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{
"id": "mp-754339",
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"structure_string": "Li1 Sb1 Te2 W1 O12\n1.0\n5.149446 0.000000 0.000000\n-0.008202 5.342189 0.000000\n-0.023958 -0.391112 7.426135\nLi Sb Te W O\n1 1 2 1 12\ndirect\n0.998942 0.474329 0.762206 Li\n0.498569 0.506808 0.492215 Sb\n0.502434 0.508608 0.000377 Te\n0.000138 0.002845 0.495231 Te\n0.002562 0.009796 0.001210 W\n0.308202 0.186471 0.433379 O\n0.104479 0.010110 0.750217 O\n0.305074 0.814046 0.052000 O\n0.174503 0.690992 0.437709 O\n0.808536 0.697784 0.934021 O\n0.373863 0.508340 0.754379 O\n0.630342 0.507488 0.240208 O\n0.192896 0.317420 0.049908 O\n0.818632 0.315341 0.559253 O\n0.700956 0.207467 0.938100 O\n0.884917 0.008390 0.243937 O\n0.694956 0.819365 0.562847 O\n",
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{
"id": "mp-754340",
"created_at": "2022-09-04T14:42:59.056343Z",
"structure_string": "Li4 Ti3 Cr3 W2 O16\n1.0\n2.982672 5.176691 0.000000\n-2.982672 5.176691 0.000000\n0.000000 0.189885 9.840999\nLi Ti Cr W O\n4 3 3 2 16\ndirect\n0.664778 0.664778 0.103027 Li\n0.998847 0.998847 0.007917 Li\n0.996651 0.996651 0.505478 Li\n0.333499 0.333499 0.599509 Li\n0.337553 0.835396 0.784585 Ti\n0.835396 0.337553 0.784585 Ti\n0.169067 0.169067 0.285766 Ti\n0.829815 0.829815 0.788303 Cr\n0.171132 0.660710 0.286752 Cr\n0.660710 0.171132 0.286752 Cr\n0.668663 0.668663 0.511786 W\n0.336325 0.336325 0.014571 W\n0.325882 0.840827 0.397115 O\n0.518829 0.518829 0.659118 O\n0.661437 0.661437 0.894690 O\n0.999340 0.999340 0.690032 O\n0.004004 0.004004 0.191592 O\n0.840827 0.325882 0.397115 O\n0.516932 0.963341 0.662354 O\n0.963341 0.516932 0.662354 O\n0.162999 0.162999 0.895052 O\n0.836201 0.836201 0.401334 O\n0.038765 0.478905 0.160806 O\n0.478905 0.038765 0.160806 O\n0.326849 0.326849 0.393081 O\n0.163031 0.675128 0.901993 O\n0.483142 0.483142 0.163768 O\n0.675128 0.163031 0.901993 O\n",
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"volume_molar": 6.536116644738562,
"formula_full": "Li4 Ti3 Cr3 W2 O16",
"formula_reduced": "Li4Ti3Cr3(WO8)2",
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{
"id": "mp-754341",
"created_at": "2022-09-04T14:40:54.230330Z",
"structure_string": "Ho6 Te3 O18\n1.0\n4.578620 -7.930402 0.000000\n4.578620 7.930402 0.000000\n0.000000 0.000000 5.184058\nHo Te O\n6 3 18\ndirect\n0.000000 0.622542 0.000000 Ho\n0.000000 0.285536 0.500000 Ho\n0.377458 0.377458 0.000000 Ho\n0.285536 0.000000 0.500000 Ho\n0.714464 0.714464 0.500000 Ho\n0.622542 0.000000 0.000000 Ho\n0.333333 0.666667 0.504976 Te\n0.000000 0.000000 0.000000 Te\n0.666667 0.333333 0.495024 Te\n0.082086 0.880993 0.790560 O\n0.222816 0.758927 0.291394 O\n0.132718 0.543508 0.718550 O\n0.410790 0.867282 0.718550 O\n0.119007 0.201093 0.790560 O\n0.241073 0.463889 0.291394 O\n0.536111 0.777184 0.291394 O\n0.201093 0.119007 0.209440 O\n0.456492 0.589210 0.718550 O\n0.463889 0.241073 0.708606 O\n0.798907 0.917914 0.790560 O\n0.589210 0.456492 0.281450 O\n0.543508 0.132718 0.281450 O\n0.917914 0.798907 0.209440 O\n0.777184 0.536111 0.708606 O\n0.758927 0.222816 0.708606 O\n0.867282 0.410790 0.281450 O\n0.880993 0.082086 0.209440 O\n",
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"formula_full": "Ho6 Te3 O18",
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"updated_at": "2021-11-28T01:34:59.385000Z",
"spacegroup": 150
},
{
"id": "mp-754342",
"created_at": "2022-09-04T14:43:09.626152Z",
"structure_string": "Sc2 Fe2 O6\n1.0\n1.684694 -2.917976 0.000000\n1.684694 2.917976 0.000000\n0.000000 0.000000 11.944255\nSc Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.333333 0.666667 0.581363 O\n0.333333 0.666667 0.918637 O\n0.666667 0.333333 0.418637 O\n0.666667 0.333333 0.081363 O\n",
