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{
"id": "mp-754769",
"created_at": "2022-09-04T14:48:23.246105Z",
"structure_string": "Ti8 O16\n1.0\n2.980932 0.000000 0.000000\n0.000000 4.802450 0.000000\n0.000000 0.000000 18.707623\nTi O\n8 16\ndirect\n0.250000 0.090823 0.569344 Ti\n0.750000 0.590538 0.688098 Ti\n0.250000 0.090538 0.811902 Ti\n0.750000 0.590823 0.930656 Ti\n0.250000 0.409177 0.069344 Ti\n0.750000 0.909462 0.188098 Ti\n0.250000 0.409462 0.311902 Ti\n0.750000 0.909177 0.430656 Ti\n0.750000 0.213695 0.513499 O\n0.250000 0.384889 0.636617 O\n0.750000 0.877591 0.619119 O\n0.750000 0.242481 0.760220 O\n0.250000 0.742481 0.739780 O\n0.250000 0.377591 0.880881 O\n0.750000 0.884889 0.863383 O\n0.250000 0.713695 0.986501 O\n0.750000 0.286305 0.013499 O\n0.250000 0.115111 0.136617 O\n0.750000 0.622409 0.119119 O\n0.750000 0.257519 0.260220 O\n0.250000 0.757519 0.239780 O\n0.250000 0.122409 0.380881 O\n0.750000 0.615111 0.363383 O\n0.250000 0.786305 0.486501 O\n",
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{
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"structure_string": "Li4 Mn4 F12\n1.0\n10.224994 0.000000 0.000000\n0.000000 3.803119 0.000000\n0.000000 0.324377 6.937676\nLi Mn F\n4 4 12\ndirect\n0.544647 0.727922 0.791825 Li\n0.955353 0.727922 0.291825 Li\n0.044647 0.272078 0.708175 Li\n0.455353 0.272078 0.208175 Li\n0.220679 0.751760 0.980061 Mn\n0.279321 0.751760 0.480061 Mn\n0.720679 0.248240 0.519939 Mn\n0.779321 0.248240 0.019939 Mn\n0.107955 0.780927 0.658318 F\n0.392045 0.780927 0.158318 F\n0.364651 0.710353 0.762759 F\n0.644106 0.746835 0.556385 F\n0.135349 0.710353 0.262759 F\n0.855894 0.746835 0.056385 F\n0.144106 0.253165 0.943615 F\n0.864651 0.289647 0.737241 F\n0.355894 0.253165 0.443615 F\n0.635349 0.289647 0.237241 F\n0.607955 0.219073 0.841682 F\n0.892045 0.219073 0.341682 F\n",
"nsites": 20,
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"elements": [
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"volume": 269.7844974731704,
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"formula_full": "Li4 Mn4 F12",
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},
{
"id": "mp-754771",
"created_at": "2022-09-04T14:43:15.450059Z",
"structure_string": "Li6 Co4 O2 F10\n1.0\n-2.071585 2.138710 4.179361\n2.150986 -2.068802 4.184184\n4.189156 8.380270 0.110078\nLi Co O F\n6 4 2 10\ndirect\n0.451714 0.301976 0.084347 Li\n0.881923 0.377452 0.254999 Li\n0.210032 0.044504 0.583951 Li\n0.784761 0.968981 0.438384 Li\n0.134363 0.611622 0.729441 Li\n0.543352 0.699175 0.913984 Li\n0.939586 0.810415 0.083392 Co\n0.710449 0.538259 0.584608 Co\n0.406670 0.862076 0.229829 Co\n0.034356 0.198022 0.938639 Co\n0.203116 0.020055 0.085769 O\n0.731250 0.546354 0.082557 O\n0.623306 0.143718 0.252481 F\n0.947515 0.777388 0.583531 F\n0.555471 0.736436 0.419576 F\n0.126940 0.623194 0.243875 F\n0.036529 0.180622 0.417859 F\n0.469678 0.301913 0.584189 F\n0.900967 0.382083 0.750987 F\n0.285423 0.464951 0.922101 F\n0.347139 0.860898 0.748114 F\n0.771554 0.962993 0.916017 F\n",
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"elements": [
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"density": 3.741084880490664,
"density_atomic": 0.09925582236597327,
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"formula_full": "Li6 Co4 O2 F10",
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},
{
"id": "mp-754772",
"created_at": "2022-09-04T14:48:30.041238Z",
