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{
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{
"id": "mp-849674",
"created_at": "2022-09-04T14:45:54.738261Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.745085 0.000000 0.000000\n0.073006 9.824769 0.000000\n0.051639 2.343661 10.918850\nLi Mn P O\n8 8 16 56\ndirect\n0.109233 0.913696 0.023066 Li\n0.591230 0.587706 0.975996 Li\n0.922302 0.659421 0.464154 Li\n0.048562 0.370390 0.508934 Li\n0.114097 0.355371 0.042956 Li\n0.891484 0.094093 0.974647 Li\n0.580311 0.151521 0.468127 Li\n0.282972 0.104163 0.549138 Li\n0.932006 0.796897 0.673666 Mn\n0.228523 0.727352 0.838502 Mn\n0.713100 0.772764 0.169628 Mn\n0.423026 0.688979 0.337833 Mn\n0.571797 0.297540 0.675888 Mn\n0.288143 0.241657 0.828051 Mn\n0.772677 0.283687 0.164064 Mn\n0.073107 0.186354 0.331726 Mn\n0.447149 0.977293 0.753374 P\n0.714145 0.880626 0.882885 P\n0.933517 0.936114 0.243213 P\n0.154481 0.864538 0.430493 P\n0.641033 0.618834 0.571664 P\n0.418815 0.571762 0.754340 P\n0.053620 0.476854 0.755078 P\n0.211881 0.619307 0.119527 P\n0.785052 0.386365 0.882296 P\n0.940917 0.528568 0.244656 P\n0.568802 0.433539 0.244114 P\n0.347987 0.367840 0.424646 P\n0.856828 0.117304 0.577325 P\n0.075979 0.066364 0.759934 P\n0.291580 0.116277 0.114951 P\n0.563271 0.031516 0.239729 P\n0.424730 0.985345 0.620191 O\n0.852906 0.963264 0.570824 O\n0.091544 0.920543 0.732973 O\n0.344171 0.896996 0.844532 O\n0.592645 0.902348 0.783254 O\n0.828078 0.809162 0.820397 O\n0.659426 0.772741 0.997212 O\n0.259084 0.975975 0.093714 O\n0.074700 0.870753 0.301292 O\n0.938572 0.940635 0.107681 O\n0.556786 0.885513 0.202616 O\n0.292299 0.802046 0.409663 O\n0.819669 0.833191 0.301784 O\n0.058635 0.777302 0.527603 O\n0.563163 0.702710 0.461693 O\n0.301232 0.670853 0.694427 O\n0.784428 0.672972 0.585256 O\n0.044529 0.626481 0.786518 O\n0.559883 0.634781 0.694364 O\n0.417518 0.588543 0.886893 O\n0.750224 0.524271 0.909874 O\n0.164732 0.730914 0.004129 O\n0.325662 0.679650 0.186839 O\n0.083108 0.608556 0.213034 O\n0.575128 0.581640 0.272183 O\n0.833345 0.618119 0.162714 O\n0.083401 0.476406 0.624706 O\n0.332936 0.514067 0.443321 O\n0.643487 0.460747 0.570926 O\n0.926999 0.510659 0.381070 O\n0.150207 0.386713 0.852825 O\n0.408076 0.422248 0.733388 O\n0.907224 0.403810 0.782748 O\n0.674447 0.310086 0.825166 O\n0.848616 0.283369 0.998233 O\n0.235368 0.481407 0.087894 O\n0.584987 0.429971 0.110635 O\n0.423988 0.368585 0.295125 O\n0.947694 0.385213 0.201828 O\n0.206218 0.300540 0.411917 O\n0.680861 0.329657 0.310532 O\n0.434034 0.270068 0.523272 O\n0.946244 0.205417 0.474081 O\n0.189105 0.168437 0.694742 O\n0.714240 0.176609 0.587537 O\n0.456837 0.132593 0.782643 O\n0.071453 0.076078 0.893136 O\n0.932443 0.131519 0.702483 O\n0.746392 0.017211 0.911934 O\n0.335849 0.225284 0.999381 O\n0.172902 0.190145 0.175380 O\n0.414257 0.104583 0.211138 O\n0.664192 0.122080 0.149783 O\n0.920462 0.083275 0.274870 O\n0.168382 0.015073 0.444858 O\n0.586181 0.023641 0.372178 O\n",
"nsites": 88,
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"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9966719514139735,
"density_atomic": 0.08417784294294321,
"volume": 1045.405737702824,
"volume_molar": 7.154068754270506,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.6994249200001,
"energy_per_atom": -7.644311646818182,
