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{
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{
"id": "mp-777400",
"created_at": "2022-09-04T14:43:51.830236Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.180054 0.038951 0.032135\n-0.685291 5.233925 0.055846\n-1.877822 -2.730400 6.596609\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.919864 0.563792 0.172967 Li\n0.507370 0.500660 0.504313 Mn\n0.998967 0.998035 0.993747 V\n0.440804 0.118089 0.758841 P\n0.555229 0.884829 0.242074 P\n0.271586 0.135170 0.910257 O\n0.362245 0.824959 0.602152 O\n0.365810 0.329881 0.665691 O\n0.242109 0.801239 0.132658 O\n0.746663 0.207360 0.893435 O\n0.644763 0.671883 0.335349 O\n0.647829 0.181858 0.392578 O\n0.719810 0.848419 0.086480 O\n0.118469 0.315604 0.246082 F\n0.877537 0.690696 0.751961 F\n",
"nsites": 15,
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"elements": [
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"V",
"P",
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"volume_molar": 7.234003501351677,
"formula_full": "Li1 Mn1 V1 P2 O8 F2",
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},
{
"id": "mp-647450",
"created_at": "2022-09-04T14:44:03.199180Z",
"structure_string": "Na4 Ca8 Ti4 Si8 O32 F4\n1.0\n-5.804294 0.000000 0.000000\n-0.003725 -7.607145 0.000000\n0.096359 3.779552 18.900591\nNa Ca Ti Si O F\n4 8 4 8 32 4\ndirect\n0.270082 0.500046 0.495950 Na\n0.976948 0.000778 0.997093 Na\n0.981399 0.496647 0.997986 Na\n0.275890 0.045945 0.498079 Na\n0.075120 0.658062 0.328550 Ca\n0.464541 0.329638 0.674266 Ca\n0.786360 0.836899 0.176415 Ca\n0.461768 0.831152 0.671929 Ca\n0.187567 0.657650 0.821775 Ca\n0.778773 0.334679 0.179055 Ca\n0.177207 0.162035 0.823473 Ca\n0.071978 0.154203 0.326648 Ca\n0.776012 0.872143 0.500961 Ti\n0.534995 0.236692 0.974971 Ti\n0.411251 0.763769 0.026974 Ti\n0.780139 0.314803 0.502991 Ti\n0.292940 0.094609 0.153216 Si\n0.579234 0.431650 0.354442 Si\n0.684565 0.904433 0.844461 Si\n0.684216 0.441801 0.847977 Si\n0.950176 0.582727 0.650883 Si\n0.947350 0.049521 0.650370 Si\n0.576789 0.899476 0.351524 Si\n0.291175 0.560255 0.156985 Si\n0.711244 0.772749 0.048095 O\n0.702904 0.589780 0.686228 O\n0.664250 0.411073 0.928537 O\n0.681211 0.276456 0.058279 O\n0.666610 0.021374 0.924140 O\n0.234228 0.228057 0.953489 O\n0.319107 0.911009 0.325208 O\n0.057114 0.600626 0.201724 O\n0.540705 0.261514 0.555131 O\n0.611148 0.986552 0.434868 O\n0.609037 0.418392 0.436505 O\n0.319762 0.398626 0.327545 O\n0.056685 0.090407 0.196045 O\n0.951408 0.053248 0.566238 O\n0.803988 0.386170 0.306147 O\n0.273163 0.983750 0.072557 O\n0.451534 0.900044 0.799074 O\n0.262862 0.604844 0.078571 O\n0.539438 0.092910 0.188638 O\n0.704416 0.082976 0.687282 O\n0.939704 0.907083 0.814717 O\n0.985740 0.730740 0.451150 O\n0.801582 0.900845 0.303880 O\n0.939052 0.406873 0.818674 O\n0.558780 0.782681 0.548979 O\n0.967559 0.473084 0.570140 O\n0.186061 0.101508 0.691548 O\n0.008556 0.208824 0.446628 O\n0.453317 0.395608 0.802168 O\n0.540272 0.591872 0.191340 O\n0.188440 0.580866 0.693776 O\n0.272272 0.719693 0.942696 O\n0.683371 0.683700 0.865802 F\n0.984161 0.804402 0.633025 F\n0.260879 0.318459 0.133933 F\n0.579967 0.670593 0.364270 F\n",
