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{
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{
"id": "mp-850397",
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"structure_string": "Li8 Cr4 Fe10 O24\n1.0\n9.079702 0.000000 0.000000\n0.000000 5.124171 0.000000\n0.000000 1.879736 9.668258\nLi Cr Fe O\n8 4 10 24\ndirect\n0.912613 0.005422 0.742926 Li\n0.921038 0.491296 0.257723 Li\n0.583136 0.760024 0.505259 Li\n0.583687 0.503141 0.258919 Li\n0.412613 0.994578 0.257074 Li\n0.421038 0.508704 0.742277 Li\n0.083136 0.239976 0.494741 Li\n0.083687 0.496859 0.741081 Li\n0.748410 0.247717 0.503770 Cr\n0.747290 0.749343 0.998159 Cr\n0.247290 0.250657 0.001841 Cr\n0.248410 0.752283 0.496230 Cr\n0.922015 0.248125 0.004928 Fe\n0.924420 0.749364 0.495317 Fe\n0.748701 0.994585 0.257256 Fe\n0.579961 0.240548 0.997586 Fe\n0.739624 0.511921 0.741416 Fe\n0.424420 0.250636 0.504683 Fe\n0.422015 0.751875 0.995072 Fe\n0.248701 0.005415 0.742744 Fe\n0.239624 0.488079 0.258584 Fe\n0.079961 0.759452 0.002414 Fe\n0.896755 0.115819 0.382164 O\n0.896314 0.879965 0.118248 O\n0.766511 0.868379 0.618184 O\n0.761899 0.134744 0.884707 O\n0.900476 0.386721 0.623593 O\n0.904024 0.619726 0.882077 O\n0.592219 0.131356 0.379976 O\n0.759505 0.627899 0.377357 O\n0.590254 0.858887 0.123174 O\n0.757472 0.369383 0.122063 O\n0.590329 0.624544 0.879322 O\n0.590596 0.387730 0.616805 O\n0.396755 0.884181 0.617836 O\n0.396314 0.120035 0.881752 O\n0.266511 0.131621 0.381816 O\n0.400476 0.613279 0.376407 O\n0.261899 0.865256 0.115293 O\n0.404024 0.380274 0.117923 O\n0.259505 0.372101 0.622643 O\n0.090254 0.141113 0.876826 O\n0.092219 0.868644 0.620024 O\n0.257472 0.630617 0.877937 O\n0.090596 0.612270 0.383195 O\n0.090329 0.375456 0.120678 O\n",
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"elements": [
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"Fe",
"O"
],
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"formula_full": "Li8 Cr4 Fe10 O24",
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},
{
"id": "mp-556884",
"created_at": "2022-09-04T14:43:24.557613Z",
"structure_string": "Ca12 Si24 N24 O24\n1.0\n13.772312 0.000000 0.000000\n0.000000 7.385489 0.000000\n0.000000 2.179756 10.348385\nCa Si N O\n12 24 24 24\ndirect\n0.869964 0.745224 0.642724 Ca\n0.369964 0.254776 0.357276 Ca\n0.936481 0.918127 0.948363 Ca\n0.424852 0.411670 0.701527 Ca\n0.878686 0.411557 0.951039 Ca\n0.436481 0.081873 0.051637 Ca\n0.867071 0.080904 0.304617 Ca\n0.924852 0.588330 0.298473 Ca\n0.933057 0.256728 0.615410 Ca\n0.378686 0.588443 0.048961 Ca\n0.433057 0.743272 0.384590 Ca\n0.367071 0.919096 0.695383 Ca\n0.097047 0.623519 0.080119 Si\n0.100040 0.618101 0.583026 Si\n0.706094 0.048450 0.560553 Si\n0.594898 0.710901 0.699480 Si\n0.597699 0.047684 0.307962 Si\n0.204032 0.620203 0.329690 Si\n0.710694 0.046566 0.055586 Si\n0.704032 0.379797 0.670310 Si\n0.103937 0.287544 0.803065 Si\n0.592872 0.047365 0.808265 Si\n0.704579 0.712518 0.944383 Si\n0.097699 0.952316 0.692038 Si\n0.206094 0.951550 0.439447 Si\n0.204579 0.287482 0.055617 Si\n0.603937 0.712456 0.196935 Si\n0.092872 0.952635 