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{
"id": "mp-756720",
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{
"id": "mp-756719",
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"structure_string": "Li8 Ti2 Co6 O16\n1.0\n0.006594 -3.082260 5.076363\n1.653156 -2.551072 -5.054697\n8.607969 2.595395 5.097407\nLi Ti Co O\n8 2 6 16\ndirect\n0.250115 0.746328 0.249078 Li\n0.749886 0.253673 0.750921 Li\n0.752075 0.249798 0.248546 Li\n0.247924 0.750202 0.751454 Li\n0.750203 0.747067 0.748299 Li\n0.249796 0.252933 0.251701 Li\n0.252026 0.254191 0.751400 Li\n0.747974 0.745808 0.248600 Li\n0.500000 0.500000 0.500000 Ti\n0.000001 0.000000 0.000000 Ti\n0.000001 0.000001 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000001 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.356825 0.639483 0.893023 O\n0.861194 0.142813 0.392218 O\n0.138807 0.857187 0.607782 O\n0.643175 0.360517 0.106977 O\n0.885097 0.137916 0.886154 O\n0.381500 0.619475 0.382257 O\n0.618501 0.380524 0.617743 O\n0.114903 0.862084 0.113845 O\n0.857486 0.616218 0.384128 O\n0.356962 0.116970 0.883623 O\n0.381962 0.136892 0.383113 O\n0.878649 0.645534 0.881253 O\n0.643037 0.883030 0.116377 O\n0.142515 0.383782 0.615871 O\n0.121351 0.354466 0.118747 O\n0.618038 0.863108 0.616887 O\n",
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"formula_full": "Li8 Ti2 Co6 O16",
"formula_reduced": "Li4TiCo3O8",
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{
"id": "mp-756718",
"created_at": "2022-09-04T14:47:27.100261Z",
"structure_string": "Li8 Bi4 O10\n1.0\n5.540808 0.000000 0.000000\n-2.395082 -7.308621 0.000000\n-2.666398 0.769403 -7.482598\nLi Bi O\n8 4 10\ndirect\n0.326962 0.811249 0.471234 Li\n0.135539 0.989454 0.655317 Li\n0.140852 0.353591 0.337986 Li\n0.109869 0.671596 0.013056 Li\n0.890131 0.328404 0.986944 Li\n0.859148 0.646409 0.662014 Li\n0.864461 0.010546 0.344683 Li\n0.673038 0.188751 0.528766 Li\n0.346618 0.122980 0.121186 Bi\n0.315118 0.400749 0.752376 Bi\n0.684882 0.599251 0.247624 Bi\n0.653382 0.877020 0.878814 Bi\n0.970573 0.516628 0.177909 O\n0.484011 0.646073 0.641903 O\n0.467699 0.943607 0.297563 O\n0.041930 0.216218 0.532016 O\n0.955934 0.116597 0.126263 O\n0.044066 0.883403 0.873737 O\n0.958070 0.783782 0.467984 O\n0.532301 0.056393 0.702437 O\n0.515989 0.353927 0.358097 O\n0.029427 0.483372 0.822091 O\n",
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"formula_full": "Li8 Bi4 O10",
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{
"id": "mp-756717",
"created_at": "2022-09-04T14:47:57.035343Z",