"nsites": 60,
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"elements": [
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"Ca",
"Ti",
"Si",
"O",
"F"
],
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"density": 2.8189243399178805,
"density_atomic": 0.07189600673995925,
"volume": 834.5387000006004,
"volume_molar": 8.37618253511838,
"formula_full": "Na4 Ca8 Ti4 Si8 O32 F4",
"formula_reduced": "NaCa2TiSi2O8F",
"formula_anonymous": "ABCD2E2F8",
"energy": -454.65198637,
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"updated_at": "2021-11-28T01:36:20.444000Z",
"spacegroup": 1
},
{
"id": "mp-867682",
"created_at": "2022-09-04T14:40:33.070384Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n4.424348 5.312308 0.051949\n-5.884107 5.293871 -0.013372\n-2.063204 -2.792536 6.462034\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.747328 0.821055 0.180224 Li\n0.247350 0.321033 0.180267 Li\n0.496816 0.499666 0.993835 V\n0.997062 0.999768 0.994103 V\n0.002555 0.498246 0.502510 Cr\n0.502753 0.998109 0.502589 Cr\n0.275556 0.841792 0.756008 P\n0.775647 0.341751 0.756092 P\n0.724299 0.162531 0.243698 P\n0.224284 0.662510 0.243689 P\n0.195494 0.932953 0.907291 O\n0.695448 0.432875 0.907260 O\n0.588104 0.235485 0.597412 O\n0.087919 0.735640 0.597232 O\n0.342114 0.982917 0.664509 O\n0.842062 0.482885 0.664520 O\n0.518133 0.276898 0.125325 O\n0.018154 0.776910 0.125306 O\n0.478763 0.732477 0.901964 O\n0.978960 0.232618 0.902082 O\n0.665479 0.013094 0.336111 O\n0.165346 0.513111 0.336055 O\n0.420933 0.763606 0.395382 O\n0.920898 0.263635 0.395370 O\n0.789036 0.063971 0.086352 O\n0.288887 0.563889 0.086331 O\n0.233957 0.090944 0.260050 F\n0.733852 0.591004 0.259906 F\n0.767320 0.911980 0.738449 F\n0.267027 0.412048 0.737965 F\n",
"nsites": 30,
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"elements": [
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"P",
"O",
"F"
],
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"density_atomic": 0.08456728082402815,
"volume": 354.74712805801937,
"volume_molar": 7.1211237979037945,
"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -231.61999529,
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"updated_at": "2021-11-28T01:35:04.152000Z",
"spacegroup": 1
},
{
"id": "mp-759852",
"created_at": "2022-09-04T14:41:54.488318Z",
"structure_string": "Li3 V3 Cr3 P6 O24 F6\n1.0\n-7.333602 0.000000 0.000000\n-0.365825 -7.934248 0.000000\n2.689115 3.834370 9.145628\nLi V Cr P O F\n3 3 3 6 24 6\ndirect\n0.682736 0.930020 0.501187 Li\n0.982957 0.402519 0.163485 Li\n0.649473 0.737788 0.833317 Li\n0.009694 0.999252 0.000339 V\n0.331061 0.666422 0.332692 V\n0.664052 0.333057 0.665586 V\n0.496605 0.499583 0.001945 Cr\n0.167731 0.833302 0.666369 Cr\n0.834616 0.166487 0.333204 Cr\n0.431662 0.931306 0.184290 P\n0.903889 0.737903 0.149127 P\n0.238220 0.401753 0.482766 P\n0.758957 0.597352 0.518141 P\n0.090637 0.266922 0.850145 P\n0.577444 0.068879 0.815530 