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{
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{
"id": "mp-1521866",
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"structure_string": "Sr1 Ca1 Sm1 Fe1 O6\n1.0\n0.000000 -4.099744 -4.099744\n4.099744 0.000000 -4.099744\n4.099744 -4.099744 0.000000\nSr Ca Sm Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Fe\n0.771707 0.228293 0.228293 O\n0.228293 0.771707 0.771707 O\n0.771707 0.228293 0.771707 O\n0.228293 0.771707 0.228293 O\n0.771707 0.771707 0.228293 O\n0.228293 0.228293 0.771707 O\n",
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{
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"structure_string": "Sr1 Ca1 Sm1 Fe1 O6\n1.0\n-0.000000 -4.015088 -4.015088\n4.015088 -0.000000 -4.015088\n4.015088 -4.015088 0.000000\nSr Ca Sm Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Fe\n0.730508 0.269492 0.269492 O\n0.269492 0.730508 0.730508 O\n0.730508 0.269492 0.730508 O\n0.269492 0.730508 0.269492 O\n0.730508 0.730508 0.269492 O\n0.269492 0.269492 0.730508 O\n",
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"formula_full": "Sr1 Ca1 Sm1 Fe1 O6",
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},
{
"id": "mp-1522553",
"created_at": "2022-09-04T14:41:34.753610Z",
"structure_string": "Sr1 Ca1 Sm1 Mn1 O6\n1.0\n0.000000 -4.138019 -4.138019\n4.138019 0.000000 -4.138019\n4.138019 -4.138019 -0.000000\nSr Ca Sm Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.770555 0.229445 0.229445 O\n0.229445 0.770555 0.770555 O\n0.770555 0.229445 0.770555 O\n0.229445 0.770555 0.229445 O\n0.770555 0.770555 0.229445 O\n0.229445 0.229445 0.770555 O\n",
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"density": 5.026796504316905,
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"volume": 141.71226417997892,
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"formula_full": "Sr1 Ca1 Sm1 Mn1 O6",
"formula_reduced": "SrCaSmMnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.23241395000001,
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"updated_at": "2021-11-28T01:35:27.083000Z",
"spacegroup": 216
},
{
"id": "mp-1519990",
"created_at": "2022-09-04T14:44:56.209478Z",
"structure_string": "Sr1 Ca1 Sm1 Nb1 O6\n1.0\n-0.000000 -4.260433 -4.260433\n4.260433 -0.000000 -4.260433\n4.260433 -4.260433 0.000000\nSr Ca Sm Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 -0.000000 Nb\n0.765061 0.234939 0.234939 O\n0.234939 0.765061 0.765061 O\n0.765061 0.234939 0.765061 O\n0.234939 0.765061 0.234939 O\n0.765061 0.765061 0.234939 O\n0.234939 0.234939 0.765061 O\n",
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"elements": [
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"volume": 154.66470425718117,
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"formula_full": "Sr1 Ca1 Sm1 Nb1 O6",
"formula_reduced": "SrCaSmNbO6",
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"updated_at": "2021-11-28T01:36:42.478000Z",
"spacegroup": 216
},
{
"id": "mp-1519851",
"created_at": "2022-09-04T14:48:08.910504Z",
"structure_string": "Sr4 Ca4 Sm4 Nb4 O24\n1.0\n8.389710 0.000000 0.000000\n0.000000 8.380445 0.000000\n0.000000 0.000000 8.391517\nSr Ca Sm Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.253012 0.250238 0.250836 Sm\n0.746988 0.749762 0.250836 Sm\n0.746988 0.250238 0.749164 Sm\n0.253012 0.749762 0.749164 Sm\n0.747201 0.749518 0.750977 Nb\n0.252799 0.250482 0.750977 Nb\n0.252799 0.749518 0.249023 Nb\n0.747201 0.250482 0.249023 Nb\n0.983006 0.207561 0.285772 O\n0.016994 0.792439 0.285772 O\n0.016994 0.207561 0.714228 O\n0.983006 0.792439 0.714228 O\n0.286058 0.983505 0.204223 O\n0.286058 0.016495 0.795777 O\n0.713942 0.016495 0.204223 O\n0.713942 0.983505 0.795777 O\n0.203877 0.282764 0.984013 O\n0.796123 0.282764 0.015987 O\n0.203877 0.717236 0.015987 O\n0.796123 0.717236 0.984013 O\n0.516925 0.305446 0.203879 O\n0.483075 0.694554 0.203879 O\n0.483075 0.305446 0.796121 O\n0.516925 0.694554 0.796121 O\n0.215467 0.517311 0.299678 O\n0.215467 0.482689 0.700322 O\n0.784533 0.482689 0.299678 O\n0.784533 0.517311 0.700322 O\n0.307486 0.206726 0.518116 O\n0.692514 0.206726 0.481884 O\n0.307486 0.793274 0.481884 O\n0.692514 0.793274 0.518116 O\n",
