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{
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{
"id": "mp-773160",
"created_at": "2022-09-04T14:41:04.720776Z",
"structure_string": "Li2 Cr2 C2 S2 O14\n1.0\n9.267174 -0.000290 0.035414\n-0.000209 6.381948 0.000079\n0.253884 0.000056 5.224709\nLi Cr C S O\n2 2 2 2 14\ndirect\n0.135744 0.561495 0.247452 Li\n0.864286 0.061502 0.752549 Li\n0.345460 0.733612 0.779936 Cr\n0.654429 0.233464 0.220037 Cr\n0.087408 0.759059 0.727304 C\n0.912564 0.259012 0.272663 C\n0.428405 0.233330 0.727753 S\n0.571620 0.733331 0.272249 S\n0.041025 0.301380 0.302582 O\n0.147030 0.739816 0.951552 O\n0.186929 0.732662 0.536218 O\n0.335577 0.050064 0.789111 O\n0.337300 0.417816 0.799394 O\n0.437468 0.729439 0.129226 O\n0.469354 0.239253 0.447755 O\n0.530655 0.739216 0.552288 O\n0.562552 0.229445 0.870742 O\n0.662704 0.917853 0.200650 O\n0.664495 0.550111 0.210891 O\n0.813075 0.232650 0.463789 O\n0.852941 0.239779 0.048490 O\n0.958981 0.801408 0.697368 O\n",
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{
"id": "mp-756529",
"created_at": "2022-09-04T14:40:27.710241Z",
"structure_string": "Li2 Mn2 P2 C2 O14\n1.0\n5.185178 0.000000 0.000000\n-0.100726 6.228844 0.000000\n-0.558575 -0.140895 8.586495\nLi Mn P C O\n2 2 2 2 14\ndirect\n0.772612 0.958024 0.211331 Li\n0.227388 0.041976 0.788669 Li\n0.209032 0.744648 0.337752 Mn\n0.790968 0.255352 0.662248 Mn\n0.277193 0.244669 0.431218 P\n0.722807 0.755331 0.568782 P\n0.264161 0.771263 0.062274 C\n0.735839 0.228737 0.937726 C\n0.705964 0.196057 0.074602 O\n0.038861 0.747878 0.124651 O\n0.455465 0.756433 0.172265 O\n0.193316 0.054533 0.319261 O\n0.202743 0.441321 0.334293 O\n0.572786 0.235061 0.472259 O\n0.861347 0.765862 0.413518 O\n0.138653 0.234138 0.586482 O\n0.427214 0.764939 0.527741 O\n0.797257 0.558679 0.665707 O\n0.806684 0.945467 0.680739 O\n0.544535 0.243567 0.827735 O\n0.961139 0.252122 0.875349 O\n0.294036 0.803943 0.925398 O\n",
"nsites": 22,
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],
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"formula_full": "Li2 Mn2 P2 C2 O14",
"formula_reduced": "LiMnPCO7",
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"energy": -168.88683416,
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"updated_at": "2021-11-28T01:34:58.139000Z",
"spacegroup": 2
},
{
"id": "mp-769484",
"created_at": "2022-09-04T14:46:22.850638Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.133855 0.000000 0.000000\n-1.473953 8.024055 0.000000\n-0.403488 -0.116794 9.104706\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.396200 0.850116 0.755234 Na\n0.102472 0.143306 0.754593 Na\n0.894974 0.866178 0.238916 Na\n0.394350 0.365353 0.237765 Na\n0.522890 0.272513 0.660009 Mn\n0.011057 0.760945 0.656032 Mn\n0.476698 0.738095 0.342886 Mn\n0.975322 0.240190 0.342158 Mn\n0.732864 0.985880 0.566102 P\n0.234905 0.483654 0.566461 P\n0.760680 0.516240 0.433398 P\n0.264852 0.020886 0.434440 P\n0.993784 