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{
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{
"id": "mp-1522041",
"created_at": "2022-09-04T14:46:33.337502Z",
"structure_string": "Eu1 Hf1 Fe1 Bi1 O6\n1.0\n0.000000 -4.039516 -4.039516\n4.039516 -0.000000 -4.039516\n4.039516 -4.039516 -0.000000\nEu Hf Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Bi\n0.753616 0.246384 0.246384 O\n0.246384 0.753616 0.753616 O\n0.753616 0.246384 0.753616 O\n0.246384 0.753616 0.246384 O\n0.753616 0.753616 0.246384 O\n0.246384 0.246384 0.753616 O\n",
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"volume": 131.83113575173866,
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"formula_full": "Eu1 Hf1 Fe1 Bi1 O6",
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},
{
"id": "mp-1233187",
"created_at": "2022-09-04T14:46:23.351319Z",
"structure_string": "Sr2 Ca1 Ti6 N2 O11\n1.0\n0.001677 3.874822 0.011877\n-7.171912 1.933083 0.409011\n-1.879401 -0.050599 9.945279\nSr Ca Ti N O\n2 1 6 2 11\ndirect\n0.502809 0.934587 0.822721 Sr\n0.487022 0.012602 0.474065 Sr\n0.446891 0.051578 0.139307 Ca\n0.117260 0.713091 0.059805 Ti\n0.145024 0.665559 0.392071 Ti\n0.200944 0.550923 0.724557 Ti\n0.750116 0.453548 0.237849 Ti\n0.800213 0.353518 0.576881 Ti\n0.836333 0.276314 0.927050 Ti\n0.209994 0.533405 0.243753 N\n0.818421 0.315933 0.098763 N\n0.013444 0.917358 0.297847 O\n0.094965 0.772545 0.591682 O\n0.136090 0.674443 0.884809 O\n0.605078 0.738506 0.088568 O\n0.658461 0.637301 0.422011 O\n0.730721 0.490781 0.746829 O\n0.273418 0.406169 0.560517 O\n0.341140 0.266950 0.885101 O\n0.853314 0.256390 0.405348 O\n0.910668 0.114724 0.683666 O\n0.975000 0.998787 0.991495 O\n",
"nsites": 22,
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"elements": [
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"density": 4.289960196279173,
"density_atomic": 0.08044484252342636,
"volume": 273.4793096722562,
"volume_molar": 7.486049535427074,
"formula_full": "Sr2 Ca1 Ti6 N2 O11",
"formula_reduced": "Sr2CaTi6N2O11",
"formula_anonymous": "AB2C2D6E11",
"energy": -191.95372963,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.321000Z",
"spacegroup": 1
},
{
"id": "mp-757702",
"created_at": "2022-09-04T14:46:32.427924Z",
"structure_string": "Li4 Ti2 Nb3 Cr3 O16\n1.0\n3.003036 5.256701 0.000000\n-3.003036 5.256701 0.000000\n0.000000 0.068990 9.751324\nLi Ti Nb Cr O\n4 2 3 3 16\ndirect\n0.667387 0.667387 0.904472 Li\n0.009887 0.009887 0.992577 Li\n0.006218 0.006218 0.495366 Li\n0.334040 0.334040 0.386101 Li\n0.662804 0.662804 0.488466 Ti\n0.329184 0.329184 0.996265 Ti\n0.832383 0.832383 0.217955 Nb\n0.637395 0.186629 0.713308 Nb\n0.186629 0.637395 0.713308 Nb\n0.830269 0.341601 0.214354 Cr\n0.341601 0.830269 0.214354 Cr\n0.165524 0.165524 0.710984 Cr\n0.827025 0.334534 0.596847 O\n0.523760 0.523760 0.341037 O\n0.669961 0.669961 0.106304 O\n0.003163 0.003163 0.311309 O\n0.001673 0.001673 0.808315 O\n0.334534 0.827025 0.596847 O\n0.959918 0.520242 0.340922 O\n0.520242 0.959918 0.340922 O\n0.169492 0.169492 0.097623 O\n0.831410 0.831410 0.591372 O\n0.480348 0.042464 0.841151 O\n0.042464 0.480348 0.841151 O\n0.318515 0.318515 0.586239 O\n0.669516 0.161190 0.099745 O\n0.483898 0.483898 0.860808 O\n0.161190 0.669516 0.099745 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Nb-O-Ti",
