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{
"id": "mp-753912",
"created_at": "2022-09-04T14:42:49.423389Z",
"structure_string": "Ca2 Tb4 O8\n1.0\n1.671859 -5.567558 0.000000\n1.671859 5.567558 0.000000\n0.000000 0.000000 11.034549\nCa Tb O\n2 4 8\ndirect\n0.889586 0.110414 0.250000 Ca\n0.110414 0.889586 0.750000 Ca\n0.632530 0.367470 0.425378 Tb\n0.632530 0.367470 0.074622 Tb\n0.367470 0.632530 0.574622 Tb\n0.367470 0.632530 0.925378 Tb\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.733651 0.266349 0.613205 O\n0.531627 0.468373 0.250000 O\n0.468373 0.531627 0.750000 O\n0.266349 0.733651 0.386795 O\n0.733651 0.266349 0.886795 O\n0.266349 0.733651 0.113205 O\n",
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{
"id": "mp-753913",
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"structure_string": "Li8 Mn4 O8 F4\n1.0\n5.223552 -0.000010 0.100598\n-2.611785 4.439336 -0.050288\n-1.561597 0.000027 9.706875\nLi Mn O F\n8 4 8 4\ndirect\n0.195845 0.872367 0.506233 Li\n0.000001 0.500003 0.000000 Li\n0.068372 0.136743 0.250000 Li\n0.676521 0.872366 0.993768 Li\n0.500002 0.500003 0.500000 Li\n0.323483 0.127640 0.006233 Li\n0.931630 0.863261 0.750000 Li\n0.804157 0.127638 0.493766 Li\n0.255520 0.511037 0.750002 Mn\n0.420242 0.840491 0.249999 Mn\n0.579748 0.159491 0.750000 Mn\n0.744478 0.488950 0.250000 Mn\n0.059038 0.804049 0.145842 O\n0.297981 0.824007 0.867983 O\n0.526027 0.824006 0.632017 O\n0.254992 0.195951 0.645842 O\n0.745008 0.804048 0.354157 O\n0.473974 0.175995 0.367984 O\n0.702020 0.175996 0.132016 O\n0.940960 0.195951 0.854158 O\n0.128791 0.485111 0.383368 F\n0.643676 0.514887 0.883367 F\n0.356325 0.485119 0.116632 F\n0.871210 0.514890 0.616632 F\n",
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"formula_full": "Li8 Mn4 O8 F4",
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{
"id": "mp-753914",
"created_at": "2022-09-04T14:44:18.107859Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n5.117062 0.000000 0.000000\n0.000000 8.783621 0.000000\n0.000000 5.721734 8.318157\nLi Mn P O\n2 4 4 16\ndirect\n0.561033 0.497088 0.004971 Li\n0.438967 0.497088 0.504971 Li\n0.057999 0.498866 0.242204 Mn\n0.453249 0.001579 0.758225 Mn\n0.546751 0.001579 0.258225 Mn\n0.942001 0.498866 0.742204 Mn\n0.543097 0.745998 0.129522 P\n0.955861 0.249792 0.621598 P\n0.044139 0.249792 0.121598 P\n0.456903 0.745998 0.629522 P\n0.837215 0.709051 0.175505 O\n0.657026 0.259568 0.643669 O\n0.389103 0.579175 0.278011 O\n0.913233 0.420284 0.113073 O\n0.069893 0.067552 0.759766 O\n0.483220 0.739994 0.981953 O\n0.930107 0.067552 0.259766 O\n0.023773 0.278805 0.459139 O\n0.535168 0.929765 0.600507 O\n0.342974 0.259568 0.143669 O\n0.610897 0.579175 0.778011 O\n0.976227 0.278805 0.959139 O\n0.162785 0.709051 0.675505 O\n0.516780 0.739994 0.481953 O\n0.464832 0.929765 0.100507 O\n0.086767 0.420284 0.613073 O\n",
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"formula_full": "Li2 Mn4 P4 O16",
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{
