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{
"id": "jvasp-45278",
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"structure_string": "Ba4 Cu2 Si4 O14\n1.0\n8.398701 0.000000 0.000000\n0.000000 8.398701 -0.000000\n0.000000 -0.000000 5.318893\nBa Cu Si O\n4 2 4 14\ndirect\n0.666793 0.166793 0.507283 Ba\n0.833207 0.666793 0.492716 Ba\n0.166793 0.333207 0.492716 Ba\n0.333207 0.833207 0.507283 Ba\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.865684 0.365684 0.975755 Si\n0.634316 0.865684 0.024245 Si\n0.365684 0.134316 0.024245 Si\n0.134316 0.634316 0.975755 Si\n0.500000 0.000000 0.129971 O\n0.000000 0.500000 0.870029 O\n0.633812 0.866188 0.720313 O\n0.866188 0.366188 0.279686 O\n0.078664 0.802604 0.842759 O\n0.197396 0.078664 0.157241 O\n0.302604 0.578664 0.842759 O\n0.921335 0.197396 0.842759 O\n0.578664 0.697395 0.157241 O\n0.421335 0.302604 0.157241 O\n0.133812 0.633812 0.279686 O\n0.697395 0.421335 0.842759 O\n0.802604 0.921335 0.157241 O\n0.366188 0.133812 0.720313 O\n",
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{
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"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n-5.162115 -0.027115 0.016678\n2.396326 5.417612 0.025328\n-0.072436 -2.289794 -8.751923\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.259302 0.683536 0.188772 Li\n0.756615 0.681008 0.689730 Li\n0.243654 0.321835 0.312097 Li\n0.739445 0.314946 0.809333 Li\n0.790114 0.769377 0.376740 Mn\n0.285997 0.758793 0.872494 Mn\n0.713376 0.237468 0.125078 Mn\n0.212277 0.233234 0.626195 Fe\n0.720833 0.261068 0.463550 B\n0.222226 0.256674 0.959647 B\n0.777771 0.739998 0.038251 B\n0.279212 0.741847 0.538371 B\n0.947906 0.188234 0.443321 O\n0.557776 0.820822 0.062943 O\n0.058237 0.821768 0.565002 O\n0.368827 0.705550 0.394076 O\n0.894844 0.690636 0.158022 O\n0.397657 0.690278 0.656174 O\n0.132426 0.297894 0.103525 O\n0.867470 0.699542 0.894333 O\n0.606165 0.309469 0.342964 O\n0.104538 0.305095 0.838912 O\n0.620563 0.293558 0.605294 O\n0.442760 0.177358 0.935166 O\n",
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{
"id": "jvasp-31671",
"created_at": "2022-09-04T14:37:11.903154Z",
"updated_at": "2022-09-04T14:37:11.903179Z",
"structure_string": "Li4 B4 H16\n1.0\n4.379227 -0.000000 0.000000\n-0.000000 6.643383 0.000000\n0.000000 0.000000 6.906875\nLi B H\n4 4 16\ndirect\n0.250000 0.111939 0.160326 Li\n0.750001 0.888061 0.839673 Li\n0.750001 0.611938 0.339674 Li\n0.250000 0.388061 0.660326 Li\n0.250000 0.435801 0.300248 B\n0.750001 0.564198 0.699751 B\n0.750001 0.935801 0.199752 B\n0.250000 0.064199 0.800247 B\n0.750001 0.719943 0.603052 H\n0.250000 0.280056 0.396948 H\n0.250000 0.582573 0.407853 H\n0.750001 0.417427 0.592147 H\n0.750001 0.082573 0.092147 H\n0.250000 0.917426 0.907852 H\n0.024939 0.435939 0.195033 H\n0.975062 0.564060 0.804966 H\n0.975062 0.935939 0.304966 H\n0.475062 0.064061 0.695033 H\n0.750001 0.780056 0.103052 H\n0.475062 0.435939 0.195033 H\n0.024939 0.064061 0.695033 H\n0.524939 0.935939 0.304966 H\n0.524939 0.564060 0.804966 H\n0.250000 0.219944 0.896947 H\n",
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{
"id": "jvasp-97004",
"created_at": "2022-09-04T14:36:11.091524Z",
"updated_at": "2022-09-04T14:36:11.091546Z",