"density": 4.391476677249548,
"density_atomic": 0.09094747274884211,
"volume": 307.8700172056895,
"volume_molar": 6.621559212129586,
"formula_full": "Li4 Ti2 Nb3 Cr3 O16",
"formula_reduced": "Li4Ti2Nb3Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -237.69506402,
"energy_per_atom": -8.489109429285714,
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"energy_uncorrected": -220.70606402,
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"updated_at": "2021-11-28T01:37:30.408000Z",
"spacegroup": 8
},
{
"id": "mp-753433",
"created_at": "2022-09-04T14:46:33.002847Z",
"structure_string": "Sr4 Li4 La12 Mn4 O32\n1.0\n-3.843944 3.843948 -0.000014\n-1.921943 1.921980 6.339792\n15.392887 15.392906 0.000084\nSr Li La Mn O\n4 4 12 4 32\ndirect\n0.360132 0.279754 0.999990 Sr\n0.360107 0.279826 0.500016 Sr\n0.639921 0.720250 0.250010 Sr\n0.639950 0.720167 0.749989 Sr\n0.499998 0.999999 0.125001 Li\n0.499998 0.000000 0.625001 Li\n0.499999 0.000001 0.375000 Li\n0.500000 0.999998 0.874998 Li\n0.635345 0.729325 0.999995 La\n0.635344 0.729320 0.499999 La\n0.364662 0.270674 0.250005 La\n0.364672 0.270676 0.750003 La\n0.137666 0.724672 0.126047 La\n0.137650 0.724698 0.626045 La\n0.862356 0.275323 0.123954 La\n0.862365 0.275296 0.623953 La\n0.137676 0.724669 0.373956 La\n0.137662 0.724678 0.873951 La\n0.862363 0.275315 0.376046 La\n0.862352 0.275319 0.876043 La\n0.999082 0.001741 0.499974 Mn\n0.000855 0.998266 0.750035 Mn\n0.999125 0.001748 0.999971 Mn\n0.000881 0.998248 0.250033 Mn\n0.158621 0.682690 0.999995 O\n0.158631 0.682675 0.499999 O\n0.841353 0.317326 0.250006 O\n0.841348 0.317338 0.749998 O\n0.837986 0.324011 0.999994 O\n0.838000 0.324001 0.500002 O\n0.162006 0.675979 0.250004 O\n0.161998 0.675986 0.749999 O\n0.316991 0.365973 0.132726 O\n0.316990 0.365973 0.632723 O\n0.682979 0.634040 0.117267 O\n0.682970 0.634033 0.617269 O\n0.317000 0.365961 0.367278 O\n0.317007 0.365964 0.867268 O\n0.682965 0.634043 0.382736 O\n0.682972 0.634047 0.882724 O\n0.756655 0.998089 0.061162 O\n0.756666 0.998071 0.561163 O\n0.754760 0.001898 0.188842 O\n0.754754 0.001908 0.688838 O\n0.245245 0.998095 0.061163 O\n0.245260 0.998078 0.561165 O\n0.243335 0.001925 0.188842 O\n0.243343 0.001930 0.688838 O\n0.754773 0.001895 0.311154 O\n0.754763 0.001912 0.811147 O\n0.243326 0.001923 0.311154 O\n0.243322 0.001931 0.811149 O\n0.756661 0.998082 0.438849 O\n0.756662 0.998089 0.938844 O\n0.245255 0.998082 0.438846 O\n0.245243 0.998089 0.938843 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
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"Li",
"La",
"Mn",
"O"
],
"chemical_system": "La-Li-Mn-O-Sr",
"density": 6.1460664568432035,
"density_atomic": 0.07464228314199664,
"volume": 750.2450038065922,
"volume_molar": 8.068001816803633,
"formula_full": "Sr4 Li4 La12 Mn4 O32",
"formula_reduced": "SrLiLa3MnO8",
"formula_anonymous": "ABCD3E8",
"energy": -448.32703628,
"energy_per_atom": -8.005839933571428,
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"updated_at": "2021-11-28T01:37:38.740000Z",
