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{
"id": "mp-1094308",
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"structure_string": "Sr3 Mg3\n1.0\n2.059845 -9.110419 0.000000\n2.059845 9.110419 0.000000\n0.000000 0.000000 5.954924\nSr Mg\n3 3\ndirect\n0.970713 0.029287 0.000000 Sr\n0.657863 0.342137 0.000000 Sr\n0.804170 0.195830 0.500000 Sr\n0.318779 0.681221 0.000000 Mg\n0.108633 0.891367 0.500000 Mg\n0.473176 0.526824 0.500000 Mg\n",
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{
"id": "mp-1105918",
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"structure_string": "Cs8 O6\n1.0\n-4.658357 -4.658357 4.658357\n-4.658357 4.658357 -4.658357\n4.658357 -4.658357 -4.658357\nCs O\n8 6\ndirect\n0.098896 0.000000 0.500000 Cs\n0.000000 0.500000 0.098896 Cs\n0.500000 0.098896 0.000000 Cs\n0.401104 0.401104 0.401104 Cs\n0.000000 0.500000 0.598896 Cs\n0.598896 0.000000 0.500000 Cs\n0.500000 0.598896 0.000000 Cs\n0.901104 0.901104 0.901104 Cs\n0.375000 0.750000 0.625000 O\n0.125000 0.250000 0.875000 O\n0.750000 0.625000 0.375000 O\n0.250000 0.875000 0.125000 O\n0.625000 0.375000 0.750000 O\n0.875000 0.125000 0.250000 O\n",
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},
{
"id": "mp-1184860",
"created_at": "2022-09-04T14:40:01.996175Z",
"structure_string": "Ho2 Mg4\n1.0\n0.000000 4.255342 4.255342\n4.255342 0.000000 4.255342\n4.255342 4.255342 0.000000\nHo Mg\n2 4\ndirect\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Ho\n0.125000 0.625000 0.125000 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n",
"nsites": 6,
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"formula_full": "Ho2 Mg4",
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"updated_at": "2021-11-28T01:34:52.578000Z",
"spacegroup": 227
},
{
"id": "mp-570025",
"created_at": "2022-09-04T14:39:58.761244Z",
"structure_string": "Mg42 Zn50\n1.0\n7.925861 -12.784967 0.000000\n7.925861 12.784967 0.000000\n-12.697184 0.000000 8.065741\nMg Zn\n42 50\ndirect\n0.750000 0.057197 0.442803 Mg\n0.454945 0.936864 0.358766 Mg\n0.641234 0.545055 0.063136 Mg\n0.181332 0.065291 0.947866 Mg\n0.442803 0.750000 0.057197 Mg\n0.045055 0.141234 0.563136 Mg\n0.250000 0.942803 0.557197 Mg\n0.683823 0.223599 0.451732 Mg\n0.776401 0.548268 0.316177 Mg\n0.947866 0.181332 0.065291 Mg\n0.936864 0.358766 0.454945 Mg\n0.858766 0.436864 0.954945 Mg\n0.681332 0.447866 0.565291 Mg\n0.316177 0.776401 0.548268 Mg\n0.557197 0.250000 0.942803 Mg\n0.954945 0.858766 0.436864 Mg\n0.141234 0.563136 0.045055 Mg\n0.436864 0.954945 0.858766 Mg\n0.951732 0.723599 0.183823 Mg\n0.318668 0.552134 0.434709 Mg\n0.451732 0.683823 0.223599 Mg\n0.358766 0.454945 0.936864 Mg\n0.052134 0.818668 0.934709 Mg\n0.934709 0.052134 0.818668 Mg\n0.723599 0.183823 0.951732 Mg\n0.942803 0.557197 0.250000 Mg\n0.276401 0.816177 0.048268 Mg\n0.223599 0.451732 0.683823 Mg\n0.057197 0.442803 0.750000 Mg\n0.183823 0.951732 0.723599 Mg\n0.434709 0.318668 0.552134 Mg\n0.063136 0.641234 0.545055 Mg\n0.552134 0.434709 0.318668 Mg\n0.565291 0.681332 0.447866 Mg\n0.545055 0.063136 0.641234 Mg\n0.447866 0.565291 0.681332 Mg\n0.548268 0.316177 0.776401 Mg\n0.816177 0.048268 0.276401 Mg\n0.048268 0.276401 0.816177 Mg\n0.563136 0.045055 0.141234 Mg\n0.065291 0.947866 0.181332 Mg\n0.818668 0.934709 0.052134 Mg\n0.310919 0.019151 0.427715 Zn\n0.250000 0.691917 0.808083 Zn\n0.119252 0.763980 0.118977 Zn\n0.736020 0.380748 0.381023 Zn\n0.980849 0.572285 0.689081 Zn\n0.308597 0.372879 0.071467 Zn\n0.689209 0.810791 0.750000 Zn\n0.810919 0.927715 