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{
"id": "mp-1177029",
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"structure_string": "Li5 V6 O5 F19\n1.0\n5.245320 0.000000 0.000000\n0.020545 5.429688 0.000000\n0.026179 2.606768 15.859532\nLi V O F\n5 6 5 19\ndirect\n0.278743 0.200472 0.151801 Li\n0.203539 0.478972 0.489654 Li\n0.700334 0.687084 0.169807 Li\n0.043911 0.669683 0.881746 Li\n0.796401 0.959775 0.505220 Li\n0.027909 0.027240 0.001717 V\n0.500552 0.160478 0.673671 V\n0.968963 0.355744 0.328961 V\n0.467402 0.811321 0.336200 V\n0.968313 0.682058 0.669462 V\n0.533732 0.521445 0.995714 V\n0.221061 0.260690 0.022200 O\n0.724157 0.566221 0.310396 O\n0.224335 0.599513 0.358427 O\n0.792326 0.707723 0.983427 O\n0.723598 0.894775 0.644722 O\n0.772742 0.054854 0.318484 F\n0.272656 0.110305 0.351567 F\n0.083136 0.012371 0.886858 F\n0.570703 0.419026 0.118554 F\n0.933194 0.266752 0.452567 F\n0.583249 0.107416 0.779675 F\n0.077467 0.390190 0.215710 F\n0.418046 0.228359 0.559504 F\n0.789729 0.383798 0.645942 F\n0.721574 0.228982 0.967516 F\n0.290256 0.762566 0.030322 F\n0.283383 0.445631 0.684052 F\n0.916168 0.578625 0.782442 F\n0.572509 0.772229 0.452860 F\n0.907657 0.941306 0.116088 F\n0.427577 0.897660 0.216522 F\n0.385902 0.569673 0.887655 F\n0.072721 0.727411 0.551300 F\n0.213414 0.936123 0.694621 F\n",
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{
"id": "mp-1100671",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.449859 6.481443 0.000000\n-1.449859 6.481443 0.000000\n0.000000 0.617527 15.340091\nLi Mn Co O\n9 2 5 16\ndirect\n0.692900 0.692900 0.935323 Li\n0.058631 0.058631 0.815726 Li\n0.435879 0.435879 0.692752 Li\n0.314265 0.314265 0.057782 Li\n0.935229 0.935229 0.188437 Li\n0.562657 0.562657 0.309008 Li\n0.812956 0.812956 0.561953 Li\n0.189116 0.189116 0.434811 Li\n0.374371 0.374371 0.878017 Li\n0.994028 0.994028 0.996906 Mn\n0.128329 0.128329 0.626212 Mn\n0.764926 0.764926 0.759744 Co\n0.499982 0.499982 0.498613 Co\n0.871422 0.871422 0.375200 Co\n0.248713 0.248713 0.249536 Co\n0.626081 0.626081 0.123774 Co\n0.528490 0.528490 0.917298 O\n0.901031 0.901031 0.775402 O\n0.267638 0.267638 0.659236 O\n0.145474 0.145474 0.036182 O\n0.775730 0.775730 0.160552 O\n0.401711 0.401711 0.287956 O\n0.655450 0.655450 0.542780 O\n0.025444 0.025444 0.416086 O\n0.856990 0.856990 0.972179 O\n0.216850 0.216850 0.836727 O\n0.595346 0.595346 0.705910 O\n0.474223 0.474223 0.084296 O\n0.096541 0.096541 0.212860 O\n0.720908 0.720908 0.341298 O\n0.982553 0.982553 0.583752 O\n0.346135 0.346135 0.463692 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"created_at": "2022-09-04T14:48:00.896344Z",
"structure_string": "K2 Li1 Nb1 F6\n1.0\n0.000000 4.191687 4.191687\n4.191687 0.000000 4.191687\n4.191687 4.191687 0.000000\nK Li Nb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nb\n0.748569 0.251431 0.251431 F\n0.251431 0.251431 0.748569 F\n0.251431 0.748569 0.748569 F\n0.251431 0.748569 0.251431 F\n0.748569 0.251431 0.748569 F\n0.748569 0.748569 0.251431 F\n",
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"formula_full": "K2 Li1 Nb1 F6",
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"formula_anonymous": "ABC2D6",
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{
