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{
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{
"id": "mp-1080222",
"created_at": "2022-09-04T14:39:46.683204Z",
"structure_string": "Mn16 H8 O32\n1.0\n0.000034 -0.000039 5.993036\n10.256272 0.000058 -0.000075\n-0.001030 10.257551 0.000078\nMn H O\n16 8 32\ndirect\n0.496278 0.647407 0.833101 Mn\n0.005246 0.645324 0.837737 Mn\n0.505274 0.162250 0.645307 Mn\n0.996305 0.166888 0.647385 Mn\n0.996188 0.833095 0.352597 Mn\n0.505156 0.837709 0.354696 Mn\n0.005203 0.354675 0.162251 Mn\n0.496247 0.352596 0.166877 Mn\n0.253705 0.147298 0.333238 Mn\n0.744731 0.145189 0.337872 Mn\n0.244710 0.662150 0.145153 Mn\n0.753685 0.666775 0.147269 Mn\n0.244813 0.337849 0.854828 Mn\n0.753784 0.333233 0.852701 Mn\n0.253738 0.852680 0.666742 Mn\n0.744775 0.854794 0.662117 Mn\n0.251431 0.645206 0.432012 H\n0.498647 0.145343 0.932093 H\n0.498413 0.854827 0.068094 H\n0.998408 0.067947 0.145303 H\n0.998589 0.932073 0.854670 H\n0.251731 0.354890 0.568120 H\n0.751691 0.568002 0.645169 H\n0.751512 0.432060 0.354763 H\n0.253260 0.338127 0.047671 O\n0.749607 0.334056 0.043629 O\n0.249539 0.956352 0.334111 O\n0.753199 0.952303 0.338183 O\n0.249636 0.043624 0.665901 O\n0.753309 0.047658 0.661811 O\n0.253292 0.661895 0.952303 O\n0.749593 0.665968 0.956347 O\n0.000345 0.834154 0.543508 O\n0.496729 0.838273 0.547517 O\n0.996782 0.452465 0.838343 O\n0.500410 0.456480 0.834222 O\n0.500326 0.543529 0.165770 O\n0.996691 0.547529 0.161581 O\n0.496699 0.161684 0.452464 O\n0.000363 0.165825 0.456477 O\n0.501880 0.160529 0.206374 O\n0.994962 0.143336 0.203134 O\n0.001841 0.793652 0.160546 O\n0.494949 0.796898 0.143404 O\n0.995046 0.856647 0.796852 O\n0.501917 0.839462 0.793590 O\n0.495098 0.203114 0.856656 O\n0.001946 0.206355 0.839446 O\n0.248109 0.660597 0.706214 O\n0.755023 0.643386 0.702994 O\n0.255060 0.297001 0.643460 O\n0.748143 0.293782 0.660631 O\n0.248068 0.339387 0.293753 O\n0.754946 0.356613 0.296985 O\n0.254871 0.702983 0.356578 O\n0.748050 0.706188 0.339355 O\n",
"nsites": 56,
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"elements": [
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],
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"formula_full": "Mn16 H8 O32",
"formula_reduced": "Mn2HO4",
"formula_anonymous": "AB2C4",
"energy": -428.92917343,
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"band_gap": 0.4298999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.310000Z",
"spacegroup": 86
},
{
"id": "mp-762694",
"created_at": "2022-09-04T14:39:46.686142Z",
"structure_string": "Li3 Ti2 Fe3 O10\n1.0\n5.149825 0.000000 0.000000\n1.070048 5.097536 0.000000\n2.223456 1.812067 7.293613\nLi Ti Fe O\n3 2 3 10\ndirect\n0.516856 0.787287 0.393418 Li\n0.000000 0.500000 0.500000 Li\n0.483144 0.212713 0.606582 Li\n0.018538 0.884160 0.688195 Ti\n0.981462 0.115840 0.311805 Ti\n0.500000 0.000000 0.000000 Fe\n0.969448 0.312436 0.897561 Fe\n0.030552 0.687564 0.102439 Fe\n0.230906 0.958787 0.856614 O\n0.782972 0.894455 0.524676 O\n0.786855 0.678565 0.938993 O\n0.255546 0.798574 0.228629 O\n0.194771 0.540358 0.667488 O\n0.805229 0.459642 0.332512 O\n0.744454 0.201426 0.771371 O\n0.213145 0.321435 0.061007 O\n0.217028 0.105545 0.475324 O\n0.769094 0.041213 0.143386 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.8514183113694305,