"structure_string": "V4 Ge4 O16\n1.0\n4.307213 0.000476 -0.291927\n0.000520 4.727267 -0.000056\n0.789104 -0.000052 11.601953\nV Ge O\n4 4 16\ndirect\n0.500603 0.749928 0.070904 V\n0.999499 0.249936 0.429197 V\n0.000420 0.750093 0.570802 V\n0.499501 0.250050 0.929112 V\n0.999948 0.750109 0.821636 Ge\n0.500060 0.250131 0.678370 Ge\n0.499897 0.749842 0.321579 Ge\n0.000143 0.249888 0.178438 Ge\n0.230051 0.081434 0.307060 O\n0.269914 0.581475 0.193001 O\n0.269843 0.081429 0.806938 O\n0.230108 0.581438 0.692989 O\n0.769863 0.418558 0.307022 O\n0.730152 0.918572 0.193034 O\n0.730076 0.418587 0.806967 O\n0.769939 0.918614 0.692967 O\n0.251912 0.577023 0.438071 O\n0.248073 0.077026 0.061954 O\n0.251856 0.077057 0.561923 O\n0.248159 0.577063 0.938062 O\n0.751961 0.422886 0.061888 O\n0.748045 0.922896 0.438113 O\n0.751845 0.922964 0.938015 O\n0.748133 0.423001 0.561958 O\n",
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{
"id": "mp-756716",
"created_at": "2022-09-04T14:48:25.975027Z",
"structure_string": "Fe6 O10 F2\n1.0\n5.526655 0.000000 0.000000\n1.630262 5.284032 0.000000\n2.263459 1.652884 6.645867\nFe O F\n6 10 2\ndirect\n0.331187 0.347150 0.159637 Fe\n0.684258 0.642020 0.332583 Fe\n0.338377 0.346651 0.670121 Fe\n0.666620 0.671167 0.835892 Fe\n0.979086 0.993662 0.496115 Fe\n0.995923 0.004753 0.008119 Fe\n0.022495 0.640654 0.671679 O\n0.770358 0.768569 0.042253 O\n0.437916 0.434525 0.372444 O\n0.227656 0.235011 0.961248 O\n0.574495 0.571618 0.622549 O\n0.891179 0.885576 0.299930 O\n0.629307 0.026760 0.676212 O\n0.983759 0.343539 0.332085 O\n0.310178 0.706700 0.991441 O\n0.694297 0.313882 0.995971 O\n0.362117 0.964809 0.334303 F\n0.100794 0.102954 0.697419 F\n",
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"formula_full": "Fe6 O10 F2",
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{
"id": "mp-756715",
"created_at": "2022-09-04T14:42:45.569224Z",
"structure_string": "Gd6 In2 O12\n1.0\n4.688432 -4.876945 0.000000\n4.688432 4.876945 0.000000\n-0.384606 0.000000 6.754115\nGd In O\n6 2 12\ndirect\n0.560223 0.068189 0.253382 Gd\n0.068189 0.253382 0.560223 Gd\n0.746618 0.439777 0.931811 Gd\n0.253382 0.560223 0.068189 Gd\n0.931811 0.746618 0.439777 Gd\n0.439777 0.931811 0.746618 Gd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.689982 0.088635 0.931642 O\n0.911365 0.068358 0.310018 O\n0.403682 0.189318 0.534226 O\n0.068358 0.310018 0.911365 O\n0.534226 0.403682 0.189318 O\n0.810682 0.465774 0.596318 O\n0.189318 0.534226 0.403682 O\n0.465774 0.596318 0.810682 O\n0.931642 0.689982 0.088635 O\n0.596318 0.810682 0.465774 O\n0.088635 0.931642 0.689982 O\n0.310018 0.911365 0.068358 O\n",
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{
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"created_at": "2022-09-04T14:47:00.554543Z",
"structure_string": "Li5 Co5 Sn2 O12\n1.0\n4.583878 2.603312 0.000000\n-4.583878 2.603312 0.000000\n0.000000 2.049667 9.841507\nLi Co Sn O\n5 5 2 12\ndirect\n0.811979 0.682176 0.250789 Li\n0.670065 0.812653 0.743326 Li\n0.317824 0.188021 0.749211 Li\n0.187347 0.329935 0.256674 Li\n0.085786 0.914214 0.500000 Li\n0.915856 0.084144 0.000000 Co\n0.999514 0.503451 0.746632 Co\n0.496549 0.000486 0.253368 Co\n0.582435 0.417565 0.000000 Co\n0.418726 0.581274 0.500000 Co\n0.749242 0.250758 0.500000 Sn\n0.248995 0.751005 0.000000 Sn\n0.054538 0.238229 0.616782 O\n0.761771 0.945462 0.383218 O\n0.871397 0.373505 0.123598 O\n0.626495 0.128603 0.876402 O\n0.687093 0.527758 0.615332 O\n0.472242 0.312907 0.384668 O\n0.535949 0.713416 0.118704 O\n0.286584 0.464051 0.881296 O\n0.383323 0.845068 0.613536 O\n0.154932 0.616677 0.386464 O\n0.212370 0.031011 0.124202 O\n0.968989 0.787630 0.875798 O\n",