0.736110 0.920587 C\n0.492028 0.234557 0.922203 C\n0.512328 0.759106 0.080522 C\n0.007530 0.263442 0.079092 C\n0.534445 0.768429 0.948177 O\n0.026338 0.275119 0.946539 O\n0.605012 0.345393 0.861384 O\n0.106453 0.847055 0.853676 O\n0.898319 0.640343 0.821497 O\n0.397653 0.139928 0.817357 O\n0.867823 0.924601 0.668375 O\n0.358621 0.415482 0.674512 O\n0.667749 0.109860 0.667510 O\n0.177130 0.619551 0.661218 O\n0.586788 0.838936 0.524850 O\n0.688285 0.439328 0.574215 O\n0.191531 0.944481 0.578080 O\n0.086845 0.338931 0.524682 O\n0.902718 0.667881 0.473437 O\n0.809415 0.061247 0.424866 O\n0.315368 0.555141 0.425502 O\n0.406452 0.171467 0.474975 O\n0.824413 0.391601 0.331251 O\n0.627811 0.578949 0.329820 O\n0.325092 0.891165 0.335497 O\n0.128682 0.080560 0.332609 O\n0.604509 0.855992 0.182965 O\n0.100931 0.359631 0.181460 O\n0.893360 0.153631 0.142761 O\n0.394786 0.652375 0.143223 O\n0.981166 0.726565 0.054460 O\n0.471473 0.217691 0.054708 O\n",
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"density": 2.603378941850018,
"density_atomic": 0.0740451175622259,
"volume": 594.2322930748724,
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"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
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"spacegroup": 1
},
{
"id": "mp-754930",
"created_at": "2022-09-04T14:41:55.903868Z",
"structure_string": "Li2 V2 C2 S2 O14\n1.0\n9.620875 0.000199 0.012546\n0.000139 6.422950 -0.000112\n0.248970 -0.000087 5.277736\nLi V C S O\n2 2 2 2 14\ndirect\n0.111028 0.584015 0.258372 Li\n0.889037 0.084069 0.741615 Li\n0.345686 0.726627 0.780664 V\n0.654126 0.226573 0.219310 V\n0.094624 0.763091 0.733649 C\n0.905377 0.263081 0.266378 C\n0.428398 0.227473 0.727719 S\n0.571603 0.727357 0.272260 S\n0.027194 0.317251 0.298648 O\n0.151353 0.740495 0.955453 O\n0.188539 0.726235 0.543486 O\n0.338895 0.043452 0.780787 O\n0.338676 0.411349 0.787474 O\n0.448077 0.726102 0.114680 O\n0.474497 0.232062 0.455685 O\n0.525530 0.732071 0.544296 O\n0.551923 0.226081 0.885260 O\n0.661404 0.911171 0.212578 O\n0.661081 0.543208 0.219268 O\n0.811472 0.226228 0.456515 O\n0.848661 0.240459 0.044569 O\n0.972818 0.817255 0.701333 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.06746097636544912,
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"formula_full": "Li2 V2 C2 S2 O14",
"formula_reduced": "LiVCSO7",
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{
"id": "mp-769599",
"created_at": "2022-09-04T14:42:10.658504Z",
"structure_string": "Na2 Cr2 P2 C2 O14\n1.0\n6.298476 0.000000 0.000000\n0.000000 5.282538 0.000000\n0.000000 0.342902 9.060022\nNa Cr P C O\n2 2 2 2 14\ndirect\n0.522719 0.762445 0.767876 Na\n0.022719 0.237555 0.232124 Na\n0.235772 0.213733 0.659880 Cr\n0.735772 0.786267 0.340120 Cr\n0.742965 0.279838 0.566384 P\n0.242965 0.720162 0.433616 P\n0.256102 0.271586 0.920826 C\n0.756102 0.728414 0.079174 C\n0.757055 0.688195 0.946811 O\n0.250219 0.049204 0.859322 O\n0.258802 0.455824 0.812334 O\n0.938862 0.219042 0.667008 O\n0.550143 0.204537 0.663675 O\n0.254396 0.879929 0.572589 O\n0.735114 0.565211 0.524518 O\n0.235114 0.434789 0.475482 O\n0.754396 0.120071 0.427411 O\n0.050143 0.795463 0.336325 O\n0.438862 0.780958 0.332992 O\n0.758802 0.544176 0.187666 O\n0.750219 0.950796 0.140678 O\n0.257055 0.311805 0.053189 O\n",
