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{
"id": "mp-1345066",
"created_at": "2022-09-04T14:45:43.043071Z",
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{
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"spacegroup": 225
},
{
"id": "mp-30387",
"created_at": "2022-09-04T14:45:43.047131Z",
"structure_string": "Ho1 Au4\n1.0\n-3.398144 3.398144 2.113149\n3.398144 -3.398144 2.113149\n3.398144 3.398144 -2.113149\nHo Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.401312 0.801076 0.202388 Au\n0.598688 0.198924 0.797612 Au\n0.198924 0.401312 0.600235 Au\n0.801076 0.598688 0.399765 Au\n",
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"spacegroup": 87
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{
"id": "mp-571535",
"created_at": "2022-09-04T14:45:43.053583Z",
"structure_string": "Cd8 I16\n1.0\n2.166781 -3.752976 0.000000\n2.166781 3.752976 0.000000\n0.000000 0.000000 59.299389\nCd I\n8 16\ndirect\n0.333333 0.666667 0.656214 Cd\n0.000000 0.000000 0.781236 Cd\n0.333333 0.666667 0.906224 Cd\n0.666667 0.333333 0.031273 Cd\n0.333333 0.666667 0.406228 Cd\n0.333333 0.666667 0.531268 Cd\n0.666667 0.333333 0.281269 Cd\n0.333333 0.666667 0.156224 Cd\n0.333333 0.666667 0.752132 I\n0.000000 0.000000 0.627139 I\n0.666667 0.333333 0.185324 I\n0.000000 0.000000 0.252200 I\n0.666667 0.333333 0.435325 I\n0.333333 0.666667 0.310369 I\n0.333333 0.666667 0.060372 I\n0.000000 0.000000 0.127146 I\n0.666667 0.333333 0.685316 I\n0.666667 0.333333 0.810348 I\n0.000000 0.000000 0.877144 I\n0.666667 0.333333 0.560367 I\n0.000000 0.000000 0.377153 I\n0.666667 0.333333 0.935326 I\n0.000000 0.000000 0.002203 I\n0.000000 0.000000 0.502200 I\n",
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"elements": [
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{
"id": "mp-866204",
"created_at": "2022-09-04T14:45:43.055778Z",
"structure_string": "Pm2 Si1 Hg1\n1.0\n0.000000 3.707784 3.707784\n3.707784 0.000000 3.707784\n3.707784 3.707784 0.000000\nPm Si Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Hg\n",
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"density": 8.448343393497838,
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"formula_full": "Pm2 Si1 Hg1",
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"updated_at": "2021-11-28T01:37:11.333000Z",
"spacegroup": 225
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{
"id": "mp-1096133",
"created_at": "2022-09-04T14:45:43.063326Z",
"structure_string": "Mg1 V1 Ru2\n1.0\n-4.761351 5.975253 8.748090\n4.761351 -5.975253 8.748090\n4.761351 5.975253 -8.748090\nMg V Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 V\n0.000000 0.285315 0.285315 Ru\n0.000000 0.714685 0.714685 Ru\n",
"nsites": 4,
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"elements": [
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"density": 0.46267356609350613,
"density_atomic": 0.004017910521109194,
"volume": 995.5423295229955,
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"formula_full": "Mg1 V1 Ru2",
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"updated_at": "2021-11-28T01:37:15.094000Z",
"spacegroup": 71
},
{
"id": "mp-1276200",
"created_at": "2022-09-04T14:45:43.069755Z",
"structure_string": "Li6 Mn2 O2 F8\n1.0\n-1.879568 4.914342 0.311208\n1.880230 -0.305370 -5.176094\n-7.519606 -0.000007 0.000003\nLi Mn O F\n6 2 2 8\ndirect\n0.637519 0.720480 0.770723 Li\n0.637642 0.720749 0.270829 Li\n0.740721 0.335186 0.398643 Li\n0.740563 0.335277 0.898636 Li\n0.215933 0.589510 0.593365 Li\n0.215717 0.589579 0.093436 Li\n0.014546 0.015182 0.000185 Mn\n0.014882 0.015196 0.500013 Mn\n0.960642 0.009419 0.762165 O\n0.961005 0.009559 0.262101 O\n0.836856 0.392535 0.638947 F\n0.836720 0.392414 0.139030 F\n0.353842 0.254066 0.475312 F\n0.353590 0.254063 0.975136 F\n0.667311 0.747518 0.520130 F\n0.667341 0.747413 0.019846 F\n0.238822 0.691924 0.363293 F\n0.238697 0.691939 0.863267 F\n",
