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{
"id": "mp-753696",
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"structure_string": "Li2 V2 P4 O16\n1.0\n8.345912 0.000000 0.000000\n0.000000 4.914038 0.000000\n0.000000 4.147930 6.737853\nLi V P O\n2 2 4 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.176312 0.805242 0.242719 P\n0.676312 0.194758 0.257281 P\n0.323688 0.805242 0.742719 P\n0.823688 0.194758 0.757281 P\n0.363867 0.774262 0.272077 O\n0.098351 0.743441 0.427760 O\n0.375192 0.571420 0.673730 O\n0.135998 0.151320 0.062137 O\n0.875192 0.428580 0.826270 O\n0.635998 0.848680 0.437863 O\n0.598351 0.256559 0.072240 O\n0.863867 0.225738 0.227923 O\n0.136133 0.774262 0.772077 O\n0.401649 0.743441 0.927760 O\n0.364002 0.151320 0.562137 O\n0.124808 0.571420 0.173730 O\n0.864002 0.848680 0.937863 O\n0.624808 0.428580 0.326270 O\n0.901649 0.256559 0.572240 O\n0.636133 0.225738 0.727923 O\n",
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{
"id": "mp-753697",
"created_at": "2022-09-04T14:40:44.017534Z",
"structure_string": "Li4 Fe4 B4 O12\n1.0\n-0.202952 0.010015 3.177298\n8.973790 -0.005249 0.323784\n-0.006638 9.731312 0.019932\nLi Fe B O\n4 4 4 12\ndirect\n0.244141 0.124122 0.711531 Li\n0.257962 0.375418 0.211265 Li\n0.741826 0.624583 0.788740 Li\n0.756106 0.875942 0.288447 Li\n0.749729 0.210829 0.943227 Fe\n0.250331 0.789016 0.056753 Fe\n0.748333 0.290248 0.442160 Fe\n0.251617 0.709742 0.557851 Fe\n0.256632 0.110500 0.207125 B\n0.241159 0.389160 0.706632 B\n0.758778 0.610842 0.293392 B\n0.743385 0.889512 0.792870 B\n0.734773 0.042128 0.795632 O\n0.763787 0.457941 0.296224 O\n0.235995 0.542068 0.703793 O\n0.265525 0.957898 0.204376 O\n0.239717 0.186750 0.330982 O\n0.240458 0.313621 0.831112 O\n0.760271 0.686363 0.168884 O\n0.760763 0.813288 0.669019 O\n0.264272 0.198082 0.086908 O\n0.247878 0.301795 0.586751 O\n0.751491 0.698224 0.413244 O\n0.735073 0.801926 0.913081 O\n",
"nsites": 24,
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"formula_full": "Li4 Fe4 B4 O12",
"formula_reduced": "LiFeBO3",
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"updated_at": "2021-11-28T01:35:11.204000Z",
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},
{
"id": "mp-753699",
"created_at": "2022-09-04T14:45:41.508801Z",
"structure_string": "Bi8 O10 F4\n1.0\n5.421179 0.000000 0.000000\n0.000000 5.825913 0.000000\n0.000000 0.468180 14.082603\nBi O F\n8 10 4\ndirect\n0.113622 0.766691 0.786368 Bi\n0.714546 0.790507 0.546406 Bi\n0.386378 0.766691 0.286368 Bi\n0.785454 0.790507 0.046406 Bi\n0.214546 0.209493 0.953594 Bi\n0.613622 0.233309 0.713632 Bi\n0.285454 0.209493 0.453594 Bi\n0.886378 0.233309 0.213632 Bi\n0.990388 0.921330 0.914674 O\n0.000000 0.000000 0.500000 O\n0.803917 0.881053 0.707568 O\n0.509612 0.921330 0.414674 O\n0.500000 0.000000 0.000000 O\n0.696083 0.881053 0.207568 O\n0.303917 0.118947 0.792432 O\n0.490388 0.078670 0.585326 O\n0.196083 0.118947 0.292432 O\n0.009612 0.078670 0.085326 O\n0.855302 0.480818 0.858706 F\n0.355302 0.519182 0.641294 F\n0.644698 0.480818 0.358706 F\n0.144698 0.519182 0.141294 F\n",