"id": "mp-753915",
"created_at": "2022-09-04T14:47:46.312475Z",
"structure_string": "Cr8 O2 F12\n1.0\n7.221259 0.000000 0.000000\n0.000000 7.221259 0.000000\n0.000000 0.000000 5.320490\nCr O F\n8 2 12\ndirect\n0.000000 0.247963 0.313145 Cr\n0.747963 0.500000 0.813145 Cr\n0.252037 0.500000 0.813145 Cr\n0.000000 0.752037 0.313145 Cr\n0.500000 0.747963 0.186855 Cr\n0.247963 0.000000 0.686855 Cr\n0.752037 0.000000 0.686855 Cr\n0.500000 0.252037 0.186855 Cr\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.716064 0.283936 0.500000 F\n0.283936 0.283936 0.500000 F\n0.000000 0.500000 0.651642 F\n0.000000 0.500000 0.151642 F\n0.283936 0.716064 0.500000 F\n0.716064 0.716064 0.500000 F\n0.783936 0.783936 0.000000 F\n0.216064 0.783936 0.000000 F\n0.500000 0.000000 0.848358 F\n0.500000 0.000000 0.348358 F\n0.783936 0.216064 0.000000 F\n0.216064 0.216064 0.000000 F\n",
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"volume": 277.445365644788,
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"formula_full": "Cr8 O2 F12",
"formula_reduced": "Cr4OF6",
"formula_anonymous": "AB4C6",
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"updated_at": "2021-11-28T01:38:19.503000Z",
"spacegroup": 137
},
{
"id": "mp-753916",
"created_at": "2022-09-04T14:44:31.332506Z",
"structure_string": "V6 Fe2 O16\n1.0\n6.290217 0.000000 0.000000\n2.242833 7.229856 0.000000\n2.941644 3.050220 6.284335\nV Fe O\n6 2 16\ndirect\n0.793866 0.443457 0.732138 V\n0.801566 0.949574 0.700808 V\n0.603238 0.707370 0.281175 V\n0.396762 0.292630 0.718825 V\n0.198434 0.050426 0.299192 V\n0.206134 0.556543 0.267862 V\n0.592497 0.199409 0.308160 Fe\n0.407503 0.800591 0.691840 Fe\n0.745083 0.706255 0.698721 O\n0.727384 0.222470 0.700257 O\n0.895750 0.092475 0.363884 O\n0.885748 0.600629 0.353975 O\n0.717304 0.814716 0.012499 O\n0.727656 0.317084 0.995093 O\n0.480780 0.068121 0.650001 O\n0.481800 0.539072 0.656613 O\n0.518200 0.460928 0.343387 O\n0.519220 0.931879 0.349999 O\n0.272344 0.682916 0.004907 O\n0.282696 0.185284 0.987501 O\n0.104250 0.907525 0.636116 O\n0.114252 0.399371 0.646025 O\n0.254917 0.293745 0.301279 O\n0.272616 0.777530 0.299743 O\n",
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],
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"formula_full": "V6 Fe2 O16",
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"spacegroup": 2
},
{
"id": "mp-753917",
"created_at": "2022-09-04T14:48:18.988270Z",
"structure_string": "Y4 Hf2 O10\n1.0\n2.763727 5.904818 0.000000\n-2.763727 5.904818 0.000000\n0.000000 3.020087 7.079592\nY Hf O\n4 2 10\ndirect\n0.365210 0.356648 0.748463 Y\n0.356648 0.365211 0.248463 Y\n0.643352 0.634790 0.751537 Y\n0.634789 0.643352 0.251537 Y\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.250967 0.600667 0.955839 O\n0.600667 0.250967 0.455839 O\n0.977011 0.675386 0.645226 O\n0.324614 0.022989 0.854774 O\n0.675386 0.977011 0.145226 O\n0.022989 0.324614 0.354774 O\n0.399333 0.749033 0.544161 O\n0.824466 0.175534 0.750000 O\n0.749033 0.399333 0.044161 O\n0.175534 0.824466 0.250000 O\n",
