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{
"id": "mp-1178117",
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"formula_full": "Li12 Fe3 Co1 P4 C4 O28",
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{
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"structure_string": "Ca4 Mn2 Fe2 Si8 H10 O30\n1.0\n9.267055 -0.288962 3.278185\n0.326519 8.556622 5.111388\n0.473272 1.251206 9.570089\nCa Mn Fe Si H O\n4 2 2 8 10 30\ndirect\n0.405224 0.167203 0.351995 Ca\n0.487797 0.705965 0.162477 Ca\n0.512203 0.294035 0.837523 Ca\n0.594776 0.832797 0.648005 Ca\n0.208011 0.999182 0.274978 Mn\n0.791989 0.000818 0.725022 Mn\n0.105007 0.788719 0.163783 Fe\n0.894993 0.211281 0.836217 Fe\n0.978833 0.205164 0.390322 Si\n0.203458 0.200250 0.872084 Si\n0.181278 0.557951 0.507973 Si\n0.229230 0.760833 0.805076 Si\n0.770770 0.239167 0.194924 Si\n0.818722 0.442049 0.492027 Si\n0.796542 0.799750 0.127916 Si\n0.021167 0.794836 0.609678 Si\n0.093610 0.444926 0.386965 H\n0.502061 0.987415 0.199645 H\n0.375252 0.396349 0.586872 H\n0.259588 0.579010 0.897943 H\n0.854554 0.657051 0.995049 H\n0.145446 0.342949 0.004951 H\n0.740412 0.420990 0.102057 H\n0.624749 0.603651 0.413128 H\n0.497939 0.012585 0.800355 H\n0.906390 0.555074 0.613035 H\n0.804495 0.199893 0.044903 O\n0.954447 0.389690 0.365850 O\n0.151034 0.162434 0.350906 O\n0.927172 0.227179 0.234213 O\n0.854448 0.463260 0.636036 O\n0.372101 0.190633 0.767156 O\n0.109268 0.315232 0.721741 O\n0.105644 0.026400 0.066121 O\n0.351384 0.520648 0.510150 O\n0.361307 0.890927 0.615879 O\n0.230052 0.307580 0.944011 O\n0.417562 0.489027 0.097988 O\n0.233762 0.773367 0.303517 O\n0.461050 0.439388 0.242460 O\n0.433823 0.080346 0.162777 O\n0.566177 0.919654 0.837223 O\n0.538950 0.560612 0.757540 O\n0.766238 0.226633 0.696483 O\n0.582438 0.510973 0.902012 O\n0.769948 0.692420 0.055989 O\n0.638693 0.109073 0.384121 O\n0.648616 0.479352 0.489850 O\n0.894356 0.973600 0.933879 O\n0.890732 0.684768 0.278259 O\n0.627899 0.809367 0.232844 O\n0.145552 0.536740 0.363964 O\n0.072828 0.772821 0.765787 O\n0.848966 0.837566 0.649094 O\n0.045553 0.610310 0.634150 O\n0.195505 0.800107 0.955097 O\n",
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"formula_full": "Ca4 Mn2 Fe2 Si8 H10 O30",
"formula_reduced": "Ca2MnFeSi4(HO3)5",
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"updated_at": "2021-11-28T01:37:43.397000Z",
"spacegroup": 2
},
{
"id": "mp-1199273",
"created_at": "2022-09-04T14:46:36.987092Z",
"structure_string": "Cs6 B6 H6 C18 O6 F54\n1.0\n5.772841 -9.998855 0.000000\n5.772841 9.998855 0.000000\n0.000000 0.000000 12.514233\nCs B H C O F\n6 6 6 18 6 54\ndirect\n0.666667 0.333333 0.564535 Cs\n0.333333 0.666667 0.064535 Cs\n0.333333 0.666667 0.435465 Cs\n0.666667 0.333333 0.935465 Cs\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.366350 0.033186 0.750000 B\n0.966814 0.333164 0.750000 B\n0.666836 0.633650 0.750000 B\n0.633650 0.966814 0.250000 B\n0.033186 0.666836 0.250000 B\n0.333164 0.366350 0.250000 