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{
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{
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{
"id": "mp-1281222",
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"structure_string": "Li4 Co2 Cu2 O8\n1.0\n1.913658 4.680536 -0.026950\n0.003307 -0.032557 5.912642\n5.050866 -0.329702 0.002246\nLi Co Cu O\n4 2 2 8\ndirect\n0.501034 0.255401 0.002208 Li\n0.002822 0.745650 0.497732 Li\n0.497387 0.999610 0.503180 Li\n0.004008 0.499746 0.996521 Li\n0.500855 0.499331 0.502814 Co\n0.999708 0.999596 0.999850 Co\n0.994926 0.254447 0.491484 Cu\n0.504825 0.746631 0.006126 Cu\n0.760368 0.250966 0.268645 O\n0.278042 0.749871 0.770687 O\n0.235709 0.255489 0.715985 O\n0.724784 0.742725 0.245587 O\n0.202831 0.028249 0.252171 O\n0.762049 0.473344 0.714106 O\n0.749172 0.972731 0.796775 O\n0.281480 0.526212 0.236129 O\n",
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{
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{
"id": "mp-1030830",
"created_at": "2022-09-04T14:46:22.798846Z",
"structure_string": "Ba1 Mg6 Si1 O8\n1.0\n9.006518 0.000000 0.000000\n-0.000000 4.676570 0.000000\n0.000000 0.000000 4.676570\nBa Mg Si O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.271578 -0.000000 0.500000 Mg\n0.728422 0.000000 0.500000 Mg\n0.271578 0.500000 -0.000000 Mg\n0.728422 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Si\n0.266805 -0.000000 -0.000000 O\n0.733195 0.000000 0.000000 O\n0.283104 0.500000 0.500000 O\n0.716896 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:46:22.841105Z",
"structure_string": "Mn4 P8 O28\n1.0\n7.929630 0.000000 0.000000\n0.000000 6.842875 0.000000\n0.000000 3.029925 8.806085\nMn P O\n4 8 28\ndirect\n0.277708 0.279239 0.507586 Mn\n0.222292 0.279239 0.007586 Mn\n0.777708 0.720761 0.992414 Mn\n0.722292 0.720761 0.492414 Mn\n0.094440 0.535310 0.204696 P\n0.594440 0.464690 0.295304 P\n0.034963 0.068428 0.794949 P\n0.534963 0.931572 0.705051 P\n0.465037 0.068428 0.294949 P\n0.965037 0.931572 0.205051 P\n0.405560 0.535310 0.704696 P\n0.905560 0.464690 0.795304 P\n0.114935 0.770340 0.204527 O\n0.738546 0.511122 0.390211 O\n0.593771 0.602672 0.128380 O\n0.420650 0.473239 0.366504 O\n0.920650 0.526761 0.133496 O\n0.093771 0.397328 0.371620 O\n0.238546 0.488878 0.109789 O\n0.175151 0.081964 0.906416 O\n0.450088 0.144660 0.654597 O\n0.102265 0.108707 0.633965 O\n0.614935 0.229660 0.295473 O\n0.602265 0.891293 0.866035 O\n0.324849 0.081964 0.406416 O\n0.950088 0.855340 0.845403 O\n0.049912 0.144660 0.154597 O\n0.675151 0.918036 0.593584 O\n0.397735 0.108707 0.133965 O\n0.385065 0.770340 0.704527 O\n0.897735 0.891293 0.366035 O\n0.549912 0.855340 0.345403 O\n0.824849 0.918036 0.093584 O\n0.761454 0.511122 0.890211 O\n0.906229 0.602672 0.628380 O\n0.079350 0.473239 0.866504 O\n0.579350 0.526761 0.633496 O\n0.406229 0.397328 0.871620 O\n0.261454 0.488878 0.609789 O\n0.885065 0.229660 0.795473 O\n",
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{
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{
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{
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{
