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{
"id": "mp-13196",
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"structure_string": "Sm4 Sb4 O16\n1.0\n5.496465 0.000000 0.000000\n0.000000 7.675580 0.000000\n0.000000 1.289521 7.626985\nSm Sb O\n4 4 16\ndirect\n0.274909 0.105317 0.146939 Sm\n0.774909 0.394683 0.853061 Sm\n0.725091 0.894683 0.853061 Sm\n0.225091 0.605317 0.146939 Sm\n0.768229 0.304247 0.336883 Sb\n0.268229 0.195753 0.663117 Sb\n0.231771 0.695753 0.663117 Sb\n0.731771 0.804247 0.336883 Sb\n0.977327 0.326345 0.117834 O\n0.477327 0.173655 0.882166 O\n0.022673 0.673655 0.882166 O\n0.522673 0.826345 0.117834 O\n0.629357 0.058370 0.330036 O\n0.129357 0.441630 0.669964 O\n0.370643 0.941630 0.669964 O\n0.870643 0.558370 0.330036 O\n0.002950 0.874737 0.174465 O\n0.502950 0.625263 0.825535 O\n0.997050 0.125263 0.825535 O\n0.497050 0.374737 0.174465 O\n0.908180 0.802588 0.564314 O\n0.408180 0.697412 0.435686 O\n0.091820 0.197412 0.435686 O\n0.591820 0.302588 0.564314 O\n",
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{
"id": "mp-1191139",
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"structure_string": "Sm6 Sb2 O14\n1.0\n3.814753 -5.409350 0.000000\n3.814753 5.409350 0.000000\n0.000000 0.000000 7.687820\nSm Sb O\n6 2 14\ndirect\n0.500000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.532385 0.999701 0.750000 Sm\n0.999701 0.532385 0.250000 Sm\n0.467615 0.000299 0.250000 Sm\n0.000299 0.467615 0.750000 Sm\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.682731 0.929946 0.471874 O\n0.929946 0.682731 0.528126 O\n0.682731 0.929946 0.028126 O\n0.929946 0.682731 0.971874 O\n0.317269 0.070054 0.528126 O\n0.070054 0.317269 0.471874 O\n0.317269 0.070054 0.971874 O\n0.070054 0.317269 0.028126 O\n0.935065 0.064935 0.750000 O\n0.064935 0.935065 0.250000 O\n0.370152 0.629848 0.750000 O\n0.629848 0.370152 0.250000 O\n0.635811 0.364189 0.750000 O\n0.364189 0.635811 0.250000 O\n",
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"volume": 317.2814690248062,
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"formula_full": "Sm6 Sb2 O14",
"formula_reduced": "Sm3SbO7",
"formula_anonymous": "AB3C7",
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"updated_at": "2021-11-28T01:37:27.481000Z",
"spacegroup": 63
},
{
"id": "mp-1219096",
"created_at": "2022-09-04T14:42:59.762732Z",
"structure_string": "Sm8 Sb3 O8\n1.0\n1.933851 6.851794 0.000000\n-1.933851 6.851794 0.000000\n0.000000 4.595940 14.766224\nSm Sb O\n8 3 8\ndirect\n0.717288 0.721426 0.911563 Sm\n0.278574 0.282712 0.088437 Sm\n0.642886 0.642696 0.569447 Sm\n0.357304 0.357114 0.430553 Sm\n0.876438 0.876569 0.653734 Sm\n0.123431 0.123562 0.346266 Sm\n0.455323 0.455463 0.831656 Sm\n0.544537 0.544677 0.168344 Sm\n0.173107 0.170108 0.732849 Sb\n0.829892 0.826893 0.267151 Sb\n0.964339 0.035661 0.000000 Sb\n0.469229 0.469064 0.632747 O\n0.530936 0.530771 0.367253 O\n0.880328 0.884593 0.799758 O\n0.115407 0.119672 0.200242 O\n0.165174 0.164610 0.485938 O\n0.835390 0.834826 0.514062 O\n0.292634 0.300218 0.933985 O\n0.699782 0.707366 0.066015 O\n",
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"elements": [
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"density": 7.197603703310639,
"density_atomic": 0.048554204849252464,
"volume": 391.3152333353992,
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"formula_full": "Sm8 Sb3 O8",
"formula_reduced": "Sm8Sb3O8",
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"energy": -148.15038556,
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"updated_at": "2021-11-28T01:36:07.121000Z",
"spacegroup": 5
},
{
"id": "mp-1207179",
"created_at": "2022-09-04T14:43:18.518799Z",
"structure_string": "Sm1 Sb1 O3\n1.0\n4.269023 0.000000 0.000000\n0.000000 4.269023 0.000000\n0.000000 0.000000 4.269023\nSm Sb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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],
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"density": 6.832410945909324,