0.191735 Si\n0.208054 0.621980 0.833412 Si\n0.204571 0.288593 0.548051 Si\n0.597047 0.376481 0.919881 Si\n0.094898 0.289099 0.300520 Si\n0.600040 0.381899 0.416974 Si\n0.704571 0.711407 0.451949 Si\n0.708054 0.378020 0.166588 Si\n0.210694 0.953434 0.944414 Si\n0.676736 0.145596 0.690170 N\n0.692732 0.807948 0.083139 N\n0.682365 0.139775 0.189943 N\n0.126641 0.521027 0.744890 N\n0.626641 0.478973 0.255110 N\n0.182365 0.860225 0.810057 N\n0.122012 0.860889 0.057400 N\n0.683452 0.477548 0.507634 N\n0.616617 0.807447 0.337501 N\n0.622012 0.139111 0.942600 N\n0.176736 0.854404 0.309830 N\n0.192732 0.192052 0.916861 N\n0.187010 0.192218 0.409860 N\n0.687010 0.807782 0.590140 N\n0.183452 0.522452 0.492366 N\n0.684686 0.474897 0.003316 N\n0.116617 0.192553 0.662499 N\n0.611091 0.808215 0.836085 N\n0.184686 0.525103 0.996684 N\n0.115213 0.526060 0.243848 N\n0.626548 0.146264 0.437409 N\n0.126548 0.853736 0.562591 N\n0.111091 0.191785 0.163915 N\n0.615213 0.473940 0.756152 N\n0.487930 0.426619 0.450203 O\n0.483362 0.080542 0.270082 O\n0.988118 0.265418 0.368296 O\n0.492871 0.756782 0.147892 O\n0.812316 0.736847 0.878801 O\n0.488118 0.734582 0.631704 O\n0.484425 0.397769 0.958220 O\n0.479857 0.102109 0.774247 O\n0.992871 0.243218 0.852108 O\n0.322212 0.896071 0.981950 O\n0.984425 0.602231 0.041780 O\n0.822212 0.103929 0.018050 O\n0.987930 0.573381 0.549797 O\n0.822417 0.397525 0.198255 O\n0.312316 0.263153 0.121199 O\n0.983362 0.919458 0.729918 O\n0.814867 0.758691 0.401525 O\n0.814506 0.424582 0.710645 O\n0.314867 0.241309 0.598475 O\n0.322417 0.602475 0.801745 O\n0.979857 0.897891 0.225753 O\n0.314506 0.575418 0.289355 O\n0.321587 0.921261 0.473779 O\n0.821587 0.078739 0.526221 O\n",
"nsites": 84,
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"elements": [
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"Si",
"N",
"O"
],
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"density": 2.958167848344397,
"density_atomic": 0.0798032539518116,
"volume": 1052.588658235948,
"volume_molar": 7.546234597948111,
"formula_full": "Ca12 Si24 N24 O24",
"formula_reduced": "CaSi2(NO)2",
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"energy": -674.8727488999999,
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"updated_at": "2021-11-28T01:36:15.248000Z",
"spacegroup": 4
},
{
"id": "mp-1249484",
"created_at": "2022-09-04T14:43:24.714532Z",
"structure_string": "K2 Mg6 Al2 Si6 O20 F4\n1.0\n14.146969 -1.407588 -0.608625\n2.853451 5.016419 -0.608625\n0.376691 0.662229 7.161643\nK Mg Al Si O F\n2 6 2 6 20 4\ndirect\n0.003837 0.479801 0.059419 K\n0.503837 0.512526 0.940581 K\n0.979681 0.174456 0.632620 Mg\n0.097349 0.599838 0.596855 Mg\n0.336874 0.445464 0.600565 Mg\n0.479681 0.866181 0.367380 Mg\n0.597349 0.205464 0.403145 Mg\n0.836874 0.880788 0.399435 Mg\n0.269145 0.428558 0.218581 Al\n0.769145 0.033151 0.781419 Al\n0.267903 0.922763 0.246287 Si\n0.170597 0.804261 0.928574 Si\n0.304651 0.946164 0.643228 Si\n0.670597 0.854547 0.071426 Si\n0.804651 0.444534 0.356772 Si\n0.767903 0.541432 0.753713 Si\n0.913608 0.445503 0.430762 O\n0.339454 0.086334 0.214660 