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{
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{
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{
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"structure_string": "Cs6 In4 Cl18\n1.0\n7.378996 -6.529167 0.000000\n7.378996 6.529167 0.000000\n1.601785 0.000000 9.721826\nCs In Cl\n6 4 18\ndirect\n0.750000 0.089594 0.410406 Cs\n0.410406 0.750000 0.089594 Cs\n0.089594 0.410406 0.750000 Cs\n0.250000 0.910406 0.589594 Cs\n0.589594 0.250000 0.910406 Cs\n0.910406 0.589594 0.250000 Cs\n0.654118 0.654118 0.654118 In\n0.845882 0.845882 0.845882 In\n0.345882 0.345882 0.345882 In\n0.154118 0.154118 0.154118 In\n0.091057 0.927894 0.262549 Cl\n0.262549 0.091057 0.927894 Cl\n0.927894 0.262549 0.091057 Cl\n0.408943 0.237451 0.572106 Cl\n0.572106 0.408943 0.237451 Cl\n0.237451 0.572106 0.408943 Cl\n0.908943 0.072106 0.737451 Cl\n0.737451 0.908943 0.072106 Cl\n0.072106 0.737451 0.908943 Cl\n0.591057 0.762549 0.427894 Cl\n0.900490 0.750000 0.599510 Cl\n0.750000 0.599510 0.900490 Cl\n0.599510 0.900490 0.750000 Cl\n0.099510 0.250000 0.400490 Cl\n0.250000 0.400490 0.099510 Cl\n0.400490 0.099510 0.250000 Cl\n0.762549 0.427894 0.591057 Cl\n0.427894 0.591057 0.762549 Cl\n",
"nsites": 28,
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},
{
"id": "mp-865472",
"created_at": "2022-09-04T14:45:18.342928Z",
"structure_string": "V1 Si1 Tc2\n1.0\n0.000000 2.996723 2.996723\n2.996723 0.000000 2.996723\n2.996723 2.996723 0.000000\nV Si Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
"nsites": 4,
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"spacegroup": 225
},
{
"id": "mp-1029408",
"created_at": "2022-09-04T14:45:18.346992Z",
"structure_string": "Mg4 Nb2 N6\n1.0\n3.003276 -5.099148 0.000000\n3.003276 5.099148 0.000000\n0.000000 0.000000 5.304617\nMg Nb N\n4 2 6\ndirect\n0.992538 0.330660 0.982576 Mg\n0.330660 0.992538 0.982576 Mg\n0.007462 0.669340 0.482576 Mg\n0.669340 0.007462 0.482576 Mg\n0.667977 0.667977 0.981522 Nb\n0.332023 0.332023 0.481522 Nb\n0.018879 0.331430 0.382173 N\n0.331430 0.018879 0.382173 N\n0.981121 0.668570 0.882173 N\n0.668570 0.981121 0.882173 N\n0.653165 0.653165 0.360980 N\n0.346835 0.346835 0.860980 N\n",
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"volume": 162.4713882238897,
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"formula_full": "Mg4 Nb2 N6",
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},
{
"id": "mp-1185342",
"created_at": "2022-09-04T14:45:26.558851Z",
"structure_string": "Li2 Ag6\n1.0\n2.894192 -5.012888 0.000000\n2.894192 5.012888 0.000000\n0.000000 0.000000 4.766370\nLi Ag\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.831720 0.168280 0.750000 Ag\n0.336561 0.168280 0.750000 Ag\n0.831720 0.663439 0.750000 Ag\n0.168280 0.831720 0.250000 Ag\n0.663439 0.831720 0.250000 Ag\n0.168280 0.336561 0.250000 Ag\n",
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"formula_full": "Li2 Ag6",
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},
{
"id": "mp-569970",
"created_at": "2022-09-04T14:45:18.358060Z",