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"updated_at": "2021-11-28T01:37:13.435000Z",
"spacegroup": 1
},
{
"id": "mp-849678",
"created_at": "2022-09-04T14:47:03.373361Z",
"structure_string": "Li8 Fe16 O4 F32\n1.0\n4.601588 7.617710 0.000000\n-4.601588 7.617710 0.000000\n0.000000 0.932066 10.633720\nLi Fe O F\n8 16 4 32\ndirect\n0.670406 0.675383 0.708141 Li\n0.675383 0.670406 0.208141 Li\n0.008756 0.000456 0.495135 Li\n0.000456 0.008756 0.995135 Li\n0.352188 0.324067 0.797223 Li\n0.324067 0.352188 0.297223 Li\n0.300420 0.000900 0.745293 Li\n0.000900 0.300420 0.245293 Li\n0.992350 0.687100 0.755266 Fe\n0.687100 0.992350 0.255266 Fe\n0.667558 0.907306 0.942555 Fe\n0.907306 0.667558 0.442555 Fe\n0.847907 0.493939 0.955293 Fe\n0.493939 0.847907 0.455293 Fe\n0.359401 0.688662 0.947851 Fe\n0.688662 0.359401 0.447851 Fe\n0.837342 0.158011 0.748948 Fe\n0.158011 0.837342 0.248948 Fe\n0.320525 0.648183 0.530258 Fe\n0.648183 0.320525 0.030258 Fe\n0.519153 0.146407 0.543983 Fe\n0.146407 0.519153 0.043983 Fe\n0.058441 0.355939 0.583955 Fe\n0.355939 0.058441 0.083955 Fe\n0.783237 0.706492 0.853276 O\n0.914558 0.587051 0.618846 O\n0.706492 0.783237 0.353276 O\n0.587051 0.914558 0.118846 O\n0.934184 0.926526 0.663600 F\n0.926526 0.934184 0.163600 F\n0.567039 0.911141 0.618299 F\n0.911141 0.567039 0.118299 F\n0.429490 0.765961 0.794218 F\n0.733059 0.392430 0.838899 F\n0.765961 0.429490 0.294218 F\n0.392430 0.733059 0.338899 F\n0.263085 0.905324 0.553547 F\n0.577853 0.578317 0.554391 F\n0.904080 0.239842 0.563422 F\n0.905324 0.263085 0.053547 F\n0.578317 0.577853 0.054391 F\n0.239842 0.904080 0.063422 F\n0.753552 0.093947 0.931681 F\n0.401819 0.430971 0.952032 F\n0.102850 0.744061 0.931722 F\n0.093947 0.753552 0.431681 F\n0.430971 0.401819 0.452032 F\n0.744061 0.102850 0.431722 F\n0.593005 0.234987 0.686310 F\n0.249403 0.571748 0.694476 F\n0.234987 0.593005 0.186310 F\n0.571748 0.249403 0.194476 F\n0.111748 0.426893 0.884178 F\n0.411422 0.089718 0.888041 F\n0.426893 0.111748 0.384178 F\n0.284407 0.213809 0.650281 F\n0.089718 0.411422 0.388041 F\n0.213809 0.284407 0.150281 F\n0.067226 0.077961 0.818878 F\n0.077961 0.067226 0.318878 F\n",
"nsites": 60,
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"elements": [
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"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.6106322418007766,
"density_atomic": 0.08048294636918124,
"volume": 745.4995462613354,
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"formula_full": "Li8 Fe16 O4 F32",
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"energy": -381.93183023,
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"updated_at": "2021-11-28T01:37:53.456000Z",
"spacegroup": 9
},
{
"id": "mp-849679",
"created_at": "2022-09-04T14:43:37.368095Z",
"structure_string": "Li14 Mn8 P16 O56\n1.0\n9.892145 0.000000 0.000000\n0.048986 9.912262 0.000000\n0.032117 2.529264 11.061770\nLi Mn P O\n14 8 16 56\ndirect\n0.719924 0.110620 0.554009 Li\n0.424354 0.167963 0.456663 Li\n0.111258 0.087840 0.972194 Li\n0.908555 0.343202 0.041338 Li\n0.606319 0.413392 0.027916 Li\n0.919695 0.336881 0.542861 Li\n0.221312 0.388662 0.448506 Li\n0.069048 0.663300 0.459894 Li\n0.391198 0.584275 0.969595 Li\n0.588525 0.850295 0.042865 Li\n0.092329 0.654204 0.956066 Li\n0.893825 0.915073 0.028287 Li\n0.583563 