"nsites": 16,
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],
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"formula_full": "Y4 Hf2 O10",
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{
"id": "mp-753918",
"created_at": "2022-09-04T14:45:24.612175Z",
"structure_string": "Li2 Cr4 P4 O16\n1.0\n4.902667 0.000000 0.000000\n0.000000 6.553879 0.000000\n0.000000 0.000000 8.821797\nLi Cr P O\n2 4 4 16\ndirect\n0.197816 0.000000 0.336780 Li\n0.802184 0.000000 0.836780 Li\n0.255357 0.741405 0.998131 Cr\n0.255357 0.258595 0.998131 Cr\n0.744643 0.741405 0.498131 Cr\n0.744643 0.258595 0.498131 Cr\n0.712659 0.000000 0.178241 P\n0.223538 0.500000 0.320135 P\n0.287341 0.000000 0.678241 P\n0.776462 0.500000 0.820135 P\n0.572480 0.805780 0.123415 O\n0.572480 0.194220 0.123415 O\n0.194406 0.500000 0.140914 O\n0.020626 0.000000 0.130214 O\n0.524570 0.500000 0.376898 O\n0.682930 0.000000 0.359845 O\n0.081018 0.302719 0.375354 O\n0.081018 0.697281 0.375354 O\n0.427520 0.805780 0.623415 O\n0.427520 0.194220 0.623415 O\n0.805594 0.500000 0.640914 O\n0.979374 0.000000 0.630214 O\n0.475430 0.500000 0.876898 O\n0.317070 0.000000 0.859845 O\n0.918982 0.302719 0.875354 O\n0.918982 0.697281 0.875354 O\n",
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{
"id": "mp-753919",
"created_at": "2022-09-04T14:39:13.070628Z",
"structure_string": "Li4 Co3 Cu1 O8\n1.0\n5.174455 -2.916153 0.000000\n5.174455 2.916153 0.000000\n3.531007 0.000000 4.776079\nLi Co Cu O\n4 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Cu\n0.753795 0.753795 0.262301 O\n0.753795 0.262301 0.753795 O\n0.262301 0.753795 0.753795 O\n0.255852 0.255852 0.255852 O\n0.744148 0.744148 0.744148 O\n0.737699 0.246205 0.246205 O\n0.246205 0.737699 0.246205 O\n0.246205 0.246205 0.737699 O\n",
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{
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"structure_string": "Tm2 Se1 O2\n1.0\n1.891840 -3.276763 0.000000\n1.891840 3.276763 0.000000\n0.000000 0.000000 6.753521\nTm Se O\n2 1 2\ndirect\n0.333333 0.666667 0.792078 Tm\n0.666667 0.333333 0.207922 Tm\n0.000000 0.000000 0.500000 Se\n0.333333 0.666667 0.125510 O\n0.666667 0.333333 0.874490 O\n",
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{
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"structure_string": "Sb11 S18\n1.0\n6.861754 0.000000 0.000000\n2.197613 7.413895 0.000000\n2.358864 3.255556 14.892793\nSb S\n11 18\ndirect\n0.284757 0.215543 0.922302 Sb\n0.146997 0.866799 0.196599 Sb\n0.525157 0.576364 0.609993 Sb\n0.483377 0.933583 0.386221 Sb\n0.282627 0.717681 0.920753 Sb\n0.714932 0.291247 0.067776 Sb\n0.152421 0.366221 0.193157 Sb\n0.522932 0.056068 0.608944 Sb\n0.493808 0.426830 0.393063 Sb\n0.888182 0.125351 0.801268 Sb\n0.721617 0.786250 0.064493 Sb\n0.984862 0.997464 0.002627 S\n0.140255 0.317805 0.774135 S\n0.533717 0.422069 0.876539 S\n0.198064 0.773921 0.358592 S\n0.717789 0.586930 0.460463 S\n0.977756 0.508331 0.005152 S\n0.141677 0.832671 0.772762 S\n0.286064 0.910952 0.538251 S\n0.754732 0.736316 0.656491 S\n0.442167 0.082876 0.127977 S\n0.548532 0.918155 0.887748 S\n0.200287 0.266497 0.356467 S\n0.717763 0.091477 0.459626 S\n0.866835 0.176123 0.221754 S\n0.279880 0.410738 0.537047 S\n0.799361 0.227981 0.641973 S\n0.445329 0.575169 0.126364 S\n0.871165 0.676288 0.223376 S\n",