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"elements": [
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"formula_full": "Na2 Cr2 P2 C2 O14",
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{
"id": "mp-768122",
"created_at": "2022-09-04T14:46:11.162273Z",
"structure_string": "Na2 Bi2 P2 C2 O14\n1.0\n6.975319 0.000000 0.000000\n0.000000 5.452062 0.000000\n0.000000 0.164855 9.492804\nNa Bi P C O\n2 2 2 2 14\ndirect\n0.482691 0.230899 0.781881 Na\n0.982691 0.769101 0.218119 Na\n0.767602 0.783779 0.634347 Bi\n0.267602 0.216221 0.365653 Bi\n0.261970 0.722939 0.582616 P\n0.761970 0.277061 0.417384 P\n0.732837 0.726278 0.926095 C\n0.232837 0.273722 0.073905 C\n0.249996 0.310717 0.943387 O\n0.733641 0.942176 0.866041 O\n0.717344 0.535820 0.843646 O\n0.086816 0.806651 0.670697 O\n0.435930 0.851375 0.651634 O\n0.740760 0.189626 0.575862 O\n0.288263 0.441472 0.582077 O\n0.788263 0.558528 0.417923 O\n0.240760 0.810374 0.424138 O\n0.935930 0.148625 0.348366 O\n0.586816 0.193349 0.329303 O\n0.217344 0.464180 0.156354 O\n0.233641 0.057824 0.133959 O\n0.749996 0.689283 0.056613 O\n",
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{
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"structure_string": "Fe1 Bi1 P1 Pb1 O7\n1.0\n2.055966 5.913827 0.000000\n-2.055966 5.913827 0.000000\n0.000000 2.747305 7.265559\nFe Bi P Pb O\n1 1 1 1 7\ndirect\n0.001155 0.001155 0.985884 Fe\n0.261928 0.261928 0.189891 Bi\n0.528176 0.528176 0.589407 P\n0.753738 0.753738 0.792796 Pb\n0.164845 0.164845 0.987074 O\n0.824088 0.824088 0.048844 O\n0.394544 0.394544 0.617064 O\n0.615140 0.615140 0.392576 O\n0.461425 0.461425 0.074284 O\n0.302070 0.823491 0.714190 O\n0.823491 0.302070 0.714190 O\n",
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{
"id": "mp-768143",
"created_at": "2022-09-04T14:42:09.455748Z",
"structure_string": "Na2 Ge2 P2 C2 O14\n1.0\n6.320792 0.000000 0.000000\n0.000000 5.130517 0.000000\n0.000000 0.419691 8.974418\nNa Ge P C O\n2 2 2 2 14\ndirect\n0.522540 0.762392 0.775026 Na\n0.022540 0.237608 0.224974 Na\n0.235334 0.216585 0.660956 Ge\n0.735334 0.783415 0.339044 Ge\n0.744816 0.272943 0.564754 P\n0.244816 0.727057 0.435246 P\n0.256261 0.275690 0.920063 C\n0.756261 0.724310 0.079937 C\n0.759419 0.690016 0.945636 O\n0.251089 0.045054 0.855748 O\n0.255399 0.468178 0.811284 O\n0.937090 0.212857 0.665613 O\n0.550229 0.202436 0.661197 O\n0.253135 0.881752 0.579316 O\n0.736840 0.572171 0.518496 O\n0.236840 0.427829 0.481504 O\n0.753135 0.118248 0.420684 O\n0.050229 0.797564 0.338803 O\n0.437090 0.787143 0.334387 O\n0.755399 0.531822 0.188716 O\n0.751089 0.954946 0.144252 O\n0.259419 0.309984 0.054364 O\n",
