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{
"id": "mp-1213668",
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{
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{
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"structure_string": "Sm2 Sb3 Pd1\n1.0\n15.093568 -0.000000 0.000000\n-0.000000 15.093568 0.000000\n-0.000000 0.000000 35.471372\nSm Sb Pd\n2 3 1\ndirect\n0.500000 0.500000 0.236864 Sm\n0.500000 0.500000 0.763136 Sm\n0.500000 0.500000 0.687339 Sb\n0.500000 0.500000 0.312661 Sb\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.500000 0.500000 Pd\n",
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},
{
"id": "mp-1208620",
"created_at": "2022-09-04T14:47:59.904459Z",
"structure_string": "Zn24 Si2 Ni8\n1.0\n-15.996837 -15.996837 0.000000\n-15.996837 -0.000000 -15.996837\n0.000000 -15.996837 -15.996837\nZn Si Ni\n24 2 8\ndirect\n0.560286 0.560286 0.189989 Zn\n0.689440 0.189989 0.560286 Zn\n0.189989 0.689440 0.560286 Zn\n0.560286 0.189989 0.560286 Zn\n0.060560 0.189714 0.560011 Zn\n0.189714 0.189714 0.560011 Zn\n0.560286 0.560286 0.689440 Zn\n0.189989 0.560286 0.689440 Zn\n0.189714 0.560011 0.189714 Zn\n0.060560 0.560011 0.189714 Zn\n0.689440 0.560286 0.189989 Zn\n0.189714 0.060560 0.189714 Zn\n0.560011 0.060560 0.189714 Zn\n0.560286 0.689440 0.560286 Zn\n0.560011 0.189714 0.060560 Zn\n0.189714 0.189714 0.060560 Zn\n0.189989 0.560286 0.560286 Zn\n0.560286 0.189989 0.689440 Zn\n0.689440 0.560286 0.560286 Zn\n0.560286 0.689440 0.189989 Zn\n0.189714 0.560011 0.060560 Zn\n0.560011 0.189714 0.189714 Zn\n0.189714 0.060560 0.560011 Zn\n0.060560 0.189714 0.189714 Zn\n-0.000000 -0.000000 0.000000 Si\n0.750000 0.750000 0.750000 Si\n0.787865 0.787865 0.787865 Ni\n0.636404 0.787865 0.787865 Ni\n0.787865 0.636404 0.787865 Ni\n0.113596 0.962135 0.962135 Ni\n0.962135 0.962135 0.962135 Ni\n0.787865 0.787865 0.636404 Ni\n0.962135 0.113596 0.962135 Ni\n0.962135 0.962135 0.113596 Ni\n",
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"formula_full": "Zn24 Si2 Ni8",
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{
"id": "mp-1207373",
"created_at": "2022-09-04T14:43:38.108652Z",
"structure_string": "Na1 Sm3 Te6\n1.0\n-6.299278 -10.910669 0.000000\n-5.609007 10.512141 0.000000\n0.000000 0.000000 -64.571729\nNa Sm Te\n1 3 6\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.000000 -0.000000 0.500000 Sm\n0.500000 0.500000 -0.000000 Sm\n0.000000 0.500000 -0.000000 Sm\n0.000000 -0.000000 0.768996 Te\n0.000000 -0.000000 0.231004 Te\n0.737173 0.739857 0.000000 Te\n0.262827 0.260143 -0.000000 Te\n0.997316 0.260143 0.000000 Te\n0.002684 0.739857 -0.000000 Te\n",
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"volume": 8227.53065584048,
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"formula_full": "Na1 Sm3 Te6",
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"energy": -26.916860910000004,
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{
"id": "mp-1080355",
"created_at": "2022-09-04T14:46:38.460626Z",
