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{
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{
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{
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"structure_string": "Ba4 Ti4 O10\n1.0\n-2.915706 2.916007 8.023949\n2.915706 -2.916007 8.023949\n2.915706 2.916007 -8.023949\nBa Ti O\n4 4 10\ndirect\n0.115943 0.118290 0.997654 Ba\n0.884057 0.881710 0.002346 Ba\n0.620636 0.618290 0.002346 Ba\n0.379364 0.381710 0.997654 Ba\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.287930 0.750000 0.537930 Ti\n0.712070 0.250000 0.462070 Ti\n0.746888 0.746888 0.500000 O\n0.253112 0.753112 0.000000 O\n0.746888 0.246888 0.000000 O\n0.253112 0.253112 0.500000 O\n0.110802 0.630498 0.480304 O\n0.889198 0.369502 0.519696 O\n0.650194 0.130498 0.519696 O\n0.349806 0.869502 0.480304 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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{
"id": "mp-1208893",
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"structure_string": "Sn7 S2 I6\n1.0\n2.232991 7.331501 0.000000\n-2.232991 7.331501 0.000000\n0.000000 6.548885 16.745167\nSn S I\n7 2 6\ndirect\n0.600749 0.600749 0.052374 Sn\n0.399251 0.399251 0.947626 Sn\n0.625068 0.625068 0.526784 Sn\n0.374932 0.374932 0.473216 Sn\n0.000000 0.000000 0.000000 Sn\n0.780568 0.780568 0.278643 Sn\n0.219432 0.219432 0.721357 Sn\n0.804880 0.804880 0.419486 S\n0.195120 0.195120 0.580514 S\n0.249000 0.249000 0.119217 I\n0.751000 0.751000 0.880783 I\n0.446826 0.446826 0.240602 I\n0.553174 0.553174 0.759398 I\n0.886042 0.886042 0.625317 I\n0.113958 0.113958 0.374683 I\n",
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"formula_full": "Sn7 S2 I6",
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{
"id": "mp-1113045",
"created_at": "2022-09-04T14:41:25.035935Z",
"structure_string": "Cs2 K1 In1 I6\n1.0\n0.000000 6.338563 6.338563\n6.338563 0.000000 6.338563\n6.338563 6.338563 0.000000\nCs K In I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 In\n0.767699 0.232301 0.232301 I\n0.232301 0.232301 0.767699 I\n0.232301 0.767699 0.767699 I\n0.232301 0.767699 0.232301 I\n0.767699 0.232301 0.767699 I\n0.767699 0.767699 0.232301 I\n",
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{
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{
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"structure_string": "K4 Fe4 O8\n1.0\n-1.882098 -6.156657 -0.000380\n6.710425 -0.368626 -0.029661\n0.915208 -1.962433 6.544025\nK Fe O\n4 4 8\ndirect\n0.742208 0.656856 0.688235 K\n0.242211 0.656853 0.688233 K\n0.257790 0.343148 0.311766 K\n0.757793 0.343144 0.311765 K\n0.921885 0.866587 0.179103 Fe\n0.578115 0.133412 0.820893 Fe\n0.421885 0.866583 0.179109 Fe\n0.078112 0.133409 0.820887 Fe\n0.017161 0.165915 0.097204 O\n0.517158 0.165916 0.097206 O\n0.982844 0.834087 0.902802 O\n0.482839 0.834084 0.902794 O\n0.890497 0.242952 0.680842 O\n0.390498 0.242953 0.680842 O\n0.109504 0.757050 0.319158 O\n0.609501 0.757053 0.319160 O\n",
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{
"id": "mp-1111824",
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"structure_string": "Cs2 Na1 Lu1 Cl6\n1.0\n0.000000 5.409423 5.409423\n5.409423 0.000000 5.409423\n5.409423 5.409423 0.000000\nCs Na Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Lu\n0.760587 0.239413 0.239413 Cl\n0.239413 0.239413 0.760587 Cl\n0.239413 0.760587 0.760587 Cl\n0.239413 0.760587 0.239413 Cl\n0.760587 0.239413 0.760587 Cl\n0.760587 0.760587 0.239413 Cl\n",
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{
"id": "mp-1234053",
"created_at": "2022-09-04T14:41:25.067674Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.161478 0.061976 -4.560640\n0.004231 12.908353 -0.165630\n0.302901 -0.176314 14.042970\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.276667 0.820902 0.001865 K\n0.780806 0.359505 0.485431 K\n0.734011 0.170075 0.010011 K\n0.248011 0.689026 0.483240 K\n0.367938 0.166800 0.530455 Mg\n0.475817 0.921279 0.758864 Zn\n0.540345 0.435854 0.769142 Zn\n0.511589 0.064273 0.239621 Zn\n0.476160 0.577321 0.238580 Zn\n0.832747 0.266608 0.817020 H\n0.170787 0.764895 0.702194 H\n0.179746 0.733411 0.199839 H\n0.727342 0.238063 0.262952 H\n0.988459 0.343389 0.936017 H\n0.021348 0.840476 0.584852 H\n0.027377 