0.823290 0.548038 Li\n0.279397 0.888257 0.446593 Li\n0.919458 0.199914 0.326718 Mn\n0.217140 0.255775 0.173544 Mn\n0.711930 0.244708 0.824730 Mn\n0.419120 0.294710 0.682752 Mn\n0.581190 0.700619 0.330227 Mn\n0.285683 0.758510 0.174230 Mn\n0.783625 0.741685 0.821376 Mn\n0.077412 0.796698 0.673866 Mn\n0.454168 0.024869 0.242626 P\n0.706199 0.119484 0.108089 P\n0.931827 0.059574 0.756940 P\n0.150030 0.123200 0.573888 P\n0.647564 0.377385 0.425221 P\n0.432990 0.441140 0.243952 P\n0.046916 0.525270 0.239471 P\n0.205681 0.381294 0.891248 P\n0.795265 0.618843 0.108016 P\n0.952023 0.474270 0.757298 P\n0.568807 0.560011 0.756378 P\n0.351017 0.621430 0.574084 P\n0.849525 0.876297 0.427091 P\n0.067341 0.940552 0.244373 P\n0.293733 0.882069 0.891274 P\n0.546687 0.974565 0.758183 P\n0.419657 0.020677 0.373943 O\n0.837030 0.025174 0.445644 O\n0.085879 0.086416 0.269904 O\n0.355688 0.109376 0.151927 O\n0.600251 0.097472 0.221364 O\n0.831419 0.179471 0.156692 O\n0.645341 0.228445 0.001977 O\n0.269412 0.017615 0.923411 O\n0.079477 0.113000 0.704471 O\n0.935515 0.064304 0.889340 O\n0.539831 0.124929 0.779240 O\n0.289876 0.188076 0.581700 O\n0.826148 0.164320 0.688419 O\n0.063493 0.224565 0.481839 O\n0.563509 0.275367 0.518089 O\n0.326480 0.337382 0.311807 O\n0.789513 0.315230 0.418069 O\n0.036179 0.376163 0.214552 O\n0.579568 0.382027 0.293748 O\n0.434234 0.439125 0.110961 O\n0.776993 0.479921 0.075912 O\n0.134243 0.277562 0.997928 O\n0.328850 0.322426 0.841671 O\n0.100379 0.405687 0.778475 O\n0.588576 0.415562 0.728654 O\n0.859478 0.386218 0.854787 O\n0.085938 0.523087 0.369112 O\n0.342759 0.473305 0.555699 O\n0.651562 0.526228 0.440222 O\n0.920290 0.475267 0.628210 O\n0.137216 0.615813 0.143189 O\n0.416302 0.586684 0.271692 O\n0.898027 0.594697 0.223287 O\n0.670379 0.683189 0.153530 O\n0.864604 0.723097 0.000963 O\n0.222628 0.518894 0.926436 O\n0.562834 0.559800 0.890246 O\n0.419969 0.613713 0.704238 O\n0.962536 0.623316 0.785145 O\n0.210025 0.685457 0.580829 O\n0.670172 0.669769 0.692286 O\n0.436111 0.723645 0.481279 O\n0.941311 0.783144 0.517760 O\n0.173704 0.836446 0.312626 O\n0.707727 0.819423 0.412960 O\n0.469690 0.874787 0.218036 O\n0.064729 0.936049 0.111755 O\n0.919773 0.886591 0.295206 O\n0.724316 0.980721 0.075580 O\n0.366194 0.776297 0.996386 O\n0.172643 0.812939 0.844060 O\n0.398922 0.907190 0.775914 O\n0.639505 0.885841 0.854675 O\n0.912521 0.914068 0.731651 O\n0.161640 0.975756 0.554583 O\n0.585081 0.973828 0.628392 O\n",
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"elements": [
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],
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"volume": 1084.6456295341873,
"volume_molar": 6.94881771890818,
"formula_full": "Li14 Mn8 P16 O56",
"formula_reduced": "Li7Mn4(P2O7)4",
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"updated_at": "2021-11-28T01:36:15.954000Z",
"spacegroup": 1
},
{
"id": "mp-849682",
