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{
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{
"id": "mp-774323",
"created_at": "2022-09-04T14:48:05.817628Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n4.849739 -8.276968 0.031631\n4.894133 8.303468 -0.037805\n2.594282 -0.021030 6.674929\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.069336 0.430125 0.324671 Li\n0.318292 0.180759 0.674514 Li\n0.567611 0.928866 0.324861 Li\n0.820420 0.682219 0.674753 Li\n0.258880 0.257740 0.267961 Mn\n0.756653 0.756480 0.271585 V\n0.494238 0.994325 0.727575 V\n0.993458 0.492377 0.727974 V\n0.349259 0.528283 0.522851 P\n0.850430 0.029390 0.521488 P\n0.670523 0.455127 0.086840 P\n0.172287 0.955326 0.087731 P\n0.294302 0.581460 0.913674 P\n0.794837 0.078669 0.913920 P\n0.219611 0.899971 0.481842 P\n0.720477 0.401350 0.477984 P\n0.190138 0.123917 0.084333 O\n0.016924 0.193364 0.391882 O\n0.203127 0.045251 0.505053 O\n0.277972 0.482180 0.114686 O\n0.486694 0.310901 0.144891 O\n0.335540 0.371621 0.481316 O\n0.199393 0.541599 0.506454 O\n0.700228 0.042749 0.505940 O\n0.556973 0.235056 0.605044 O\n0.056322 0.731143 0.604619 O\n0.625611 0.059348 0.916534 O\n0.125020 0.561287 0.913608 O\n0.345255 0.498989 0.753304 O\n0.751748 0.405447 0.246695 O\n0.251989 0.906495 0.248845 O\n0.688434 0.622307 0.085281 O\n0.515795 0.692534 0.395407 O\n0.707375 0.551103 0.494032 O\n0.878456 0.416829 0.517277 O\n0.379164 0.915696 0.517555 O\n0.937041 0.261227 0.851073 O\n0.438142 0.764418 0.846706 O\n0.275433 0.970181 0.887132 O\n0.775131 0.471988 0.885879 O\n0.778256 0.974861 0.113742 O\n0.988569 0.813121 0.148587 O\n0.833494 0.871524 0.481673 O\n0.845586 0.997973 0.752225 O\n",
"nsites": 44,
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],
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"volume_molar": 7.381396362096421,
"formula_full": "Li4 Mn1 V3 P8 O28",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -344.35953195,
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"updated_at": "2021-11-28T01:38:22.897000Z",
"spacegroup": 1
},
{
"id": "mp-972569",
"created_at": "2022-09-04T14:48:05.830457Z",
"structure_string": "Sm1 Mn4 Al8\n1.0\n-4.416484 4.416484 2.476049\n4.416484 -4.416484 2.476049\n4.416484 4.416484 -2.476049\nSm Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.279825 0.500000 0.779825 Al\n0.720175 0.500000 0.220175 Al\n0.500000 0.720175 0.220175 Al\n0.500000 0.279825 0.779825 Al\n0.657231 0.000000 0.657231 Al\n0.342769 0.000000 0.342769 Al\n0.000000 0.342769 0.342769 Al\n0.000000 0.657231 0.657231 Al\n",
"nsites": 13,
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"elements": [
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"Mn",
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],
"chemical_system": "Al-Mn-Sm",
"density": 5.036720432402735,
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"volume": 193.18462049888416,
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"formula_full": "Sm1 Mn4 Al8",
"formula_reduced": "Sm(MnAl2)4",
"formula_anonymous": "AB4C8",
"energy": -75.34119198,
"energy_per_atom": -5.795476306153846,
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"updated_at": "2021-11-28T01:38:30.265000Z",
"spacegroup": 139
},
{
"id": "mp-752601",
"created_at": "2022-09-04T14:48:05.862374Z",