"density_atomic": 0.09401064156154953,
"volume": 191.46768600887862,
"volume_molar": 6.405807534094165,
"formula_full": "Li3 Ti2 Fe3 O10",
"formula_reduced": "Li3Ti2Fe3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -140.1666878,
"energy_per_atom": -7.787038211111112,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -126.5286878,
"band_gap": 1.3634,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.013000Z",
"spacegroup": 2
},
{
"id": "mp-1042399",
"created_at": "2022-09-04T14:39:46.700049Z",
"structure_string": "Mg4 Cu4 As8 O28\n1.0\n8.496964 0.000000 0.000000\n0.000000 7.209866 0.000000\n0.000000 3.716747 9.042058\nMg Cu As O\n4 4 8 28\ndirect\n0.073409 0.732534 0.898688 Mg\n0.573409 0.267466 0.601312 Mg\n0.926591 0.267466 0.101312 Mg\n0.426591 0.732534 0.398688 Mg\n0.941714 0.201621 0.669296 Cu\n0.441714 0.798379 0.830704 Cu\n0.058286 0.798379 0.330704 Cu\n0.558286 0.201621 0.169296 Cu\n0.773972 0.560796 0.753981 As\n0.273972 0.439204 0.746019 As\n0.226028 0.439204 0.246019 As\n0.726028 0.560796 0.253981 As\n0.722057 0.965051 0.964488 As\n0.222057 0.034949 0.535512 As\n0.277943 0.034949 0.035512 As\n0.777943 0.965051 0.464488 As\n0.725622 0.141443 0.043880 O\n0.225622 0.858557 0.456120 O\n0.274378 0.858557 0.956120 O\n0.774378 0.141443 0.543880 O\n0.589188 0.636300 0.770976 O\n0.089188 0.363700 0.729024 O\n0.410812 0.363700 0.229024 O\n0.910812 0.636300 0.270976 O\n0.900806 0.528482 0.895684 O\n0.400806 0.471518 0.604316 O\n0.099194 0.471518 0.104316 O\n0.599194 0.528482 0.395684 O\n0.864953 0.743397 0.594750 O\n0.364953 0.256603 0.905250 O\n0.135047 0.256603 0.405250 O\n0.635047 0.743397 0.094750 O\n0.917050 0.011975 0.327687 O\n0.417050 0.988025 0.172313 O\n0.082950 0.988025 0.672313 O\n0.582950 0.011975 0.827687 O\n0.736653 0.356556 0.202983 O\n0.236653 0.643444 0.297017 O\n0.263347 0.643444 0.797017 O\n0.763347 0.356556 0.702983 O\n0.597814 0.929773 0.406291 O\n0.097814 0.070227 0.093709 O\n0.402186 0.070227 0.593709 O\n0.902186 0.929773 0.906291 O\n",
"nsites": 44,
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"elements": [
"Mg",
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-Mg-O",
"density": 4.1930886275783,
"density_atomic": 0.07943180227479735,
"volume": 553.9343026333498,
"volume_molar": 7.581523505114707,
"formula_full": "Mg4 Cu4 As8 O28",
"formula_reduced": "MgCuAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -278.28716198,
"energy_per_atom": -6.324708226818182,
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"band_gap": 0.0914000000000001,
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"updated_at": "2021-11-28T01:34:43.826000Z",
"spacegroup": 14
},
{
"id": "mp-1080834",
"created_at": "2022-09-04T14:39:46.701041Z",
"structure_string": "Na5 As4\n1.0\n2.329294 5.255126 0.000000\n-2.329294 5.255126 0.000000\n0.000000 3.268659 9.109127\nNa As\n5 4\ndirect\n0.099578 0.099578 0.614883 Na\n0.900422 0.900422 0.385117 Na\n0.754898 0.754898 0.835221 Na\n0.245102 0.245102 0.164779 Na\n0.000000 0.000000 0.000000 Na\n0.456496 0.456496 0.827877 As\n0.543504 0.543504 0.172123 As\n0.392584 0.392584 0.605795 As\n0.607416 0.607416 0.394205 As\n",