"created_at": "2022-09-04T14:47:32.939011Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.435882 0.000000 0.000000\n1.891777 9.999378 0.000000\n1.233157 1.715531 10.100622\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.207697 0.191540 0.365662 Li\n0.125465 0.475416 0.300946 Li\n0.458370 0.143611 0.966174 Li\n0.542427 0.855924 0.034198 Li\n0.875935 0.524903 0.698639 Li\n0.790521 0.808855 0.633703 Li\n0.168036 0.832356 0.332559 Mn\n0.333563 0.666432 0.667674 Mn\n0.667105 0.333486 0.333090 Mn\n0.500259 0.499965 0.000334 V\n0.829805 0.168318 0.666141 V\n0.999215 0.000178 0.000301 V\n0.060805 0.303754 0.070819 P\n0.271173 0.363244 0.595422 P\n0.605460 0.028823 0.262675 P\n0.391053 0.970531 0.738069 P\n0.731423 0.637903 0.404241 P\n0.938790 0.696118 0.928977 P\n0.174149 0.766207 0.105425 H\n0.163838 0.897119 0.563256 H\n0.496968 0.564480 0.230269 H\n0.503034 0.435990 0.770557 H\n0.836488 0.102208 0.436357 H\n0.825856 0.233320 0.894379 H\n0.108336 0.148438 0.074640 O\n0.014167 0.336365 0.213614 O\n0.023070 0.318839 0.665298 O\n0.166863 0.036293 0.654815 O\n0.164405 0.630303 0.011379 O\n0.310302 0.347935 0.000915 O\n0.195576 0.854216 0.127247 O\n0.336592 0.003906 0.881901 O\n0.320053 0.329370 0.452982 O\n0.224622 0.518792 0.591125 O\n0.142264 0.808443 0.542323 O\n0.551471 0.184530 0.257175 O\n0.473788 0.476640 0.207502 O\n0.497034 0.297872 0.678107 O\n0.350198 0.984089 0.327268 O\n0.640064 0.015131 0.670533 O\n0.512063 0.700339 0.318980 O\n0.526816 0.523706 0.792587 O\n0.441026 0.814845 0.744048 O\n0.860204 0.190152 0.458475 O\n0.783453 0.481842 0.408753 O\n0.681951 0.671105 0.546207 O\n0.662682 0.996100 0.118787 O\n0.805839 0.145901 0.871361 O\n0.689268 0.652090 0.999306 O\n0.835185 0.369641 0.988779 O\n0.823468 0.965750 0.348223 O\n0.986194 0.681824 0.336128 O\n0.984573 0.663198 0.786763 O\n0.891041 0.851666 0.924916 O\n",
"nsites": 54,
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"elements": [
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
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"updated_at": "2021-11-28T01:38:13.281000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:41:01.109985Z",
"structure_string": "Fe12 O12\n1.0\n2.653931 -4.596744 0.000000\n2.653931 4.596744 0.000000\n0.000000 0.000000 10.604470\nFe O\n12 12\ndirect\n0.327232 0.993117 0.124811 Fe\n0.327232 0.993117 0.375189 Fe\n0.006883 0.334115 0.124811 Fe\n0.006883 0.334115 0.375189 Fe\n0.665885 0.672768 0.124811 Fe\n0.665885 0.672768 0.375189 Fe\n0.334115 0.006883 0.624811 Fe\n0.334115 0.006883 0.875189 Fe\n0.672768 0.665885 0.624811 Fe\n0.672768 0.665885 0.875189 Fe\n0.993117 0.327232 0.875189 Fe\n0.993117 0.327232 0.624811 Fe\n0.988760 0.664947 0.750000 O\n0.333333 0.666667 0.514471 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.333333 0.666667 0.985529 O\n0.335053 0.323813 0.750000 O\n0.676187 0.011240 0.750000 O\n0.323813 0.335053 0.250000 O\n0.666667 0.333333 0.014471 O\n0.666667 0.333333 0.485529 O\n0.011240 0.676187 0.250000 O\n0.664947 0.988760 0.250000 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Fe12 O12",
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{
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"O"
],
"chemical_system": "Cu-Li-O-Ti-V",
"density": 4.050552138802368,
"density_atomic": 0.09487793516115617,
"volume": 295.1160346443062,
"volume_molar": 6.347251075575173,
"formula_full": "Li4 Ti3 V2 Cu3 O16",
"formula_reduced": "Li4Ti3V2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -207.58149,
"energy_per_atom": -7.413624642857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.18949,
"band_gap": 0.0549999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0004355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.155000Z",
"spacegroup": 8
}
]
}