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"volume": 444.7753177115935,
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"formula_full": "Bi8 O10 F4",
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"updated_at": "2021-11-28T01:37:14.617000Z",
"spacegroup": 14
},
{
"id": "mp-753700",
"created_at": "2022-09-04T14:41:52.942708Z",
"structure_string": "Li4 Si4 W2 O14\n1.0\n5.440638 0.000000 0.000000\n0.559203 6.146242 0.000000\n0.458574 2.905067 8.267446\nLi Si W O\n4 4 2 14\ndirect\n0.291469 0.941629 0.145743 Li\n0.252525 0.809834 0.531442 Li\n0.747475 0.190166 0.468558 Li\n0.708531 0.058371 0.854257 Li\n0.691652 0.728626 0.340669 Si\n0.209870 0.799905 0.869455 Si\n0.790130 0.200095 0.130545 Si\n0.308348 0.271374 0.659331 Si\n0.765333 0.579755 0.720342 W\n0.234667 0.420245 0.279658 W\n0.601012 0.324038 0.646673 O\n0.109405 0.484711 0.654077 O\n0.781348 0.319237 0.935607 O\n0.713753 0.931885 0.158384 O\n0.741410 0.830266 0.488466 O\n0.422107 0.697775 0.770250 O\n0.933969 0.823725 0.797598 O\n0.066031 0.176275 0.202402 O\n0.577893 0.302225 0.229750 O\n0.258590 0.169734 0.511534 O\n0.286247 0.068115 0.841616 O\n0.218652 0.680763 0.064393 O\n0.890595 0.515289 0.345923 O\n0.398988 0.675962 0.353327 O\n",
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"formula_full": "Li4 Si4 W2 O14",
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"energy": -189.993696,
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"updated_at": "2021-11-28T01:35:39.589000Z",
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},
{
"id": "mp-753701",
"created_at": "2022-09-04T14:43:00.784568Z",
"structure_string": "Li6 V2 O1 F11\n1.0\n5.113609 -0.005622 0.006959\n-2.552092 1.479318 4.646702\n2.570970 -7.258365 4.614020\nLi V O F\n6 2 1 11\ndirect\n0.147021 0.348039 0.057718 Li\n0.362815 0.404471 0.691581 Li\n0.648498 0.608446 0.333809 Li\n0.823309 0.617046 0.931230 Li\n0.883028 0.153621 0.413472 Li\n0.640968 0.131148 0.815023 Li\n0.169466 0.894683 0.567188 V\n0.346131 0.857600 0.177799 V\n0.374836 0.875220 0.372655 O\n0.073912 0.552338 0.705136 F\n0.074910 0.025411 0.216684 F\n0.562535 0.646969 0.133423 F\n0.253361 0.270298 0.470533 F\n0.254226 0.782152 0.980643 F\n0.768622 0.724821 0.531310 F\n0.729903 0.201647 0.040926 F\n0.455293 0.374115 0.875102 F\n0.551488 0.107858 0.613156 F\n0.956839 0.482383 0.272832 F\n0.952738 0.969413 0.764001 F\n",
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"formula_full": "Li6 V2 O1 F11",
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},
{
"id": "mp-753702",
"created_at": "2022-09-04T14:47:23.036586Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n2.754466 4.141118 -0.000032\n-8.263852 4.141419 0.000094\n-0.000072 0.000000 6.241561\nLi V Si O\n4 4 4 16\ndirect\n0.493670 0.164553 0.250004 Li\n0.993670 0.664552 0.249996 Li\n0.006330 0.335449 0.750003 Li\n0.506330 0.835448 0.749996 Li\n0.500006 0.500000 0.999999 V\n0.000003 0.000005 0.500006 V\n0.000005 0.999996 0.999997 V\n0.499994 0.499996 0.500005 V\n0.522639 0.174241 0.750011 Si\n0.022639 0.674240 0.749990 Si\n0.977361 