0.519151 Zn\n0.881023 0.880748 0.236020 Zn\n0.480849 0.189081 0.072285 Zn\n0.072285 0.480849 0.189081 Zn\n0.750000 0.689209 0.810791 Zn\n0.372879 0.071467 0.308597 Zn\n0.236020 0.881023 0.880748 Zn\n0.118977 0.119252 0.763980 Zn\n0.750000 0.308083 0.191917 Zn\n0.691917 0.808083 0.250000 Zn\n0.519151 0.810919 0.927715 Zn\n0.191403 0.428533 0.127121 Zn\n0.927715 0.519151 0.810919 Zn\n0.310791 0.189209 0.250000 Zn\n0.127121 0.191403 0.428533 Zn\n0.572285 0.689081 0.980849 Zn\n0.381023 0.736020 0.380748 Zn\n0.810791 0.750000 0.689209 Zn\n0.500000 0.500000 0.500000 Zn\n0.808083 0.250000 0.691917 Zn\n0.571467 0.872879 0.808597 Zn\n0.872879 0.808597 0.571467 Zn\n0.428533 0.127121 0.191403 Zn\n0.250000 0.310791 0.189209 Zn\n0.928533 0.691403 0.627121 Zn\n0.763980 0.118977 0.119252 Zn\n0.308083 0.191917 0.750000 Zn\n0.189209 0.250000 0.310791 Zn\n0.427715 0.310919 0.019151 Zn\n0.000000 0.000000 0.000000 Zn\n0.880748 0.236020 0.881023 Zn\n0.263980 0.619252 0.618977 Zn\n0.627121 0.928533 0.691403 Zn\n0.019151 0.427715 0.310919 Zn\n0.380748 0.381023 0.736020 Zn\n0.691403 0.627121 0.928533 Zn\n0.689081 0.980849 0.572285 Zn\n0.191917 0.750000 0.308083 Zn\n0.189081 0.072285 0.480849 Zn\n0.808597 0.571467 0.872879 Zn\n0.618977 0.263980 0.619252 Zn\n0.619252 0.618977 0.263980 Zn\n0.071467 0.308597 0.372879 Zn\n",
"nsites": 92,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Zn",
"density": 4.3592682568206484,
"density_atomic": 0.056281737525263616,
"volume": 1634.6332584118118,
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"formula_full": "Mg42 Zn50",
"formula_reduced": "Mg21Zn25",
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"spacegroup": 167
},
{
"id": "mp-1186393",
"created_at": "2022-09-04T14:39:58.494482Z",
"structure_string": "Np1 Sc3\n1.0\n-2.252436 2.252436 4.781832\n2.252436 -2.252436 4.781832\n2.252436 2.252436 -4.781832\nNp Sc\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Sc\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n",
"nsites": 4,
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"elements": [
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"density": 6.36324100154623,
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"formula_full": "Np1 Sc3",
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{
"id": "mp-1094472",
"created_at": "2022-09-04T14:39:58.840991Z",
"structure_string": "Mg1 Zr3\n1.0\n-2.226858 2.226858 4.547882\n2.226858 -2.226858 4.547882\n2.226858 2.226858 -4.547882\nMg Zr\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Zr\n0.250000 0.750000 0.500000 Zr\n0.750000 0.250000 0.500000 Zr\n",
"nsites": 4,
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{
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"structure_string": "Ge1 Sb1\n1.0\n0.000000 3.215182 3.215182\n3.215182 0.000000 3.215182\n3.215182 3.215182 0.000000\nGe Sb\n1 1\ndirect\n0.250000 0.250000 0.250000 Ge\n0.000000 0.000000 0.000000 Sb\n",
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{
"id": "mp-1094303",
"created_at": "2022-09-04T14:39:57.896261Z",
"structure_string": "Sr4 Mg2\n1.0\n2.128643 -3.686918 0.000000\n2.128643 3.686918 0.000000\n0.000000 0.000000 17.375829\nSr Mg\n4 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.800080 Sr\n0.333333 0.666667 0.500000 Sr\n0.333333 0.666667 0.199920 Sr\n0.000000 0.000000 0.649510 Mg\n0.000000 0.000000 0.350490 Mg\n",
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{
"id": "mp-1187626",
