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{
"id": "mp-619486",
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"structure_string": "Rb8 Hg4 C16 N16\n1.0\n16.100978 -4.584497 0.000000\n16.100978 4.584497 0.000000\n14.795616 0.000000 7.832551\nRb Hg C N\n8 4 16 16\ndirect\n0.686284 0.813716 0.250000 Rb\n0.750000 0.313716 0.186284 Rb\n0.186284 0.750000 0.313716 Rb\n0.500000 0.500000 0.500000 Rb\n0.813716 0.250000 0.686284 Rb\n0.313716 0.186284 0.750000 Rb\n0.000000 0.000000 0.000000 Rb\n0.250000 0.686284 0.813716 Rb\n0.812231 0.812231 0.812231 Hg\n0.312231 0.312231 0.312231 Hg\n0.687769 0.687769 0.687769 Hg\n0.187769 0.187769 0.187769 Hg\n0.858403 0.858403 0.858403 C\n0.141597 0.141597 0.141597 C\n0.711623 0.053358 0.626237 C\n0.373763 0.288377 0.946642 C\n0.446642 0.788377 0.873763 C\n0.641597 0.641597 0.641597 C\n0.211623 0.126237 0.553358 C\n0.126237 0.553358 0.211623 C\n0.553358 0.211623 0.126237 C\n0.626237 0.711623 0.053358 C\n0.873763 0.446642 0.788377 C\n0.788377 0.873763 0.446642 C\n0.358403 0.358403 0.358403 C\n0.946642 0.373763 0.288377 C\n0.288377 0.946642 0.373763 C\n0.053358 0.626237 0.711623 C\n0.650362 0.182086 0.533183 N\n0.182086 0.533183 0.650362 N\n0.033183 0.682086 0.150362 N\n0.849638 0.966817 0.317914 N\n0.116928 0.116928 0.116928 N\n0.616928 0.616928 0.616928 N\n0.966817 0.317914 0.849638 N\n0.533183 0.650362 0.182086 N\n0.466817 0.349638 0.817914 N\n0.383072 0.383072 0.383072 N\n0.150362 0.033183 0.682086 N\n0.317914 0.849638 0.966817 N\n0.682086 0.150362 0.033183 N\n0.349638 0.817914 0.466817 N\n0.817914 0.466817 0.349638 N\n0.883072 0.883072 0.883072 N\n",
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{
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"created_at": "2022-09-04T14:44:18.504125Z",
"structure_string": "Mo2 W2 S8\n1.0\n1.594829 -2.762325 0.000000\n1.594829 2.762325 0.000000\n0.000000 0.000000 35.792309\nMo W S\n2 2 8\ndirect\n0.333333 0.666667 0.093920 Mo\n0.666667 0.333333 0.906080 Mo\n0.333333 0.666667 0.718192 W\n0.666667 0.333333 0.281808 W\n0.333333 0.666667 0.949805 S\n0.333333 0.666667 0.325755 S\n0.666667 0.333333 0.674245 S\n0.666667 0.333333 0.050195 S\n0.666667 0.333333 0.762129 S\n0.666667 0.333333 0.137660 S\n0.333333 0.666667 0.862340 S\n0.333333 0.666667 0.237871 S\n",
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{
"id": "mp-638100",
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"structure_string": "Ce4 Tl8 P8 S28\n1.0\n6.787218 0.000000 0.000000\n0.000000 9.398714 0.000000\n0.000000 6.773721 19.774913\nCe Tl P S\n4 8 8 28\ndirect\n0.975793 0.338388 0.847801 Ce\n0.475793 0.661612 0.652199 Ce\n0.024207 0.661612 0.152199 Ce\n0.524207 0.338388 0.347801 Ce\n0.491416 0.822405 0.314087 Tl\n0.986335 0.754249 0.490218 Tl\n0.513665 0.754249 0.990218 Tl\n0.008584 0.822405 0.814087 Tl\n0.013665 0.245751 0.509782 Tl\n0.508584 0.177595 0.685913 Tl\n0.991416 0.177595 0.185913 Tl\n0.486335 0.245751 0.009782 Tl\n0.010955 0.431689 0.666068 P\n0.506895 0.032975 0.546939 P\n0.510955 0.568311 0.833932 P\n0.489045 0.431689 0.166068 P\n0.993105 0.032975 0.046939 P\n0.006895 0.967025 0.953061 P\n0.989045 0.568311 0.333932 P\n0.493105 0.967025 0.453061 P\n0.743602 0.925557 0.599427 S\n0.756398 0.925557 0.099427 S\n0.243602 0.074443 0.900573 S\n0.001314 0.777052 0.265168 S\n0.057665 0.587061 0.716730 S\n0.761919 0.475378 0.607199 S\n0.759528 0.053552 0.899684 S\n0.261919 0.524622 0.892801 S\n0.740472 0.053552 0.399684 S\n0.020686 0.742468 0.988526 S\n0.557665 0.412939 0.783270 S\n0.520686 0.257532 0.511474 S\n0.238081 0.524622 0.392801 S\n0.259528 0.946448 0.600316 S\n0.253109 0.451378 0.102092 S\n0.746891 0.548622 0.897908 S\n0.246891 0.451378 0.602092 S\n0.240472 0.946448 0.100316 S\n0.501314 0.222948 0.234832 S\n0.738081 0.475378 0.107199 S\n0.442335 0.587061 0.216730 S\n0.979314 0.257532 0.011474 S\n0.498686 0.777052 0.765168 S\n0.479314 0.742468 0.488526 S\n0.942335 0.412939 0.283270 S\n0.998686 0.222948 0.734832 S\n0.753109 0.548622 0.397908 S\n0.256398 0.074443 0.400573 S\n",