"structure_string": "Na2 Mn6 O8\n1.0\n-1.537357 4.653371 2.348776\n4.653370 -1.537350 2.348766\n3.097595 3.097588 -4.673206\nNa Mn O\n2 6 8\ndirect\n0.000165 0.000070 0.499935 Na\n0.000165 0.000069 0.999935 Na\n0.500096 0.500093 0.499885 Mn\n0.001687 0.500073 0.751548 Mn\n0.998516 0.499950 0.248416 Mn\n0.500096 0.500055 0.999887 Mn\n0.500122 0.001610 0.251580 Mn\n0.500077 0.998480 0.748323 Mn\n0.728830 0.270602 0.999833 O\n0.729733 0.271504 0.499868 O\n0.271612 0.729620 0.999865 O\n0.270708 0.728723 0.499833 O\n0.275909 0.275854 0.775664 O\n0.275973 0.275798 0.275675 O\n0.724390 0.724340 0.724113 O\n0.724458 0.724278 0.224127 O\n",
"nsites": 16,
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],
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"volume": 180.2296533177465,
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"formula_full": "Na2 Mn6 O8",
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"updated_at": "2021-11-28T01:38:20.488000Z",
"spacegroup": 12
},
{
"id": "mp-1204146",
"created_at": "2022-09-04T14:48:05.779410Z",
"structure_string": "H4 Xe4 N4 O12 F8\n1.0\n17.867375 0.000000 0.000000\n0.000000 6.157664 0.000000\n0.000000 0.000000 5.041987\nH Xe N O F\n4 4 4 12 8\ndirect\n0.240580 0.750000 0.529518 H\n0.740580 0.750000 0.970482 H\n0.759420 0.250000 0.470482 H\n0.259420 0.250000 0.029518 H\n0.413264 0.750000 0.796753 Xe\n0.913264 0.750000 0.703247 Xe\n0.586736 0.250000 0.203247 Xe\n0.086736 0.250000 0.296753 Xe\n0.174119 0.750000 0.829565 N\n0.674119 0.750000 0.670435 N\n0.825881 0.250000 0.170435 N\n0.325881 0.250000 0.329565 N\n0.108788 0.750000 0.898128 O\n0.608788 0.750000 0.601872 O\n0.891212 0.250000 0.101872 O\n0.391212 0.250000 0.398128 O\n0.184719 0.750000 0.554752 O\n0.684719 0.750000 0.945248 O\n0.815281 0.250000 0.445248 O\n0.315281 0.250000 0.054752 O\n0.230493 0.750000 0.969830 O\n0.730493 0.750000 0.530170 O\n0.769507 0.250000 0.030170 O\n0.269507 0.250000 0.469830 O\n0.334358 0.750000 0.481485 F\n0.834358 0.750000 0.018515 F\n0.665642 0.250000 0.518515 F\n0.165642 0.250000 0.981485 F\n0.488094 0.750000 0.105843 F\n0.988094 0.750000 0.394157 F\n0.511906 0.250000 0.894157 F\n0.011906 0.250000 0.605843 F\n",
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"elements": [
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],
"chemical_system": "F-H-N-O-Xe",
"density": 2.7815366371074024,
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"volume": 554.7259230393104,
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"formula_full": "H4 Xe4 N4 O12 F8",
"formula_reduced": "HXeNO3F2",
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"energy": -149.01922798,
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"updated_at": "2021-11-28T01:38:29.173000Z",
"spacegroup": 62
},
{
"id": "mp-550474",
"created_at": "2022-09-04T14:48:05.864530Z",
"structure_string": "Li4 C1 O4\n1.0\n3.771305 -2.778474 0.000000\n3.771305 2.778474 0.000000\n1.724290 0.000000 4.355397\nLi C O\n4 1 4\ndirect\n0.428764 0.946273 0.428764 Li\n0.946273 0.428764 0.428764 Li\n0.428764 0.428764 0.946273 Li\n0.817268 0.817268 0.817268 Li\n0.039879 0.039879 0.039879 C\n0.851568 0.270687 0.851568 O\n0.173569 0.173569 0.173569 O\n0.270687 0.851568 0.851568 O\n0.851568 0.851568 0.270687 O\n",
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"elements": [
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],
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"volume": 91.27581876691822,
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"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -54.59729091,
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"updated_at": "2021-11-28T01:38:27.816000Z",
"spacegroup": 160
},
{
"id": "mp-1209373",
"created_at": "2022-09-04T14:48:05.870901Z",