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{
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"structure_string": "Li5 Cr2 Co5 O12\n1.0\n4.467356 2.550828 0.000000\n-4.467356 2.550828 0.000000\n0.000000 1.770141 9.694782\nLi Cr Co O\n5 2 5 12\ndirect\n0.828774 0.670843 0.754844 Li\n0.675403 0.825412 0.241329 Li\n0.329157 0.171226 0.245156 Li\n0.174588 0.324597 0.758671 Li\n0.086511 0.913489 0.000000 Li\n0.752989 0.247011 0.000000 Cr\n0.244785 0.755215 0.500000 Cr\n0.914318 0.085682 0.500000 Co\n0.003765 0.508519 0.243779 Co\n0.491481 0.996235 0.756221 Co\n0.577804 0.422196 0.500000 Co\n0.422369 0.577631 0.000000 Co\n0.047901 0.232668 0.119201 O\n0.767332 0.952099 0.880799 O\n0.864669 0.386573 0.615100 O\n0.613427 0.135331 0.384900 O\n0.704341 0.526391 0.116263 O\n0.473609 0.295659 0.883737 O\n0.527726 0.709650 0.615370 O\n0.290350 0.472274 0.384630 O\n0.396955 0.867479 0.115500 O\n0.132521 0.603045 0.884500 O\n0.219113 0.039890 0.620849 O\n0.960110 0.780887 0.379151 O\n",
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{
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"structure_string": "Li4 Co5 Sn1 O12\n1.0\n4.333117 2.497510 0.000000\n-4.333117 2.497510 0.000000\n0.000000 1.605090 9.700315\nLi Co Sn O\n4 5 1 12\ndirect\n0.420955 0.753480 0.741094 Li\n0.246520 0.579045 0.258906 Li\n0.753480 0.420955 0.741094 Li\n0.579045 0.246520 0.258906 Li\n0.165533 0.834467 0.500000 Co\n0.666631 0.333369 0.000000 Co\n0.333369 0.666631 0.000000 Co\n0.834467 0.165533 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.321078 0.964190 0.111055 O\n0.035810 0.678922 0.888945 O\n0.525943 0.862447 0.399399 O\n0.862447 0.525943 0.399399 O\n0.137553 0.474057 0.600601 O\n0.791201 0.791201 0.601561 O\n0.474057 0.137553 0.600601 O\n0.964190 0.321078 0.111055 O\n0.607332 0.607332 0.110985 O\n0.678922 0.035810 0.888945 O\n0.392668 0.392668 0.889015 O\n0.208799 0.208799 0.398439 O\n",
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{
"id": "mp-756711",
"created_at": "2022-09-04T14:46:28.896370Z",
"structure_string": "Li8 Cr2 O8\n1.0\n7.789525 -0.042717 -0.006538\n-1.711240 2.664619 4.155613\n-0.637849 -3.069382 4.151430\nLi Cr O\n8 2 8\ndirect\n0.004340 0.240312 0.259159 Li\n0.206688 0.391057 0.783265 Li\n0.415908 0.916693 0.751696 Li\n0.440035 0.490829 0.240022 Li\n0.559967 0.509161 0.759975 Li\n0.584092 0.083299 0.248304 Li\n0.793315 0.608932 0.216734 Li\n0.995667 0.759682 0.740841 Li\n0.226419 0.837616 0.220094 Cr\n0.773587 0.162442 0.779856 Cr\n0.023203 0.842707 0.339136 O\n0.193522 0.626976 0.001263 O\n0.382443 0.697921 0.486135 O\n0.374720 0.193346 0.025933 O\n0.625275 0.806639 0.974081 O\n0.617566 0.302077 0.513874 O\n0.806485 0.373034 0.998748 O\n0.976768 0.157276 0.660882 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.576686893270803,