"structure_string": "Ce24 Se48\n1.0\n-22.736012 0.000000 0.000000\n-11.368006 11.368006 -16.076789\n-11.368006 -11.368006 -16.076789\nCe Se\n24 48\ndirect\n0.918624 0.700422 0.462330 Ce\n0.918624 0.700422 0.918624 Ce\n0.462330 0.700422 0.918624 Ce\n0.700422 0.918624 0.918624 Ce\n0.700422 0.918624 0.462330 Ce\n0.700422 0.462330 0.918624 Ce\n0.462330 0.918624 0.918624 Ce\n0.918624 0.462330 0.918624 Ce\n0.918624 0.918624 0.462330 Ce\n0.918624 0.462330 0.700422 Ce\n0.462330 0.918624 0.700422 Ce\n0.918624 0.918624 0.700422 Ce\n0.081376 0.299578 0.537670 Ce\n0.081376 0.299578 0.081376 Ce\n0.537670 0.299578 0.081376 Ce\n0.299578 0.081376 0.081376 Ce\n0.299578 0.081376 0.537670 Ce\n0.299578 0.537670 0.081376 Ce\n0.537670 0.081376 0.081376 Ce\n0.081376 0.537670 0.081376 Ce\n0.081376 0.081376 0.537670 Ce\n0.081376 0.537670 0.299578 Ce\n0.537670 0.081376 0.299578 Ce\n0.081376 0.081376 0.299578 Ce\n0.000000 0.347969 1.000000 Se\n0.652031 0.347969 1.000000 Se\n-0.000000 0.347969 0.652031 Se\n0.347969 0.000000 0.652031 Se\n0.347969 0.652031 0.000000 Se\n0.347969 0.000000 0.000000 Se\n1.000000 0.652031 0.000000 Se\n1.000000 0.000000 0.652031 Se\n0.652031 0.000000 0.000000 Se\n0.652031 1.000000 0.347969 Se\n0.000000 1.000000 0.347969 Se\n0.000000 0.652031 0.347969 Se\n0.976872 0.782866 0.457397 Se\n0.782866 0.782866 0.976872 Se\n0.457397 0.782866 0.782866 Se\n0.976872 0.782866 0.782866 Se\n0.782866 0.782866 0.457397 Se\n0.457397 0.782866 0.976872 Se\n0.782866 0.976872 0.782866 Se\n0.782866 0.457397 0.976872 Se\n0.782866 0.976872 0.457397 Se\n0.782866 0.457397 0.782866 Se\n0.976872 0.457397 0.782866 Se\n0.457397 0.976872 0.782866 Se\n0.023128 0.217134 0.542603 Se\n0.217134 0.217134 0.023128 Se\n0.542603 0.217134 0.217134 Se\n0.023128 0.217134 0.217134 Se\n0.217134 0.217134 0.542603 Se\n0.542603 0.217134 0.023128 Se\n0.217134 0.023128 0.217134 Se\n0.217134 0.542603 0.023128 Se\n0.217134 0.023128 0.542603 Se\n0.217134 0.542603 0.217134 Se\n0.023128 0.542603 0.217134 Se\n0.542603 0.023128 0.217134 Se\n0.911999 0.588001 0.588001 Se\n0.911999 0.588001 0.911999 Se\n0.588001 0.588001 0.911999 Se\n0.588001 0.911999 0.911999 Se\n0.588001 0.911999 0.588001 Se\n0.911999 0.911999 0.588001 Se\n0.088001 0.411999 0.411999 Se\n0.088001 0.411999 0.088001 Se\n0.411999 0.411999 0.088001 Se\n0.411999 0.088001 0.088001 Se\n0.411999 0.088001 0.411999 Se\n0.088001 0.088001 0.411999 Se\n",
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"formula_full": "Ce24 Se48",
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{
"id": "mp-1207331",
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"structure_string": "Tb2 Se2 I2\n1.0\n12.167791 -0.000000 0.000000\n-0.000000 15.962122 0.000000\n0.000000 0.000000 42.796408\nTb Se I\n2 2 2\ndirect\n0.500000 0.500000 0.113811 Tb\n0.500000 0.500000 0.886189 Tb\n0.500000 0.500000 0.670433 Se\n0.500000 0.500000 0.329567 Se\n0.500000 0.500000 0.049366 I\n0.500000 0.500000 0.950634 I\n",
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{
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{
"id": "mp-1207077",