O\n0.170011 0.009643 0.094192 O\n0.340130 0.624554 0.204031 O\n0.308475 0.188718 0.736982 O\n0.214676 0.510851 0.436528 O\n0.182775 0.545327 0.032533 O\n0.272367 0.758331 0.790516 O\n0.223119 0.994475 0.460623 O\n0.572894 0.973225 0.209487 O\n0.413608 0.727282 0.569238 O\n0.808475 0.194332 0.263018 O\n0.682775 0.089122 0.967467 O\n0.772367 0.696935 0.209484 O\n0.839454 0.234757 0.785340 O\n0.723119 0.559286 0.539377 O\n0.670011 0.650336 0.905808 O\n0.840130 0.695188 0.795969 O\n0.714676 0.059798 0.563472 O\n0.072894 0.880988 0.790513 O\n0.059015 0.359657 0.714899 F\n0.973440 0.869841 0.485359 F\n0.473440 0.183279 0.514641 F\n0.559015 0.522312 0.285101 F\n",
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"elements": [
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],
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"formula_full": "K2 Mg6 Al2 Si6 O20 F4",
"formula_reduced": "KMg3AlSi3(O5F)2",
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{
"id": "mp-781078",
"created_at": "2022-09-04T14:43:24.792187Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n8.081388 0.000000 0.000000\n0.000000 7.554838 0.000000\n0.000000 2.477566 9.429205\nLi V P H O\n6 4 8 4 32\ndirect\n0.370517 0.903742 0.822467 Li\n0.136438 0.402539 0.574959 Li\n0.636438 0.597461 0.425041 Li\n0.870517 0.096258 0.177533 Li\n0.131378 0.402507 0.074934 Li\n0.631378 0.597493 0.925066 Li\n0.504628 0.251001 0.625654 V\n0.004628 0.748999 0.374346 V\n0.496969 0.241957 0.127348 V\n0.996969 0.758043 0.872652 V\n0.346903 0.516983 0.811990 P\n0.850363 0.484355 0.692591 P\n0.151941 0.009980 0.562564 P\n0.651941 0.990020 0.437436 P\n0.350363 0.515645 0.307409 P\n0.846903 0.483017 0.188010 P\n0.155773 0.017951 0.058123 P\n0.655773 0.982049 0.941877 P\n0.509708 0.768363 0.602953 H\n0.009708 0.231637 0.397047 H\n0.494119 0.741212 0.133222 H\n0.994119 0.258788 0.866778 H\n0.552310 0.089504 0.814827 O\n0.177587 0.562358 0.869491 O\n0.827238 0.606944 0.798917 O\n0.445261 0.693340 0.751686 O\n0.049018 0.896509 0.692648 O\n0.315710 0.059966 0.621191 O\n0.946608 0.306320 0.759695 O\n0.326582 0.398492 0.704588 O\n0.667986 0.103787 0.544978 O\n0.058507 0.195485 0.499247 O\n0.682084 0.442874 0.635527 O\n0.959032 0.586993 0.566660 O\n0.558507 0.804515 0.500753 O\n0.167986 0.896213 0.455022 O\n0.815710 0.940034 0.378809 O\n0.549018 0.103491 0.307352 O\n0.459032 0.413007 0.433340 O\n0.182084 0.557126 0.364473 O\n0.826582 0.601508 0.295412 O\n0.446608 0.693680 0.240305 O\n0.052310 0.910496 0.185173 O\n0.330675 0.067102 0.101302 O\n0.945261 0.306660 0.248314 O\n0.327238 0.393056 0.201083 O\n0.674094 0.102635 0.049988 O\n0.059654 0.196789 0.998251 O\n0.677587 0.437642 0.130509 O\n0.951883 0.597934 0.058613 O\n0.559654 0.803211 0.001749 O\n0.174094 0.897365 0.950012 O\n0.830675 0.932898 0.898698 O\n0.451883 0.402066 0.941387 O\n",
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"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
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"spacegroup": 4
},
{
"id": "mp-705932",
"created_at": "2022-09-04T14:43:24.878666Z",