"density_atomic": 0.09714578108844013,
"volume": 185.28854056578183,
"volume_molar": 6.199075958345045,
"formula_full": "Li8 Cr2 O8",
"formula_reduced": "Li4CrO4",
"formula_anonymous": "AB4C4",
"energy": -113.28639144,
"energy_per_atom": -6.293688413333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.79239144,
"band_gap": 1.779,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0089233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.419000Z",
"spacegroup": 2
},
{
"id": "mp-756710",
"created_at": "2022-09-04T14:44:52.904074Z",
"structure_string": "Cr3 Fe2 O8\n1.0\n0.000000 4.228002 4.228002\n4.228002 0.000000 4.228002\n4.199703 4.199703 0.028299\nCr Fe O\n3 2 8\ndirect\n0.622114 0.138710 0.617062 Cr\n0.138710 0.622114 0.617062 Cr\n0.622114 0.622114 0.617062 Cr\n0.001829 0.001829 0.994513 Fe\n0.621917 0.621917 0.134247 Fe\n0.833288 0.383567 0.399577 O\n0.383567 0.383567 0.399577 O\n0.383567 0.833288 0.399577 O\n0.391559 0.391559 0.825322 O\n0.867717 0.867717 0.396848 O\n0.867768 0.398079 0.866384 O\n0.398079 0.867768 0.866384 O\n0.867768 0.867768 0.866384 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.390690257930414,
"density_atomic": 0.08687405451399145,
"volume": 149.64191636648306,
"volume_molar": 6.932036030423913,
"formula_full": "Cr3 Fe2 O8",
"formula_reduced": "Cr3(FeO4)2",
"formula_anonymous": "A2B3C8",
"energy": -110.50084074,
"energy_per_atom": -8.500064672307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.49584074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5804636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.804000Z",
"spacegroup": 160
},
{
"id": "mp-756709",
"created_at": "2022-09-04T14:39:58.539312Z",
"structure_string": "Mn4 O4 F8\n1.0\n5.115906 0.000000 0.000000\n0.000000 6.771375 0.000000\n0.000000 2.642366 7.461269\nMn O F\n4 4 8\ndirect\n0.933460 0.349595 0.325570 Mn\n0.566540 0.849595 0.325570 Mn\n0.433460 0.150405 0.674430 Mn\n0.066540 0.650405 0.674430 Mn\n0.412732 0.974101 0.061697 O\n0.087268 0.474101 0.061697 O\n0.912732 0.525899 0.938303 O\n0.587268 0.025899 0.938303 O\n0.787512 0.106598 0.260208 F\n0.712488 0.606598 0.260208 F\n0.291841 0.244563 0.418839 F\n0.208159 0.744563 0.418839 F\n0.791841 0.255437 0.581161 F\n0.708159 0.755437 0.581161 F\n0.287512 0.393402 0.739792 F\n0.212488 0.893402 0.739792 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 2.7993772079997634,
"density_atomic": 0.061902453548182086,
"volume": 258.4711765511252,
"volume_molar": 9.728436297460545,
"formula_full": "Mn4 O4 F8",
"formula_reduced": "MnOF2",
"formula_anonymous": "ABC2",
"energy": -106.18507832,
"energy_per_atom": -6.636567395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.17307832,
"band_gap": 0.3771,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9944286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.018000Z",
"spacegroup": 14
}
]
}