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{
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{
"id": "mp-760827",
"created_at": "2022-09-04T14:42:55.078696Z",
"structure_string": "Li16 V8 F32\n1.0\n6.011073 0.000000 0.000000\n0.000000 9.035664 0.000000\n0.000000 0.000000 12.248030\nLi V F\n16 8 32\ndirect\n0.623713 0.755118 0.544947 Li\n0.222441 0.952505 0.610681 Li\n0.784785 0.470822 0.633620 Li\n0.256053 0.692857 0.724804 Li\n0.756053 0.192857 0.775196 Li\n0.284785 0.970822 0.866380 Li\n0.722441 0.452505 0.889319 Li\n0.123713 0.255118 0.955053 Li\n0.876287 0.755118 0.044947 Li\n0.277559 0.952505 0.110681 Li\n0.715215 0.470822 0.133620 Li\n0.243947 0.692857 0.224804 Li\n0.743947 0.192857 0.275196 Li\n0.215215 0.970822 0.366380 Li\n0.777559 0.452505 0.389319 Li\n0.376287 0.255118 0.455053 Li\n0.748310 0.096241 0.552108 V\n0.288062 0.316373 0.693362 V\n0.788062 0.816373 0.806638 V\n0.248310 0.596241 0.947892 V\n0.751690 0.096241 0.052108 V\n0.211938 0.316373 0.193362 V\n0.711938 0.816373 0.306638 V\n0.251690 0.596241 0.447892 V\n0.957519 0.503564 0.504678 F\n0.401498 0.431496 0.546236 F\n0.309984 0.744811 0.579696 F\n0.402206 0.142485 0.590962 F\n0.943866 0.251617 0.649825 F\n0.752869 0.678962 0.670090 F\n0.690781 0.000265 0.712410 F\n0.108704 0.881687 0.749783 F\n0.608704 0.381687 0.750217 F\n0.190781 0.500265 0.787590 F\n0.252869 0.178962 0.829910 F\n0.443866 0.751617 0.850175 F\n0.902206 0.642485 0.909038 F\n0.809984 0.244811 0.920304 F\n0.901498 0.931496 0.953764 F\n0.457519 0.003564 0.995322 F\n0.542481 0.503564 0.004678 F\n0.098502 0.431496 0.046236 F\n0.190016 0.744811 0.079696 F\n0.097794 0.142485 0.090962 F\n0.556134 0.251617 0.149825 F\n0.747131 0.678962 0.170090 F\n0.809219 0.000265 0.212410 F\n0.391296 0.881687 0.249783 F\n0.891296 0.381687 0.250217 F\n0.309219 0.500265 0.287590 F\n0.247131 0.178962 0.329910 F\n0.056134 0.751617 0.350175 F\n0.597794 0.642485 0.409038 F\n0.690016 0.244811 0.420304 F\n0.598502 0.931496 0.453764 F\n0.042481 0.003564 0.495322 F\n",
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"formula_full": "Li16 V8 F32",
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"updated_at": "2021-11-28T01:35:55.227000Z",
"spacegroup": 33
},
{
"id": "mp-752566",
"created_at": "2022-09-04T14:42:55.081069Z",
"structure_string": "Li6 Fe2 B10 O20\n1.0\n6.975474 0.000000 0.000000\n-3.347199 -6.287461 0.000000\n-3.389532 0.074690 -8.795169\nLi Fe B O\n6 2 10 20\ndirect\n0.238337 0.503471 0.750464 Li\n0.803081 0.993045 0.834061 Li\n0.025617 0.814766 0.536250 Li\n0.974383 0.185234 0.463750 Li\n0.196919 0.006955 0.165939 Li\n0.761663 0.496529 0.249536 Li\n0.214859 0.475459 0.117990 Fe\n0.785141 0.524541 0.882010 Fe\n0.307086 0.191453 0.927398 B\n0.410425 0.140947 0.709049 B\n0.361315 0.244714 0.432164 B\n0.218315 0.831152 0.864298 B\n0.742952 0.281957 0.602796 B\n0.257048 0.718043 0.397204 B\n0.781685 0.168848 0.135702 B\n0.638685 0.755286 0.567836 B\n0.589575 0.859053 0.290951 B\n0.692914 0.808547 0.072602 B\n0.278968 0.302022 0.011466 O\n0.271852 0.158055 0.551912 O\n0.407737 0.277095 0.813244 O\n0.216846 0.247046 0.293631 O\n0.132245 0.619880 0.893659 O\n0.655511 0.216970 0.726488 O\n0.050882 0.697722 0.379044 O\n0.693156 0.087252 0.253570 O\n0.597689 0.316343 0.461724 O\n0.775226 0.028944 0.043225 O\n0.224774 0.971056 0.956775 O\n0.402311 0.683657 0.538276 O\n0.306844 0.912748 0.746430 O\n0.949118 0.302278 0.620956 O\n0.344489 0.783030 0.273512 O\n0.867755 0.380120 0.106341 O\n0.783154 0.752954 0.706369 O\n0.592263 0.722905 0.186756 O\n0.728148 0.841945 0.448088 O\n0.721032 0.697978 0.988534 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 2.5029738027029107,