0.325759 0.250010 Si\n0.477360 0.825759 0.249988 Si\n0.670642 0.383749 0.250052 O\n0.170640 0.883749 0.249942 O\n0.589084 0.356557 0.750033 O\n0.089086 0.856556 0.749962 O\n0.829360 0.116251 0.750058 O\n0.329358 0.616252 0.749947 O\n0.910914 0.143444 0.250037 O\n0.410915 0.643444 0.249968 O\n0.144615 0.381520 0.035566 O\n0.644618 0.881522 0.035564 O\n0.355384 0.118480 0.535566 O\n0.855383 0.618477 0.535563 O\n0.144617 0.381523 0.464435 O\n0.644614 0.881520 0.464433 O\n0.355381 0.118478 0.964437 O\n0.855384 0.618480 0.964434 O\n",
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"volume": 284.7960875518511,
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"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
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"spacegroup": 63
},
{
"id": "mp-753703",
"created_at": "2022-09-04T14:39:47.943932Z",
"structure_string": "Li6 Ni4 O4 F6\n1.0\n0.000000 -2.079159 -2.079159\n10.390449 0.000000 -2.079159\n0.000000 -4.158317 4.158317\nLi Ni O F\n6 4 4 6\ndirect\n0.200000 0.600000 0.400000 Li\n0.200000 0.600000 0.900000 Li\n0.798766 0.402468 0.600617 Li\n0.798766 0.402468 0.100617 Li\n0.601234 0.797532 0.699383 Li\n0.601234 0.797532 0.199383 Li\n0.999679 0.000642 0.500161 Ni\n0.400321 0.199358 0.799839 Ni\n0.999679 0.000642 0.000161 Ni\n0.400321 0.199358 0.299839 Ni\n0.501756 0.996488 0.749122 O\n0.501756 0.996488 0.249122 O\n0.898244 0.203512 0.550878 O\n0.898244 0.203512 0.050878 O\n0.700000 0.600000 0.650000 F\n0.700000 0.600000 0.150000 F\n0.295986 0.408029 0.352007 F\n0.295986 0.408029 0.852007 F\n0.104014 0.791971 0.447993 F\n0.104014 0.791971 0.947993 F\n",
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"formula_full": "Li6 Ni4 O4 F6",
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"updated_at": "2021-11-28T01:34:36.700000Z",
"spacegroup": 139
},
{
"id": "mp-753704",
"created_at": "2022-09-04T14:41:27.642258Z",
"structure_string": "W2 O2 F8\n1.0\n5.352150 0.000000 0.000000\n-1.932721 5.971346 0.000000\n-0.587068 -1.645985 6.289579\nW O F\n2 2 8\ndirect\n0.913785 0.782075 0.747871 W\n0.086215 0.217925 0.252129 W\n0.995161 0.257358 0.499713 O\n0.004839 0.742642 0.500287 O\n0.844706 0.319324 0.104463 F\n0.842979 0.901292 0.110356 F\n0.638862 0.505292 0.730985 F\n0.343433 0.075447 0.293603 F\n0.656567 0.924553 0.706397 F\n0.361138 0.494708 0.269015 F\n0.157021 0.098708 0.889644 F\n0.155294 0.680676 0.895537 F\n",
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],
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"formula_full": "W2 O2 F8",
"formula_reduced": "WOF4",
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"energy": -82.63099851999999,
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"spacegroup": 2
},
{
"id": "mp-753705",
"created_at": "2022-09-04T14:48:10.119086Z",
"structure_string": "Li1 Mn3 O4 F2\n1.0\n5.081904 -0.067566 0.159480\n-2.407470 1.741686 4.676959\n2.596012 -4.627516 -0.085038\nLi Mn O F\n1 3 4 2\ndirect\n0.617514 0.906311 0.626845 Li\n0.158243 0.440671 0.147661 Mn\n0.383677 0.076084 0.347150 Mn\n0.832981 0.512588 0.849779 Mn\n0.086876 0.278162 0.460073 O\n0.534236 0.733063 0.225162 O\n0.786129 0.280019 0.062082 O\n0.438177 0.249600 0.738911 O\n0.241496 0.794670 0.969160 F\n0.920672 0.728831 0.573176 F\n",