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"volume": 77.80105459668391,
"volume_molar": 9.370578041153511,
"formula_full": "Sm1 Sb1 O3",
"formula_reduced": "SmSbO3",
"formula_anonymous": "ABC3",
"energy": -33.77750367,
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"updated_at": "2021-11-28T01:36:14.194000Z",
"spacegroup": 221
},
{
"id": "mp-1219180",
"created_at": "2022-09-04T14:46:36.899607Z",
"structure_string": "Sm2 Sb1 O2\n1.0\n-1.975091 1.975091 6.824729\n1.975091 -1.975091 6.824729\n1.975091 1.975091 -6.824729\nSm Sb O\n2 1 2\ndirect\n0.664200 0.664200 0.000000 Sm\n0.335800 0.335800 0.000000 Sm\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"formula_full": "Sm2 Sb1 O2",
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"formula_anonymous": "AB2C2",
"energy": -38.261329460000006,
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"updated_at": "2021-11-28T01:37:40.956000Z",
"spacegroup": 139
},
{
"id": "mp-1191597",
"created_at": "2022-09-04T14:41:32.083133Z",
"structure_string": "Sm6 Sb2 O14\n1.0\n3.818360 -5.406737 0.000000\n3.818361 5.406737 0.000000\n0.000000 0.000000 7.679238\nSm Sb O\n6 2 14\ndirect\n0.505702 0.505702 0.500000 Sm\n0.494298 0.494298 0.000000 Sm\n0.467833 0.000585 0.249154 Sm\n0.999415 0.532167 0.250846 Sm\n0.532167 0.999415 0.749154 Sm\n0.000585 0.467833 0.750846 Sm\n0.001522 0.001522 0.500000 Sb\n0.998478 0.998478 0.000000 Sb\n0.318099 0.070072 0.527264 O\n0.929928 0.681901 0.972736 O\n0.681901 0.929928 0.027264 O\n0.070072 0.318099 0.472736 O\n0.929455 0.683754 0.529136 O\n0.316246 0.070545 0.970864 O\n0.070545 0.316246 0.029136 O\n0.683754 0.929455 0.470864 O\n0.629371 0.370629 0.250000 O\n0.370629 0.629371 0.750000 O\n0.636040 0.363960 0.750000 O\n0.363960 0.636040 0.250000 O\n0.065451 0.934549 0.250000 O\n0.934549 0.065451 0.750000 O\n",
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"formula_full": "Sm6 Sb2 O14",
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"spacegroup": 20
},
{
"id": "mp-1520995",
"created_at": "2022-09-04T14:43:19.138877Z",
"structure_string": "Sr8 Sm4 Sb4 O24\n1.0\n8.449674 0.000000 0.000000\n0.000000 8.449674 0.000000\n0.000000 0.000000 8.449674\nSr Sm Sb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.750000 0.750000 Sb\n0.750000 0.250000 0.250000 Sb\n0.250000 0.750000 0.250000 Sb\n0.250000 0.250000 0.750000 Sb\n0.217282 0.288854 0.516967 O\n0.217282 0.711146 0.483033 O\n0.782718 0.288854 0.483033 O\n0.782718 0.711146 0.516967 O\n0.288854 0.516967 0.217282 O\n0.711146 0.483033 0.217282 O\n0.288854 0.483033 0.782718 O\n0.711146 0.516967 0.782718 O\n0.516967 0.217282 0.288854 O\n0.483033 0.217282 0.711146 O\n0.483033 0.782718 0.288854 O\n0.516967 0.782718 0.711146 O\n0.282718 0.211146 0.983033 O\n0.282718 0.788854 0.016967 O\n0.717282 0.211146 0.016967 O\n0.717282 0.788854 0.983033 O\n0.211146 0.983033 0.282718 O\n0.788854 0.016967 0.282718 O\n0.211146 0.016967 0.717282 O\n0.788854 0.983033 0.717282 O\n0.983033 0.282718 0.211146 O\n0.016967 0.282718 0.788854 O\n0.016967 0.717282 0.211146 O\n0.983033 0.717282 0.788854 O\n",
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"formula_full": "Sr8 Sm4 Sb4 O24",
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{
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"structure_string": "Sr2 Sm1 Sb1 O6\n1.0\n0.000000 -4.251323 -4.251323\n4.251323 0.000000 -4.251323\n4.251323 -4.251323 0.000000\nSr Sm Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sb\n0.765373 0.234627 0.234627 O\n0.234627 0.765373 0.765373 O\n0.765373 0.234627 0.765373 O\n0.234627 0.765373 0.234627 O\n0.765373 0.765373 0.234627 O\n0.234627 0.234627 0.765373 O\n",
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"volume": 153.6746747630209,
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"formula_full": "Sr2 Sm1 Sb1 O6",
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{
"id": "mp-972216",
"created_at": "2022-09-04T14:48:26.674194Z",
