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{
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"results": [
{
"id": "mp-1177151",
"created_at": "2022-09-04T14:41:35.959461Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n6.398594 0.000000 0.000000\n1.020034 9.418112 0.000000\n0.692095 4.673895 9.107267\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.257000 0.895695 0.699795 Li\n0.522585 0.761491 0.548806 Li\n0.053714 0.748921 0.513176 Li\n0.946286 0.251079 0.486824 Li\n0.477415 0.238509 0.451194 Li\n0.501684 0.761686 0.060222 Li\n0.743000 0.104305 0.300205 Li\n0.042341 0.743897 0.015858 Li\n0.957659 0.256103 0.984142 Li\n0.498316 0.238314 0.939778 Li\n0.246378 0.343330 0.668926 Fe\n0.753622 0.656670 0.331074 Fe\n0.243588 0.336945 0.179387 Fe\n0.756412 0.663055 0.820613 Fe\n0.743742 0.413222 0.680100 P\n0.256258 0.586778 0.319900 P\n0.740206 0.423890 0.181220 P\n0.259794 0.576110 0.818780 P\n0.757000 0.953376 0.613869 C\n0.753150 0.949248 0.142053 C\n0.243000 0.046624 0.386131 C\n0.246850 0.050752 0.857947 C\n0.735677 0.924980 0.747692 O\n0.442463 0.686102 0.764610 O\n0.792602 0.831543 0.582961 O\n0.201109 0.546272 0.686805 O\n0.257506 0.902681 0.498495 O\n0.555078 0.309547 0.719513 O\n0.684761 0.577521 0.543952 O\n0.269472 0.096273 0.716519 O\n0.940073 0.332037 0.635067 O\n0.730528 0.903727 0.283481 O\n0.315239 0.422479 0.456048 O\n0.059927 0.667963 0.364933 O\n0.444922 0.690453 0.280487 O\n0.742494 0.097319 0.501505 O\n0.798891 0.453728 0.313195 O\n0.207398 0.168457 0.417039 O\n0.783690 0.830242 0.107492 O\n0.208740 0.566981 0.184058 O\n0.255996 0.904605 0.950767 O\n0.557537 0.313898 0.235390 O\n0.683898 0.584789 0.047967 O\n0.264323 0.075020 0.252308 O\n0.926611 0.324025 0.149296 O\n0.316102 0.415211 0.952033 O\n0.073389 0.675975 0.850704 O\n0.744004 0.095395 0.049233 O\n0.791260 0.433019 0.815942 O\n0.216310 0.169758 0.892508 O\n",
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"C",
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],
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"density": 2.761505615617296,
"density_atomic": 0.09110317865093294,
"volume": 548.828270762954,
"volume_molar": 6.610242199203803,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
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"band_gap": 1.6246999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.017000Z",
"spacegroup": 2
},
{
"id": "mp-771819",
"created_at": "2022-09-04T14:46:56.883435Z",
"structure_string": "Li3 Fe3 S6 O24\n1.0\n8.366621 0.000000 0.000000\n4.171893 7.271385 0.000000\n4.133881 2.399054 7.558706\nLi Fe S O\n3 3 6 24\ndirect\n0.166853 0.156395 0.543987 Li\n0.179464 0.777924 0.628913 Li\n0.778908 0.413153 0.628196 Li\n0.354663 0.347495 0.943532 Fe\n0.643099 0.642635 0.069014 Fe\n0.846860 0.859088 0.440861 Fe\n0.036850 0.467991 0.750892 S\n0.463735 0.748048 0.749610 S\n0.749822 0.033253 0.748112 S\n0.252446 0.953921 0.251593 S\n0.534870 0.255849 0.252211 S\n0.955271 0.541388 0.251504 S\n0.109949 0.507092 0.085392 O\n0.298545 0.108269 0.086228 O\n0.003566 0.347374 0.700217 O\n0.513536 0.298216 0.077931 O\n0.027976 0.661724 0.609051 O\n0.231857 0.379371 0.773566 O\n0.377240 0.615568 0.766057 O\n0.338201 0.945788 0.700376 O\n0.628261 0.235249 0.763524 O\n0.048999 0.979717 0.289257 O\n0.276383 0.960485 0.400817 O\n0.351887 0.284788 0.389182 O\n0.659738 0.702444 0.609336 O\n0.713143 0.021207 0.605694 O\n0.953383 0.000741 0.704235 O\n0.381800 0.763059 0.221614 O\n0.674379 0.051408 0.292673 O\n0.628438 0.383301 0.224491 O\n0.763346 0.633644 0.221410 O\n0.961691 0.362283 0.399423 O\n0.494643 0.687943 0.920315 O\n0.978492 0.680810 0.292856 O\n0.684805 0.896820 0.919487 O\n0.890300 0.500759 0.919641 O\n",