"nsites": 40,
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"elements": [
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"volume": 590.0033915401566,
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"formula_full": "Sr4 Ca4 Sm4 Nb4 O24",
"formula_reduced": "SrCaSmNbO6",
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"updated_at": "2021-11-28T01:38:26.053000Z",
"spacegroup": 16
},
{
"id": "mp-1523223",
"created_at": "2022-09-04T14:40:07.756205Z",
"structure_string": "Sr1 Ca1 Sm1 Sb1 O6\n1.0\n0.000000 -4.233858 -4.233858\n4.233858 0.000000 -4.233858\n4.233858 -4.233858 0.000000\nSr Ca Sm Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sb\n0.765270 0.234730 0.234730 O\n0.234730 0.765270 0.765270 O\n0.765270 0.234730 0.765270 O\n0.234730 0.765270 0.234730 O\n0.765270 0.765270 0.234730 O\n0.234730 0.234730 0.765270 O\n",
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"elements": [
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],
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"density": 5.424121054965051,
"density_atomic": 0.06588114525025392,
"volume": 151.7884967241285,
"volume_molar": 9.140916930215006,
"formula_full": "Sr1 Ca1 Sm1 Sb1 O6",
"formula_reduced": "SrCaSmSbO6",
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"updated_at": "2021-11-28T01:34:54.734000Z",
"spacegroup": 216
},
{
"id": "mp-20726",
"created_at": "2022-09-04T14:47:25.900082Z",
"structure_string": "Sr4 Ca4 Sn4\n1.0\n5.187895 0.000000 0.000000\n0.000000 8.442460 0.000000\n0.000000 0.000000 9.692768\nSr Ca Sn\n4 4 4\ndirect\n0.750000 0.978484 0.682061 Sr\n0.250000 0.021516 0.317939 Sr\n0.750000 0.478484 0.817939 Sr\n0.250000 0.521516 0.182061 Sr\n0.750000 0.850277 0.070162 Ca\n0.250000 0.149723 0.929838 Ca\n0.750000 0.350277 0.429838 Ca\n0.250000 0.649723 0.570162 Ca\n0.750000 0.736998 0.390030 Sn\n0.250000 0.263002 0.609970 Sn\n0.750000 0.236998 0.109970 Sn\n0.250000 0.763002 0.890030 Sn\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.855279645450532,
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"volume": 424.5296299640611,
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"formula_full": "Sr4 Ca4 Sn4",
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"spacegroup": 62
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{
"id": "mp-962065",
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"structure_string": "Sr1 Ca1 Sn1\n1.0\n0.000000 3.850910 3.850910\n3.850910 0.000000 3.850910\n3.850910 3.850910 0.000000\nSr Ca Sn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 3,
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"volume": 114.21419998061712,
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"formula_full": "Sr1 Ca1 Sn1",
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"updated_at": "2021-11-28T01:36:20.442000Z",
"spacegroup": 216
},
{
"id": "mp-1518901",
"created_at": "2022-09-04T14:46:07.592948Z",
"structure_string": "Sr1 Ca1 Sn4 O12\n1.0\n0.000000 -4.079428 -4.038720\n0.000000 -4.079428 4.038720\n-8.118188 0.000000 0.000000\nSr Ca Sn O\n1 1 4 12\ndirect\n0.024852 0.975148 0.500000 Sr\n0.474118 0.525882 0.000000 Ca\n0.511429 0.012508 0.244639 Sn\n0.511429 0.012508 0.755361 Sn\n0.987492 0.488571 0.755361 Sn\n0.987492 0.488571 0.244639 Sn\n0.208267 0.204794 0.262396 O\n0.795206 0.791733 0.262396 O\n0.795206 0.791733 0.737604 O\n0.208267 0.204794 0.737604 O\n0.273950 0.726050 0.276234 O\n0.691448 0.308552 0.192451 O\n0.691448 0.308552 0.807549 O\n0.273950 0.726050 0.723766 O\n0.482298 0.926155 0.000000 O\n0.551971 0.032768 0.500000 O\n0.073845 0.517702 0.000000 O\n0.967232 0.448029 0.500000 O\n",
"nsites": 18,
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"elements": [
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"density": 4.932052798781075,
"density_atomic": 0.06728842879407121,
"volume": 267.5051316042318,
"volume_molar": 8.949741980794492,
"formula_full": "Sr1 Ca1 Sn4 O12",
"formula_reduced": "SrCa(SnO3)4",
"formula_anonymous": "ABC4D12",
"energy": -113.5816695,
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"updated_at": "2021-11-28T01:37:27.288000Z",
"spacegroup": 38
},
{
"id": "mp-1335638",
"created_at": "2022-09-04T14:40:19.654037Z",