"structure_string": "Sr4 Sm2 Sb2 O12\n1.0\n6.005641 0.000000 0.000000\n0.000000 5.890463 0.000000\n0.000000 5.844671 8.398886\nSr Sm Sb O\n4 2 2 12\ndirect\n0.042593 0.238636 0.750532 Sr\n0.542593 0.761364 0.749468 Sr\n0.957407 0.761364 0.249468 Sr\n0.457407 0.238636 0.250532 Sr\n0.000000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.471210 0.320337 0.767967 O\n0.971210 0.679663 0.732033 O\n0.528790 0.679663 0.232033 O\n0.028790 0.320337 0.267967 O\n0.275833 0.138848 0.548759 O\n0.775833 0.861152 0.951241 O\n0.724167 0.861152 0.451241 O\n0.224167 0.138848 0.048759 O\n0.307545 0.770374 0.954787 O\n0.807545 0.229626 0.545213 O\n0.692455 0.229626 0.045213 O\n0.192455 0.770374 0.454787 O\n",
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"volume": 297.11904238417975,
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"formula_full": "Sr4 Sm2 Sb2 O12",
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{
"id": "mp-1218921",
"created_at": "2022-09-04T14:44:17.996582Z",
"structure_string": "Sn1 Sb1 O4\n1.0\n3.457532 -3.466689 0.000000\n3.457532 3.466689 0.000000\n0.000000 0.000000 3.328891\nSn Sb O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sb\n0.192012 0.192012 0.500000 O\n0.807988 0.807988 0.500000 O\n0.691357 0.308643 0.000000 O\n0.308643 0.691357 0.000000 O\n",
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"formula_full": "Sn1 Sb1 O4",
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{
"id": "mp-1346908",
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"structure_string": "Zn4 Sn2 Sb2 O12\n1.0\n8.078601 0.000000 0.000000\n0.000000 5.425019 0.000000\n0.000000 0.011386 5.427380\nZn Sn Sb O\n4 2 2 12\ndirect\n0.750000 0.527851 0.487744 Zn\n0.250000 0.472149 0.512256 Zn\n0.750000 0.022602 0.008995 Zn\n0.250000 0.977398 0.991005 Zn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.427614 0.671169 0.336088 O\n0.071728 0.169226 0.168293 O\n0.927614 0.328831 0.663912 O\n0.571728 0.830774 0.831707 O\n0.428272 0.169226 0.168293 O\n0.928272 0.830774 0.831707 O\n0.250000 0.592907 0.880664 O\n0.072386 0.671169 0.336088 O\n0.750000 0.901491 0.371298 O\n0.572386 0.328831 0.663912 O\n0.750000 0.407093 0.119336 O\n0.250000 0.098509 0.628702 O\n",
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"elements": [
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],
"chemical_system": "O-Sb-Sn-Zn",
"density": 6.524281984148287,
"density_atomic": 0.08408186637527575,
"volume": 237.86341647954896,
"volume_molar": 7.162234878471737,
"formula_full": "Zn4 Sn2 Sb2 O12",
"formula_reduced": "Zn2SnSbO6",
"formula_anonymous": "ABC2D6",
"energy": -116.04616127,
"energy_per_atom": -5.8023080635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.80216127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.899000Z",
"spacegroup": 11
},
{
"id": "mp-4103",
"created_at": "2022-09-04T14:47:07.365517Z",
"structure_string": "Sr4 Sb4 O14\n1.0\n-3.786426 3.899742 5.262667\n3.786426 -3.899742 5.262667\n3.786426 3.899742 -5.262667\nSr Sb O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.949087 0.585817 0.772575 O\n0.050913 0.823488 0.636730 O\n0.686758 0.914183 0.363270 O\n0.313242 0.676512 0.227425 O\n0.050913 0.414183 0.227425 O\n0.949087 0.176512 0.363270 O\n0.313242 0.085817 0.636730 O\n0.686758 0.323488 0.772575 O\n0.098083 0.250000 0.848083 O\n0.901917 0.750000 0.151917 O\n0.689710 0.408415 0.281295 O\n0.310290 0.591585 0.718705 O\n0.372880 0.091585 0.281295 O\n0.627120 0.908415 0.718705 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sr",
"density": 5.670777540060726,
"density_atomic": 0.07077688578130131,
"volume": 310.83594251348404,
"volume_molar": 8.508626359470313,
"formula_full": "Sr4 Sb4 O14",
"formula_reduced": "Sr2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -149.09854278,
"energy_per_atom": -6.77720649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.48054278,
"band_gap": 1.3703999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011065,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.794000Z",
"spacegroup": 74
}
]
}