"nsites": 36,
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"elements": [
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"S",
"O"
],
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"density_atomic": 0.07828666831226948,
"volume": 459.84841066940515,
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"formula_full": "Li3 Fe3 S6 O24",
"formula_reduced": "LiFe(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -245.00843097,
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"updated_at": "2021-11-28T01:37:40.893000Z",
"spacegroup": 1
},
{
"id": "mp-555665",
"created_at": "2022-09-04T14:40:22.113925Z",
"structure_string": "Na4 V4 O12\n1.0\n3.659363 0.000000 0.000000\n0.000000 5.490298 0.000000\n0.000000 0.000000 14.597515\nNa V O\n4 4 12\ndirect\n0.250000 0.888316 0.327243 Na\n0.750000 0.111684 0.672757 Na\n0.750000 0.388316 0.172757 Na\n0.250000 0.611684 0.827243 Na\n0.750000 0.073216 0.914861 V\n0.250000 0.926784 0.085139 V\n0.250000 0.573216 0.585139 V\n0.750000 0.426784 0.414861 V\n0.250000 0.409300 0.683601 O\n0.750000 0.131350 0.388266 O\n0.250000 0.495794 0.448348 O\n0.750000 0.504206 0.551652 O\n0.750000 0.368650 0.888266 O\n0.750000 0.995794 0.051652 O\n0.750000 0.590700 0.316399 O\n0.750000 0.909300 0.816399 O\n0.250000 0.868650 0.611734 O\n0.250000 0.631350 0.111734 O\n0.250000 0.090700 0.183601 O\n0.250000 0.004206 0.948348 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 2.7614515757915514,
"density_atomic": 0.06819454802554133,
"volume": 293.27857694004035,
"volume_molar": 8.830824361127066,
"formula_full": "Na4 V4 O12",
"formula_reduced": "NaVO3",
"formula_anonymous": "ABC3",
"energy": -148.57124472,
"energy_per_atom": -7.428562236,
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"updated_at": "2021-11-28T01:34:52.874000Z",
"spacegroup": 62
},
{
"id": "mp-766462",
"created_at": "2022-09-04T14:40:14.981251Z",
"structure_string": "Li8 Fe4 P4 O20\n1.0\n5.608315 0.000000 0.000000\n0.000000 4.886323 0.000000\n0.000000 4.750707 15.860599\nLi Fe P O\n8 4 4 20\ndirect\n0.577038 0.591940 0.411070 Li\n0.086712 0.910276 0.093325 Li\n0.092814 0.493292 0.510066 Li\n0.423932 0.193655 0.306176 Li\n0.913288 0.910276 0.593325 Li\n0.422962 0.591940 0.911070 Li\n0.907186 0.493292 0.010066 Li\n0.576068 0.193655 0.806176 Li\n0.081495 0.708055 0.297692 Fe\n0.584344 0.810009 0.197081 Fe\n0.918505 0.708055 0.797692 Fe\n0.415656 0.810009 0.697081 Fe\n0.084763 0.111430 0.901550 P\n0.590101 0.408576 0.596293 P\n0.915237 0.111430 0.401550 P\n0.409899 0.408576 0.096293 P\n0.923807 0.291383 0.825319 O\n0.479781 0.438240 0.682364 O\n0.911192 0.871027 0.199898 O\n0.411382 0.792889 0.298487 O\n0.845652 0.519949 0.587798 O\n0.341203 0.218498 0.888721 O\n0.971884 0.125594 0.984182 O\n0.430690 0.554776 0.521514 O\n0.928855 0.790743 0.395092 O\n0.408880 0.074305 0.109587 O\n0.076193 0.291383 0.325319 O\n0.520219 0.438240 0.182364 O\n0.088808 0.871027 0.699898 O\n0.588618 0.792889 0.798487 O\n0.658797 0.218498 0.388721 O\n0.154348 0.519949 0.087798 O\n0.028116 0.125594 0.484182 O\n0.569310 0.554776 0.021514 O\n0.071145 0.790743 0.895092 O\n0.591120 0.074305 0.609587 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Fe",
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"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.761389742161436,