"structure_string": "Sr2 Ca2 Sn2 P4 O16\n1.0\n5.718340 0.000000 0.000000\n-0.809092 6.878543 0.000000\n-1.895279 -3.551554 9.557221\nSr Ca Sn P O\n2 2 2 4 16\ndirect\n0.263837 0.743431 0.045252 Sr\n0.736163 0.256569 0.954748 Sr\n0.034861 0.755410 0.666369 Ca\n0.965139 0.244590 0.333631 Ca\n0.634164 0.244981 0.591272 Sn\n0.365836 0.755019 0.408728 Sn\n0.356763 0.194881 0.203411 P\n0.643237 0.805119 0.796589 P\n0.816731 0.752132 0.274179 P\n0.183269 0.247868 0.725821 P\n0.861877 0.663912 0.882547 O\n0.596975 0.288778 0.163827 O\n0.693154 0.024561 0.810900 O\n0.977656 0.400473 0.702148 O\n0.403025 0.711222 0.836173 O\n0.088493 0.132099 0.614557 O\n0.911507 0.867901 0.385443 O\n0.239128 0.103655 0.877237 O\n0.306846 0.975439 0.189100 O\n0.760872 0.896345 0.122763 O\n0.138123 0.336088 0.117453 O\n0.365657 0.155459 0.360936 O\n0.634343 0.844541 0.639064 O\n0.585003 0.619278 0.305798 O\n0.022344 0.599527 0.297852 O\n0.414997 0.380722 0.694202 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.8549321170008177,
"density_atomic": 0.06916323344498493,
"volume": 375.92227408918626,
"volume_molar": 8.707141728401464,
"formula_full": "Sr2 Ca2 Sn2 P4 O16",
"formula_reduced": "SrCaSn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -141.94554897,
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"updated_at": "2021-11-28T01:35:00.686000Z",
"spacegroup": 2
},
{
"id": "mp-1046242",
"created_at": "2022-09-04T14:41:04.488499Z",
"structure_string": "Sr2 Ca2 Sn2 P4 O16\n1.0\n5.608423 0.075766 -1.113225\n-1.392527 6.335082 -2.428289\n0.119284 0.384136 10.362640\nSr Ca Sn P O\n2 2 2 4 16\ndirect\n0.263837 0.788683 0.045252 Sr\n0.736163 0.211317 0.954748 Sr\n0.034861 0.421779 0.666369 Ca\n0.965139 0.578221 0.333631 Ca\n0.634164 0.836253 0.591272 Sn\n0.365836 0.163747 0.408728 Sn\n0.356763 0.398293 0.203411 P\n0.643237 0.601707 0.796589 P\n0.816731 0.026310 0.274179 P\n0.183269 0.973690 0.725821 P\n0.861877 0.546458 0.882547 O\n0.596975 0.452605 0.163827 O\n0.693154 0.835462 0.810900 O\n0.977656 0.102621 0.702148 O\n0.403025 0.547395 0.836173 O\n0.088493 0.746655 0.614557 O\n0.911507 0.253345 0.385443 O\n0.239128 0.980891 0.877237 O\n0.306846 0.164538 0.189100 O\n0.760872 0.019109 0.122763 O\n0.138123 0.453542 0.117453 O\n0.365657 0.516394 0.360936 O\n0.634343 0.483606 0.639064 O\n0.585003 0.925076 0.305798 O\n0.022344 0.897379 0.297852 O\n0.414997 0.074924 0.694202 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Ca-O-P-Sn-Sr",
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"volume": 375.9223265414822,
"volume_molar": 8.70714294330573,
"formula_full": "Sr2 Ca2 Sn2 P4 O16",
"formula_reduced": "SrCaSn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -192.5869939,
"energy_per_atom": -7.407192073076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.5949939,
"band_gap": 3.4879999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.322000Z",
"spacegroup": 2
},
{
"id": "mp-1520398",
"created_at": "2022-09-04T14:43:33.290466Z",
"structure_string": "Sr2 Ca2 Tb2 Bi2 O12\n1.0\n5.870877 0.004547 0.005880\n0.009468 6.038862 -0.000981\n0.016312 0.004751 8.417175\nSr Ca Tb Bi O\n2 2 2 2 12\ndirect\n0.511379 0.550580 0.249991 Sr\n0.488621 0.449420 0.750009 Sr\n0.986158 0.048844 0.248497 Ca\n0.013842 0.951156 0.751503 Ca\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.185429 0.203849 0.936959 O\n0.309782 0.707509 0.554334 O\n0.814571 0.796151 0.063041 O\n0.690218 0.292491 0.445666 O\n0.294871 0.696007 0.949498 O\n0.203804 0.191527 0.563849 O\n0.705129 0.303993 0.050502 O\n0.796196 0.808473 0.436151 O\n0.380058 0.966299 0.258571 O\n0.098000 0.441250 0.242059 O\n0.619942 0.033701 0.741429 O\n0.902000 0.558750 0.757941 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sr-Tb",
"density": 6.583915605275704,
"density_atomic": 0.06702037945837713,
"volume": 298.41669297651407,
"volume_molar": 8.985536651191355,
"formula_full": "Sr2 Ca2 Tb2 Bi2 O12",
"formula_reduced": "SrCaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -140.71760474,
"energy_per_atom": -7.035880237000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.47360474,
"band_gap": 1.7765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.888000Z",
"spacegroup": 2
}
]
}