B\n0.557994 0.067723 0.750000 H\n0.932277 0.490271 0.750000 H\n0.509729 0.442006 0.750000 H\n0.442006 0.932277 0.250000 H\n0.067723 0.509729 0.250000 H\n0.490271 0.557994 0.250000 H\n0.315350 0.939190 0.641624 C\n0.060810 0.376160 0.641624 C\n0.623840 0.684650 0.641624 C\n0.684650 0.060810 0.141624 C\n0.939190 0.623840 0.141624 C\n0.376160 0.315350 0.141624 C\n0.684650 0.060810 0.358376 C\n0.939190 0.623840 0.358376 C\n0.376160 0.315350 0.358376 C\n0.315350 0.939190 0.858376 C\n0.060810 0.376160 0.858376 C\n0.623840 0.684650 0.858376 C\n0.305220 0.134683 0.750000 C\n0.865317 0.170537 0.750000 C\n0.829463 0.694780 0.750000 C\n0.694780 0.865317 0.250000 C\n0.134683 0.829463 0.250000 C\n0.170537 0.305220 0.250000 C\n0.512415 0.119096 0.750000 O\n0.880904 0.393319 0.750000 O\n0.606681 0.487585 0.750000 O\n0.487585 0.880904 0.250000 O\n0.119096 0.606681 0.250000 O\n0.393319 0.512415 0.250000 O\n0.178616 0.859900 0.629516 F\n0.140100 0.318716 0.629516 F\n0.681284 0.821384 0.629516 F\n0.821384 0.140100 0.129516 F\n0.859900 0.681284 0.129516 F\n0.318716 0.178616 0.129516 F\n0.821384 0.140100 0.370484 F\n0.859900 0.681284 0.370484 F\n0.318716 0.178616 0.370484 F\n0.178616 0.859900 0.870484 F\n0.140100 0.318716 0.870484 F\n0.681284 0.821384 0.870484 F\n0.364986 0.851948 0.635014 F\n0.148052 0.513038 0.635014 F\n0.486962 0.635014 0.635014 F\n0.635014 0.148052 0.135014 F\n0.851948 0.486962 0.135014 F\n0.513038 0.364986 0.135014 F\n0.635014 0.148052 0.364986 F\n0.851948 0.486962 0.364986 F\n0.513038 0.364986 0.364986 F\n0.364986 0.851948 0.864986 F\n0.148052 0.513038 0.864986 F\n0.486962 0.635014 0.864986 F\n0.359050 0.014058 0.548529 F\n0.985942 0.344993 0.548529 F\n0.655007 0.640950 0.548529 F\n0.640950 0.985942 0.048529 F\n0.014058 0.655007 0.048529 F\n0.344993 0.359050 0.048529 F\n0.640950 0.985942 0.451471 F\n0.014058 0.655007 0.451471 F\n0.344993 0.359050 0.451471 F\n0.359050 0.014058 0.951471 F\n0.985942 0.344993 0.951471 F\n0.655007 0.640950 0.951471 F\n0.167097 0.072194 0.750000 F\n0.927806 0.094904 0.750000 F\n0.905096 0.832903 0.750000 F\n0.832903 0.927806 0.250000 F\n0.072194 0.905096 0.250000 F\n0.094904 0.167097 0.250000 F\n0.345306 0.219218 0.662242 F\n0.780782 0.126088 0.662242 F\n0.873912 0.654694 0.662242 F\n0.654694 0.780782 0.162242 F\n0.219218 0.873912 0.162242 F\n0.126088 0.345306 0.162242 F\n0.654694 0.780782 0.337758 F\n0.219218 0.873912 0.337758 F\n0.126088 0.345306 0.337758 F\n0.345306 0.219218 0.837758 F\n0.780782 0.126088 0.837758 F\n0.873912 0.654694 0.837758 F\n",
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},
{
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{