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"structure_string": "Li1 Sn3 Sb1 P6 O24\n1.0\n7.839372 -4.371895 0.000000\n7.839372 4.371895 0.000000\n5.401235 0.000000 7.169092\nLi Sn Sb P O\n1 3 1 6 24\ndirect\n0.002355 0.002355 0.002355 Li\n0.146070 0.146070 0.146070 Sn\n0.357266 0.357266 0.357266 Sn\n0.641913 0.641913 0.641913 Sn\n0.853732 0.853732 0.853732 Sb\n0.458108 0.750983 0.037836 P\n0.750983 0.037836 0.458108 P\n0.037836 0.458108 0.750983 P\n0.960760 0.544985 0.244854 P\n0.244854 0.960760 0.544985 P\n0.544985 0.244854 0.960760 P\n0.520036 0.268085 0.131041 O\n0.131041 0.520036 0.268085 O\n0.275565 0.921202 0.058950 O\n0.268085 0.131041 0.520036 O\n0.442679 0.580794 0.215556 O\n0.625026 0.787839 0.011370 O\n0.921202 0.058950 0.275565 O\n0.580794 0.215556 0.442679 O\n0.215556 0.442679 0.580794 O\n0.985664 0.384502 0.206723 O\n0.937706 0.731727 0.071418 O\n0.206723 0.985664 0.384502 O\n0.787839 0.011370 0.625026 O\n0.058950 0.275565 0.921202 O\n0.011370 0.625026 0.787839 O\n0.781019 0.572349 0.410408 O\n0.410408 0.781019 0.572349 O\n0.071418 0.937706 0.731727 O\n0.384502 0.206723 0.985664 O\n0.572349 0.410408 0.781019 O\n0.723342 0.868568 0.489571 O\n0.731727 0.071418 0.937706 O\n0.868568 0.489571 0.723342 O\n0.489571 0.723342 0.868568 O\n",
"nsites": 35,
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"elements": [
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],
"chemical_system": "Li-O-P-Sb-Sn",
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"density_atomic": 0.0712234322864507,
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"volume_molar": 8.455280188940895,
"formula_full": "Li1 Sn3 Sb1 P6 O24",
"formula_reduced": "LiSn3Sb(PO4)6",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -238.96309539,
"band_gap": 2.2990000000000004,
"is_gap_direct": true,
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"total_magnetization": 8.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.220000Z",
"spacegroup": 146
},
{
"id": "mp-1173299",
"created_at": "2022-09-04T14:46:22.585357Z",
"structure_string": "Sm4 Eu2 Se8\n1.0\n-4.473579 4.473579 4.450930\n4.473579 -4.473579 4.450930\n4.473579 4.473579 -4.450930\nSm Eu Se\n4 2 8\ndirect\n0.999077 0.375000 0.124077 Sm\n0.625000 0.749077 0.624077 Sm\n0.250923 0.875000 0.875923 Sm\n0.125000 0.000923 0.375923 Sm\n0.750000 0.250000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.521119 0.117428 0.749193 Se\n0.728881 0.978073 0.096309 Se\n0.882572 0.631764 0.403691 Se\n0.367428 0.271119 0.249193 Se\n0.881764 0.632572 0.903691 Se\n0.228073 0.478881 0.596309 Se\n0.368236 0.771927 0.250807 Se\n0.021927 0.118236 0.750807 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Eu",
"Se"
],
"chemical_system": "Eu-Se-Sm",
"density": 7.163339753639611,
"density_atomic": 0.0392922644265117,
"volume": 356.30422945422737,
"volume_molar": 15.326530165404966,
"formula_full": "Sm4 Eu2 Se8",
"formula_reduced": "Sm2EuSe4",
"formula_anonymous": "AB2C4",
"energy": -98.13591911,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -94.35991911,
"band_gap": 0.5113000000000003,
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"is_magnetic": true,
"total_magnetization": 13.9987252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.469000Z",
"spacegroup": 122
},
{
"id": "mp-7801",
"created_at": "2022-09-04T14:46:38.559499Z",
"structure_string": "Ca2 Ge2 N4\n1.0\n-2.723755 2.723755 3.653780\n2.723755 -2.723755 3.653780\n2.723755 2.723755 -3.653780\nCa Ge N\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.875000 0.952956 0.577956 N\n0.047044 0.625000 0.922044 N\n0.375000 0.297044 0.422044 N\n0.702956 0.125000 0.077956 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ge",
"N"
],
"chemical_system": "Ca-Ge-N",
"density": 4.310539554690543,
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"volume": 108.42725586082138,
"volume_molar": 8.162052462680016,
"formula_full": "Ca2 Ge2 N4",
"formula_reduced": "CaGeN2",
"formula_anonymous": "ABC2",
"energy": -53.1049082,
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"updated_at": "2021-11-28T01:37:46.534000Z",
"spacegroup": 122
}
]
}