"structure_string": "Sr20 P12 Cl2 O48 F2\n1.0\n7.302678 0.000000 0.000000\n0.000000 9.939063 0.000000\n0.000000 0.000125 17.213849\nSr P Cl O F\n20 12 2 48 2\ndirect\n0.246004 0.747732 0.996452 Sr\n0.250866 0.615940 0.624501 Sr\n0.999160 0.498921 0.833119 Sr\n0.499092 0.499241 0.832809 Sr\n0.750892 0.370379 0.620062 Sr\n0.251213 0.252598 0.495894 Sr\n0.246606 0.131779 0.873702 Sr\n0.246666 0.122776 0.129416 Sr\n0.499818 0.998880 0.666384 Sr\n0.999574 0.999236 0.666092 Sr\n0.999818 0.001120 0.333616 Sr\n0.499574 0.000764 0.333908 Sr\n0.746666 0.877224 0.870584 Sr\n0.746606 0.868221 0.126298 Sr\n0.751213 0.747402 0.504106 Sr\n0.250892 0.629621 0.379938 Sr\n0.499160 0.501079 0.166881 Sr\n0.999092 0.500759 0.167191 Sr\n0.750866 0.384060 0.375499 Sr\n0.746004 0.252268 0.003548 Sr\n0.750936 0.668560 0.698678 P\n0.749784 0.611766 0.983489 P\n0.250895 0.285820 0.683611 P\n0.749985 0.219022 0.813137 P\n0.749957 0.170501 0.203179 P\n0.751045 0.116079 0.485116 P\n0.251045 0.883921 0.514884 P\n0.249957 0.829499 0.796821 P\n0.249985 0.780978 0.186863 P\n0.750895 0.714180 0.316389 P\n0.249784 0.388234 0.016511 P\n0.250936 0.331440 0.301322 P\n0.475588 0.000438 0.000028 Cl\n0.975588 0.999562 0.999972 Cl\n0.923663 0.686999 0.954987 O\n0.578641 0.692926 0.957350 O\n0.251355 0.685776 0.833103 O\n0.748472 0.670431 0.789651 O\n0.579520 0.590443 0.669905 O\n0.923767 0.590161 0.672054 O\n0.745581 0.473164 0.940509 O\n0.250989 0.408031 0.740488 O\n0.251388 0.407248 0.926575 O\n0.745979 0.352330 0.765100 O\n0.079791 0.289589 0.629963 O\n0.423603 0.286473 0.631006 O\n0.924076 0.223827 0.865116 O\n0.578658 0.217492 0.866859 O\n0.923914 0.195594 0.459162 O\n0.579836 0.198720 0.460230 O\n0.251302 0.184942 0.333947 O\n0.746036 0.175884 0.293821 O\n0.248538 0.150285 0.729954 O\n0.578944 0.090173 0.175620 O\n0.923842 0.089865 0.179577 O\n0.751233 0.093316 0.574778 O\n0.751621 0.092777 0.759329 O\n0.248825 0.021346 0.559096 O\n0.748825 0.978654 0.440904 O\n0.251621 0.907223 0.240671 O\n0.251233 0.906684 0.425222 O\n0.078944 0.909827 0.824380 O\n0.423842 0.910135 0.820423 O\n0.748538 0.849715 0.270046 O\n0.246036 0.824116 0.706179 O\n0.751302 0.815058 0.666053 O\n0.423914 0.804406 0.540838 O\n0.079836 0.801280 0.539770 O\n0.424076 0.776173 0.134884 O\n0.078658 0.782508 0.133141 O\n0.579791 0.710411 0.370037 O\n0.923603 0.713527 0.368994 O\n0.245979 0.647670 0.234900 O\n0.751388 0.592752 0.073425 O\n0.750989 0.591969 0.259512 O\n0.245581 0.526836 0.059491 O\n0.079520 0.409557 0.330095 O\n0.423767 0.409839 0.327946 O\n0.248472 0.329569 0.210349 O\n0.751355 0.314224 0.166897 O\n0.423663 0.313001 0.045013 O\n0.078641 0.307074 0.042650 O\n0.275347 0.498769 0.499938 F\n0.775347 0.501231 0.500062 F\n",
"nsites": 84,
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"elements": [
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],
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"formula_full": "Sr20 P12 Cl2 O48 F2",
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"energy": -627.69863081,
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},
{
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