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"spacegroup": 14
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{
"id": "mp-1213895",
"created_at": "2022-09-04T14:43:20.615227Z",
"structure_string": "Ce6 Nb2 Sb10\n1.0\n4.684811 -8.114330 0.000000\n4.684811 8.114330 0.000000\n0.000000 0.000000 6.222027\nCe Nb Sb\n6 2 10\ndirect\n0.619897 0.000000 0.250000 Ce\n0.380103 0.000000 0.750000 Ce\n0.000000 0.619897 0.250000 Ce\n0.000000 0.380103 0.750000 Ce\n0.380103 0.380103 0.250000 Ce\n0.619897 0.619897 0.750000 Ce\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.263194 0.000000 0.250000 Sb\n0.736806 0.000000 0.750000 Sb\n0.000000 0.263194 0.250000 Sb\n0.000000 0.736806 0.750000 Sb\n0.736806 0.736806 0.250000 Sb\n0.263194 0.263194 0.750000 Sb\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.500000 Sb\n",
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"volume": 473.04954354517554,
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"formula_full": "Ce6 Nb2 Sb10",
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{
"id": "mp-1078859",
"created_at": "2022-09-04T14:39:40.716737Z",
"structure_string": "Er6 Mn1 Te2\n1.0\n4.099793 -7.101050 0.000000\n4.099793 7.101050 0.000000\n0.000000 0.000000 4.062312\nEr Mn Te\n6 1 2\ndirect\n0.392390 0.000000 0.500000 Er\n0.000000 0.392390 0.500000 Er\n0.607610 0.607610 0.500000 Er\n0.763333 0.000000 0.000000 Er\n0.000000 0.763333 0.000000 Er\n0.236667 0.236667 0.000000 Er\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.000000 Te\n0.666667 0.333333 0.000000 Te\n",
"nsites": 9,
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{
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"structure_string": "Dy10 Ir4\n1.0\n0.000000 6.476878 0.000000\n0.895722 0.000000 -7.136073\n-7.960994 -3.238439 0.000000\nDy Ir\n10 4\ndirect\n0.791914 0.083748 0.813980 Dy\n0.977934 0.416252 0.186020 Dy\n0.208086 0.916252 0.186020 Dy\n0.022066 0.583748 0.813980 Dy\n0.209685 0.184261 0.560930 Dy\n0.648755 0.315739 0.439070 Dy\n0.790315 0.815739 0.439070 Dy\n0.351245 0.684261 0.560930 Dy\n0.429882 0.250000 0.000000 Dy\n0.570118 0.750000 0.000000 Dy\n0.600491 0.425278 0.777448 Ir\n0.823043 0.074722 0.222552 Ir\n0.399509 0.574722 0.222552 Ir\n0.176957 0.925278 0.777448 Ir\n",
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{
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{
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"structure_string": "Ho12 Os4\n1.0\n6.301451 0.000000 0.000000\n0.000000 7.373791 0.000000\n0.000000 0.000000 9.050266\nHo Os\n12 4\ndirect\n0.332065 0.676185 0.063150 Ho\n0.167935 0.176185 0.436850 Ho\n0.667935 0.323815 0.563150 Ho\n0.832065 0.823815 0.936850 Ho\n0.667935 0.323815 0.936850 Ho\n0.832065 0.823815 0.563150 Ho\n0.332065 0.676185 0.436850 Ho\n0.167935 0.176185 0.063150 Ho\n0.868453 0.539033 0.250000 Ho\n0.631547 0.039033 0.250000 Ho\n0.131547 0.460967 0.750000 Ho\n0.368453 0.960967 0.750000 Ho\n0.040792 0.884037 0.250000 Os\n0.459208 0.384037 0.250000 Os\n0.959208 0.115963 0.750000 Os\n0.540792 0.615963 0.750000 Os\n",