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"volume": 109.48256754278329,
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"formula_full": "Li1 Mn3 O4 F2",
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"spacegroup": 1
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{
"id": "mp-753706",
"created_at": "2022-09-04T14:39:17.367689Z",
"structure_string": "Mn6 Sn2 O16\n1.0\n2.913208 -5.045825 0.000000\n2.913208 5.045825 0.000000\n0.000000 0.000000 9.430786\nMn Sn O\n6 2 16\ndirect\n0.167706 0.832294 0.213409 Mn\n0.167706 0.335413 0.213409 Mn\n0.664587 0.832294 0.213409 Mn\n0.335413 0.167706 0.713409 Mn\n0.832294 0.664587 0.713409 Mn\n0.832294 0.167706 0.713409 Mn\n0.333333 0.666667 0.493370 Sn\n0.666667 0.333333 0.993370 Sn\n0.158696 0.841304 0.604393 O\n0.034364 0.517182 0.329550 O\n0.333333 0.666667 0.108818 O\n0.000000 0.000000 0.313612 O\n0.000000 0.000000 0.813612 O\n0.158696 0.317392 0.604393 O\n0.482818 0.965636 0.329550 O\n0.482818 0.517182 0.329550 O\n0.317392 0.158696 0.104393 O\n0.682608 0.841304 0.604393 O\n0.517182 0.482818 0.829550 O\n0.517182 0.034364 0.829550 O\n0.666667 0.333333 0.608818 O\n0.841304 0.682608 0.104393 O\n0.965636 0.482818 0.829550 O\n0.841304 0.158696 0.104393 O\n",
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{
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"structure_string": "Bi6 O10\n1.0\n2.863750 6.090082 0.000000\n-2.863750 6.090082 0.000000\n0.000000 2.955842 7.765068\nBi O\n6 10\ndirect\n0.680900 0.688510 0.158267 Bi\n0.688510 0.680900 0.658267 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.319100 0.311490 0.841733 Bi\n0.311490 0.319100 0.341733 Bi\n0.911216 0.413836 0.888639 O\n0.920636 0.394391 0.451379 O\n0.394391 0.920636 0.951379 O\n0.413836 0.911216 0.388639 O\n0.605609 0.079364 0.048621 O\n0.891053 0.108947 0.250000 O\n0.586164 0.088784 0.611361 O\n0.108947 0.891053 0.750000 O\n0.079364 0.605609 0.548621 O\n0.088784 0.586164 0.111361 O\n",
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"elements": [
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{
"id": "mp-753708",
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"structure_string": "Ti4 O4 F4\n1.0\n4.770315 0.000000 0.000000\n0.000000 5.173814 0.000000\n0.000000 0.210699 5.698118\nTi O F\n4 4 4\ndirect\n0.515607 0.785225 0.640342 Ti\n0.984393 0.785225 0.140342 Ti\n0.015607 0.214775 0.859658 Ti\n0.484393 0.214775 0.359658 Ti\n0.765388 0.911317 0.868671 O\n0.734612 0.911317 0.368671 O\n0.265388 0.088683 0.631329 O\n0.234612 0.088683 0.131329 O\n0.230263 0.582615 0.878347 F\n0.269737 0.582615 0.378347 F\n0.730263 0.417385 0.621653 F\n0.769737 0.417385 0.121653 F\n",
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"formula_full": "Ti4 O4 F4",
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"updated_at": "2021-11-28T01:36:24.211000Z",
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]
}