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{
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{
"id": "mp-776087",
"created_at": "2022-09-04T14:46:16.966155Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n2.763627 -2.482913 -6.642567\n4.498936 5.316848 0.080890\n3.143465 -2.806305 6.609528\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.077733 0.651133 0.266177 Li\n0.580995 0.151152 0.768800 Li\n0.420301 0.846991 0.233254 Li\n0.920256 0.350557 0.730088 Li\n0.500018 0.499407 0.499715 Mn\n0.249336 0.749445 0.748778 Mn\n0.000302 0.001856 0.001662 V\n0.751142 0.248784 0.250317 V\n0.222952 0.100377 0.459901 P\n0.280572 0.402904 0.041853 P\n0.717697 0.600674 0.955061 P\n0.779783 0.896161 0.544264 P\n0.104028 0.269002 0.017878 O\n0.039494 0.212350 0.426298 O\n0.462579 0.288376 0.074246 O\n0.689290 0.000706 0.348043 O\n0.400147 0.235327 0.484211 O\n0.330486 0.548380 0.213455 O\n0.825714 0.044276 0.713311 O\n0.809109 0.495168 0.150564 O\n0.187419 0.509729 0.845881 O\n0.174345 0.954584 0.289038 O\n0.671101 0.453876 0.784540 O\n0.602851 0.760616 0.519465 O\n0.314108 0.992753 0.655227 O\n0.533637 0.712725 0.920937 O\n0.964452 0.786230 0.578281 O\n0.892656 0.737364 0.980708 O\n0.767959 0.103398 0.030567 F\n0.255600 0.598526 0.520261 F\n0.742214 0.393422 0.469961 F\n0.231721 0.903754 0.977254 F\n",
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"O",
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"volume": 365.83086150525526,
"volume_molar": 6.884640444802227,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.734000Z",
"spacegroup": 1
},
{
"id": "mp-764845",
"created_at": "2022-09-04T14:46:28.702813Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n0.000280 4.950122 0.000131\n-1.147353 0.000127 7.309972\n7.663531 0.000416 -0.517273\nLi V O F\n4 4 4 12\ndirect\n0.752584 0.853915 0.133291 Li\n0.747512 0.354002 0.133249 Li\n0.252527 0.646062 0.866763 Li\n0.247450 0.146065 0.866732 Li\n0.236175 0.201662 0.329210 V\n0.736254 0.298367 0.670762 V\n0.263825 0.701624 0.329207 V\n0.763783 0.798401 0.670852 V\n0.533707 0.793636 0.456697 O\n0.966321 0.293602 0.456566 O\n0.033748 0.706356 0.543329 O\n0.466133 0.206292 0.543302 O\n0.427711 0.696740 0.097882 F\n0.072376 0.196762 0.097855 F\n0.927669 0.803269 0.902158 F\n0.572327 0.303250 0.902101 F\n0.949785 0.592518 0.197262 F\n0.550255 0.092523 0.197252 F\n0.449767 0.907509 0.802779 F\n0.050098 0.407451 0.802733 F\n0.094275 0.940882 0.305295 F\n0.405781 0.440912 0.305294 F\n0.594233 0.559113 0.694713 F\n0.905703 0.059086 0.694716 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"O",
"F"
],
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"density_atomic": 0.08747345901376247,
"volume": 274.36893739647365,
"volume_molar": 6.884534838221636,
"formula_full": "Li4 V4 O4 F12",
"formula_reduced": "LiVOF3",
"formula_anonymous": "ABCD3",
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"energy_uncorrected": -142.98269662,
"band_gap": 1.5865,
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"is_magnetic": true,
"total_magnetization": 7.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.213000Z",
"spacegroup": 14
},
{
"id": "mp-775639",