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"formula_full": "Sc2 Fe2 O6",
"formula_reduced": "ScFeO3",
"formula_anonymous": "ABC3",
"energy": -86.94239036,
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"spacegroup": 194
},
{
"id": "mp-754343",
"created_at": "2022-09-04T14:48:10.962364Z",
"structure_string": "Li3 Co2 Sb1 O6\n1.0\n1.537069 6.422710 0.000000\n-1.537069 6.422710 0.000000\n0.000000 1.666907 5.992961\nLi Co Sb O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.675678 0.675678 0.683753 Li\n0.324322 0.324322 0.316247 Li\n0.682280 0.682280 0.127551 Co\n0.317720 0.317720 0.872449 Co\n0.000000 0.000000 0.500000 Sb\n0.157634 0.157634 0.401810 O\n0.840058 0.840058 0.083092 O\n0.842366 0.842366 0.598190 O\n0.500770 0.500770 0.722127 O\n0.499230 0.499230 0.277873 O\n0.159942 0.159942 0.916908 O\n",
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"volume": 118.32680113818407,
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"formula_full": "Li3 Co2 Sb1 O6",
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"spacegroup": 12
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{
"id": "mp-754344",
"created_at": "2022-09-04T14:41:26.911499Z",
"structure_string": "Li1 Zn1 O2\n1.0\n4.916014 -1.500521 0.000000\n4.916014 1.500521 0.000000\n4.458008 0.000000 2.558304\nLi Zn O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zn\n0.254283 0.254283 0.254283 O\n0.745717 0.745717 0.745717 O\n",
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"volume": 37.74307971869602,
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"formula_full": "Li1 Zn1 O2",
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"updated_at": "2021-11-28T01:35:21.726000Z",
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{
"id": "mp-754345",
"created_at": "2022-09-04T14:45:30.965918Z",
"structure_string": "Li2 Ta2 O6\n1.0\n5.444507 0.000000 0.000000\n0.000000 5.444507 0.000000\n0.000000 0.000000 3.942623\nLi Ta O\n2 2 6\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 O\n0.683873 0.183873 0.000000 O\n0.183873 0.316127 0.000000 O\n0.500000 0.500000 0.500000 O\n0.816127 0.683873 0.000000 O\n0.316127 0.816127 0.000000 O\n",
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"volume": 116.86981919174187,
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"formula_full": "Li2 Ta2 O6",
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{
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"created_at": "2022-09-04T14:45:12.413835Z",
"structure_string": "Sr1 Li1 La3 Mn1 O8\n1.0\n2.713773 -6.325685 0.000000\n2.713773 6.325685 0.000000\n0.000000 0.000000 5.443256\nSr Li La Mn O\n1 1 3 1 8\ndirect\n0.641139 0.358861 0.000000 Sr\n0.504951 0.495049 0.500000 Li\n0.860087 0.139913 0.500000 La\n0.366619 0.633381 0.000000 La\n0.136970 0.863030 0.500000 La\n0.000091 0.999909 0.000000 Mn\n0.751818 0.758513 0.755937 O\n0.751818 0.758513 0.244063 O\n0.241487 0.248182 0.755937 O\n0.241487 0.248182 0.244063 O\n0.841645 0.158355 0.000000 O\n0.316963 0.683037 0.500000 O\n0.681448 0.318552 0.500000 O\n0.163598 0.836402 0.000000 O\n",
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{
"id": "mp-754347",
"created_at": "2022-09-04T14:46:05.796034Z",