"structure_string": "Zr2 Hg6 Se4 Br12\n1.0\n7.793283 0.000000 0.000000\n0.000000 7.187285 0.000000\n0.000000 0.484507 13.887218\nZr Hg Se Br\n2 6 4 12\ndirect\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.199859 0.007114 0.238602 Hg\n0.800141 0.992886 0.761398 Hg\n0.300141 0.007114 0.738602 Hg\n0.699859 0.992886 0.261398 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.541903 0.162208 0.831909 Se\n0.958097 0.162208 0.331909 Se\n0.458097 0.837792 0.168091 Se\n0.041903 0.837792 0.668091 Se\n0.202425 0.369078 0.563687 Br\n0.050187 0.356441 0.829305 Br\n0.449813 0.356441 0.329305 Br\n0.702425 0.630922 0.936313 Br\n0.297575 0.369078 0.063687 Br\n0.146510 0.817977 0.938780 Br\n0.550187 0.643559 0.670695 Br\n0.853490 0.182023 0.061220 Br\n0.797575 0.630922 0.436313 Br\n0.646510 0.182023 0.561220 Br\n0.949813 0.643559 0.170695 Br\n0.353490 0.817977 0.438780 Br\n",
"nsites": 24,
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"volume": 777.8584371294475,
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"formula_full": "Zr2 Hg6 Se4 Br12",
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{
"id": "mp-34806",
"created_at": "2022-09-04T14:45:18.359802Z",
"structure_string": "Na3 Y3 F12\n1.0\n3.038375 -5.262620 0.000000\n3.038375 5.262620 0.000000\n0.000000 0.000000 7.092449\nNa Y F\n3 3 12\ndirect\n0.000000 0.000000 0.391670 Na\n0.000000 0.000000 0.820974 Na\n0.666667 0.333333 0.617991 Na\n0.333333 0.666667 0.371799 Y\n0.333333 0.666667 0.865009 Y\n0.666667 0.333333 0.117716 Y\n0.088226 0.694297 0.118641 F\n0.108985 0.724205 0.617957 F\n0.305703 0.393929 0.118641 F\n0.275795 0.384780 0.617957 F\n0.606071 0.911774 0.118641 F\n0.615220 0.891015 0.617957 F\n0.398749 0.073662 0.353706 F\n0.397598 0.073211 0.882643 F\n0.674914 0.601251 0.353706 F\n0.675613 0.602402 0.882643 F\n0.926338 0.325086 0.353706 F\n0.926789 0.324387 0.882643 F\n",
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{
"id": "mp-1043918",
"created_at": "2022-09-04T14:45:23.982690Z",
"structure_string": "Ti12 Zn4 O28\n1.0\n5.540774 0.000000 0.000000\n0.000000 10.158391 0.000000\n0.000000 0.000000 10.440843\nTi Zn O\n12 4 28\ndirect\n0.736368 0.693818 0.965974 Ti\n0.236368 0.806182 0.034026 Ti\n0.263632 0.306182 0.465974 Ti\n0.763632 0.193818 0.534026 Ti\n0.727127 0.774558 0.250000 Ti\n0.227127 0.725442 0.750000 Ti\n0.272873 0.225442 0.750000 Ti\n0.772873 0.274558 0.250000 Ti\n0.236368 0.806182 0.465974 Ti\n0.736368 0.693818 0.534026 Ti\n0.763632 0.193818 0.965974 Ti\n0.263632 0.306182 0.034026 Ti\n0.398336 0.041943 0.250000 Zn\n0.898336 0.458057 0.750000 Zn\n0.601664 0.958057 0.750000 Zn\n0.101664 0.541943 0.250000 Zn\n0.027474 0.288796 0.878438 O\n0.527474 0.211204 0.121562 O\n0.972526 0.711204 0.378438 O\n0.472526 0.788796 0.621562 O\n0.972526 0.711204 0.121562 O\n0.472526 0.788796 0.878438 O\n0.027474 0.288796 0.621562 O\n0.527474 0.211204 0.378438 O\n0.492775 0.278244 0.885993 O\n0.992775 0.221756 0.114007 O\n0.507225 0.721756 0.385993 O\n0.007225 0.778244 0.614007 O\n0.507225 0.721756 0.114007 O\n0.007225 0.778244 0.885993 O\n0.492775 0.278244 0.614007 O\n0.992775 0.221756 0.385993 O\n0.791926 0.442341 0.250000 O\n0.291926 0.057659 0.750000 O\n0.208074 0.557659 0.750000 O\n0.708074 0.942341 0.250000 O\n0.759073 0.040058 0.598806 O\n0.259073 0.459942 0.401194 O\n0.240927 0.959942 0.098806 O\n0.740927 0.540058 0.901194 O\n0.240927 0.959942 0.401194 O\n0.740927 0.540058 0.598806 O\n0.759073 0.040058 0.901194 O\n0.259073 0.459942 0.098806 O\n",