"created_at": "2022-09-04T14:45:37.238156Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.813574 0.000000 0.000000\n0.000000 8.430326 0.000000\n0.000000 0.387254 12.308477\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.999540 0.003282 0.999683 Li\n0.101279 0.006143 0.250271 Li\n0.000460 0.003282 0.499683 Li\n0.898721 0.006143 0.750271 Li\n0.806886 0.292471 0.046401 Li\n0.193114 0.292471 0.546401 Li\n0.501043 0.503913 0.999814 Li\n0.399846 0.503416 0.251111 Li\n0.498957 0.503913 0.499814 Li\n0.600154 0.503416 0.751111 Li\n0.803539 0.707775 0.448929 Li\n0.196461 0.707775 0.948929 Li\n0.993264 0.288937 0.357497 Mn\n0.006736 0.288937 0.857497 Mn\n0.502297 0.789836 0.352728 Mn\n0.497703 0.789836 0.852728 Mn\n0.499300 0.213424 0.144656 V\n0.500700 0.213424 0.644656 V\n0.997755 0.715663 0.141275 V\n0.002245 0.715663 0.641275 V\n0.800118 0.001845 0.250148 P\n0.199882 0.001845 0.750148 P\n0.356367 0.150750 0.395838 P\n0.643633 0.150750 0.895838 P\n0.147529 0.349320 0.104338 P\n0.852471 0.349320 0.604338 P\n0.706343 0.503562 0.249199 P\n0.293657 0.503562 0.749199 P\n0.145579 0.646422 0.396550 P\n0.854421 0.646422 0.896550 P\n0.353296 0.841922 0.104760 P\n0.646704 0.841922 0.604760 P\n0.409886 0.015455 0.106235 O\n0.590114 0.015455 0.606235 O\n0.910932 0.076515 0.334664 O\n0.089068 0.076515 0.834664 O\n0.702143 0.126241 0.188781 O\n0.297857 0.126241 0.688781 O\n0.181676 0.141283 0.410013 O\n0.818324 0.141283 0.910013 O\n0.407141 0.244342 0.291580 O\n0.063054 0.251044 0.019156 O\n0.412754 0.250368 0.493147 O\n0.592859 0.244342 0.791580 O\n0.936946 0.251044 0.519156 O\n0.097913 0.272446 0.212807 O\n0.587246 0.250368 0.993147 O\n0.902087 0.272446 0.712807 O\n0.323518 0.347651 0.091377 O\n0.676482 0.347651 0.591377 O\n0.798199 0.385664 0.316464 O\n0.201801 0.385664 0.816464 O\n0.597696 0.428003 0.163107 O\n0.402304 0.428003 0.663107 O\n0.103930 0.466855 0.409005 O\n0.896070 0.466855 0.909005 O\n0.107743 0.526716 0.092957 O\n0.892257 0.526716 0.592957 O\n0.597648 0.579447 0.333450 O\n0.402352 0.579447 0.833450 O\n0.805606 0.617814 0.183730 O\n0.194394 0.617814 0.683730 O\n0.318606 0.644912 0.409565 O\n0.681394 0.644912 0.909565 O\n0.091995 0.720502 0.287948 O\n0.406886 0.745467 0.007746 O\n0.908005 0.720502 0.787948 O\n0.059743 0.744413 0.481916 O\n0.400428 0.749220 0.207515 O\n0.593114 0.745467 0.507746 O\n0.940257 0.744413 0.981916 O\n0.599572 0.749220 0.707515 O\n0.176889 0.856094 0.091745 O\n0.823111 0.856094 0.591745 O\n0.713289 0.875478 0.313995 O\n0.286711 0.875478 0.813995 O\n0.909632 0.933604 0.163739 O\n0.090368 0.933604 0.663739 O\n0.411771 0.981784 0.396162 O\n0.588229 0.981784 0.896162 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9895185992489743,
"density_atomic": 0.08747606612395072,
"volume": 914.5358672924617,
"volume_molar": 6.884329653629855,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.25960335,
"energy_per_atom": -7.578245041875,
"energy_above_hull": null,
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"energy_uncorrected": -559.81160335,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.824000Z",
"spacegroup": 7
},
{
"id": "mp-1104249",
"created_at": "2022-09-04T14:45:57.074883Z",