"structure_string": "Cr4 P8 O24\n1.0\n-1.646608 0.000634 4.737321\n5.123321 4.642857 0.011928\n-8.605204 9.290790 -4.760498\nCr P O\n4 8 24\ndirect\n0.693673 0.887223 0.943679 Cr\n0.806428 0.112878 0.556328 Cr\n0.193655 0.887288 0.443581 Cr\n0.306385 0.112737 0.056433 Cr\n0.162894 0.376342 0.401360 P\n0.662922 0.376336 0.901408 P\n0.573420 0.197152 0.311818 P\n0.073398 0.197105 0.811830 P\n0.926572 0.802839 0.188180 P\n0.426593 0.802883 0.688171 P\n0.337101 0.623656 0.098640 P\n0.837072 0.623659 0.598589 P\n0.131405 0.206484 0.473429 O\n0.631479 0.206534 0.973463 O\n0.554674 0.053009 0.396705 O\n0.054667 0.053039 0.896713 O\n0.945324 0.946984 0.103292 O\n0.445318 0.946950 0.603288 O\n0.368578 0.793513 0.026571 O\n0.868515 0.793458 0.526535 O\n0.255038 0.586023 0.441665 O\n0.755020 0.585987 0.941713 O\n0.520527 0.116594 0.207023 O\n0.020526 0.116599 0.707036 O\n0.979465 0.883396 0.292974 O\n0.479466 0.883388 0.792965 O\n0.244954 0.413977 0.058332 O\n0.744970 0.414007 0.558286 O\n0.872951 0.351934 0.329482 O\n0.372954 0.351876 0.829510 O\n0.367493 0.341061 0.324029 O\n0.867499 0.341026 0.824063 O\n0.132496 0.658928 0.175968 O\n0.632491 0.658963 0.675935 O\n0.627041 0.648058 0.170517 O\n0.127037 0.648112 0.670488 O\n",
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"elements": [
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"density": 3.089480156496547,
"density_atomic": 0.07975971244849796,
"volume": 451.3556894183356,
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"formula_full": "Cr4 P8 O24",
"formula_reduced": "Cr(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -291.45234564,
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},
{
"id": "mp-754773",
"created_at": "2022-09-04T14:48:17.012996Z",
"structure_string": "Li3 Cr1 Fe3 O8\n1.0\n5.219155 -2.978516 0.000000\n5.219155 2.978516 0.000000\n3.519349 0.000000 4.870865\nLi Cr Fe O\n3 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.258853 0.258853 0.258853 O\n0.769054 0.244564 0.769054 O\n0.769054 0.769054 0.244564 O\n0.741147 0.741147 0.741147 O\n0.244564 0.769054 0.769054 O\n0.230946 0.755436 0.230946 O\n0.230946 0.230946 0.755436 O\n0.755436 0.230946 0.230946 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.038989512730172,
"density_atomic": 0.09905012734745475,
"volume": 151.4384726370112,
"volume_molar": 6.079891991329933,
"formula_full": "Li3 Cr1 Fe3 O8",
"formula_reduced": "Li3CrFe3O8",
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"spacegroup": 166
},
{
"id": "mp-754774",
"created_at": "2022-09-04T14:40:28.325537Z",
"structure_string": "Li2 Mn3 Co3 O12\n1.0\n-5.694721 0.000000 0.000000\n-0.225170 -5.989084 0.000000\n1.579273 1.965375 6.261474\nLi Mn Co O\n2 3 3 12\ndirect\n0.196835 0.693786 0.689681 Li\n0.803165 0.306214 0.310319 Li\n0.000000 0.500000 0.000000 Mn\n0.331054 0.840608 0.329096 Mn\n0.668946 0.159392 0.670904 Mn\n0.500000 0.500000 0.000000 Co\n0.832906 0.834352 0.333136 Co\n0.167094 0.165648 0.666864 Co\n0.248755 0.720427 0.015499 O\n0.745047 0.717769 0.027326 O\n0.084735 0.612389 0.310618 O\n0.411907 0.936668 0.636241 O\n0.583630 0.610510 0.303271 O\n0.922288 0.939903 0.640534 O\n0.077712 0.060097 0.359466 O\n0.416370 0.389490 0.696729 O\n0.588093 0.063332 0.363759 O\n0.915265 0.387611 0.689382 O\n0.254953 0.282231 0.972674 O\n0.751245 0.279573 0.984501 O\n",
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"formula_full": "Li2 Mn3 Co3 O12",
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{
"id": "mp-754775",
"created_at": "2022-09-04T14:40:23.073505Z",
"structure_string": "Co6 O5 F7\n1.0\n4.611289 0.000000 0.000000\n-0.011411 5.557322 0.000000\n-0.304941 -0.332872 7.684325\nCo O F\n6 5 7\ndirect\n0.478143 0.499575 0.002914 Co\n0.542769 0.821069 0.354646 Co\n0.468421 0.159278 0.670368 Co\n0.015015 0.662084 0.676262 Co\n0.986864 0.352292 0.306662 Co\n0.035346 0.016857 0.988062 Co\n0.190751 0.946370 0.767622 O\n0.200421 0.307900 0.093956 O\n0.292858 0.465785 0.775004 O\n0.707172 0.860309 0.566881 O\n0.686635 0.529157 0.226663 O\n0.198786 0.629541 0.428830 F\n0.302681 0.812807 0.120809 F\n0.293804 0.137539 0.422739 F\n0.698570 0.195964 0.896849 F\n0.808494 0.034761 0.226347 F\n0.783560 0.697496 0.911625 F\n0.809709 0.371217 0.563759 F\n",
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"formula_full": "Co6 O5 F7",
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{