"structure_string": "Rb6 Mn6 O12\n1.0\n6.541532 -0.000873 0.141080\n1.439716 7.394833 1.675665\n-0.017304 -0.003255 8.527656\nRb Mn O\n6 6 12\ndirect\n0.158407 0.113138 0.118500 Rb\n0.841594 0.886862 0.881501 Rb\n0.822737 0.873892 0.469489 Rb\n0.017450 0.456525 0.764726 Rb\n0.177264 0.126108 0.530512 Rb\n0.982551 0.543475 0.235275 Rb\n0.582860 0.319073 0.784851 Mn\n0.597617 0.320862 0.117515 Mn\n0.402384 0.679138 0.882487 Mn\n0.400211 0.674860 0.550143 Mn\n0.417141 0.680927 0.215150 Mn\n0.599790 0.325140 0.449859 Mn\n0.388918 0.384351 0.605041 O\n0.228000 0.779472 0.362784 O\n0.790492 0.236937 0.298398 O\n0.226687 0.770870 0.037246 O\n0.611083 0.615648 0.394960 O\n0.388106 0.381853 0.944818 O\n0.603218 0.628846 0.722180 O\n0.772001 0.220528 0.637217 O\n0.773314 0.229129 0.962755 O\n0.396783 0.371154 0.277821 O\n0.209509 0.763063 0.701604 O\n0.611895 0.618146 0.055183 O\n",
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{
"id": "jvasp-44049",
"created_at": "2022-09-04T14:36:10.430441Z",
"updated_at": "2022-09-04T14:36:10.430456Z",
"structure_string": "Fe8 O2 F14\n1.0\n-4.735764 4.735764 6.229330\n0.068575 4.814469 -3.122880\n-4.814469 -0.068575 -3.122880\nFe O F\n8 2 14\ndirect\n0.619683 0.869326 0.869326 Fe\n0.880315 0.630673 0.630673 Fe\n0.498563 0.475592 0.475592 Fe\n0.250000 0.750000 0.750000 Fe\n0.750000 0.250000 0.250000 Fe\n0.112668 0.365071 0.365071 Fe\n0.387331 0.134928 0.134928 Fe\n0.001437 0.024407 0.024407 Fe\n0.965038 0.233004 0.233004 O\n0.534961 0.266995 0.266995 O\n0.004958 0.308361 0.710611 F\n0.495042 0.789389 0.191638 F\n0.250000 0.042956 0.457044 F\n0.772199 0.016836 0.016836 F\n0.023594 0.791065 0.791065 F\n0.269830 0.518885 0.518885 F\n0.495042 0.191638 0.789389 F\n0.476406 0.708934 0.708934 F\n0.230169 0.981114 0.981114 F\n0.749999 0.946144 0.553855 F\n0.250000 0.457044 0.042956 F\n0.749999 0.553855 0.946144 F\n0.727800 0.483163 0.483163 F\n0.004958 0.710611 0.308361 F\n",
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{
"id": "jvasp-63752",
"created_at": "2022-09-04T14:36:11.594013Z",
"updated_at": "2022-09-04T14:36:11.594042Z",
"structure_string": "Yb4 Al4 B16\n1.0\n3.470979 0.000000 0.000000\n0.000000 6.003061 -0.000000\n0.000000 -0.000000 11.618414\nYb Al B\n4 4 16\ndirect\n0.000000 0.127780 0.849719 Yb\n0.000000 0.872220 0.150280 Yb\n0.000000 0.372220 0.349720 Yb\n0.000000 0.627780 0.650280 Yb\n0.000000 0.140763 0.592140 Al\n0.000000 0.859237 0.407860 Al\n0.000000 0.359237 0.092140 Al\n0.000000 0.640763 0.907860 Al\n0.500000 0.527109 0.192238 B\n0.500000 0.472891 0.807762 B\n0.500000 0.886015 0.546790 B\n0.500000 0.113985 0.453210 B\n0.500000 0.613985 0.046790 B\n0.500000 0.386015 0.953210 B\n0.500000 0.865829 0.969220 B\n0.500000 0.789716 0.812255 B\n0.500000 0.634171 0.469220 B\n0.500000 0.365829 0.530780 B\n0.500000 0.027109 0.307762 B\n0.500000 0.210284 0.187745 B\n0.500000 0.710284 0.312255 B\n0.500000 0.289716 0.687745 B\n0.500000 0.134171 0.030780 B\n0.500000 0.972891 0.692238 B\n",
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{
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"created_at": "2022-09-04T14:36:13.440406Z",
"updated_at": "2022-09-04T14:36:13.440432Z",