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"volume": 385.73870433916926,
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"formula_full": "Li6 Fe2 B10 O20",
"formula_reduced": "Li3Fe(BO2)5",
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"spacegroup": 2
},
{
"id": "mp-1176951",
"created_at": "2022-09-04T14:42:55.097670Z",
"structure_string": "Li6 Nb1 V3 P6 O24\n1.0\n8.697143 0.000000 0.000000\n4.128830 7.665001 0.000000\n4.111342 2.441658 7.277652\nLi Nb V P O\n6 1 3 6 24\ndirect\n0.971164 0.999954 0.991549 Li\n0.255138 0.645824 0.846666 Li\n0.525585 0.501605 0.495396 Li\n0.704589 0.347293 0.160468 Li\n0.346649 0.164458 0.702710 Li\n0.162766 0.704867 0.347362 Li\n0.146578 0.149031 0.149144 Nb\n0.858199 0.860107 0.852988 V\n0.641975 0.646285 0.638731 V\n0.354088 0.352388 0.351605 V\n0.945431 0.562635 0.252097 P\n0.558577 0.252452 0.944301 P\n0.251279 0.949082 0.558181 P\n0.750801 0.041192 0.461002 P\n0.459816 0.749148 0.035991 P\n0.042732 0.466992 0.751099 P\n0.870656 0.505300 0.715968 O\n0.700551 0.882747 0.488325 O\n0.933256 0.741400 0.085926 O\n0.468769 0.703939 0.879224 O\n0.759563 0.569449 0.410422 O\n0.991939 0.395285 0.193792 O\n0.742716 0.094989 0.914043 O\n0.546233 0.419824 0.766382 O\n0.404308 0.757149 0.570478 O\n0.822721 0.999094 0.609688 O\n0.903353 0.078111 0.263688 O\n0.621603 0.805644 0.985893 O\n0.392057 0.190869 0.995619 O\n0.098124 0.919174 0.748043 O\n0.189503 0.993744 0.395755 O\n0.589435 0.228477 0.448266 O\n0.448468 0.587294 0.220530 O\n0.268189 0.906301 0.075846 O\n0.025753 0.615614 0.812765 O\n0.224071 0.448605 0.585703 O\n0.538198 0.303104 0.100197 O\n0.076067 0.271793 0.904434 O\n0.307986 0.101741 0.533343 O\n0.101114 0.536040 0.307378 O\n",
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"elements": [
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"density_atomic": 0.08244795342402686,
"volume": 485.1545531310091,
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"formula_full": "Li6 Nb1 V3 P6 O24",
"formula_reduced": "Li6NbV3(PO4)6",
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"energy": -307.01416098000004,
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{
"id": "mp-1073916",
"created_at": "2022-09-04T14:42:55.098242Z",
"structure_string": "Mg12 Si10\n1.0\n4.509935 0.000000 0.000000\n-0.108074 6.799803 0.000000\n-0.605106 -0.055147 13.860376\nMg Si\n12 10\ndirect\n0.201713 0.306314 0.028082 Mg\n0.751529 0.323169 0.492431 Mg\n0.248295 0.517374 0.347942 Mg\n0.223050 0.181699 0.646336 Mg\n0.521334 0.813655 0.804003 Mg\n0.710978 0.524545 0.166187 Mg\n0.230338 0.016715 0.414188 Mg\n0.289540 0.627514 0.568543 Mg\n0.026883 0.055724 0.861860 Mg\n0.707728 0.029348 0.104147 Mg\n0.195963 0.768350 0.017706 Mg\n0.087000 0.504555 0.832796 Mg\n0.706621 0.961038 0.572770 Si\n0.759805 0.713915 0.448055 Si\n0.222715 0.831495 0.212604 Si\n0.669473 0.532546 0.964799 Si\n0.729042 0.446890 0.681009 Si\n0.736962 0.217061 0.300730 Si\n0.218914 0.201441 0.214086 Si\n0.985844 0.800409 0.703493 Si\n0.549164 0.271227 0.830271 Si\n0.727315 0.851323 0.291601 Si\n",
"nsites": 22,
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"elements": [
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"formula_full": "Mg12 Si10",
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{
