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{
"id": "mp-753984",
"created_at": "2022-09-04T14:46:51.855050Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n-2.865171 2.891847 4.256605\n2.865171 -2.891847 4.256605\n2.865171 2.891847 -4.256605\nLi Mn Co O\n2 2 2 8\ndirect\n0.884636 0.134636 0.750000 Li\n0.115364 0.865364 0.250000 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.256880 0.728725 0.528155 O\n0.700570 0.728725 0.971845 O\n0.250498 0.277572 0.527074 O\n0.250498 0.723424 0.972926 O\n0.749502 0.276576 0.027074 O\n0.749502 0.722428 0.472926 O\n0.299430 0.271275 0.028155 O\n0.743120 0.271275 0.471845 O\n",
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"updated_at": "2021-11-28T01:37:56.179000Z",
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{
"id": "mp-753985",
"created_at": "2022-09-04T14:41:47.394482Z",
"structure_string": "V4 P4 O14\n1.0\n-0.551231 0.000030 4.534457\n5.413354 -0.000078 0.046977\n-0.000150 10.395969 0.000052\nV P O\n4 4 14\ndirect\n0.405324 0.581412 0.342820 V\n0.594655 0.918826 0.842783 V\n0.405377 0.081291 0.157149 V\n0.594672 0.418574 0.657195 V\n0.859968 0.150921 0.389900 P\n0.140067 0.349055 0.889899 P\n0.859924 0.650929 0.110106 P\n0.140042 0.849069 0.610107 P\n0.000006 0.999985 0.499997 O\n0.999991 0.500006 0.999997 O\n0.371508 0.036863 0.674628 O\n0.628466 0.463129 0.174649 O\n0.371529 0.536853 0.825358 O\n0.628490 0.963133 0.325379 O\n0.283155 0.137143 0.955230 O\n0.716849 0.362854 0.455228 O\n0.283161 0.637135 0.544783 O\n0.716828 0.862845 0.044781 O\n0.884971 0.251803 0.800848 O\n0.115044 0.248205 0.300860 O\n0.884956 0.751792 0.699146 O\n0.115019 0.748177 0.199156 O\n",
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"formula_full": "V4 P4 O14",
"formula_reduced": "V2P2O7",
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"total_magnetization": 5.9e-06,
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"updated_at": "2021-11-28T01:35:26.943000Z",
"spacegroup": 14
},
{
"id": "mp-753986",
"created_at": "2022-09-04T14:43:33.920801Z",
"structure_string": "Li12 Mn2 O4 F8\n1.0\n5.572019 0.000000 0.000000\n-2.206391 -6.641050 0.000000\n-0.060451 0.015457 -8.404293\nLi Mn O F\n12 2 4 8\ndirect\n0.972861 0.015333 0.344584 Li\n0.584317 0.176607 0.144660 Li\n0.331022 0.321580 0.317567 Li\n0.697469 0.171313 0.783169 Li\n0.607731 0.671505 0.322968 Li\n0.987997 0.512939 0.845238 Li\n0.012003 0.487061 0.154762 Li\n0.392269 0.328495 0.677032 Li\n0.302531 0.828687 0.216831 Li\n0.668978 0.678420 0.682433 Li\n0.415683 0.823393 0.855340 Li\n0.027139 0.984667 0.655416 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.229241 0.080579 0.188697 O\n0.750737 0.428422 0.676322 O\n0.249263 0.571578 0.323678 O\n0.770759 0.919421 0.811303 O\n0.694268 0.426556 0.273617 F\n0.859300 0.290353 0.993576 F\n0.863445 0.792756 0.485833 F\n0.672254 0.932698 0.210701 F\n0.327746 0.067302 0.789299 F\n0.136555 0.207244 0.514167 F\n0.140700 0.709647 0.006424 F\n0.305732 0.573444 0.726383 F\n",
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"elements": [
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"density": 2.18466184694706,
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"volume": 310.99293536733626,
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"formula_full": "Li12 Mn2 O4 F8",
"formula_reduced": "Li6Mn(OF2)2",
"formula_anonymous": "AB2C4D6",
"energy": -144.64409869,
"energy_per_atom": -5.563234565,
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"updated_at": "2021-11-28T01:36:22.379000Z",
"spacegroup": 2
},
{
"id": "mp-753987",
"created_at": "2022-09-04T14:41:20.955691Z",
