005 0.999998 Mn\n0.759130 0.120249 0.689784 O\n0.759132 0.120248 0.189789 O\n0.240869 0.879751 0.310216 O\n0.240867 0.879752 0.810211 O\n0.249821 0.369547 0.562463 O\n0.249824 0.369551 0.062464 O\n0.750178 0.630453 0.437537 O\n0.750175 0.630449 0.937536 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.705699479082339,
"density_atomic": 0.07464573988059241,
"volume": 214.3457888634303,
"volume_molar": 8.067628199055111,
"formula_full": "Ca6 Mn2 O8",
"formula_reduced": "Ca3MnO4",
"formula_anonymous": "AB3C4",
"energy": -117.24777634,
"energy_per_atom": -7.32798602125,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -108.41577634,
"band_gap": 2.908,
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"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.297000Z",
"spacegroup": 12
},
{
"id": "mp-755932",
"created_at": "2022-09-04T14:42:25.395494Z",
"structure_string": "Mn4 Cr4 O16\n1.0\n5.107688 0.000000 0.000000\n0.000000 6.356039 0.000000\n0.000000 0.000000 10.704068\nMn Cr O\n4 4 16\ndirect\n0.964381 0.250000 0.725811 Mn\n0.535619 0.250000 0.225811 Mn\n0.464381 0.750000 0.774189 Mn\n0.035619 0.750000 0.274189 Mn\n0.410532 0.250000 0.904492 Cr\n0.089468 0.250000 0.404492 Cr\n0.910532 0.750000 0.595508 Cr\n0.589468 0.750000 0.095508 Cr\n0.277389 0.041172 0.829639 O\n0.222611 0.041172 0.329639 O\n0.163882 0.250000 0.554933 O\n0.732677 0.250000 0.888102 O\n0.767323 0.250000 0.388102 O\n0.336118 0.250000 0.054933 O\n0.277389 0.458828 0.829639 O\n0.222611 0.458828 0.329639 O\n0.722611 0.541172 0.170361 O\n0.777389 0.541172 0.670361 O\n0.836118 0.750000 0.445067 O\n0.663882 0.750000 0.945067 O\n0.232677 0.750000 0.611898 O\n0.267323 0.750000 0.111898 O\n0.777389 0.958828 0.670361 O\n0.722611 0.958828 0.170361 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cr-Mn-O",
"density": 3.2671723240084503,
"density_atomic": 0.06906395870171898,
"volume": 347.5039724214744,
"volume_molar": 8.719657652421986,
"formula_full": "Mn4 Cr4 O16",
"formula_reduced": "MnCrO4",
"formula_anonymous": "ABC4",
"energy": -198.18088925,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:44.463000Z",
"spacegroup": 62
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{
"id": "mp-22770",
"created_at": "2022-09-04T14:42:25.395386Z",
"structure_string": "K1 Cd1 N3 O6\n1.0\n5.978853 0.000000 0.000000\n0.000000 5.978853 0.000000\n0.000000 0.000000 5.978853\nK Cd N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.708279 O\n0.000000 0.708279 0.500000 O\n0.000000 0.291721 0.500000 O\n0.500000 0.000000 0.291721 O\n0.291721 0.500000 0.000000 O\n0.708279 0.500000 0.000000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"K",
"Cd",
"N",
"O"
],
"chemical_system": "Cd-K-N-O",
"density": 2.2494831307160443,
"density_atomic": 0.05146820926013794,
"volume": 213.72416406411648,
"volume_molar": 11.700699998249481,
"formula_full": "K1 Cd1 N3 O6",
"formula_reduced": "KCd(NO2)3",
"formula_anonymous": "ABC3D6",
"energy": -56.66467293,
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"updated_at": "2021-11-28T01:35:44.352000Z",
"spacegroup": 200
},
{
"id": "mp-22197",
"created_at": "2022-09-04T14:42:25.433069Z",
"structure_string": "U1 Ni4 Sn1\n1.0\n0.000000 3.512208 3.512208\n3.512208 0.000000 3.512208\n3.512208 3.512208 0.000000\nU Ni Sn\n1 4 1\ndirect\n0.000000 0.000000 0.000000 U\n0.624717 0.125850 0.624717 Ni\n0.624717 0.624717 0.624717 Ni\n0.125850 0.624717 0.624717 Ni\n0.624717 0.624717 0.125850 Ni\n0.250000 0.250000 0.250000 Sn\n",
"nsites": 6,
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"elements": [
"U",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-U",
"density": 11.335543620002058,
"density_atomic": 0.06924374866833806,
"volume": 86.65042137938902,
"volume_molar": 8.6970172409999,
"formula_full": "U1 Ni4 Sn1",
"formula_reduced": "UNi4Sn",
"formula_anonymous": "ABC4",
"energy": -39.7472058,
"energy_per_atom": -6.6245343000000005,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:48.010000Z",
"spacegroup": 216
},
{
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{
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{
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