"structure_string": "Pr4 Ta4 O16\n1.0\n5.556833 0.000000 0.000000\n0.000000 7.535807 -1.376601\n0.000000 0.014008 7.795707\nPr Ta O\n4 4 16\ndirect\n0.276022 0.653995 0.400632 Pr\n0.776022 0.346006 0.099368 Pr\n0.723978 0.346006 0.599368 Pr\n0.223978 0.653995 0.900632 Pr\n0.768272 0.834008 0.196136 Ta\n0.231728 0.165993 0.803864 Ta\n0.731728 0.834008 0.696136 Ta\n0.268272 0.165993 0.303864 Ta\n0.091499 0.941443 0.297417 O\n0.591499 0.058557 0.202583 O\n0.908500 0.058557 0.702583 O\n0.408501 0.941443 0.797417 O\n0.510286 0.667607 0.131034 O\n0.346829 0.166005 0.555084 O\n0.846829 0.833995 0.944917 O\n0.514731 0.616520 0.669661 O\n0.014731 0.383481 0.830340 O\n0.485268 0.383481 0.330339 O\n0.985268 0.616520 0.169661 O\n0.989714 0.667607 0.631033 O\n0.489714 0.332394 0.868968 O\n0.010286 0.332394 0.368967 O\n0.153171 0.166005 0.055084 O\n0.653170 0.833995 0.444917 O\n",
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{
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"created_at": "2022-09-04T14:36:35.792669Z",
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"structure_string": "Ba6 Fe4 Br4 O10\n1.0\n8.302818 0.000000 -2.935489\n-4.151409 7.190452 -2.935489\n-0.000000 -0.000000 8.806469\nBa Fe Br O\n6 4 4 10\ndirect\n0.651249 0.401249 0.250000 Ba\n0.250000 0.651249 0.401249 Ba\n0.848751 0.098751 0.750000 Ba\n0.401249 0.250000 0.651249 Ba\n0.098751 0.750000 0.848751 Ba\n0.750000 0.848751 0.098751 Ba\n-0.000000 0.312545 0.500000 Fe\n0.187455 0.187455 0.187455 Fe\n0.500000 1.000000 0.312545 Fe\n0.312545 0.500000 1.000000 Fe\n0.500000 0.000000 0.881401 Br\n0.881401 0.500000 -0.000000 Br\n0.618599 0.618599 0.618599 Br\n1.000000 0.881400 0.500000 Br\n0.979048 0.979048 0.979048 O\n0.111874 0.361874 0.750000 O\n1.000000 0.520952 0.500000 O\n0.750000 0.111874 0.361874 O\n0.520952 0.500000 -0.000000 O\n0.138126 0.250000 0.388126 O\n0.250000 0.388126 0.138126 O\n0.388126 0.138126 0.250000 O\n0.361874 0.750000 0.111874 O\n0.500000 0.000000 0.520952 O\n",
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"structure_string": "V8 O8 F8\n1.0\n-4.631609 0.006001 0.000000\n-0.005955 4.666750 -6.125159\n0.005955 -4.666750 -6.125159\nV O F\n8 8 8\ndirect\n0.433194 0.134529 0.615471 V\n0.523880 0.887262 0.361301 V\n0.553639 0.607883 0.142117 V\n0.523879 0.388699 0.862738 V\n0.988923 0.503579 0.514782 V\n0.987741 0.755829 0.766519 V\n0.988923 0.235218 0.246421 V\n0.987741 0.983481 0.994172 V\n0.193823 0.977108 0.772892 O\n0.299812 0.099457 0.395896 O\n0.299812 0.354104 0.650543 O\n0.704209 0.396783 0.099033 O\n0.704209 0.650967 0.353218 O\n0.806690 0.024573 0.210113 O\n0.806690 0.539887 0.725427 O\n0.791996 0.768579 0.981421 O\n0.792437 0.273882 0.476118 F\n0.701812 0.913016 0.596351 F\n0.701811 0.153649 0.836984 F\n0.296617 0.596952 0.913292 F\n0.296618 0.836709 0.153048 F\n0.207787 0.215930 0.018879 F\n0.207787 0.731121 0.534070 F\n0.199973 0.470802 0.279198 F\n",
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{
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"created_at": "2022-09-04T14:36:08.859022Z",