"structure_string": "Rb3 Gd1 V2 O8\n1.0\n-3.068671 -5.315093 0.000000\n-3.068671 5.315093 0.000000\n0.000000 0.000000 -7.909223\nRb Gd V O\n3 1 2 8\ndirect\n0.666667 0.333333 0.309547 Rb\n0.333333 0.666667 0.690453 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Gd\n0.666667 0.333333 0.748186 V\n0.333333 0.666667 0.251814 V\n0.666667 0.333333 0.960912 O\n0.333333 0.666667 0.039088 O\n0.823165 0.646329 0.671508 O\n0.176835 0.353671 0.328492 O\n0.823165 0.176835 0.671508 O\n0.176835 0.823165 0.328492 O\n0.353671 0.176835 0.671508 O\n0.646329 0.823165 0.328492 O\n",
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{
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"created_at": "2022-09-04T14:48:05.871324Z",
"structure_string": "Tl4 Sb12 S20\n1.0\n15.953889 0.000000 0.000000\n0.000000 7.479702 0.000000\n0.000000 3.793696 8.378144\nTl Sb S\n4 12 20\ndirect\n0.736017 0.026725 0.462479 Tl\n0.236017 0.973275 0.037521 Tl\n0.263983 0.973275 0.537521 Tl\n0.763983 0.026725 0.962479 Tl\n0.869187 0.496759 0.063445 Sb\n0.369187 0.503241 0.436555 Sb\n0.130813 0.503241 0.936555 Sb\n0.630813 0.496759 0.563445 Sb\n0.503352 0.993130 0.213214 Sb\n0.003352 0.006870 0.286786 Sb\n0.496648 0.006870 0.786786 Sb\n0.996648 0.993130 0.713214 Sb\n0.596325 0.533462 0.112278 Sb\n0.096325 0.466538 0.387722 Sb\n0.403675 0.466538 0.887722 Sb\n0.903675 0.533462 0.612278 Sb\n0.728342 0.328085 0.111311 S\n0.228342 0.671915 0.388689 S\n0.271658 0.671915 0.888689 S\n0.771658 0.328085 0.611311 S\n0.873384 0.788951 0.340843 S\n0.373384 0.211049 0.159157 S\n0.126616 0.211049 0.659157 S\n0.626616 0.788951 0.840843 S\n0.556171 0.250422 0.499909 S\n0.056171 0.749578 0.000091 S\n0.443829 0.749578 0.500091 S\n0.943829 0.250422 0.999909 S\n0.940614 0.225178 0.396804 S\n0.440614 0.774822 0.103196 S\n0.059386 0.774822 0.603196 S\n0.559386 0.225178 0.896804 S\n0.841141 0.709529 0.763174 S\n0.341141 0.290471 0.736826 S\n0.158859 0.290471 0.236826 S\n0.658859 0.709529 0.263174 S\n",
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},
{
"id": "mp-1185223",
"created_at": "2022-09-04T14:48:05.873664Z",
"structure_string": "La1 Tb3\n1.0\n-2.566123 2.566123 5.094278\n2.566123 -2.566123 5.094278\n2.566123 2.566123 -5.094278\nLa Tb\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n",
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{
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"structure_string": "Eu8 Ge8 O28\n1.0\n7.037958 0.000000 0.000000\n0.000000 7.037958 0.000000\n0.000000 0.000000 12.726259\nEu Ge O\n8 8 28\ndirect\n0.649905 0.117541 0.364827 Eu\n0.350095 0.882459 0.864827 Eu\n0.117541 0.649905 0.635173 Eu\n0.617541 0.850095 0.114827 Eu\n0.382459 0.149905 0.614827 Eu\n0.850095 0.617541 0.885173 Eu\n0.149905 0.382459 0.385173 Eu\n0.882459 0.350095 0.135173 Eu\n0.843522 0.095467 0.877936 Ge\n0.156478 0.904533 0.377936 Ge\n0.095467 0.843522 0.122064 Ge\n0.595467 0.656478 0.627936 Ge\n0.404533 0.343522 0.127936 Ge\n0.656478 0.595467 0.372064 Ge\n0.343522 0.404533 0.872064 Ge\n0.904533 0.156478 0.622064 Ge\n0.856667 0.304624 0.953631 O\n0.143333 0.695376 0.453631 O\n0.304624 0.856667 0.046369 O\n0.804624 0.643333 0.703631 O\n0.195376 0.356667 0.203631 O\n0.643333 0.804624 0.296369 O\n0.356667 0.195376 0.796369 O\n0.695376 0.143333 0.546369 O\n0.660687 0.939928 0.926558 O\n0.339313 0.060072 0.426558 O\n0.939928 0.660687 0.073442 O\n0.439928 0.839313 0.676558 O\n0.560072 0.160687 0.176558 O\n0.839313 0.439928 0.323442 O\n0.160687 0.560072 0.823442 O\n0.060072 0.339313 0.573442 O\n0.303073 0.303073 0.000000 O\n0.196927 0.803073 0.250000 O\n0.803073 0.196927 0.750000 O\n0.696927 0.696927 0.500000 O\n0.077406 0.975896 0.626601 O\n0.524104 0.577406 0.876601 O\n0.475896 0.422594 0.376601 O\n0.577406 0.524104 0.123399 O\n0.422594 0.475896 0.623399 O\n0.922594 0.024104 0.126601 O\n0.975896 0.077406 0.373399 O\n0.024104 0.922594 0.873399 O\n",