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"formula_full": "Ti12 Zn4 O28",
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{
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"created_at": "2022-09-04T14:45:23.988250Z",
"structure_string": "Sr4 Nb2 In2 O12\n1.0\n5.851394 0.000000 0.000000\n0.000000 5.797151 0.000000\n0.000000 5.807609 8.213627\nSr Nb In O\n4 2 2 12\ndirect\n0.034053 0.241918 0.250808 Sr\n0.534053 0.758082 0.249192 Sr\n0.465947 0.241918 0.750808 Sr\n0.965947 0.758082 0.749192 Sr\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.519381 0.664051 0.760340 O\n0.019381 0.335949 0.739660 O\n0.480619 0.335949 0.239660 O\n0.980619 0.664051 0.260340 O\n0.795415 0.813964 0.461708 O\n0.295415 0.186036 0.038292 O\n0.204585 0.186036 0.538292 O\n0.704585 0.813964 0.961708 O\n0.224065 0.744064 0.958621 O\n0.724065 0.255936 0.541379 O\n0.775935 0.255936 0.041379 O\n0.275935 0.744064 0.458621 O\n",
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{
"id": "mp-1221608",
"created_at": "2022-09-04T14:45:18.364266Z",
"structure_string": "Mo6 Pb1 Se4 S4\n1.0\n6.711331 0.000000 0.000000\n0.121114 6.767517 0.000000\n0.158064 0.201783 6.811761\nMo Pb Se S\n6 1 4 4\ndirect\n0.566188 0.238944 0.426667 Mo\n0.423030 0.561751 0.237935 Mo\n0.231819 0.417633 0.564397 Mo\n0.436912 0.761172 0.575578 Mo\n0.579025 0.433425 0.765388 Mo\n0.770533 0.575747 0.436793 Mo\n0.999395 0.007044 0.991609 Pb\n0.626080 0.882053 0.245664 Se\n0.244955 0.620302 0.880866 Se\n0.237972 0.239242 0.248197 Se\n0.762729 0.755439 0.753687 Se\n0.130675 0.729362 0.381953 S\n0.383423 0.127672 0.734650 S\n0.735501 0.384479 0.132518 S\n0.871766 0.265736 0.624100 S\n",
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"formula_anonymous": "AB4C4D6",
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"energy_per_atom": -7.440654178666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.70981268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.072000Z",
"spacegroup": 1
},
{
"id": "mp-25886",
"created_at": "2022-09-04T14:45:27.424654Z",
"structure_string": "Cu2 P2 O8\n1.0\n0.000000 4.787779 5.425491\n2.729800 0.000000 5.425491\n2.729800 4.787779 0.000000\nCu P O\n2 2 8\ndirect\n0.026006 0.473994 0.026006 Cu\n0.776006 0.223994 0.776006 Cu\n0.389234 0.110766 0.389234 P\n0.139234 0.860766 0.139234 P\n0.003572 0.177981 0.060983 O\n0.604182 0.759542 0.356183 O\n0.356183 0.280092 0.604182 O\n0.969908 0.893817 0.490458 O\n0.490458 0.645818 0.969908 O\n0.072019 0.246428 0.492537 O\n0.060983 0.757464 0.003572 O\n0.492536 0.189017 0.072019 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P",
"density": 3.7121196105101117,
"density_atomic": 0.08461498426969905,
"volume": 141.81885281396012,
"volume_molar": 7.1171091172282495,
"formula_full": "Cu2 P2 O8",
"formula_reduced": "CuPO4",
"formula_anonymous": "ABC4",
"energy": -80.22572683,
"energy_per_atom": -6.685477235833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.72972683,
"band_gap": 0.0078999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.021000Z",
"spacegroup": 43
}
]
}