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"structure_string": "K4 Ca4 Co4 C24 S24 O40\n1.0\n11.742959 0.000000 0.000000\n0.000000 12.110762 0.000000\n0.000000 0.000000 13.669197\nK Ca Co C S O\n4 4 4 24 24 40\ndirect\n0.811379 0.152466 0.530618 K\n0.188621 0.652466 0.969382 K\n0.311379 0.347534 0.469382 K\n0.688621 0.847534 0.030618 K\n0.839050 0.021681 0.787240 Ca\n0.160950 0.521681 0.712760 Ca\n0.339050 0.478319 0.212760 Ca\n0.660950 0.978319 0.287240 Ca\n0.815549 0.459604 0.279546 Co\n0.184451 0.959604 0.220454 Co\n0.315549 0.040396 0.720454 Co\n0.684451 0.540396 0.779546 Co\n0.689535 0.236510 0.325663 C\n0.310465 0.736510 0.174337 C\n0.189535 0.263490 0.674337 C\n0.810465 0.763490 0.825663 C\n0.671904 0.690997 0.269424 C\n0.328096 0.190997 0.230576 C\n0.171904 0.809003 0.730576 C\n0.828096 0.309003 0.769424 C\n0.726738 0.223079 0.218730 C\n0.273262 0.723079 0.281270 C\n0.226738 0.276921 0.781270 C\n0.773262 0.776921 0.718730 C\n0.747210 0.634767 0.323272 C\n0.252790 0.134767 0.176728 C\n0.247210 0.865233 0.676728 C\n0.752790 0.365233 0.823272 C\n0.080742 0.428715 0.281146 C\n0.919258 0.928715 0.218854 C\n0.580742 0.071285 0.718854 C\n0.419258 0.571285 0.781146 C\n0.061650 0.504197 0.193457 C\n0.938350 0.004197 0.306543 C\n0.561650 0.995803 0.806543 C\n0.438350 0.495803 0.693457 C\n0.713290 0.358585 0.385146 S\n0.286710 0.858585 0.114854 S\n0.213290 0.141415 0.614854 S\n0.786710 0.641415 0.885146 S\n0.630696 0.551831 0.226813 S\n0.369304 0.051831 0.273187 S\n0.130696 0.948169 0.773187 S\n0.869304 0.448169 0.726813 S\n0.783781 0.334782 0.160426 S\n0.216219 0.834782 0.339574 S\n0.283781 0.165218 0.839574 S\n0.716219 0.665218 0.660426 S\n0.844022 0.590130 0.399084 S\n0.155978 0.090130 0.100916 S\n0.344022 0.909870 0.600916 S\n0.655978 0.409870 0.899084 S\n0.965830 0.370303 0.336063 S\n0.034170 0.870303 0.163937 S\n0.465830 0.129697 0.663937 S\n0.534170 0.629697 0.836063 S\n0.926831 0.548110 0.169401 S\n0.073169 0.048110 0.330599 S\n0.426831 0.951890 0.830599 S\n0.573169 0.451890 0.669401 S\n0.644095 0.155007 0.367178 O\n0.355905 0.655007 0.132822 O\n0.144095 0.344993 0.632822 O\n0.855905 0.844993 0.867178 O\n0.629040 0.784551 0.250529 O\n0.370960 0.284551 0.249471 O\n0.129040 0.715449 0.749471 O\n0.870960 0.215449 0.750529 O\n0.712890 0.130062 0.180415 O\n0.287110 0.630062 0.319585 O\n0.212890 0.369938 0.819585 O\n0.787110 0.869938 0.680415 O\n0.934609 0.816179 0.454504 O\n0.065391 0.316179 0.045496 O\n0.434609 0.683821 0.545496 O\n0.565391 0.183821 0.954504 O\n0.181692 0.409180 0.307241 O\n0.818308 0.909180 0.192759 O\n0.681692 0.090820 0.692759 O\n0.318308 0.590820 0.807241 O\n0.148111 0.530260 0.143471 O\n0.851889 0.030260 0.356529 O\n0.648111 0.969740 0.856529 O\n0.351889 0.469740 0.643471 O\n0.024198 0.325989 0.962692 O\n0.975802 0.825989 0.537308 O\n0.524198 0.174011 0.037308 O\n0.475802 0.674011 0.462692 O\n0.984033 0.074656 0.921071 O\n0.015967 0.574656 0.578929 O\n0.484033 0.425344 0.078929 O\n0.515967 0.925344 0.421071 O\n0.978488 0.485748 0.776862 O\n0.021512 0.985748 0.723138 O\n0.478488 0.014252 0.223138 O\n0.521512 0.514252 0.276862 O\n0.898170 0.057375 0.975706 O\n0.101830 0.557375 0.524294 O\n0.398170 0.442625 0.024294 O\n0.601830 0.942625 0.475706 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"K",
"Ca",
"Co",
"C",
"S",
"O"
],
"chemical_system": "C-Ca-Co-K-O-S",