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"structure_string": "Li5 Ti2 Co5 O12\n1.0\n5.028144 0.007586 -0.001870\n-2.515833 -4.408964 0.010575\n-1.888921 0.059361 -9.548883\nLi Ti Co O\n5 2 5 12\ndirect\n0.332049 0.157523 0.993577 Li\n0.819828 0.148275 0.506137 Li\n0.176076 0.858579 0.503614 Li\n0.918208 0.835455 0.749995 Li\n0.687664 0.868234 0.996904 Li\n0.253422 0.505498 0.750068 Ti\n0.753262 0.506071 0.250120 Ti\n0.405345 0.818896 0.245502 Co\n0.499431 0.504993 0.499583 Co\n0.582794 0.165510 0.750015 Co\n0.100447 0.194361 0.254125 Co\n0.011651 0.515671 0.000705 Co\n0.524004 0.829423 0.633825 O\n0.228748 0.182411 0.633464 O\n0.479573 0.183031 0.369470 O\n0.118542 0.511550 0.377234 O\n0.613640 0.479423 0.864953 O\n0.308660 0.833497 0.866349 O\n0.955561 0.187827 0.866567 O\n0.026986 0.832564 0.128166 O\n0.389283 0.504158 0.122696 O\n0.711182 0.185903 0.131119 O\n0.863652 0.475907 0.635078 O\n0.797228 0.829641 0.370677 O\n",
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{
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"structure_string": "Li2 V6 O16\n1.0\n0.000000 6.789857 0.101427\n3.591349 0.000000 0.000000\n0.000000 -3.308734 -12.024471\nLi V O\n2 6 16\ndirect\n0.535680 0.500000 0.959104 Li\n0.318131 0.500000 0.695476 Li\n0.278611 0.500000 0.198869 V\n0.707586 0.000000 0.540804 V\n0.130618 0.500000 0.928857 V\n0.879463 0.000000 0.076174 V\n0.322978 0.500000 0.448950 V\n0.741045 0.000000 0.798137 V\n0.415650 0.000000 0.447287 O\n0.496635 0.000000 0.724338 O\n0.150426 0.500000 0.315081 O\n0.953023 0.500000 0.062234 O\n0.192427 0.500000 0.540510 O\n0.258694 0.500000 0.833522 O\n0.764629 0.000000 0.172205 O\n0.512246 0.500000 0.274689 O\n0.048225 0.000000 0.926214 O\n0.865822 0.000000 0.685186 O\n0.668375 0.000000 0.948922 O\n0.617199 0.500000 0.544138 O\n0.335949 0.500000 0.047997 O\n0.194808 0.000000 0.168554 O\n0.855083 0.000000 0.461245 O\n0.808546 0.500000 0.829406 O\n",
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"volume": 292.0084342518053,
"volume_molar": 7.3271495590482365,
"formula_full": "Li2 V6 O16",
"formula_reduced": "LiV3O8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.159515883333334,
"spacegroup": 6
},
{
"id": "jvasp-96748",
"created_at": "2022-09-04T14:36:13.588877Z",
"updated_at": "2022-09-04T14:36:13.588907Z",
"structure_string": "Ba4 Cr4 O16\n1.0\n5.548128 0.000000 0.000000\n-0.000000 7.369234 0.000000\n0.000000 0.000000 9.173283\nBa Cr O\n4 4 16\ndirect\n0.250000 0.156059 0.183551 Ba\n0.750000 0.656059 0.316449 Ba\n0.250000 0.343941 0.683551 Ba\n0.750000 0.843940 0.816449 Ba\n0.250000 0.805596 0.557932 Cr\n0.750000 0.194403 0.442068 Cr\n0.750000 0.305596 0.942068 Cr\n0.250000 0.694403 0.057932 Cr\n0.250000 0.533547 0.183776 O\n0.750000 0.466453 0.816223 O\n0.750000 0.033547 0.316224 O\n0.250000 0.966453 0.683776 O\n0.507053 0.175998 0.918670 O\n0.750000 0.113808 0.610078 O\n0.250000 0.886192 0.389922 O\n0.007053 0.675997 0.581330 O\n0.507053 0.324002 0.418670 O\n0.992948 0.175998 0.918670 O\n0.492947 0.824002 0.081330 O\n0.992948 0.324002 0.418670 O\n0.492947 0.675997 0.581330 O\n0.007053 0.824002 0.081330 O\n0.750000 0.386192 0.110078 O\n0.250000 0.613808 0.889921 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O",
"density": 4.486277743954665,
"density_atomic": 0.06399081339634714,
"volume": 375.05383548336044,
"volume_molar": 9.41094579107783,
"formula_full": "Ba4 Cr4 O16",
"formula_reduced": "BaCrO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.1887212283333333,
"spacegroup": 62
}
]
}