"spacegroup": 63
},
{
"id": "mp-1182589",
"created_at": "2022-09-04T14:46:26.204821Z",
"structure_string": "Cr1 H12 C6 N3 O12\n1.0\n4.133160 2.391592 7.339270\n-4.105284 2.364386 7.331927\n-0.010992 -4.692508 7.316401\nCr H C N O\n1 12 6 3 12\ndirect\n0.449345 0.448013 0.448391 Cr\n0.123893 0.730551 0.656136 H\n0.733266 0.657199 0.121677 H\n0.655858 0.119759 0.736708 H\n0.222186 0.755448 0.162236 H\n0.750177 0.162696 0.226428 H\n0.163443 0.225392 0.750136 H\n0.826083 0.701990 0.444298 H\n0.705341 0.444711 0.821552 H\n0.439882 0.824240 0.707272 H\n0.914296 0.841410 0.180607 H\n0.841693 0.181952 0.911768 H\n0.179272 0.913219 0.840849 H\n0.189002 0.601110 0.768654 C\n0.603312 0.768923 0.185213 C\n0.765834 0.186975 0.606025 C\n0.118233 0.690434 0.304798 C\n0.690856 0.304616 0.117575 C\n0.304190 0.117584 0.691081 C\n0.939641 0.753633 0.312102 N\n0.755336 0.311885 0.937304 N\n0.309271 0.938497 0.756009 N\n0.172882 0.563360 0.453422 O\n0.566855 0.453760 0.169683 O\n0.453824 0.169441 0.567338 O\n0.330818 0.451687 0.722753 O\n0.453398 0.722526 0.326907 O\n0.720208 0.329585 0.454687 O\n0.119626 0.606924 0.938098 O\n0.608684 0.938632 0.114150 O\n0.933730 0.118844 0.611924 O\n0.919397 0.920547 0.925472 O\n0.238011 0.241880 0.227051 O\n0.648287 0.648708 0.647828 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "C-Cr-H-N-O",
"density": 1.4398114217337497,
"density_atomic": 0.07964087049932367,
"volume": 426.91647877315376,
"volume_molar": 7.56162096451613,
"formula_full": "Cr1 H12 C6 N3 O12",
"formula_reduced": "CrH12C6(NO4)3",
"formula_anonymous": "AB3C6D12E12",
"energy": -214.84407477,
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"updated_at": "2021-11-28T01:37:39.591000Z",
"spacegroup": 1
},
{
"id": "mp-1227223",
"created_at": "2022-09-04T14:46:26.540090Z",
"structure_string": "Ca1 Mn1 V4 Cu2 O12\n1.0\n-3.669293 3.739403 3.741894\n3.669293 -3.739403 3.741894\n3.669293 3.739403 -3.741894\nCa Mn V Cu O\n1 1 4 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.694098 0.176240 0.870338 O\n0.305902 0.823760 0.129662 O\n0.305902 0.176240 0.482142 O\n0.694098 0.823760 0.517858 O\n0.882035 0.701995 0.180040 O\n0.117965 0.298005 0.819960 O\n0.478045 0.298005 0.180040 O\n0.521955 0.701995 0.819960 O\n0.183059 0.878262 0.695203 O\n0.816941 0.121738 0.304797 O\n0.183059 0.487856 0.304797 O\n0.816941 0.512144 0.695203 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Cu-Mn-O-V",
"density": 4.99583230925756,
"density_atomic": 0.09738540151026172,
"volume": 205.3695902038516,
"volume_molar": 6.183822900155558,
"formula_full": "Ca1 Mn1 V4 Cu2 O12",
"formula_reduced": "CaMnV4(CuO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -159.57457277,
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"updated_at": "2021-11-28T01:37:40.143000Z",
"spacegroup": 71
},
{
"id": "mp-690987",
"created_at": "2022-09-04T14:46:27.349970Z",