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"structure_string": "Fe4 P6 O24\n1.0\n7.146799 -0.010505 -3.839099\n2.545282 6.664979 -3.846946\n0.028056 0.028573 8.562064\nFe P O\n4 6 24\ndirect\n0.859773 0.357819 0.077173 Fe\n0.647150 0.149376 0.444087 Fe\n0.352850 0.850624 0.555913 Fe\n0.140228 0.642181 0.922827 Fe\n0.533684 0.748659 0.252369 P\n0.248327 0.468620 0.253143 P\n0.751673 0.531380 0.746857 P\n0.466316 0.251341 0.747631 P\n0.032379 0.966771 0.749383 P\n0.967621 0.033229 0.250617 P\n0.744006 0.607081 0.234468 O\n0.825219 0.985665 0.596015 O\n0.818324 0.007128 0.292876 O\n0.884049 0.246004 0.238276 O\n0.174781 0.014335 0.403985 O\n0.181676 0.992872 0.707124 O\n0.115951 0.753996 0.761724 O\n0.509232 0.965967 0.296693 O\n0.218216 0.670860 0.413989 O\n0.374574 0.697251 0.064936 O\n0.190781 0.498203 0.066856 O\n0.105619 0.385881 0.239199 O\n0.520639 0.710024 0.407849 O\n0.535996 0.685928 0.712121 O\n0.781784 0.329140 0.586011 O\n0.012167 0.121476 0.939866 O\n0.987833 0.878524 0.060134 O\n0.255994 0.392919 0.765532 O\n0.464004 0.314072 0.287879 O\n0.479361 0.289976 0.592151 O\n0.894381 0.614119 0.760801 O\n0.809219 0.501797 0.933144 O\n0.625426 0.302749 0.935064 O\n0.490768 0.034033 0.703307 O\n",
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"formula_full": "Fe4 P6 O24",
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},
{
"id": "mp-764013",
"created_at": "2022-09-04T14:48:01.028053Z",
"structure_string": "Li10 V6 Cr2 O16\n1.0\n5.230898 2.984628 0.000000\n-5.230898 2.984628 0.000000\n0.000000 0.055336 9.923193\nLi V Cr O\n10 6 2 16\ndirect\n0.014891 0.014839 0.486832 Li\n0.346763 0.683481 0.274383 Li\n0.209053 0.405670 0.055397 Li\n0.623605 0.819320 0.058332 Li\n0.208964 0.818375 0.058393 Li\n0.818375 0.208964 0.558393 Li\n0.683481 0.346763 0.774383 Li\n0.405670 0.209053 0.555397 Li\n0.819320 0.623605 0.558332 Li\n0.014839 0.014891 0.986832 Li\n0.188341 0.354374 0.786621 V\n0.354374 0.188341 0.286621 V\n0.671950 0.841279 0.788919 V\n0.186489 0.846224 0.786966 V\n0.846224 0.186489 0.286966 V\n0.841279 0.671950 0.288919 V\n0.346261 0.681938 0.527138 Cr\n0.681938 0.346261 0.027138 Cr\n0.181429 0.349918 0.410835 O\n0.496917 0.519055 0.657540 O\n0.017719 0.023117 0.176898 O\n0.681745 0.855823 0.411061 O\n0.035331 0.524088 0.659443 O\n0.332430 0.674285 0.906648 O\n0.496276 0.991536 0.659756 O\n0.856060 0.185529 0.910876 O\n0.185529 0.856060 0.410876 O\n0.524088 0.035331 0.159443 O\n0.349918 0.181429 0.910835 O\n0.991536 0.496276 0.159756 O\n0.674285 0.332430 0.406648 O\n0.519055 0.496917 0.157540 O\n0.855823 0.681745 0.911061 O\n0.023117 0.017719 0.676898 O\n",
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{
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"structure_string": "Li8 Mn6 Nb2 O16\n1.0\n-0.087580 -3.310863 5.216609\n1.837859 -2.721410 -5.217698\n8.674728 2.673038 5.018768\nLi Mn Nb O\n8 6 2 16\ndirect\n0.248958 0.743255 0.248486 Li\n0.750266 0.244651 0.748234 Li\n0.749160 0.747994 0.749817 Li\n0.255833 0.249681 0.248158 Li\n0.246800 0.241280 0.748186 Li\n0.747033 0.740714 0.248421 Li\n0.747719 0.246476 0.250345 Li\n0.248149 0.747382 0.749770 Li\n0.498900 0.996630 0.498633 Mn\n0.999974 0.498657 0.499157 Mn\n0.499770 0.497896 0.998233 Mn\n0.999267 0.497347 0.999178 Mn\n0.499709 0.998708 0.999382 Mn\n0.999627 0.997916 0.498163 Mn\n0.499094 0.497787 0.500496 Nb\n0.999047 0.998000 0.000494 Nb\n0.378736 0.661142 0.892203 O\n0.877822 0.160855 0.392489 O\n0.120119 0.836417 0.606795 O\n0.619585 0.336507 0.107358 O\n0.853036 0.601517 0.385989 O\n0.353151 0.101434 0.886242 O\n0.379867 0.153448 0.381618 O\n0.879493 0.653330 0.881832 O\n0.898207 0.119104 0.872895 O\n0.398007 0.618646 0.372701 O\n0.644749 0.894137 0.112996 O\n0.144741 0.393968 0.612966 O\n0.120114 0.343542 0.117403 O\n0.619706 0.843327 0.617428 O\n0.599375 0.375967 0.626591 O\n0.099793 0.876069 0.126483 O\n",
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{
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{
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{
"id": "mp-1097487",
"created_at": "2022-09-04T14:48:00.856327Z",