P\n0.457364 0.763612 0.053693 O\n0.887143 0.782959 0.012170 O\n0.105938 0.664511 0.193054 O\n0.442119 0.883440 0.320448 O\n0.878537 0.902859 0.280335 O\n0.773593 0.568325 0.110497 O\n0.225679 0.448660 0.344985 O\n0.559013 0.672062 0.470174 O\n0.441757 0.902488 0.775623 O\n0.224340 0.995074 0.136884 O\n0.892097 0.765178 0.557424 O\n0.216873 0.571810 0.612674 O\n0.788892 0.430560 0.391079 O\n0.102823 0.239120 0.441635 O\n0.775339 0.990489 0.862982 O\n0.564672 0.095259 0.225013 O\n0.443289 0.334777 0.529494 O\n0.759084 0.560404 0.656364 O\n0.229445 0.427674 0.893315 O\n0.117139 0.095182 0.724526 O\n0.575581 0.104920 0.676009 O\n0.887954 0.335307 0.799564 O\n0.085143 0.226770 0.988133 O\n0.552054 0.238195 0.941847 O\n0.225424 0.829101 0.486836 F\n0.439318 0.502664 0.179841 F\n0.109842 0.836158 0.844982 F\n0.895704 0.170563 0.155945 F\n0.559463 0.503705 0.823513 F\n0.772886 0.161912 0.510021 F\n",
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],
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"formula_full": "Li3 V3 Cr3 P6 O24 F6",
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},
{
"id": "mp-760187",
"created_at": "2022-09-04T14:46:59.900056Z",
"structure_string": "Li4 V4 Cr4 P8 O32 F8\n1.0\n-5.164604 0.000000 0.000000\n2.028325 7.042937 0.000000\n-0.152587 -1.266859 -19.466139\nLi V Cr P O F\n4 4 4 8 32 8\ndirect\n0.966366 0.709219 0.109163 Li\n0.716516 0.460154 0.358552 Li\n0.467928 0.211588 0.608246 Li\n0.031056 0.288864 0.889702 Li\n0.000128 0.999791 0.999696 V\n0.750350 0.755598 0.251127 V\n0.500743 0.505707 0.501046 V\n0.250633 0.249872 0.749585 V\n0.870298 0.872005 0.625286 Cr\n0.631239 0.628717 0.873905 Cr\n0.369737 0.371951 0.125150 Cr\n0.121618 0.122837 0.375220 Cr\n0.910766 0.228440 0.528350 P\n0.844668 0.519987 0.719887 P\n0.590124 0.274545 0.972225 P\n0.343924 0.022902 0.220834 P\n0.656286 0.980632 0.779865 P\n0.410680 0.725908 0.027527 P\n0.160141 0.478351 0.278381 P\n0.093843 0.772787 0.470807 P\n0.945012 0.098936 0.805038 O\n0.890928 0.151994 0.453643 O\n0.768057 0.082971 0.579857 O\n0.988312 0.627090 0.286523 O\n0.755641 0.121255 0.965884 O\n0.971935 0.669042 0.670000 O\n0.851981 0.594831 0.794881 O\n0.738815 0.377170 0.536482 O\n0.733744 0.415740 0.919747 O\n0.804644 0.652362 0.446551 O\n0.611316 0.360417 0.045899 O\n0.477057 0.124676 0.784894 O\n0.472343 0.167592 0.169293 O\n0.555672 0.401361 0.695260 O\n0.708068 0.823924 0.050920 O\n0.353446 0.106369 0.294465 O\n0.650171 0.905833 0.705296 O\n0.292439 0.176189 0.949451 O\n0.457428 0.574345 0.301637 O\n0.528749 0.831280 0.830220 O\n0.516825 0.873652 0.217288 O\n0.390646 0.640766 0.954176 O\n0.208026 0.324381 0.551604 O\n0.266782 0.584142 0.080338 O\n0.266906 0.623538 0.467212 O\n0.139389 0.401239 0.203706 O\n0.017783 0.333169 0.330000 O\n0.244032 0.878362 0.034614 O\n0.023122 0.375316 0.715484 O\n0.222662 0.917821 0.419464 O\n0.102256 0.855477 0.544545 O\n0.054652 0.902282 0.196626 O\n0.937499 0.819859 0.920890 F\n0.685294 0.569981 0.168848 F\n0.814358 0.932675 0.330134 F\n0.437277 0.319874 0.418609 F\n0.563004 0.682556 0.580275 F\n0.187696 0.067731 0.667951 F\n0.315172 0.432574 0.831831 F\n0.064409 0.180214 0.079174 F\n",