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{
"id": "mp-768996",
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"structure_string": "Na2 Bi2 As2 C2 O14\n1.0\n7.212784 0.000000 0.000000\n0.000000 5.630775 0.000000\n0.000000 0.105111 9.724173\nNa Bi As C O\n2 2 2 2 14\ndirect\n0.509376 0.767899 0.789175 Na\n0.009376 0.232101 0.210825 Na\n0.235040 0.210861 0.644506 Bi\n0.735040 0.789139 0.355494 Bi\n0.741983 0.280675 0.579878 As\n0.241983 0.719325 0.420122 As\n0.264729 0.277615 0.928328 C\n0.764729 0.722385 0.071672 C\n0.740813 0.693977 0.944329 O\n0.264666 0.065435 0.873595 O\n0.286767 0.459988 0.845007 O\n0.926384 0.194577 0.680690 O\n0.554635 0.156130 0.662794 O\n0.262989 0.821158 0.588078 O\n0.714768 0.584343 0.567474 O\n0.214768 0.415657 0.432526 O\n0.762989 0.178842 0.411922 O\n0.054635 0.843870 0.337206 O\n0.426384 0.805423 0.319310 O\n0.786767 0.540012 0.154993 O\n0.764666 0.934565 0.126405 O\n0.240813 0.306023 0.055671 O\n",
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{
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"structure_string": "Li2 Ti2 P2 C2 O14\n1.0\n6.447695 0.000000 0.000000\n0.000000 5.243688 0.000000\n0.000000 1.129391 8.165135\nLi Ti P C O\n2 2 2 2 14\ndirect\n0.250000 0.754670 0.099213 Li\n0.750000 0.245330 0.900787 Li\n0.750000 0.795985 0.315701 Ti\n0.250000 0.204015 0.684299 Ti\n0.250000 0.750644 0.424019 P\n0.750000 0.249356 0.575981 P\n0.750000 0.686305 0.034654 C\n0.250000 0.313695 0.965346 C\n0.750000 0.929838 0.070720 O\n0.250000 0.375428 0.104957 O\n0.750000 0.520129 0.170191 O\n0.060976 0.800843 0.308431 O\n0.439024 0.800843 0.308431 O\n0.750000 0.080761 0.437765 O\n0.250000 0.464991 0.503648 O\n0.750000 0.535009 0.496352 O\n0.250000 0.919239 0.562235 O\n0.939024 0.199157 0.691569 O\n0.560976 0.199157 0.691569 O\n0.250000 0.479871 0.829809 O\n0.750000 0.624572 0.895043 O\n0.250000 0.070162 0.929280 O\n",
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"elements": [
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],
"chemical_system": "C-Li-O-P-Ti",
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"density_atomic": 0.07969259749786355,
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"formula_full": "Li2 Ti2 P2 C2 O14",
"formula_reduced": "LiTiPCO7",
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"updated_at": "2021-11-28T01:37:36.510000Z",
"spacegroup": 11
},
{
"id": "mp-1205217",
"created_at": "2022-09-04T14:46:53.765834Z",
"structure_string": "In4 Mo4 H4 Se4 O28\n1.0\n2.855676 10.408794 0.000000\n-2.855676 10.408794 0.000000\n0.000000 9.498936 10.454176\nIn Mo H Se O\n4 4 4 4 28\ndirect\n0.882761 0.579945 0.405718 In\n0.420055 0.117239 0.094282 In\n0.117239 0.420055 0.594282 In\n0.579945 0.882761 0.905718 In\n0.462863 0.745078 0.700887 Mo\n0.254922 0.537137 0.799113 Mo\n0.537138 0.254922 0.299113 Mo\n0.745078 0.462863 0.200887 Mo\n0.749589 0.202300 0.823969 H\n0.797700 0.250411 0.676031 H\n0.250411 