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"structure_string": "Sm4 Ge10 Ru6\n1.0\n-2.924801 4.985866 6.285238\n2.924801 -4.985866 6.285238\n2.924801 4.985866 -6.285238\nSm Ge Ru\n4 10 6\ndirect\n0.092324 0.361030 0.731293 Sm\n0.370263 0.138970 0.231293 Sm\n0.629737 0.861030 0.768707 Sm\n0.907676 0.638970 0.268707 Sm\n0.237165 0.911838 0.325327 Ge\n0.707752 0.957752 0.250000 Ge\n0.413489 0.588162 0.825327 Ge\n0.707752 0.457752 0.750000 Ge\n0.000000 0.750000 0.750000 Ge\n0.000000 0.250000 0.250000 Ge\n0.292248 0.542248 0.250000 Ge\n0.586511 0.411838 0.174673 Ge\n0.292248 0.042248 0.750000 Ge\n0.762835 0.088162 0.674673 Ge\n0.944387 0.853105 0.091282 Ru\n0.238177 0.646895 0.591282 Ru\n0.761823 0.353105 0.408718 Ru\n0.055613 0.146895 0.908718 Ru\n0.500000 0.750000 0.250000 Ru\n0.500000 0.250000 0.750000 Ru\n",
"nsites": 20,
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"formula_full": "Sm4 Ge10 Ru6",
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{
"id": "mp-754777",
"created_at": "2022-09-04T14:43:14.888208Z",
"structure_string": "Na1 La1 O2\n1.0\n5.714391 -1.840930 0.000000\n5.714391 1.840930 0.000000\n5.121323 0.000000 3.132944\nNa La O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 La\n0.238706 0.238706 0.238706 O\n0.761294 0.761294 0.761294 O\n",
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{
"id": "mp-754778",
"created_at": "2022-09-04T14:43:41.502930Z",
"structure_string": "Li2 Cr1 Cu1 O4\n1.0\n-0.000097 1.538771 -2.519828\n-1.668345 4.119370 2.515724\n5.121194 -0.031835 -0.019575\nLi Cr Cu O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500001 0.999999 0.500000 Cr\n0.000000 0.500001 0.499999 Cu\n0.000011 0.238430 0.727456 O\n0.999988 0.761571 0.272545 O\n0.500009 0.746072 0.727094 O\n0.499991 0.253928 0.272906 O\n",
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"formula_full": "Li2 Cr1 Cu1 O4",
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{
"id": "mp-754779",
"created_at": "2022-09-04T14:45:37.885244Z",
"structure_string": "Li4 Nb2 S6\n1.0\n5.401167 3.065271 0.000000\n-5.401167 3.065271 0.000000\n0.000000 2.089839 6.115233\nLi Nb S\n4 2 6\ndirect\n0.162002 0.837998 0.500000 Li\n0.837998 0.162002 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.677479 0.322521 0.000000 Nb\n0.322521 0.677479 0.000000 Nb\n0.734659 0.734659 0.769532 S\n0.578214 0.919226 0.245440 S\n0.919226 0.578214 0.245440 S\n0.421786 0.080774 0.754560 S\n0.080774 0.421786 0.754560 S\n0.265341 0.265341 0.230468 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Nb",
"S"
],
"chemical_system": "Li-Nb-S",
"density": 3.3292015366853045,
"density_atomic": 0.05926274440574105,
"volume": 202.4880913013793,
"volume_molar": 10.16176490033865,
"formula_full": "Li4 Nb2 S6",
"formula_reduced": "Li2NbS3",
"formula_anonymous": "AB2C3",
"energy": -69.1649866,
"energy_per_atom": -5.763748883333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.1469866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4576309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.717000Z",
"spacegroup": 12
},
{
"id": "mp-754780",
"created_at": "2022-09-04T14:39:18.439658Z",
"structure_string": "Li2 Ti3 Co1 O8\n1.0\n5.073838 -2.981500 0.000000\n5.073838 2.981500 0.000000\n3.321842 0.000000 4.857833\nLi Ti Co O\n2 3 1 8\ndirect\n0.121516 0.121516 0.121516 Li\n0.878484 0.878484 0.878484 Li\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Co\n0.259794 0.259794 0.259794 O\n0.257251 0.257251 0.712177 O\n0.712177 0.257251 0.257251 O\n0.257251 0.712177 0.257251 O\n0.742749 0.287823 0.742749 O\n0.287823 0.742749 0.742749 O\n0.742749 0.742749 0.287823 O\n0.740206 0.740206 0.740206 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 3.891191660055131,
"density_atomic": 0.09525418133370228,
"volume": 146.97517530442101,
"volume_molar": 6.322179956492137,
"formula_full": "Li2 Ti3 Co1 O8",
"formula_reduced": "Li2Ti3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -115.22577208,
"energy_per_atom": -8.230412291428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.09177208,
"band_gap": 0.9994999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0011227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.885000Z",
"spacegroup": 166
}
]
}