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"elements": [
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"formula_full": "Li4 V4 Cr4 P8 O32 F8",
"formula_reduced": "LiVCrP2(O4F)2",
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"energy": -463.13738718,
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"updated_at": "2021-11-28T01:37:43.995000Z",
"spacegroup": 1
},
{
"id": "mp-766092",
"created_at": "2022-09-04T14:45:29.657301Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n5.166984 0.000000 0.000000\n-2.380778 6.958157 0.000000\n-1.284901 -3.122746 9.871418\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.048843 0.128378 0.305183 Li\n0.951157 0.871622 0.694817 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.506097 0.067135 0.822700 P\n0.995727 0.560297 0.319058 P\n0.004273 0.439703 0.680942 P\n0.493903 0.932865 0.177300 P\n0.718166 0.957822 0.835801 O\n0.190557 0.441346 0.342177 O\n0.636038 0.291357 0.892498 O\n0.356817 0.006425 0.671460 O\n0.141062 0.787533 0.392355 O\n0.866298 0.510182 0.170584 O\n0.250601 0.971607 0.885511 O\n0.740981 0.478323 0.386778 O\n0.259019 0.521677 0.613222 O\n0.749399 0.028393 0.114489 O\n0.133702 0.489818 0.829416 O\n0.858938 0.212467 0.607645 O\n0.643183 0.993575 0.328540 O\n0.363962 0.708643 0.107502 O\n0.809443 0.558654 0.657823 O\n0.281834 0.042178 0.164199 O\n0.859383 0.713695 0.972950 F\n0.344332 0.202626 0.466768 F\n0.655668 0.797374 0.533232 F\n0.140617 0.286305 0.027050 F\n",
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"formula_full": "Li2 V2 Cr2 P4 O16 F4",
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},
{
"id": "mp-766001",
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"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n6.883578 0.000000 0.000000\n-0.163712 7.477667 0.000000\n-0.120751 -3.512390 6.866526\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.841680 0.411618 0.228592 Li\n0.158320 0.588382 0.771408 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.746210 0.251832 0.748122 Cr\n0.253790 0.748168 0.251878 Cr\n0.899451 0.783173 0.542399 P\n0.603329 0.718450 0.963303 P\n0.396671 0.281550 0.036697 P\n0.100549 0.216827 0.457601 P\n0.752551 0.887303 0.973622 O\n0.788483 0.965522 0.570237 O\n0.723898 0.538264 0.937088 O\n0.995138 0.319745 0.652162 O\n0.750434 0.607615 0.518734 O\n0.460456 0.663364 0.784992 O\n0.962139 0.182227 0.282625 O\n0.505232 0.188250 0.847423 O\n0.494768 0.811750 0.152577 O\n0.037861 0.817773 0.717375 O\n0.539544 0.336636 0.215008 O\n0.249566 0.392385 0.481266 O\n0.004862 0.680255 0.347838 O\n0.276102 0.461736 0.062912 O\n0.211517 0.034478 0.429763 O\n0.247449 0.112697 0.026378 O\n0.896512 0.224038 0.960157 F\n0.399365 0.717446 0.457387 F\n0.600635 0.282554 0.542613 F\n0.103488 0.775962 0.039843 F\n",
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"elements": [
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"formula_full": "Li2 V2 Cr2 P4 O16 F4",
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}