0.797700 0.176031 H\n0.202300 0.749589 0.323969 H\n0.271727 0.969345 0.430328 Se\n0.030655 0.728273 0.069672 Se\n0.728273 0.030655 0.569672 Se\n0.969345 0.271727 0.930328 Se\n0.502922 0.771166 0.502817 O\n0.228834 0.497078 0.997183 O\n0.497078 0.228834 0.497183 O\n0.771166 0.502922 0.002817 O\n0.788150 0.585845 0.598999 O\n0.414155 0.211850 0.901001 O\n0.211850 0.414155 0.401001 O\n0.585845 0.788150 0.098999 O\n0.017447 0.229047 0.491792 O\n0.770953 0.982553 0.008208 O\n0.982553 0.770953 0.508208 O\n0.229047 0.017447 0.991792 O\n0.219773 0.780227 0.750000 O\n0.780227 0.219773 0.250000 O\n0.671547 0.328453 0.750000 O\n0.328453 0.671547 0.250000 O\n0.501443 0.634666 0.848620 O\n0.365334 0.498557 0.651380 O\n0.498557 0.365334 0.151380 O\n0.634666 0.501443 0.348620 O\n0.387149 0.058292 0.281059 O\n0.941708 0.612851 0.218941 O\n0.612851 0.941708 0.718941 O\n0.058292 0.387149 0.781059 O\n0.267757 0.062873 0.661262 O\n0.937127 0.732243 0.838738 O\n0.732243 0.937127 0.338738 O\n0.062873 0.267757 0.161262 O\n",
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"elements": [
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"O"
],
"chemical_system": "H-In-Mo-O-Se",
"density": 4.304126384599154,
"density_atomic": 0.07079841391335806,
"volume": 621.4828492322791,
"volume_molar": 8.506039086369643,
"formula_full": "In4 Mo4 H4 Se4 O28",
"formula_reduced": "InMoHSeO7",
"formula_anonymous": "ABCDE7",
"energy": -294.2254505,
"energy_per_atom": -6.686942056818182,
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"energy_uncorrected": -262.1814505,
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"updated_at": "2021-11-28T01:37:46.788000Z",
"spacegroup": 15
},
{
"id": "mp-773432",
"created_at": "2022-09-04T14:45:42.433668Z",
"structure_string": "K2 Mn2 P2 C2 O14\n1.0\n6.211377 0.000000 0.000000\n0.000000 5.403057 0.000000\n0.000000 0.225941 10.006577\nK Mn P C O\n2 2 2 2 14\ndirect\n0.592241 0.755100 0.765017 K\n0.092241 0.244900 0.234983 K\n0.228837 0.226460 0.645824 Mn\n0.728837 0.773540 0.354176 Mn\n0.733635 0.274499 0.557339 P\n0.233635 0.725501 0.442661 P\n0.253973 0.280508 0.887582 C\n0.753973 0.719492 0.112418 C\n0.779886 0.687857 0.991389 O\n0.243651 0.064545 0.829659 O\n0.237210 0.462445 0.797025 O\n0.923319 0.220505 0.655599 O\n0.539339 0.224318 0.652860 O\n0.237564 0.892834 0.563841 O\n0.732497 0.552057 0.513619 O\n0.232497 0.447943 0.486381 O\n0.737564 0.107166 0.436159 O\n0.039339 0.775682 0.347140 O\n0.423319 0.779495 0.344401 O\n0.737210 0.537555 0.202975 O\n0.743651 0.935455 0.170341 O\n0.279886 0.312143 0.008611 O\n",
"nsites": 22,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-K-Mn-O-P",
"density": 2.4626031126558803,
"density_atomic": 0.06551031692479897,
"volume": 335.8249667034031,
"volume_molar": 9.192660091864576,
"formula_full": "K2 Mn2 P2 C2 O14",
"formula_reduced": "KMnPCO7",
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"updated_at": "2021-11-28T01:37:17.273000Z",
"spacegroup": 4
}
]
}