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"structure_string": "La2 Zn1 Sb3\n1.0\n13.548390 0.000000 -0.000000\n0.000000 13.548390 0.000000\n-0.000000 0.000000 47.453585\nLa Zn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.247313 La\n0.500000 0.500000 0.752687 La\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.695408 Sb\n0.500000 0.500000 0.304592 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
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"structure_string": "Ag8 Te4\n1.0\n14.019176 0.414772 8.191274\n4.998201 13.270844 8.302850\n6.409570 5.034730 54.395364\nAg Te\n8 4\ndirect\n0.699808 0.500069 0.124978 Ag\n0.502698 0.302756 0.375006 Ag\n0.750014 0.749916 0.187531 Ag\n0.697286 0.497362 0.374968 Ag\n0.300989 0.499891 0.625045 Ag\n0.698968 0.499987 0.625033 Ag\n0.517069 0.683181 0.874961 Ag\n0.683214 0.517011 0.874961 Ag\n0.000103 0.000019 0.999918 Te\n0.999891 0.999880 0.250085 Te\n0.000114 0.000089 0.499932 Te\n0.999846 0.999837 0.750082 Te\n",
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{
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"created_at": "2022-09-04T14:45:24.563757Z",
"structure_string": "Tm1 Tl3 Te6\n1.0\n-6.829283 -11.828665 0.000000\n-5.448527 11.031486 0.000000\n0.000000 0.000000 -64.784344\nTm Tl Te\n1 3 6\ndirect\n0.000000 -0.000000 0.000000 Tm\n0.000000 -0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 -0.000000 0.764961 Te\n0.000000 -0.000000 0.235039 Te\n0.768149 0.758396 -0.000000 Te\n0.231851 0.241604 0.000000 Te\n0.009753 0.241604 -0.000000 Te\n0.990247 0.758396 0.000000 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tm",
"Tl",
"Te"
],
"chemical_system": "Te-Tl-Tm",
"density": 0.28379050649098997,
"density_atomic": 0.001104247543790469,
"volume": 9055.94045124496,
"volume_molar": 545.3614811157506,
"formula_full": "Tm1 Tl3 Te6",
"formula_reduced": "Tm(TlTe2)3",
"formula_anonymous": "AB3C6",
"energy": -26.07712901,
"energy_per_atom": -2.607712901,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.54512901,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5040555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.282000Z",
"spacegroup": 65
},
{
"id": "mp-1206823",
"created_at": "2022-09-04T14:48:27.758918Z",
"structure_string": "Pr1 I6\n1.0\n-7.296730 -12.638308 0.000000\n-4.396447 10.963828 0.000000\n0.000000 0.000000 -67.117820\nPr I\n1 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.750009 I\n0.000000 0.000000 0.249991 I\n0.740837 0.759248 -0.000000 I\n0.259163 0.240752 0.000000 I\n0.981590 0.240752 0.000000 I\n0.018410 0.759248 -0.000000 I\n",
"nsites": 7,
"nelements": 2,
"elements": [
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"I"
],
"chemical_system": "I-Pr",
"density": 0.16467787298511544,
"density_atomic": 0.00076933704201895,
"volume": 9098.742966580801,
"volume_molar": 782.7701554829937,
"formula_full": "Pr1 I6",
"formula_reduced": "PrI6",
"formula_anonymous": "AB6",
"energy": -16.85712008,
"energy_per_atom": -2.4081600114285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.58312008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9692681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.900000Z",
"spacegroup": 65
}
]
}