"structure_string": "Li2 Nd2 B2 O8\n1.0\n6.715398 0.000000 0.000000\n0.000000 4.900964 0.000000\n0.000000 1.801378 4.862786\nLi Nd B O\n2 2 2 8\ndirect\n0.816327 0.511840 0.538085 Li\n0.316327 0.488160 0.461915 Li\n0.080124 0.808577 0.912967 Nd\n0.580124 0.191423 0.087033 Nd\n0.592223 0.861396 0.695677 B\n0.092223 0.138604 0.304323 B\n0.750428 0.663871 0.856936 O\n0.250428 0.336129 0.143064 O\n0.426120 0.895145 0.868557 O\n0.926120 0.104855 0.131443 O\n0.655307 0.173526 0.585308 O\n0.155307 0.826474 0.414692 O\n0.035870 0.246353 0.524120 O\n0.535870 0.753647 0.475880 O\n",
"nsites": 14,
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"elements": [
"Li",
"Nd",
"B",
"O"
],
"chemical_system": "B-Li-Nd-O",
"density": 4.689569353225213,
"density_atomic": 0.08747613951609164,
"volume": 160.04364250007438,
"volume_molar": 6.884323877704045,
"formula_full": "Li2 Nd2 B2 O8",
"formula_reduced": "LiNdBO4",
"formula_anonymous": "ABCD4",
"energy": -105.49573021,
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"updated_at": "2021-11-28T01:37:14.396000Z",
"spacegroup": 4
},
{
"id": "mp-1079966",
"created_at": "2022-09-04T14:41:51.006931Z",
"structure_string": "Cr3 Ni3 P3\n1.0\n2.891097 -5.007527 0.000000\n2.891097 5.007527 0.000000\n0.000000 0.000000 3.553335\nCr Ni P\n3 3 3\ndirect\n0.000000 0.408013 0.500000 Cr\n0.591987 0.591987 0.500000 Cr\n0.408013 0.000000 0.500000 Cr\n0.000000 0.744212 0.000000 Ni\n0.255788 0.255788 0.000000 Ni\n0.744212 0.000000 0.000000 Ni\n0.333333 0.666667 0.000000 P\n0.666667 0.333333 0.000000 P\n0.000000 0.000000 0.500000 P\n",
"nsites": 9,
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],
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"formula_full": "Cr3 Ni3 P3",
"formula_reduced": "CrNiP",
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"updated_at": "2021-11-28T01:35:34.107000Z",
"spacegroup": 189
},
{
"id": "mp-756138",
"created_at": "2022-09-04T14:39:36.611077Z",
"structure_string": "Li4 V6 Sb2 O16\n1.0\n-3.020594 1.741487 4.930861\n6.261104 7.097772 5.018835\n-3.020541 5.229314 -0.001683\nLi V Sb O\n4 6 2 16\ndirect\n0.434593 0.696268 0.434592 Li\n0.934575 0.196288 0.934576 Li\n0.065424 0.803712 0.065424 Li\n0.565407 0.303732 0.565408 Li\n0.499999 0.000000 0.500000 V\n0.499999 0.999999 0.000001 V\n0.000000 0.999999 0.500001 V\n0.000004 0.499999 0.000005 V\n0.999999 0.500000 0.500000 V\n0.500002 0.500000 0.999998 V\n0.250052 0.250064 0.250059 Sb\n0.749948 0.749936 0.749941 Sb\n0.367078 0.898751 0.367078 O\n0.867097 0.398719 0.867097 O\n0.132902 0.601281 0.132903 O\n0.632922 0.101249 0.632921 O\n0.593865 0.123756 0.141178 O\n0.093830 0.623753 0.641117 O\n0.141164 0.123761 0.593866 O\n0.641101 0.623753 0.093828 O\n0.141189 0.123773 0.141189 O\n0.641103 0.623936 0.641087 O\n0.358897 0.376065 0.358913 O\n0.858811 0.876227 0.858810 O\n0.358899 0.376247 0.906171 O\n0.858835 0.876239 0.406134 O\n0.906171 0.376247 0.358883 O\n0.406135 0.876244 0.858821 O\n",
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],
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"formula_full": "Li4 V6 Sb2 O16",
"formula_reduced": "Li2V3SbO8",
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"spacegroup": 166
},
{
"id": "mp-686097",
"created_at": "2022-09-04T14:43:13.282572Z",