"nsites": 18,
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"elements": [
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"density": 2.923580094667464,
"density_atomic": 0.09445726667468625,
"volume": 190.56236363468528,
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"formula_full": "Li6 Mn2 O2 F8",
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{
"id": "mp-684730",
"created_at": "2022-09-04T14:45:43.070661Z",
"structure_string": "Eu2 Ti4 Cd2 O12 F2\n1.0\n-3.598408 3.697234 5.128336\n3.598408 -3.697234 5.128336\n3.598408 3.697234 -5.128336\nEu Ti Cd O F\n2 4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.579164 0.829164 0.750000 O\n0.175291 0.420333 0.347132 O\n0.573201 0.420333 0.745042 O\n0.175291 0.828159 0.754958 O\n0.174762 0.424762 0.750000 O\n0.573201 0.828159 0.152868 O\n0.825238 0.575238 0.250000 O\n0.426799 0.171841 0.847132 O\n0.426799 0.579667 0.254958 O\n0.824709 0.171841 0.245042 O\n0.824709 0.579667 0.652868 O\n0.420836 0.170836 0.250000 O\n0.120410 0.870410 0.250000 F\n0.879590 0.129590 0.750000 F\n",
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{
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{
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"id": "mp-1218800",
"created_at": "2022-09-04T14:45:43.083589Z",
"structure_string": "Sr4 Ti10 Bi8 O36\n1.0\n5.507535 0.000000 0.000000\n-0.030730 5.537591 0.000000\n-0.035359 -2.729528 24.711243\nSr Ti Bi O\n4 10 8 36\ndirect\n0.502121 0.384620 0.748723 Sr\n0.504501 0.552281 0.080977 Sr\n0.008103 0.967493 0.918727 Sr\n0.995079 0.054957 0.081801 Sr\n0.498581 0.090390 0.161825 Ti\n0.506758 0.925442 0.833323 Ti\n0.003462 0.590585 0.161330 Ti\n0.009503 0.439491 0.834874 Ti\n0.500418 0.012169 0.001920 Ti\n0.001725 0.516128 0.000772 Ti\n0.497333 0.176055 0.337005 Ti\n0.507916 0.850799 0.662360 Ti\n0.004496 0.675551 0.336778 Ti\n0.997226 0.334015 0.662320 Ti\n0.530108 0.279680 0.551394 Bi\n0.469828 0.729910 0.448793 Bi\n0.971758 0.777553 0.551515 Bi\n0.028456 0.227750 0.448865 Bi\n0.510789 0.582284 0.253526 Bi\n0.017068 0.845826 0.736085 Bi\n0.989987 0.081894 0.253619 Bi\n0.520471 0.424785 0.913094 Bi\n0.207640 0.917759 0.170380 O\n0.788458 0.746123 0.832642 O\n0.290699 0.417915 0.170295 O\n0.702486 0.251270 0.835277 O\n0.456031 0.081555 0.081726 O\n0.541716 0.022643 0.920916 O\n0.040543 0.580447 0.081911 O\n0.935349 0.495032 0.920501 O\n0.254953 0.926562 0.313952 O\n0.746520 0.609633 0.682759 O\n0.244439 0.426573 0.314188 O\n0.757427 0.102174 0.683295 O\n0.242830 0.787157 0.994622 O\n0.747444 0.791212 0.008005 O\n0.249114 0.286513 0.993785 O\n0.748398 0.290500 0.008377 O\n0.558056 0.175175 0.241348 O\n0.446764 0.897536 0.759905 O\n0.940042 0.675125 0.241173 O\n0.034126 0.434206 0.760083 O\n0.284910 0.677105 0.850003 O\n0.716224 0.840258 0.153922 O\n0.221712 0.189606 0.846998 O\n0.781012 0.339774 0.154231 O\n0.442488 0.215739 0.407794 O\n0.553674 0.811716 0.591177 O\n0.058540 0.716513 0.407673 O\n0.945175 0.312944 0.591212 O\n0.234829 0.620478 0.672284 O\n0.771224 0.964308 0.328763 O\n0.253900 0.110442 0.671688 O\n0.728280 0.464086 0.328724 O\n0.248787 0.510064 0.502042 O\n0.751098 0.008408 0.498648 O\n0.250610 0.009773 0.501937 O\n0.748818 0.508017 0.498138 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sr-Ti",
"density": 6.779534139018601,
"density_atomic": 0.07695826361924364,
"volume": 753.6552576986278,
"volume_molar": 7.825203528233121,
"formula_full": "Sr4 Ti10 Bi8 O36",
"formula_reduced": "Sr2Ti5(Bi2O9)2",
"formula_anonymous": "A2B4C5D18",
"energy": -462.5089459,
"energy_per_atom": -7.9742921706896555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.7769459,
"band_gap": 2.0943,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.587000Z",
"spacegroup": 1
}
]
}