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"structure_string": "Yb1 Mg3\n1.0\n-2.532608 2.532608 4.030421\n2.532608 -2.532608 4.030421\n2.532608 2.532608 -4.030421\nYb Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n",
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"volume": 103.40614625035,
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"formula_full": "Yb1 Mg3",
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{
"id": "mp-1186856",
"created_at": "2022-09-04T14:39:58.844191Z",
"structure_string": "Pu3 Np1\n1.0\n-2.260818 2.260818 4.471573\n2.260818 -2.260818 4.471573\n2.260818 2.260818 -4.471573\nPu Np\n3 1\ndirect\n0.750000 0.250000 0.500000 Pu\n0.250000 0.750000 0.500000 Pu\n0.500000 0.500000 0.000000 Pu\n0.000000 0.000000 0.000000 Np\n",
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{
"id": "mp-1203031",
"created_at": "2022-09-04T14:39:57.790153Z",
"structure_string": "Sn12 S28\n1.0\n6.640491 11.509641 0.000000\n-6.640491 11.509641 0.000000\n0.000000 5.010397 15.261215\nSn S\n12 28\ndirect\n0.767702 0.445335 0.232401 Sn\n0.445335 0.767702 0.732401 Sn\n0.503145 0.432175 0.235716 Sn\n0.432175 0.503145 0.735716 Sn\n0.192130 0.581364 0.255907 Sn\n0.581364 0.192130 0.755907 Sn\n0.781781 0.169433 0.232467 Sn\n0.169433 0.781781 0.732467 Sn\n0.925704 0.859742 0.255601 Sn\n0.859742 0.925704 0.755601 Sn\n0.913335 0.593052 0.256925 Sn\n0.593052 0.913335 0.756925 Sn\n0.661098 0.326163 0.340954 S\n0.326163 0.661098 0.840954 S\n0.105028 0.761118 0.322946 S\n0.761118 0.105028 0.822946 S\n0.780425 0.784127 0.308091 S\n0.784127 0.780425 0.808091 S\n0.099259 0.450766 0.312699 S\n0.450766 0.099259 0.812699 S\n0.907797 0.266219 0.168360 S\n0.266219 0.907797 0.668360 S\n0.342320 0.481716 0.360444 S\n0.481716 0.342320 0.860444 S\n0.808162 0.479743 0.360454 S\n0.479743 0.808162 0.860454 S\n0.595021 0.243093 0.180687 S\n0.243093 0.595021 0.680687 S\n0.035125 0.701445 0.149086 S\n0.701445 0.035125 0.649086 S\n0.588349 0.566237 0.163408 S\n0.566237 0.588349 0.663408 S\n0.812039 0.011356 0.359865 S\n0.011356 0.812039 0.859865 S\n0.905105 0.016849 0.129133 S\n0.016849 0.905105 0.629133 S\n0.860387 0.572037 0.130704 S\n0.572037 0.860387 0.630704 S\n0.351663 0.520653 0.131652 S\n0.520653 0.351663 0.631652 S\n",
"nsites": 40,
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{
"id": "mp-1806",
"created_at": "2022-09-04T14:39:50.047045Z",
"structure_string": "Rb4 O12\n1.0\n6.176114 0.000000 0.000000\n0.000000 6.656225 0.000000\n0.000000 5.027069 7.486696\nRb O\n4 12\ndirect\n0.743320 0.223470 0.414581 Rb\n0.243320 0.776530 0.085419 Rb\n0.256680 0.776530 0.585419 Rb\n0.756680 0.223470 0.914581 Rb\n0.437411 0.107335 0.202715 O\n0.937411 0.892665 0.297285 O\n0.562589 0.892665 0.797285 O\n0.062589 0.107335 0.702715 O\n0.205809 0.290480 0.599880 O\n0.705809 0.709520 0.900120 O\n0.794191 0.709520 0.400120 O\n0.294191 0.290480 0.099880 O\n0.257136 0.314792 0.442588 O\n0.757136 0.685208 0.057412 O\n0.742864 0.685208 0.557412 O\n0.242864 0.314792 0.942588 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Rb",
"O"
],
"chemical_system": "O-Rb",
"density": 2.8803564579102354,
"density_atomic": 0.051986010023541064,
"volume": 307.77511089530907,
"volume_molar": 11.584156501476006,
"formula_full": "Rb4 O12",
"formula_reduced": "RbO3",
"formula_anonymous": "AB3",
"energy": -73.64063443,
"energy_per_atom": -4.602539651875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.64063443,
"band_gap": 0.8986,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9993257,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.929000Z",
"spacegroup": 14
}
]
}