"structure_string": "Mn1 Nb2 Mo1\n1.0\n-4.923585 6.150991 9.935697\n4.923585 -6.150991 9.935697\n4.923585 6.150991 -9.935697\nMn Nb Mo\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.263196 0.263196 Nb\n0.000000 0.736804 0.736804 Nb\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"Mo"
],
"chemical_system": "Mn-Mo-Nb",
"density": 0.46451045345297926,
"density_atomic": 0.003323342716356002,
"volume": 1203.6074342600282,
"volume_molar": 181.20733472240838,
"formula_full": "Mn1 Nb2 Mo1",
"formula_reduced": "MnNb2Mo",
"formula_anonymous": "ABC2",
"energy": -23.92045769,
"energy_per_atom": -5.9801144225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.92045769,
"band_gap": 0.0064999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.820000Z",
"spacegroup": 71
},
{
"id": "mp-987456",
"created_at": "2022-09-04T14:48:00.872605Z",
"structure_string": "Sc7 C1 Br12\n1.0\n8.033102 0.000000 0.000000\n0.000000 11.360521 0.000000\n0.000000 -5.680261 9.838500\nSc C Br\n7 1 12\ndirect\n0.478219 0.478219 0.521781 Sc\n0.977716 0.713948 0.089489 Sc\n0.713948 0.910511 0.022284 Sc\n0.910511 0.977716 0.286052 Sc\n0.294702 0.103900 0.961034 Sc\n0.103900 0.038966 0.705298 Sc\n0.038966 0.294702 0.896100 Sc\n0.000570 0.000570 0.999430 C\n0.076909 0.694962 0.772987 Br\n0.694962 0.227013 0.923091 Br\n0.227013 0.076909 0.305038 Br\n0.841638 0.619581 0.454112 Br\n0.619581 0.545888 0.158362 Br\n0.545888 0.841638 0.380419 Br\n0.311018 0.780953 0.074627 Br\n0.780953 0.925373 0.688982 Br\n0.925373 0.311018 0.219047 Br\n0.466003 0.149049 0.612719 Br\n0.149049 0.387281 0.533997 Br\n0.387281 0.466003 0.850951 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"C",
"Br"
],
"chemical_system": "Br-C-Sc",
"density": 2.3775391570878703,
"density_atomic": 0.022275095540101666,
"volume": 897.863713490888,
"volume_molar": 27.035308329692192,
"formula_full": "Sc7 C1 Br12",
"formula_reduced": "Sc7CBr12",
"formula_anonymous": "AB7C12",
"energy": -72.67555592000001,
"energy_per_atom": -3.6337777960000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.26755592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5673589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.197000Z",
"spacegroup": 1
},
{
"id": "mp-1047021",
"created_at": "2022-09-04T14:48:00.895934Z",
"structure_string": "Ca4 Nb4 Co2 O16\n1.0\n3.184896 9.504413 0.000000\n-3.184896 9.504413 0.000000\n0.000000 0.136812 5.475114\nCa Nb Co O\n4 4 2 16\ndirect\n0.887025 0.529984 0.255950 Ca\n0.470016 0.112975 0.244050 Ca\n0.112975 0.470016 0.744050 Ca\n0.529984 0.887025 0.755950 Ca\n0.042547 0.736268 0.250242 Nb\n0.263732 0.957453 0.249758 Nb\n0.957453 0.263732 0.749758 Nb\n0.736268 0.042547 0.750242 Nb\n0.643380 0.356620 0.250000 Co\n0.356620 0.643380 0.750000 Co\n0.056963 0.804770 0.587494 O\n0.195230 0.943037 0.912506 O\n0.943037 0.195230 0.412506 O\n0.804770 0.056963 0.087494 O\n0.299097 0.587488 0.079038 O\n0.412512 0.700903 0.420962 O\n0.700903 0.412512 0.920962 O\n0.587488 0.299097 0.579038 O\n0.879965 0.755235 0.000203 O\n0.244765 0.120035 0.499797 O\n0.467341 0.165103 0.843532 O\n0.834897 0.532659 0.656468 O\n0.532659 0.834897 0.156468 O\n0.165103 0.467341 0.343532 O\n0.755235 0.879965 0.500203 O\n0.120035 0.244765 0.999797 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"Co",
"O"
],
"chemical_system": "Ca-Co-Nb-O",
"density": 4.537691522309599,
"density_atomic": 0.0784385634017192,
"volume": 331.4696097484893,
"volume_molar": 7.677525567567965,
"formula_full": "Ca4 Nb4 Co2 O16",
"formula_reduced": "Ca2Nb2CoO8",
"formula_anonymous": "AB2C2D8",
"energy": -216.95443885,
"energy_per_atom": -8.34440149423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.68643885,
"band_gap": 2.5639,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.934000Z",
"spacegroup": 15
}
]
}