"structure_string": "Li4 Mn2 Co3 Te3 O16\n1.0\n-6.134203 0.000000 0.000000\n2.979439 5.440809 0.000000\n-0.040128 -0.403382 -9.961622\nLi Mn Co Te O\n4 2 3 3 16\ndirect\n0.329482 0.640227 0.126264 Li\n0.026939 0.020234 0.006697 Li\n0.000569 0.992584 0.492870 Li\n0.690685 0.335265 0.600440 Li\n0.326522 0.689361 0.488320 Mn\n0.628979 0.297406 0.026867 Mn\n0.182775 0.859646 0.786572 Co\n0.822879 0.655512 0.281725 Co\n0.324765 0.153368 0.284161 Co\n0.676519 0.852038 0.788204 Te\n0.182972 0.369247 0.780308 Te\n0.820509 0.155892 0.284975 Te\n0.687381 0.861244 0.393806 O\n0.505889 0.532009 0.672349 O\n0.366281 0.691745 0.897290 O\n0.970806 0.983192 0.676027 O\n0.983642 0.998671 0.185597 O\n0.133467 0.313099 0.392226 O\n0.509571 0.975113 0.675617 O\n0.052008 0.533053 0.662552 O\n0.804600 0.142375 0.911172 O\n0.169755 0.864999 0.384491 O\n0.939190 0.436879 0.159506 O\n0.517489 0.004641 0.172929 O\n0.668971 0.317864 0.393684 O\n0.845956 0.719863 0.891546 O\n0.492011 0.431995 0.165591 O\n0.339690 0.172781 0.910376 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Mn",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Li-Mn-O-Te",
"density": 4.760966780404392,
"density_atomic": 0.08421827639305733,
"volume": 332.46940212027687,
"volume_molar": 7.1506340641476775,
"formula_full": "Li4 Mn2 Co3 Te3 O16",
"formula_reduced": "Li4Mn2Co3Te3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -183.76417806,
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"updated_at": "2021-11-28T01:35:14.694000Z",
"spacegroup": 1
},
{
"id": "mp-753988",
"created_at": "2022-09-04T14:41:53.198658Z",
"structure_string": "V4 Cr4 O12\n1.0\n5.116499 0.000000 0.000000\n0.001414 5.496804 0.000000\n0.006531 0.756411 7.468026\nV Cr O\n4 4 12\ndirect\n0.498925 0.200175 0.850697 V\n0.999590 0.702286 0.850772 V\n0.500524 0.794486 0.647563 V\n0.999590 0.300545 0.149467 V\n0.998994 0.300351 0.649246 Cr\n0.500304 0.200937 0.350812 Cr\n0.000530 0.699186 0.349008 Cr\n0.500883 0.803557 0.152738 Cr\n0.301006 0.495947 0.748180 O\n0.851162 0.346050 0.900554 O\n0.650798 0.149954 0.598821 O\n0.195116 0.998431 0.748806 O\n0.151262 0.350495 0.400875 O\n0.650017 0.845679 0.902725 O\n0.848713 0.648645 0.596586 O\n0.351511 0.152977 0.100332 O\n0.347534 0.851229 0.400224 O\n0.153732 0.655383 0.099938 O\n0.697494 0.502962 0.251162 O\n0.802315 0.000725 0.251492 O\n",
"nsites": 20,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-O-V",
"density": 4.773230239721962,
"density_atomic": 0.09522281789154023,
"volume": 210.03369195375214,
"volume_molar": 6.3242622864398745,
"formula_full": "V4 Cr4 O12",
"formula_reduced": "VCrO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:31.558000Z",
"spacegroup": 1
},
{
"id": "mp-753990",
"created_at": "2022-09-04T14:42:23.361936Z",
"structure_string": "Ba1 Y2 F8\n1.0\n5.455429 0.000000 0.000000\n0.000000 5.455429 0.000000\n0.000000 0.000000 6.369523\nBa Y F\n1 2 8\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.746388 0.746388 0.200608 F\n0.746388 0.253612 0.799392 F\n0.746388 0.746388 0.799392 F\n0.746388 0.253612 0.200608 F\n0.253612 0.746388 0.200608 F\n0.253612 0.746388 0.799392 F\n0.253612 0.253612 0.200608 F\n0.253612 0.253612 0.799392 F\n",
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"elements": [
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],
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"density_atomic": 0.05802671152031209,
"volume": 189.56786817308233,
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"formula_full": "Ba1 Y2 F8",
"formula_reduced": "BaY2F8",
"formula_anonymous": "AB2C8",
"energy": -77.57550591,
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"updated_at": "2021-11-28T01:35:47.400000Z",
"spacegroup": 123
},
{