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{
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"structure_string": "Nb2 C4 N2 Cl16\n1.0\n4.063114 -4.632697 0.000000\n4.063114 4.632697 0.000000\n0.000000 0.000000 16.756974\nNb C N Cl\n2 4 2 16\ndirect\n0.594997 0.405003 0.374327 Nb\n0.405003 0.594997 0.874327 Nb\n0.933934 0.066066 0.143696 C\n0.066066 0.933934 0.643696 C\n0.845453 0.154547 0.216265 C\n0.154547 0.845453 0.716265 C\n0.771761 0.228239 0.272412 N\n0.228239 0.771761 0.772412 N\n0.069989 0.290728 0.088555 Cl\n0.930011 0.709272 0.588555 Cl\n0.709272 0.930011 0.088555 Cl\n0.290728 0.069989 0.588555 Cl\n0.444461 0.555539 0.260237 Cl\n0.555539 0.444461 0.760237 Cl\n0.118374 0.881626 0.171974 Cl\n0.881626 0.118374 0.671974 Cl\n0.418571 0.581429 0.469929 Cl\n0.581429 0.418571 0.969929 Cl\n0.331078 0.096453 0.362315 Cl\n0.668922 0.903547 0.862315 Cl\n0.903547 0.668922 0.362315 Cl\n0.096453 0.331078 0.862315 Cl\n0.795646 0.204354 0.460429 Cl\n0.204354 0.795646 0.960429 Cl\n",
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{
"id": "mp-727235",
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"structure_string": "Ca2 N4 Cl4\n1.0\n3.818913 -6.065443 0.000000\n3.818913 6.065443 0.000000\n0.000000 0.000000 5.673940\nCa N Cl\n2 4 4\ndirect\n0.850650 0.649350 0.251743 Ca\n0.350650 0.149350 0.748257 Ca\n0.174461 0.325539 0.456424 N\n0.674461 0.825539 0.543576 N\n0.996262 0.503738 0.907278 N\n0.496262 0.003738 0.092722 N\n0.498126 0.501874 0.000000 Cl\n0.998126 0.001874 0.000000 Cl\n0.709500 0.290500 0.500000 Cl\n0.209500 0.790500 0.500000 Cl\n",
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{
"id": "mp-23472",
"created_at": "2022-09-04T14:48:09.536519Z",
"structure_string": "Re1 Ag2 Cl6\n1.0\n6.326104 -3.368188 0.000000\n6.326104 3.368188 0.000000\n4.532789 0.000000 5.551405\nRe Ag Cl\n1 2 6\ndirect\n0.500000 0.500000 0.500000 Re\n0.765706 0.765706 0.765706 Ag\n0.234294 0.234294 0.234294 Ag\n0.392461 0.152407 0.725191 Cl\n0.152407 0.725191 0.392461 Cl\n0.725191 0.392461 0.152407 Cl\n0.274809 0.607539 0.847593 Cl\n0.847593 0.274809 0.607539 Cl\n0.607539 0.847593 0.274809 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Re",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Re",
"density": 4.314390775990357,
"density_atomic": 0.038043192073025096,
"volume": 236.57320822932573,
"volume_molar": 15.829746222242113,
"formula_full": "Re1 Ag2 Cl6",
"formula_reduced": "Re(AgCl3)2",
"formula_anonymous": "AB2C6",
"energy": -37.720846570000006,
"energy_per_atom": -4.191205174444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.03684657,
"band_gap": 0.8254,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.459000Z",
"spacegroup": 148
},
{
"id": "mp-1183464",
"created_at": "2022-09-04T14:48:28.889659Z",
"structure_string": "Ca2 Zn1 Hg1\n1.0\n0.000000 3.746160 3.746160\n3.746160 0.000000 3.746160\n3.746160 3.746160 0.000000\nCa Zn Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Hg"
],
"chemical_system": "Ca-Hg-Zn",
"density": 5.466769263088977,
"density_atomic": 0.03804267338751751,
"volume": 105.14508166275381,
"volume_molar": 15.829962049869959,
"formula_full": "Ca2 Zn1 Hg1",
"formula_reduced": "Ca2ZnHg",
"formula_anonymous": "ABC2",
"energy": -7.1521313,
"energy_per_atom": -1.788032825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.1521313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.271000Z",
"spacegroup": 225
}
]
}