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"volume": 434.64446683042263,
"volume_molar": 7.270805999466545,
"formula_full": "Li8 Fe4 P4 O20",
"formula_reduced": "Li2FePO5",
"formula_anonymous": "ABC2D5",
"energy": -256.59730025,
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"updated_at": "2021-11-28T01:34:50.547000Z",
"spacegroup": 7
},
{
"id": "mp-8258",
"created_at": "2022-09-04T14:41:02.036578Z",
"structure_string": "Ba2 Al8 S14\n1.0\n5.958498 0.000000 0.000000\n0.000000 6.302313 0.000000\n0.000000 0.000000 15.043619\nBa Al S\n2 8 14\ndirect\n0.479874 0.353055 0.500000 Ba\n0.979874 0.646945 0.000000 Ba\n0.089301 0.830033 0.380466 Al\n0.071556 0.316239 0.747512 Al\n0.571556 0.683761 0.752488 Al\n0.589301 0.169967 0.119534 Al\n0.589301 0.169967 0.880466 Al\n0.089301 0.830033 0.619534 Al\n0.071556 0.316239 0.252488 Al\n0.571556 0.683761 0.247512 Al\n0.975629 0.645655 0.500000 S\n0.475629 0.354345 0.000000 S\n0.966822 0.196771 0.119685 S\n0.466822 0.803229 0.380315 S\n0.466822 0.803229 0.619685 S\n0.966822 0.196771 0.880315 S\n0.986561 0.173018 0.383693 S\n0.486561 0.826982 0.116307 S\n0.486561 0.826982 0.883693 S\n0.986561 0.173018 0.616307 S\n0.961409 0.667789 0.251569 S\n0.461409 0.332211 0.248431 S\n0.461409 0.332211 0.751569 S\n0.961409 0.667789 0.748431 S\n",
"nsites": 24,
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"elements": [
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],
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"volume": 564.9227857082748,
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"formula_full": "Ba2 Al8 S14",
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"energy": -129.93544267,
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},
{
"id": "mp-776264",
"created_at": "2022-09-04T14:48:01.094415Z",
"structure_string": "Li2 Fe2 F8\n1.0\n2.615975 5.836953 0.000000\n-2.615975 5.836953 0.000000\n0.000000 0.166927 5.465695\nLi Fe F\n2 2 8\ndirect\n0.052872 0.947128 0.750000 Li\n0.947128 0.052872 0.250000 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.756084 0.065122 0.976158 F\n0.065122 0.756084 0.476158 F\n0.657584 0.775850 0.698815 F\n0.224150 0.342416 0.801185 F\n0.775850 0.657584 0.198815 F\n0.342416 0.224150 0.301185 F\n0.934878 0.243916 0.523842 F\n0.243916 0.934878 0.023842 F\n",
"nsites": 12,
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"elements": [
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"F"
],
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"density": 2.76127454958888,
"density_atomic": 0.07189291143652644,
"volume": 166.91492610637536,
"volume_molar": 8.37654316631326,
"formula_full": "Li2 Fe2 F8",
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"spacegroup": 15
},
{
"id": "mp-1214257",
"created_at": "2022-09-04T14:45:52.627680Z",
"structure_string": "C16 S4 Br16\n1.0\n4.457937 0.000000 0.000000\n0.000000 12.737571 0.000000\n0.000000 0.000000 16.933421\nC S Br\n16 4 16\ndirect\n0.186206 0.166075 0.758128 C\n0.813794 0.833925 0.258128 C\n0.813794 0.666075 0.758128 C\n0.186206 0.333925 0.258128 C\n0.162734 0.167195 0.612164 C\n0.837266 0.832805 0.112164 C\n0.837266 0.667195 0.612164 C\n0.162734 0.332805 0.112164 C\n0.300562 0.256086 0.641702 C\n0.699438 0.743914 0.141702 C\n0.699438 0.756086 0.641702 C\n0.300562 0.243914 0.141702 C\n0.313809 0.255539 0.726346 C\n0.686191 0.744461 0.226346 C\n0.686191 0.755539 0.726346 C\n0.313809 0.244461 0.226346 C\n0.044350 