"nsites": 9,
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"elements": [
"Na",
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],
"chemical_system": "As-Na",
"density": 3.087458439348149,
"density_atomic": 0.04035787727221751,
"volume": 223.0047913395987,
"volume_molar": 14.921847151127693,
"formula_full": "Na5 As4",
"formula_reduced": "Na5As4",
"formula_anonymous": "A4B5",
"energy": -28.76557072,
"energy_per_atom": -3.1961745244444444,
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"updated_at": "2021-11-28T01:34:25.345000Z",
"spacegroup": 12
},
{
"id": "mp-1232074",
"created_at": "2022-09-04T14:39:46.702008Z",
"structure_string": "Eu8 Mg4 Se16\n1.0\n14.096930 0.000000 0.000000\n0.000000 4.126716 0.000000\n0.000000 0.000000 13.799240\nEu Mg Se\n8 4 16\ndirect\n0.123031 0.250000 0.071696 Eu\n0.876969 0.750000 0.928304 Eu\n0.376969 0.750000 0.571696 Eu\n0.623031 0.250000 0.428304 Eu\n0.126541 0.250000 0.705599 Eu\n0.873459 0.750000 0.294401 Eu\n0.373459 0.750000 0.205599 Eu\n0.626541 0.250000 0.794401 Eu\n0.104666 0.750000 0.462591 Mg\n0.895334 0.250000 0.537409 Mg\n0.395334 0.250000 0.962591 Mg\n0.604666 0.750000 0.037409 Mg\n0.997680 0.750000 0.621129 Se\n0.002320 0.250000 0.378871 Se\n0.502320 0.250000 0.121129 Se\n0.497680 0.750000 0.878871 Se\n0.019436 0.250000 0.886780 Se\n0.980564 0.750000 0.113220 Se\n0.480564 0.750000 0.386780 Se\n0.519436 0.250000 0.613220 Se\n0.235526 0.250000 0.252452 Se\n0.764474 0.750000 0.747548 Se\n0.264474 0.750000 0.752452 Se\n0.735526 0.250000 0.247548 Se\n0.271464 0.750000 0.006764 Se\n0.728536 0.250000 0.993236 Se\n0.228536 0.250000 0.506764 Se\n0.771464 0.750000 0.493236 Se\n",
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],
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"density": 5.329173863828339,
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"formula_full": "Eu8 Mg4 Se16",
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"energy": -189.7238252,
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"updated_at": "2021-11-28T01:34:41.555000Z",
"spacegroup": 62
},
{
"id": "mp-650928",
"created_at": "2022-09-04T14:39:46.707969Z",
"structure_string": "K12 Nb28 O76\n1.0\n6.588833 0.000000 0.000000\n1.275524 14.399546 0.000000\n0.678645 3.281123 19.174503\nK Nb O\n12 28 76\ndirect\n0.403934 0.134958 0.738469 K\n0.208854 0.728491 0.961446 K\n0.211220 0.414111 0.341550 K\n0.221882 0.257372 0.533773 K\n0.596066 0.865042 0.261531 K\n0.702906 0.409816 0.841691 K\n0.904032 0.139402 0.237545 K\n0.778118 0.742628 0.466227 K\n0.297094 0.590184 0.158309 K\n0.788780 0.585889 0.658450 K\n0.791146 0.271509 0.038554 K\n0.095968 0.860598 0.762455 K\n0.259503 0.606112 0.796924 Nb\n0.331119 0.312272 0.173742 Nb\n0.668881 0.687728 0.826258 Nb\n0.259725 0.919454 0.408918 Nb\n0.241633 0.081712 0.091157 Nb\n0.788409 0.465174 0.485561 Nb\n0.289567 0.462385 0.987577 Nb\n0.306604 0.992586 0.560998 Nb\n0.799056 0.151519 0.859321 Nb\n0.229073 