"structure_string": "Li14 Nb16 O48\n1.0\n7.651538 0.000000 0.000000\n-3.240063 8.702645 0.000000\n-3.633914 -1.354598 13.390680\nLi Nb O\n14 16 48\ndirect\n0.500209 0.750165 0.749215 Li\n0.625254 0.124807 0.624848 Li\n0.125431 0.126782 0.625092 Li\n0.250220 0.999603 0.000612 Li\n0.375543 0.374951 0.875143 Li\n0.874476 0.373913 0.875933 Li\n0.125524 0.626087 0.124067 Li\n0.624457 0.625049 0.124857 Li\n0.749780 0.000397 0.999388 Li\n0.749399 0.498637 0.499022 Li\n0.874569 0.873218 0.374908 Li\n0.374746 0.875193 0.375152 Li\n0.499791 0.249835 0.250785 Li\n0.250601 0.501363 0.500978 Li\n0.689968 0.812416 0.564688 Nb\n0.441577 0.065912 0.812652 Nb\n0.055825 0.439578 0.688141 Nb\n0.189693 0.311892 0.064603 Nb\n0.810307 0.688108 0.935397 Nb\n0.945518 0.063417 0.812691 Nb\n0.944175 0.560422 0.311859 Nb\n0.559365 0.437446 0.684674 Nb\n0.558423 0.934088 0.187348 Nb\n0.684574 0.310926 0.065038 Nb\n0.315426 0.689074 0.934962 Nb\n0.310032 0.187584 0.435312 Nb\n0.440635 0.562554 0.315326 Nb\n0.054482 0.936583 0.187309 Nb\n0.188064 0.816162 0.564299 Nb\n0.811936 0.183838 0.435701 Nb\n0.484023 0.267052 0.578707 O\n0.650707 0.592906 0.593327 O\n0.826737 0.418127 0.733092 O\n0.100150 0.648356 0.648847 O\n0.269435 0.984635 0.671577 O\n0.233187 0.518014 0.827746 O\n0.451629 0.797075 0.606195 O\n0.408128 0.844975 0.845790 O\n0.671865 0.078772 0.769516 O\n0.578170 0.672530 0.984408 O\n0.848276 0.899176 0.699506 O\n0.845186 0.904339 0.904945 O\n0.032445 0.219422 0.721038 O\n0.019031 0.233308 0.921692 O\n0.299078 0.448700 0.643762 O\n0.980969 0.766692 0.078308 O\n0.203583 0.049533 0.859036 O\n0.154814 0.095661 0.095055 O\n0.470393 0.279143 0.780422 O\n0.421830 0.327470 0.015592 O\n0.639349 0.605417 0.798462 O\n0.328135 0.921228 0.230484 O\n0.604392 0.141084 0.952379 O\n0.591872 0.155025 0.154210 O\n0.773564 0.469249 0.969009 O\n0.766813 0.481986 0.172254 O\n0.050215 0.697510 0.902264 O\n0.730565 0.015365 0.328423 O\n0.949785 0.302490 0.097736 O\n0.899850 0.351644 0.351153 O\n0.226436 0.530751 0.030991 O\n0.173263 0.581873 0.266908 O\n0.395608 0.858916 0.047621 O\n0.078125 0.172966 0.482414 O\n0.360651 0.394583 0.201538 O\n0.349293 0.407094 0.406673 O\n0.529607 0.720857 0.219578 O\n0.515977 0.732948 0.421293 O\n0.796417 0.950467 0.140964 O\n0.700922 0.551300 0.356238 O\n0.967555 0.780578 0.278962 O\n0.921875 0.827034 0.517586 O\n0.151724 0.100824 0.300494 O\n0.108845 0.646453 0.450244 O\n0.282497 0.970850 0.471178 O\n0.548371 0.202925 0.393805 O\n0.717503 0.029150 0.528822 O\n0.891155 0.353547 0.549756 O\n",
"nsites": 78,
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"elements": [
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"Nb",
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],
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"density": 4.379440611428839,
"density_atomic": 0.08747661384208641,
"volume": 891.6668875730184,
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"formula_full": "Li14 Nb16 O48",
"formula_reduced": "Li7Nb8O24",
"formula_anonymous": "A7B8C24",
"energy": -646.1070828,
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"spacegroup": 2
},
{
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