"id": "mp-753991",
"created_at": "2022-09-04T14:45:12.329811Z",
"structure_string": "Mg8 Co4 O16\n1.0\n0.000000 4.204559 4.204559\n8.409117 0.000000 0.000000\n0.000000 4.204559 -4.204559\nMg Co O\n8 4 16\ndirect\n0.750000 0.250000 0.750000 Mg\n0.250000 0.750000 0.250000 Mg\n0.750000 0.250000 0.250000 Mg\n0.250000 0.750000 0.750000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.750000 0.625000 0.500000 Co\n0.250000 0.375000 0.500000 Co\n0.250000 0.125000 0.000000 Co\n0.750000 0.875000 0.000000 Co\n0.501602 0.250801 0.000000 O\n0.001602 0.750801 0.500000 O\n0.998397 0.250801 0.000000 O\n0.498397 0.750801 0.500000 O\n0.250000 0.500801 0.751602 O\n0.750000 0.000801 0.251602 O\n0.250000 0.500801 0.248398 O\n0.750000 0.000801 0.748398 O\n0.750000 0.499199 0.751602 O\n0.250000 0.999199 0.251602 O\n0.750000 0.499199 0.248398 O\n0.250000 0.999199 0.748398 O\n0.001603 0.749199 0.000000 O\n0.501603 0.249199 0.500000 O\n0.498398 0.749199 0.000000 O\n0.998398 0.249199 0.500000 O\n",
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"formula_full": "Mg8 Co4 O16",
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"spacegroup": 227
},
{
"id": "mp-753992",
"created_at": "2022-09-04T14:44:56.021373Z",
"structure_string": "Co2 Ag2 O6\n1.0\n2.498865 1.442893 5.211418\n-2.498724 1.443009 5.211319\n0.000168 -2.885118 5.211151\nCo Ag O\n2 2 6\ndirect\n0.163070 0.163145 0.163108 Co\n0.836932 0.836853 0.836888 Co\n0.362292 0.362277 0.362270 Ag\n0.637708 0.637724 0.637728 Ag\n0.039235 0.817892 0.440854 O\n0.559188 0.960762 0.182083 O\n0.182100 0.559177 0.960735 O\n0.817896 0.440824 0.039271 O\n0.440810 0.039240 0.817918 O\n0.960768 0.182105 0.559146 O\n",
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"volume": 112.71986320984168,
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"formula_full": "Co2 Ag2 O6",
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{
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"created_at": "2022-09-04T14:46:30.760713Z",
"structure_string": "Nb4 V4 O20\n1.0\n5.631662 0.000000 0.000000\n0.000000 7.112901 0.000000\n0.000000 0.000000 12.140191\nNb V O\n4 4 20\ndirect\n0.750000 0.843085 0.058916 Nb\n0.250000 0.343085 0.441084 Nb\n0.750000 0.656915 0.558916 Nb\n0.250000 0.156915 0.941084 Nb\n0.250000 0.528275 0.154119 V\n0.750000 0.028275 0.345881 V\n0.250000 0.971725 0.654119 V\n0.750000 0.471725 0.845881 V\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.250000 0.323278 0.074536 O\n0.000057 0.656760 0.124757 O\n0.499943 0.656760 0.124757 O\n0.750000 0.965650 0.204880 O\n0.250000 0.465650 0.295120 O\n0.999943 0.156760 0.375243 O\n0.500057 0.156760 0.375243 O\n0.750000 0.823278 0.425464 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.250000 0.176722 0.574536 O\n0.000057 0.843240 0.624757 O\n0.499943 0.843240 0.624757 O\n0.750000 0.534350 0.704880 O\n0.250000 0.034350 0.795120 O\n0.500057 0.343240 0.875243 O\n0.999943 0.343240 0.875243 O\n0.750000 0.676722 0.925464 O\n",
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"updated_at": "2021-11-28T01:37:40.789000Z",
"spacegroup": 62
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{
"id": "mp-753994",
"created_at": "2022-09-04T14:41:03.094704Z",