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"created_at": "2022-09-04T14:42:55.100911Z",
"structure_string": "Nb2 Cr6 Cu4 S16\n1.0\n5.721920 0.000000 0.000000\n0.000000 7.081791 0.000000\n0.000000 0.000000 12.083229\nNb Cr Cu S\n2 6 4 16\ndirect\n0.772751 0.500000 0.755793 Nb\n0.227249 0.500000 0.255793 Nb\n0.254680 0.753498 0.000129 Cr\n0.745320 0.753498 0.500129 Cr\n0.745320 0.246502 0.500129 Cr\n0.254680 0.246502 0.000129 Cr\n0.732336 0.000000 0.243079 Cr\n0.267664 0.000000 0.743079 Cr\n0.853539 0.500000 0.100706 Cu\n0.662611 0.000000 0.910324 Cu\n0.337389 0.000000 0.410324 Cu\n0.146461 0.500000 0.600706 Cu\n0.012160 0.764289 0.168474 S\n0.482670 0.745992 0.831057 S\n0.517330 0.745992 0.331057 S\n0.987840 0.764289 0.668474 S\n0.987840 0.235711 0.668474 S\n0.517330 0.254008 0.331057 S\n0.482670 0.254008 0.831057 S\n0.012160 0.235711 0.168474 S\n0.491408 0.000000 0.079371 S\n0.013062 0.500000 0.918925 S\n0.986938 0.500000 0.418925 S\n0.508592 0.000000 0.579371 S\n0.466550 0.500000 0.081821 S\n0.050408 0.000000 0.910660 S\n0.949592 0.000000 0.410660 S\n0.533450 0.500000 0.581821 S\n",
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"formula_full": "Nb2 Cr6 Cu4 S16",
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{
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"structure_string": "Dy1 H3\n1.0\n1.918008 -3.322087 0.000000\n1.918008 3.322087 0.000000\n0.000000 0.000000 4.286129\nDy H\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.043890 H\n0.666667 0.333333 0.956110 H\n0.000000 0.000000 0.500000 H\n",
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{
"id": "mp-1360492",
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"structure_string": "Mg6 W12 O24\n1.0\n3.247333 5.438361 0.000000\n-3.247333 5.438361 0.000000\n0.000000 0.328554 15.517468\nMg W O\n6 12 24\ndirect\n0.337240 0.337240 0.047127 Mg\n0.662759 0.662759 0.331117 Mg\n0.828466 0.828466 0.163180 Mg\n0.333860 0.333860 0.663502 Mg\n0.499050 0.499050 0.498260 Mg\n0.176165 0.176165 0.835598 Mg\n0.823243 0.336156 0.168847 W\n0.037453 0.037453 0.364043 W\n0.002446 0.002446 0.008177 W\n0.336156 0.823243 0.168847 W\n0.502165 0.992402 0.495769 W\n0.676384 0.676384 0.745129 W\n0.992402 0.502165 0.495769 W\n0.175275 0.671531 0.834370 W\n0.289741 0.289741 0.298513 W\n0.671531 0.175275 0.834370 W\n0.993720 0.993720 0.592394 W\n0.667642 0.667642 0.936350 W\n0.683766 0.154998 0.087309 O\n0.988069 0.988069 0.240232 O\n0.154998 0.683766 0.087309 O\n0.159167 0.159167 0.090945 O\n0.349742 0.807377 0.420072 O\n0.507854 0.507854 0.251147 O\n0.661857 0.661857 0.568278 O\n0.521880 0.975872 0.244768 O\n0.807377 0.349742 0.420072 O\n0.664916 0.664916 0.089747 O\n0.812840 0.812840 0.414158 O\n0.975872 0.521880 0.244768 O\n0.036847 0.490167 0.751498 O\n0.179022 0.179022 0.582101 O\n0.179919 0.633544 0.579828 O\n0.490167 0.036847 0.751498 O\n0.334023 0.334023 0.910142 O\n0.340444 0.340444 0.423131 O\n0.490589 0.490589 0.748384 O\n0.633544 0.179919 0.579828 O\n0.851255 0.851255 0.919043 O\n0.850284 0.311957 0.921593 O\n0.014622 0.014622 0.771313 O\n0.311957 0.850284 0.921593 O\n",
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"formula_full": "Mg6 W12 O24",
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{
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{
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{
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{
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}