0.241306 0.896229 Nb\n0.740497 0.393888 0.203076 Nb\n0.211591 0.534826 0.514439 Nb\n0.758367 0.918288 0.908843 Nb\n0.200944 0.848481 0.140679 Nb\n0.740275 0.080546 0.591082 Nb\n0.726502 0.243508 0.396041 Nb\n0.238319 0.387560 0.703108 Nb\n0.702584 0.846956 0.640336 Nb\n0.806214 0.994539 0.060677 Nb\n0.770927 0.758694 0.103771 Nb\n0.174580 0.688193 0.327558 Nb\n0.710433 0.537615 0.012423 Nb\n0.693396 0.007414 0.439002 Nb\n0.273498 0.756492 0.603959 Nb\n0.193786 0.005461 0.939323 Nb\n0.761681 0.612440 0.296892 Nb\n0.825420 0.311807 0.672442 Nb\n0.297416 0.153044 0.359664 Nb\n0.782017 0.532619 0.388425 O\n0.147409 0.954017 0.041309 O\n0.801237 0.217555 0.768977 O\n0.282365 0.530401 0.888564 O\n0.072877 0.755276 0.093190 O\n0.932405 0.093399 0.095852 O\n0.270632 0.693468 0.695414 O\n0.735417 0.815053 0.866681 O\n0.766535 0.695844 0.195964 O\n0.927123 0.244724 0.906810 O\n0.986637 0.654001 0.805657 O\n0.257129 0.028426 0.333211 O\n0.123072 0.277514 0.667957 O\n0.293830 0.377639 0.079763 O\n0.526244 0.185970 0.885130 O\n0.750771 0.501896 0.250279 O\n0.890113 0.564792 0.524283 O\n0.759079 0.026332 0.832905 O\n0.706170 0.622361 0.920237 O\n0.041012 0.040176 0.575080 O\n0.774634 0.338256 0.445828 O\n0.459951 0.958845 0.924605 O\n0.404290 0.411949 0.216388 O\n0.647646 0.952896 0.540852 O\n0.574935 0.754302 0.592231 O\n0.717635 0.469599 0.111436 O\n0.425065 0.245698 0.407769 O\n0.767017 0.874210 0.012833 O\n0.013363 0.345999 0.194343 O\n0.798123 0.377350 0.579505 O\n0.228089 0.816913 0.367076 O\n0.852591 0.045983 0.958691 O\n0.201877 0.622650 0.420495 O\n0.000000 0.500000 0.000000 O\n0.067595 0.906601 0.904148 O\n0.635630 0.107866 0.359206 O\n0.974500 0.812172 0.614049 O\n0.095051 0.590939 0.283303 O\n0.389947 0.565013 0.023693 O\n0.025500 0.187828 0.385951 O\n0.233465 0.304156 0.804036 O\n0.271775 0.337138 0.945713 O\n0.771911 0.183087 0.632924 O\n0.136898 0.105903 0.859362 O\n0.232983 0.125790 0.987167 O\n0.728225 0.662862 0.054287 O\n0.109887 0.435208 0.475717 O\n0.240921 0.973668 0.167095 O\n0.700040 0.780043 0.730771 O\n0.540049 0.041155 0.075395 O\n0.473756 0.814030 0.114870 O\n0.876928 0.722486 0.332043 O\n0.958988 0.959824 0.424920 O\n0.249229 0.498104 0.749721 O\n0.299960 0.219957 0.269229 O\n0.514368 0.342171 0.693535 O\n0.566986 0.908153 0.403382 O\n0.217983 0.467381 0.611575 O\n0.610053 0.434987 0.976307 O\n0.377080 0.720346 0.832132 O\n0.364370 0.892134 0.640794 O\n0.622920 0.279654 0.167868 O\n0.742871 0.971574 0.666789 O\n0.433014 0.091847 0.596618 O\n0.352354 0.047104 0.459148 O\n0.264583 0.184947 0.133319 O\n0.266453 0.874212 0.512517 O\n0.500000 0.500000 0.500000 O\n0.733547 0.125788 0.487483 O\n0.485632 0.657829 0.306465 O\n0.904949 0.409061 0.716697 O\n0.225366 0.661744 0.554172 O\n0.729368 0.306532 0.304586 O\n0.198763 0.782445 0.231023 O\n0.863102 0.894097 0.140638 O\n0.595710 0.588051 0.783612 O\n",
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"volume": 1819.2040557304372,
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"formula_full": "K12 Nb28 O76",
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},
{
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