"structure_string": "Li4 Mn2 Si6 O16\n1.0\n-2.185410 4.519086 3.989209\n2.189078 -4.424012 3.919382\n7.915919 5.277978 -3.861335\nLi Mn Si O\n4 2 6 16\ndirect\n0.854567 0.785163 0.141193 Li\n0.854586 0.285165 0.641176 Li\n0.108857 0.689374 0.388696 Li\n0.108888 0.189393 0.888703 Li\n0.613983 0.085833 0.810805 Mn\n0.614007 0.585980 0.310874 Mn\n0.823147 0.259938 0.147260 Si\n0.823144 0.759927 0.647257 Si\n0.405148 0.931500 0.167672 Si\n0.405135 0.431473 0.667664 Si\n0.193163 0.250753 0.361740 Si\n0.193173 0.750768 0.861738 Si\n0.858637 0.648274 0.490148 O\n0.858634 0.148272 0.990151 O\n0.186445 0.796283 0.030073 O\n0.186440 0.296279 0.530074 O\n0.887558 0.543430 0.210972 O\n0.887562 0.043418 0.710968 O\n0.553335 0.763676 0.179325 O\n0.553334 0.263670 0.679323 O\n0.313460 0.494471 0.351930 O\n0.313483 0.994474 0.851924 O\n0.557362 0.174679 0.156474 O\n0.557356 0.674660 0.656452 O\n0.944656 0.148945 0.256124 O\n0.944658 0.648947 0.756121 O\n0.298238 0.026230 0.307581 O\n0.298239 0.526228 0.807580 O\n",
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"volume_molar": 8.00245857706985,
"formula_full": "Li4 Mn2 Si6 O16",
"formula_reduced": "Li2MnSi3O8",
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"updated_at": "2021-11-28T01:35:09.448000Z",
"spacegroup": 1
},
{
"id": "mp-753995",
"created_at": "2022-09-04T14:47:26.698940Z",
"structure_string": "Y4 Tm4 O12\n1.0\n5.664251 0.000000 0.000000\n0.000000 5.922676 0.000000\n0.000000 0.000000 8.305271\nY Tm O\n4 4 12\ndirect\n0.015379 0.947000 0.750000 Y\n0.484621 0.447000 0.750000 Y\n0.515379 0.553000 0.250000 Y\n0.984621 0.053000 0.250000 Y\n0.000000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.144907 0.422350 0.250000 O\n0.182790 0.186148 0.575148 O\n0.182790 0.186148 0.924852 O\n0.317210 0.686148 0.924852 O\n0.317210 0.686148 0.575148 O\n0.355093 0.922350 0.250000 O\n0.644907 0.077650 0.750000 O\n0.682790 0.313852 0.424852 O\n0.682790 0.313852 0.075148 O\n0.817210 0.813852 0.075148 O\n0.817210 0.813852 0.424852 O\n0.855093 0.577650 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Tm",
"O"
],
"chemical_system": "O-Tm-Y",
"density": 7.290992135474123,
"density_atomic": 0.07178202775390433,
"volume": 278.62127367824564,
"volume_molar": 8.38948264410439,
"formula_full": "Y4 Tm4 O12",
"formula_reduced": "YTmO3",
"formula_anonymous": "ABC3",
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"energy_uncorrected": -173.76434043,
"band_gap": 4.582000000000001,
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"updated_at": "2021-11-28T01:38:07.756000Z",
"spacegroup": 62
},
{
"id": "mp-753996",
"created_at": "2022-09-04T14:41:16.833032Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n5.073275 -0.000100 0.000005\n-0.000217 10.988581 -0.000003\n0.000006 -0.000002 6.267632\nLi Mn O F\n4 8 4 12\ndirect\n0.059873 0.591243 0.250005 Li\n0.440168 0.091244 0.250004 Li\n0.559827 0.908748 0.750004 Li\n0.940120 0.408756 0.750004 Li\n0.500000 0.500000 0.500008 Mn\n0.500000 0.500002 0.999998 Mn\n0.543148 0.209608 0.750011 Mn\n0.456857 0.790395 0.250011 Mn\n0.000069 0.000006 0.999948 Mn\n0.999974 0.000010 0.499965 Mn\n0.956729 0.709673 0.750011 Mn\n0.043276 0.290335 0.250011 Mn\n0.263254 0.443248 0.250003 O\n0.236732 0.943254 0.249991 O\n0.763241 0.056745 0.749993 O\n0.736750 0.556759 0.750003 O\n0.197860 0.888513 0.749992 F\n0.302116 0.388491 0.750004 F\n0.697881 0.611504 0.250003 F\n0.802150 0.111483 0.249995 F\n0.231196 0.671056 0.014324 F\n0.231197 0.671056 0.485688 F\n0.268768 0.171014 0.014351 F\n0.268768 0.171015 0.485658 F\n0.731225 0.828983 0.514357 F\n0.731226 0.828982 0.985649 F\n0.768795 0.328940 0.514324 F\n0.768798 0.328939 0.985686 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.608266112997037,
"density_atomic": 0.08013542126072838,
"volume": 349.4085331990616,
"volume_molar": 7.51495489167815,
"formula_full": "Li4 Mn8 O4 F12",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
"energy": -198.58573219,
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"total_magnetization": 7e-07,
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"updated_at": "2021-11-28T01:35:15.384000Z",
"spacegroup": 62
}
]
}