0.084128 0.686280 S\n0.955650 0.915872 0.186280 S\n0.955650 0.584128 0.686280 S\n0.044350 0.415872 0.186280 S\n0.152530 0.129201 0.864701 Br\n0.847470 0.870799 0.364701 Br\n0.847470 0.629201 0.864701 Br\n0.152530 0.370799 0.364701 Br\n0.475790 0.364609 0.788048 Br\n0.524210 0.635391 0.288048 Br\n0.524210 0.864609 0.788048 Br\n0.475790 0.135391 0.288048 Br\n0.093731 0.131245 0.506560 Br\n0.906269 0.868755 0.006560 Br\n0.906269 0.631245 0.506560 Br\n0.093731 0.368755 0.006560 Br\n0.452048 0.365098 0.578071 Br\n0.547952 0.634902 0.078071 Br\n0.547952 0.865098 0.578071 Br\n0.452048 0.134902 0.078071 Br\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.7612380269109114,
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"volume": 961.5353392657307,
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"formula_full": "C16 S4 Br16",
"formula_reduced": "C4SBr4",
"formula_anonymous": "AB4C4",
"energy": -191.68605141,
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"spacegroup": 29
},
{
"id": "mp-1662030",
"created_at": "2022-09-04T14:42:48.145676Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-1.025801 -0.900451 5.727559\n7.445204 0.665053 0.347851\n-3.230179 8.631542 -0.824214\nLi Fe P O\n4 4 4 16\ndirect\n0.996516 0.991113 0.750977 Li\n0.003578 0.009010 0.249028 Li\n0.867982 0.484495 0.106176 Li\n0.132013 0.515423 0.893849 Li\n0.501417 0.014439 0.757480 Fe\n0.498610 0.985484 0.242500 Fe\n0.624904 0.508011 0.363543 Fe\n0.374952 0.492180 0.636489 Fe\n0.183884 0.751256 0.439493 P\n0.816011 0.248727 0.560509 P\n0.303533 0.249702 0.061034 P\n0.696574 0.750290 0.938964 P\n0.556464 0.372249 0.138140 O\n0.443550 0.627874 0.861909 O\n0.358558 0.611999 0.454872 O\n0.641355 0.388033 0.545151 O\n0.937711 0.632586 0.354874 O\n0.062202 0.367350 0.645123 O\n0.751182 0.880223 0.837114 O\n0.248990 0.119645 0.162805 O\n0.123081 0.374669 0.048022 O\n0.876909 0.625216 0.951979 O\n0.185492 0.871289 0.604405 O\n0.814446 0.128686 0.395597 O\n0.304021 0.123532 0.897110 O\n0.696156 0.876574 0.102871 O\n0.739281 0.120708 0.656372 O\n0.260629 0.879240 0.343615 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density_atomic": 0.07378009957099672,
"volume": 379.50612919756645,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -210.63301179,
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"updated_at": "2021-11-28T01:35:51.936000Z",
"spacegroup": 2
},
{
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{
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{
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"structure_string": "Li4 Cr2 Si4 O12\n1.0\n-0.001936 3.841999 3.500043\n-9.756475 3.841485 0.002369\n0.000874 -3.841201 3.498758\nLi Cr Si O\n4 2 4 12\ndirect\n0.508805 0.838874 0.923655 Li\n0.096932 0.664065 0.836567 Li\n0.836315 0.338916 0.097943 Li\n0.923913 0.163952 0.510699 Li\n0.678776 0.501306 0.679245 Cr\n0.927782 0.001538 0.929470 Cr\n0.193408 0.836077 0.383699 Si\n0.777965 0.667134 0.299122 Si\n0.299075 0.335524 0.779560 Si\n0.382875 0.166874 0.195238 Si\n0.095635 0.987224 0.585299 O\n0.174420 0.831016 0.067137 O\n0.024283 0.734928 0.456886 O\n0.507617 0.768263 0.473691 O\n0.754004 0.672082 0.987576 O\n0.831592 0.515996 0.349519 O\n0.349275 0.486594 0.831388 O\n0.987735 0.330482 0.755644 O\n0.473694 0.233749 0.509640 O\n0.456298 0.268381 0.026914 O\n0.066271 0.172451 0.176726 O\n0.583663 0.015633 0.095651 O\n",
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{
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]
}