"density": 1.9221361283227827,
"density_atomic": 0.05144083189832388,
"volume": 1943.9810032165974,
"volume_molar": 11.70692723613636,
"formula_full": "K4 Ca4 Co4 C24 S24 O40",
"formula_reduced": "KCaCoC6(S3O5)2",
"formula_anonymous": "ABCD6E6F10",
"energy": -613.05046868,
"energy_per_atom": -6.1305046868,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.05846868,
"band_gap": 0.0062999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.536000Z",
"spacegroup": 19
},
{
"id": "mp-849423",
"created_at": "2022-09-04T14:45:18.591974Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.460984 0.000000 0.000000\n-2.658195 6.953998 0.000000\n-0.314774 -1.643651 14.460060\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.261638 0.865308 0.693767 Li\n0.067600 0.466780 0.641690 Li\n0.404095 0.796963 0.974079 Li\n0.601055 0.203476 0.024834 Li\n0.931527 0.532679 0.359394 Li\n0.735184 0.133429 0.306887 Li\n0.335511 0.335410 0.834783 Mn\n0.333172 0.333643 0.333378 Mn\n0.668108 0.667989 0.666369 Mn\n0.662393 0.663872 0.165850 V\n0.999909 0.000073 0.500150 V\n0.000601 0.999090 0.999215 V\n0.013518 0.379997 0.148538 P\n0.311291 0.951779 0.184408 P\n0.349363 0.715660 0.481840 P\n0.651049 0.284967 0.517981 P\n0.683393 0.047549 0.814134 P\n0.988613 0.619174 0.852580 P\n0.052894 0.989748 0.326632 H\n0.284656 0.347029 0.007946 H\n0.388273 0.325418 0.658687 H\n0.615034 0.677060 0.341030 H\n0.715175 0.652559 0.991778 H\n0.946406 0.010313 0.674506 H\n0.090749 0.830371 0.901104 O\n0.039048 0.837759 0.218548 O\n0.141079 0.798436 0.448661 O\n0.204641 0.540732 0.884585 O\n0.296479 0.955815 0.077338 O\n0.020185 0.375369 0.254214 O\n0.355595 0.712741 0.587526 O\n0.248038 0.504903 0.432629 O\n0.050931 0.100489 0.370264 O\n0.287770 0.494471 0.115074 O\n0.285756 0.237866 0.962917 O\n0.577552 0.836194 0.765860 O\n0.522428 0.869485 0.213978 O\n0.388019 0.435372 0.703447 O\n0.624956 0.828583 0.448379 O\n0.375483 0.171368 0.551113 O\n0.615100 0.566486 0.296775 O\n0.464991 0.126592 0.787286 O\n0.416253 0.162450 0.232876 O\n0.719514 0.762073 0.037780 O\n0.720604 0.507378 0.889014 O\n0.948589 0.899979 0.630095 O\n0.752196 0.495603 0.567044 O\n0.644925 0.288374 0.412070 O\n0.977908 0.623256 0.746885 O\n0.704813 0.042371 0.921300 O\n0.803744 0.461654 0.115917 O\n0.858983 0.201935 0.550973 O\n0.949379 0.161043 0.777354 O\n0.913839 0.170887 0.098544 O\n",
"nsites": 54,
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"elements": [
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"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.118159071755183,
"density_atomic": 0.09833728174121079,
"volume": 549.1304929712115,
"volume_molar": 6.1239650449644945,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.47439363,
"energy_per_atom": -7.360636919074074,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -366.76039363,
"band_gap": 0.5207999999999999,
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"updated_at": "2021-11-28T01:37:00.769000Z",
"spacegroup": 1
}
]
}