"structure_string": "Na7 Al10 Si14 Ag3 O48\n1.0\n12.131838 0.000000 0.000000\n-0.001407 12.343796 0.000000\n-0.186930 -0.148013 12.677125\nNa Al Si Ag O\n7 10 14 3 48\ndirect\n0.508474 0.001752 0.360781 Na\n0.005410 0.393985 0.435587 Na\n0.004015 0.607750 0.402774 Na\n0.196133 0.196333 0.217914 Na\n0.814762 0.195562 0.215568 Na\n0.188768 0.808248 0.215804 Na\n0.820650 0.805884 0.209815 Na\n0.622963 0.998557 0.819226 Al\n0.998103 0.808439 0.623975 Al\n0.207533 0.003356 0.389964 Al\n0.006829 0.177679 0.382455 Al\n0.804299 0.002258 0.381732 Al\n0.005365 0.825994 0.379255 Al\n0.364206 0.998853 0.173707 Al\n0.642285 0.998445 0.166516 Al\n0.006356 0.374077 0.187421 Al\n0.005631 0.631049 0.178005 Al\n0.367666 0.815415 0.999866 Si\n0.632996 0.811678 0.996510 Si\n0.368097 0.000886 0.825576 Si\n0.997216 0.366944 0.823227 Si\n0.994916 0.622791 0.818674 Si\n0.184510 0.002821 0.637768 Si\n0.001107 0.186946 0.631636 Si\n0.809354 0.003047 0.627263 Si\n0.369626 0.184402 0.006887 Si\n0.629188 0.187597 0.005176 Si\n0.186731 0.369604 0.001065 Si\n0.816156 0.369498 0.999988 Si\n0.188963 0.624364 0.996992 Si\n0.813213 0.625647 0.995958 Si\n0.808066 0.814749 0.797481 Ag\n0.794841 0.185327 0.803307 Ag\n0.185711 0.805948 0.803277 Ag\n0.701771 0.300920 0.995342 O\n0.499482 0.786825 0.005783 O\n0.698081 0.693696 0.989587 O\n0.357404 0.106129 0.902792 O\n0.104846 0.349385 0.897328 O\n0.643933 0.118703 0.895422 O\n0.108059 0.645173 0.890869 O\n0.884236 0.336567 0.889345 O\n0.339670 0.887243 0.892438 O\n0.883874 0.653919 0.887387 O\n0.656629 0.876225 0.886616 O\n0.487997 0.989925 0.776656 O\n0.989313 0.493571 0.784792 O\n0.717281 0.013491 0.718698 O\n0.997071 0.701755 0.719537 O\n0.274483 0.007884 0.735136 O\n0.997691 0.287797 0.720224 O\n0.104988 0.109653 0.657106 O\n0.887905 0.115204 0.649739 O\n0.112596 0.891821 0.660366 O\n0.882493 0.893113 0.652477 O\n0.243696 0.004311 0.526284 O\n0.004676 0.240465 0.515844 O\n0.002694 0.751541 0.499700 O\n0.754746 0.004266 0.512262 O\n0.133925 0.121257 0.362418 O\n0.881056 0.118430 0.360984 O\n0.130187 0.888767 0.361503 O\n0.880164 0.887117 0.357180 O\n0.692170 0.002693 0.294236 O\n0.005625 0.726310 0.276825 O\n0.321320 0.001107 0.304082 O\n0.003797 0.289684 0.295111 O\n0.503282 0.993139 0.175062 O\n0.006455 0.505417 0.243277 O\n0.322173 0.121187 0.108446 O\n0.682567 0.120871 0.102818 O\n0.124115 0.342402 0.109781 O\n0.888967 0.343505 0.104181 O\n0.124426 0.659151 0.102239 O\n0.885764 0.656958 0.099239 O\n0.318887 0.878301 0.102006 O\n0.685588 0.879002 0.095856 O\n0.499470 0.221893 0.021117 O\n0.295853 0.294461 0.988562 O\n0.225100 0.497483 0.998185 O\n0.784239 0.496930 0.991433 O\n0.298114 0.700872 0.980780 O\n",
"nsites": 82,
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"elements": [
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],
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"density": 1.675478657410439,
"density_atomic": 0.043193434851152894,
"volume": 1898.4366555375095,
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"formula_full": "Na7 Al10 Si14 Ag3 O48",
"formula_reduced": "Na7Al10Si14(AgO16)3",
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"energy": -610.66503091,
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"updated_at": "2021-11-28T01:37:41.661000Z",
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},
{
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