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"formula_full": "Eu8 Ge8 O28",
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{
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"structure_string": "Sr3 Fe2 Cl2 O5\n1.0\n3.947399 0.000042 -0.645469\n-0.105478 3.945988 -0.645467\n0.015568 0.015994 12.491145\nSr Fe Cl O\n3 2 2 5\ndirect\n0.655367 0.655366 0.310676 Sr\n0.344635 0.344635 0.689327 Sr\n0.500000 0.500002 0.000002 Sr\n0.921014 0.921015 0.842013 Fe\n0.078983 0.078983 0.157980 Fe\n0.202843 0.202842 0.405628 Cl\n0.797160 0.797160 0.594377 Cl\n0.910018 0.409994 0.819891 O\n0.409993 0.910018 0.819891 O\n0.089983 0.590007 0.180110 O\n0.999998 0.999998 0.999997 O\n0.590007 0.089982 0.180110 O\n",
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"formula_full": "Sr3 Fe2 Cl2 O5",
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"spacegroup": 139
},
{
"id": "mp-1190436",
"created_at": "2022-09-04T14:48:05.906008Z",
"structure_string": "Bi4 Pb7 Se13\n1.0\n2.150205 7.151686 0.000000\n-2.150205 7.151686 0.000000\n0.000000 3.046317 23.743823\nBi Pb Se\n4 7 13\ndirect\n0.248471 0.248471 0.913301 Bi\n0.751529 0.751529 0.086699 Bi\n0.061476 0.061476 0.622659 Bi\n0.938524 0.938524 0.377341 Bi\n0.500000 0.500000 0.000000 Pb\n0.353463 0.353463 0.541979 Pb\n0.646537 0.646537 0.458021 Pb\n0.989194 0.989194 0.836789 Pb\n0.010806 0.010806 0.163211 Pb\n0.767348 0.767348 0.718118 Pb\n0.232652 0.232652 0.281882 Pb\n0.868351 0.868351 0.960103 Se\n0.131649 0.131649 0.039897 Se\n0.626396 0.626396 0.881850 Se\n0.373604 0.373604 0.118150 Se\n0.707776 0.707776 0.589577 Se\n0.292224 0.292224 0.410423 Se\n0.357734 0.357734 0.806750 Se\n0.642266 0.642266 0.193250 Se\n0.423337 0.423337 0.652505 Se\n0.576663 0.576663 0.347495 Se\n0.000000 0.000000 0.500000 Se\n0.123091 0.123091 0.730302 Se\n0.876909 0.876909 0.269698 Se\n",
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"formula_full": "Bi4 Pb7 Se13",
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{
"id": "mp-19291",
"created_at": "2022-09-04T14:48:05.820344Z",
"structure_string": "Na4 V4 P4 O20\n1.0\n8.579397 0.000000 0.000000\n0.000000 6.631002 0.000000\n0.000000 2.992716 6.451699\nNa V P O\n4 4 4 20\ndirect\n0.585989 0.746987 0.282201 Na\n0.085989 0.253013 0.217799 Na\n0.414011 0.253013 0.717799 Na\n0.914011 0.746987 0.782201 Na\n0.259532 0.753530 0.019025 V\n0.759532 0.246470 0.480975 V\n0.740468 0.246470 0.980975 V\n0.240468 0.753530 0.519025 V\n0.433958 0.249998 0.249121 P\n0.933958 0.750002 0.250879 P\n0.566042 0.750002 0.750879 P\n0.066042 0.249998 0.749121 P\n0.317414 0.748534 0.253107 O\n0.817414 0.251466 0.246893 O\n0.682586 0.251466 0.746893 O\n0.182586 0.748534 0.753107 O\n0.820445 0.926640 0.101327 O\n0.320445 0.073360 0.398673 O\n0.179555 0.073360 0.898673 O\n0.679555 0.926640 0.601327 O\n0.037240 0.855862 0.366112 O\n0.537240 0.144138 0.133888 O\n0.962760 0.144138 0.633888 O\n0.462760 0.855862 0.866112 O\n0.328774 0.436261 0.094115 O\n0.828774 0.563739 0.405885 O\n0.671226 0.563739 0.905885 O\n0.171226 0.436261 0.594115 O\n0.039012 0.654194 0.127875 O\n0.539012 0.345806 0.372125 O\n0.960988 0.345806 0.872125 O\n0.460988 0.654194 0.627875 O\n",
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],
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"density_atomic": 0.08718463571815037,
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"formula_full": "Na4 V4 P4 O20",
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"updated_at": "2021-11-28T01:38:26.651000Z",
"spacegroup": 14
}
]
}