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"spacegroup": 1
},
{
"id": "mp-753922",
"created_at": "2022-09-04T14:44:10.693553Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.303757 0.000000 0.000000\n-0.215416 6.354566 0.000000\n-0.267243 -0.254842 6.349434\nLi Mn O F\n2 6 2 10\ndirect\n0.491697 0.502549 0.517358 Li\n0.003415 0.015034 0.023901 Li\n0.728962 0.444881 0.915734 Mn\n0.065517 0.243687 0.548074 Mn\n0.587364 0.076075 0.261284 Mn\n0.436721 0.904636 0.751839 Mn\n0.929624 0.761764 0.426607 Mn\n0.261935 0.564167 0.057268 Mn\n0.909133 0.063883 0.319185 O\n0.461727 0.594809 0.818436 O\n0.682989 0.096390 0.912411 F\n0.062423 0.310484 0.902173 F\n0.404247 0.180173 0.544509 F\n0.821034 0.475424 0.585941 F\n0.188109 0.538331 0.390789 F\n0.542512 0.401372 0.203313 F\n0.091136 0.916896 0.702836 F\n0.581728 0.797618 0.452298 F\n0.932795 0.680853 0.077189 F\n0.316933 0.930971 0.088852 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.691951929718946,
"density_atomic": 0.07863386530789027,
"volume": 254.34334076914777,
"volume_molar": 7.658456997402272,
"formula_full": "Li2 Mn6 O2 F10",
"formula_reduced": "LiMn3OF5",
"formula_anonymous": "ABC3D5",
"energy": -142.57365536,
"energy_per_atom": -7.128682768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.57165536,
"band_gap": 1.5052,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0005351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.896000Z",
"spacegroup": 1
},
{
"id": "mp-753923",
"created_at": "2022-09-04T14:42:15.508330Z",
"structure_string": "Cs6 Ho2 O6\n1.0\n6.453620 4.042784 0.000000\n-6.453620 4.042784 0.000000\n0.000000 1.492560 7.471189\nCs Ho O\n6 2 6\ndirect\n0.638643 0.638643 0.651451 Cs\n0.795017 0.204983 0.500000 Cs\n0.204983 0.795017 0.500000 Cs\n0.737766 0.262234 0.000000 Cs\n0.262234 0.737766 0.000000 Cs\n0.361357 0.361357 0.348549 Cs\n0.827376 0.827376 0.148833 Ho\n0.172624 0.172624 0.851167 Ho\n0.902261 0.902261 0.854148 O\n0.835599 0.565542 0.265093 O\n0.565542 0.835599 0.265093 O\n0.434458 0.164401 0.734907 O\n0.164401 0.434458 0.734907 O\n0.097739 0.097739 0.145852 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Ho",
"O"
],
"chemical_system": "Cs-Ho-O",
"density": 5.210444664857901,
"density_atomic": 0.035910742844413916,
"volume": 389.8554830975257,
"volume_molar": 16.76974710907929,
"formula_full": "Cs6 Ho2 O6",
"formula_reduced": "Cs3HoO3",
"formula_anonymous": "AB3C3",
"energy": -75.08684314,
"energy_per_atom": -5.363345938571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.96484314,
"band_gap": 2.1915,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.044000Z",
"spacegroup": 12
}
]
}