0.660841 0.074780 H\n0.924828 0.178599 0.390350 H\n0.937085 0.167218 0.709666 H\n0.080588 0.636229 0.782506 H\n0.063073 0.854287 0.273954 H\n0.922903 0.349887 0.220585 H\n0.806608 0.093970 0.738116 H\n0.364791 0.650116 0.844368 H\n0.343992 0.859970 0.331057 H\n0.634346 0.371624 0.138122 H\n0.356255 0.433621 0.552609 Br\n0.720681 0.883894 0.974892 Br\n0.711645 0.613592 0.458754 Br\n0.279479 0.086347 0.018105 Br\n0.250500 0.391581 0.802506 Br\n0.707431 0.902016 0.684502 Br\n0.724355 0.601288 0.176453 Br\n0.231304 0.077111 0.286467 Br\n0.274904 0.090045 0.714329 Br\n0.741080 0.603383 0.852566 Br\n0.740499 0.900262 0.322445 Br\n0.269443 0.409241 0.174165 Br\n0.188531 0.810556 0.650919 O\n0.817587 0.317107 0.866712 O\n0.733545 0.194925 0.323323 O\n0.196048 0.688673 0.145155 O\n0.208611 0.689098 0.810701 O\n0.793447 0.165279 0.709832 O\n0.758091 0.314935 0.171644 O\n0.211051 0.810347 0.305847 O\n",
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{
"id": "mp-1045021",
"created_at": "2022-09-04T14:41:24.436283Z",
"structure_string": "Mn12 Al4 O24\n1.0\n2.959361 5.217056 0.000000\n-2.959361 5.217056 0.000000\n0.000000 0.460711 14.773461\nMn Al O\n12 4 24\ndirect\n0.840466 0.328342 0.664540 Mn\n0.159534 0.671658 0.335460 Mn\n0.500000 0.000000 0.000000 Mn\n0.330913 0.330913 0.667368 Mn\n0.669087 0.669087 0.332632 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.835890 0.835890 0.172961 Mn\n0.164110 0.164110 0.827039 Mn\n0.328342 0.840466 0.664540 Mn\n0.671658 0.159534 0.335460 Mn\n0.000000 0.500000 0.000000 Mn\n0.165686 0.165686 0.445769 Al\n0.498140 0.498140 0.130702 Al\n0.834314 0.834314 0.554231 Al\n0.501860 0.501860 0.869298 Al\n0.165821 0.165821 0.566709 O\n0.500926 0.500926 0.251038 O\n0.837471 0.837471 0.944152 O\n0.663561 0.171641 0.592411 O\n0.980546 0.547872 0.260520 O\n0.329193 0.839652 0.908740 O\n0.171641 0.663561 0.592411 O\n0.547872 0.980546 0.260520 O\n0.839652 0.329193 0.908740 O\n0.665313 0.665313 0.593056 O\n0.983338 0.983338 0.267204 O\n0.336708 0.336708 0.918090 O\n0.336439 0.828359 0.407589 O\n0.670807 0.160348 0.091260 O\n0.019454 0.452128 0.739480 O\n0.834179 0.834179 0.433291 O\n0.162529 0.162529 0.055848 O\n0.499074 0.499074 0.748962 O\n0.828359 0.336439 0.407589 O\n0.160348 0.670807 0.091260 O\n0.452128 0.019454 0.739480 O\n0.334687 0.334687 0.406944 O\n0.663292 0.663292 0.081910 O\n0.016662 0.016662 0.732796 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mn-O",
"density": 4.190368600941096,
"density_atomic": 0.08768479702796175,
"volume": 456.1794216988884,
"volume_molar": 6.867941723215261,
"formula_full": "Mn12 Al4 O24",
"formula_reduced": "Mn3AlO6",
"formula_anonymous": "AB3C6",
"energy": -334.88095039,
"energy_per_atom": -8.37202375975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.37695039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9999032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.620000Z",
"spacegroup": 12
},
{
"id": "mp-632502",
"created_at": "2022-09-04T14:41:25.814311Z",
"structure_string": "Zr8 In4 Ni8\n1.0\n7.235797 0.000000 0.000000\n0.000000 7.235797 0.000000\n0.000000 0.000000 6.701897\nZr In Ni\n8 4 8\ndirect\n0.824584 0.824584 0.000000 Zr\n0.675416 0.324584 0.500000 Zr\n0.337687 0.662313 0.000000 Zr\n0.162313 0.162313 0.500000 Zr\n0.175416 0.175416 0.000000 Zr\n0.837687 0.837687 0.500000 Zr\n0.662313 0.337687 0.000000 Zr\n0.324584 0.675416 0.500000 Zr\n0.500000 0.000000 0.750000 In\n0.500000 0.000000 0.250000 In\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.125159 0.874841 0.233598 Ni\n0.125159 0.874841 0.766402 Ni\n0.625159 0.625159 0.733598 Ni\n0.874841 0.125159 0.766402 Ni\n0.374841 0.374841 0.266402 Ni\n0.625159 0.625159 0.266402 Ni\n0.874841 0.125159 0.233598 Ni\n0.374841 0.374841 0.733598 Ni\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"In",
"Ni"
],
"chemical_system": "In-Ni-Zr",
"density": 7.849160211641793,
"density_atomic": 0.056997984408441636,
"volume": 350.8896008792535,
"volume_molar": 10.565532838575422,
"formula_full": "Zr8 In4 Ni8",
"formula_reduced": "Zr2InNi2",
"formula_anonymous": "AB2C2",
"energy": -135.66220621,
"energy_per_atom": -6.7831103105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.66220621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.664000Z",
"spacegroup": 136
}
]
}