"structure_string": "Li4 V4 B4 O16\n1.0\n8.176714 0.000003 0.074798\n-0.000010 4.852200 0.000117\n-2.394312 0.000191 7.971640\nLi V B O\n4 4 4 16\ndirect\n0.124889 0.827762 0.989270 Li\n0.233993 0.311139 0.492438 Li\n0.624859 0.172257 0.989304 Li\n0.734005 0.688821 0.492445 Li\n0.975775 0.679992 0.242564 V\n0.364587 0.815298 0.742002 V\n0.475788 0.320023 0.242530 V\n0.864498 0.184617 0.742117 V\n0.246607 0.309628 0.868042 B\n0.344936 0.805450 0.365379 B\n0.746595 0.690346 0.868058 B\n0.844913 0.194555 0.365450 B\n0.081070 0.196495 0.876883 O\n0.995905 0.343528 0.345943 O\n0.235555 0.610503 0.846911 O\n0.299883 0.180833 0.727418 O\n0.195174 0.722936 0.226659 O\n0.305432 0.717223 0.523171 O\n0.581110 0.803810 0.876913 O\n0.372602 0.105363 0.366990 O\n0.377462 0.230675 0.024985 O\n0.495916 0.656462 0.345927 O\n0.735455 0.389537 0.846884 O\n0.799881 0.819076 0.727425 O\n0.695186 0.277071 0.226685 O\n0.805437 0.282801 0.523246 O\n0.872615 0.894566 0.366976 O\n0.877469 0.769233 0.024983 O\n",
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"formula_full": "Li4 V4 B4 O16",
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{
"id": "mp-754348",
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"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n5.164267 0.000000 0.000000\n1.706243 5.702565 0.000000\n1.726737 1.033494 7.609277\nLi Cr Fe O\n6 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.001831 0.164631 0.333451 Li\n0.000000 0.500000 0.000000 Li\n0.001927 0.330762 0.667673 Li\n0.998073 0.669238 0.332327 Li\n0.998169 0.835369 0.666549 Li\n0.500000 0.000000 0.500000 Cr\n0.499237 0.165370 0.833174 Cr\n0.500763 0.834630 0.166826 Cr\n0.499544 0.334715 0.166443 Fe\n0.500000 0.500000 0.500000 Fe\n0.500456 0.665285 0.833557 Fe\n0.725580 0.006139 0.253434 O\n0.273357 0.160371 0.080197 O\n0.270862 0.327199 0.415011 O\n0.725015 0.171773 0.586114 O\n0.272507 0.663498 0.082259 O\n0.729511 0.506585 0.250595 O\n0.270489 0.493415 0.749405 O\n0.727493 0.336502 0.917741 O\n0.274985 0.828227 0.413886 O\n0.729138 0.672801 0.584989 O\n0.726643 0.839629 0.919803 O\n0.274420 0.993861 0.746566 O\n",
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"formula_full": "Li6 Cr3 Fe3 O12",
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{
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"structure_string": "Gd2 O2 F2\n1.0\n3.925634 0.000000 0.000000\n0.000000 3.925634 0.000000\n0.000000 0.000000 5.600655\nGd O F\n2 2 2\ndirect\n0.000000 0.500000 0.711725 Gd\n0.500000 0.000000 0.288275 Gd\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.67690245,
"band_gap": 2.9256,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9993534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.876000Z",
"spacegroup": 129
},
{
"id": "mp-754350",
"created_at": "2022-09-04T14:42:28.008446Z",
"structure_string": "V5 Cr1 O12\n1.0\n4.612092 5.082754 0.000000\n-4.612092 5.082754 0.000000\n0.000000 1.969859 5.334648\nV Cr O\n5 1 12\ndirect\n0.082076 0.917924 0.000000 V\n0.794885 0.607025 0.501111 V\n0.603283 0.808555 0.990683 V\n0.392975 0.205115 0.498889 V\n0.191445 0.396717 0.009317 V\n0.916116 0.083884 0.500000 Cr\n0.959888 0.811230 0.391536 O\n0.916628 0.373228 0.506792 O\n0.823488 0.967018 0.876478 O\n0.630125 0.652930 0.305966 O\n0.626772 0.083372 0.493208 O\n0.658915 0.616696 0.802764 O\n0.347070 0.369875 0.694034 O\n0.359615 0.908338 0.036269 O\n0.383304 0.341085 0.197236 O\n0.188770 0.040112 0.608464 O\n0.091662 0.640385 0.963731 O\n0.032982 0.176512 0.123522 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 3.310949173750072,
"density_atomic": 0.07196804220915656,
"volume": 250.11101382593733,
"volume_molar": 8.367798504922781,
"formula_full": "V5 Cr1 O12",
"formula_reduced": "V5CrO12",
"formula_anonymous": "AB5C12",
"energy": -157.09425829,
"energy_per_atom": -8.72745879388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.35125829,
"band_gap": 0.9077000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.531000Z",
"spacegroup": 5
}
]
}