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{
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"results": [
{
"id": "mp-1234188",
"created_at": "2022-09-04T14:45:13.729208Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.319915 -0.239640 5.993528\n4.114413 5.022501 0.404785\n-1.681585 0.296859 8.386018\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.997570 0.504065 0.486852 Rb\n0.522071 0.361292 0.505040 Rb\n0.382817 0.947223 0.558157 Mg\n0.240009 0.998317 0.002033 Cu\n0.245925 0.492656 0.006581 Cu\n0.783062 0.979877 0.967446 Cu\n0.763065 0.490889 0.023589 Cu\n0.053938 0.439551 0.972961 H\n0.306190 0.702088 0.177083 H\n0.537488 0.458841 0.979386 H\n0.709783 0.326020 0.804372 H\n0.825799 0.730724 0.163045 H\n0.432703 0.079046 0.257513 S\n0.090639 0.940816 0.735000 S\n0.927382 0.067678 0.272257 S\n0.563174 0.904063 0.721187 S\n0.037001 0.148516 0.224234 O\n0.027356 0.776160 0.218033 O\n0.330614 0.136200 0.170730 O\n0.324818 0.231299 0.452772 O\n0.173267 0.315449 0.935522 O\n0.348017 0.648217 0.049378 O\n0.230859 0.862671 0.557987 O\n0.542672 0.149857 0.184017 O\n0.163998 0.825044 0.851359 O\n0.479711 0.179560 0.809412 O\n0.524201 0.798477 0.258714 O\n0.821623 0.172899 0.182384 O\n0.439903 0.842280 0.762185 O\n0.828110 0.167660 0.464666 O\n0.664176 0.342327 0.930223 O\n0.853760 0.670518 0.040225 O\n0.621009 0.861870 0.526661 O\n0.688813 0.731896 0.770110 O\n0.982197 0.228745 0.796751 O\n0.999081 0.846581 0.717288 O\n",
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"elements": [
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"Mg",
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"H",
"S",
"O"
],
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"density": 3.27436368599096,
"density_atomic": 0.07863772819293997,
"volume": 457.7955242002025,
"volume_molar": 7.658080794532239,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -211.31819546,
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"energy_uncorrected": -197.57819546,
"band_gap": 0.0624,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:55.619000Z",
"spacegroup": 1
},
{
"id": "mp-776043",
"created_at": "2022-09-04T14:45:12.083140Z",
"structure_string": "Na1 Li3 Ti2 Cr2 P6 O24\n1.0\n7.808131 -4.238135 0.000000\n7.808131 4.238135 0.000000\n5.507736 0.000000 6.970907\nNa Li Ti Cr P O\n1 3 2 2 6 24\ndirect\n0.005777 0.005777 0.005777 Na\n0.275045 0.906098 0.653012 Li\n0.653012 0.275045 0.906098 Li\n0.906098 0.653012 0.275045 Li\n0.358434 0.358434 0.358434 Ti\n0.144225 0.144225 0.144225 Ti\n0.854391 0.854391 0.854391 Cr\n0.649674 0.649674 0.649674 Cr\n0.246108 0.538396 0.968988 P\n0.033651 0.754378 0.460079 P\n0.460079 0.033651 0.754378 P\n0.538396 0.968988 0.246108 P\n0.968988 0.246108 0.538396 P\n0.754378 0.460079 0.033651 P\n0.464312 0.850364 0.765860 O\n0.765860 0.464312 0.850364 O\n0.190289 0.383820 0.000975 O\n0.114391 0.745874 0.883385 O\n0.850364 0.765860 0.464312 O\n0.259256 0.108082 0.897997 O\n0.004271 0.800757 0.616639 O\n0.454562 0.511560 0.827144 O\n0.186526 0.548901 0.470612 O\n0.616639 0.004271 0.800757 O\n0.108082 0.897997 0.259256 O\n0.470612 0.186526 0.548901 O\n0.511560 0.827144 0.454562 O\n0.883385 0.114391 0.745874 O\n0.383820 0.000975 0.190289 O\n0.827144 0.454562 0.511560 O\n0.548901 0.470612 0.186526 O\n0.000975 0.190289 0.383820 O\n0.745874 0.883385 0.114391 O\n0.168452 0.210217 0.523184 O\n0.897997 0.259256 0.108082 O\n0.800757 0.616639 0.004271 O\n0.210217 0.523184 0.168452 O\n0.523184 0.168452 0.210217 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
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"Li",
"Ti",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Na-O-P-Ti",
"density": 2.927484195549238,
"density_atomic": 0.08236494915587703,
"volume": 461.36129979373106,
"volume_molar": 7.311533390985282,
"formula_full": "Na1 Li3 Ti2 Cr2 P6 O24",
"formula_reduced": "NaLi3Ti2Cr2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -300.39978696,
"energy_per_atom": -7.905257551578947,
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"is_stable": null,
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"energy_uncorrected": -279.91378696,
"band_gap": 2.6201,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:54.136000Z",
"spacegroup": 146
},
{
"id": "mp-1235744",
"created_at": "2022-09-04T14:45:00.462212Z",
"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.974711 0.000000 0.000000\n0.000000 3.959684 0.000000\n0.000000 0.000000 12.996872\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.500000 0.500000 0.108776 Ba\n0.500000 0.500000 0.793433 Ba\n0.000000 0.500000 0.268524 Li\n0.500000 0.500000 0.510660 Sm\n0.000000 0.000000 0.976988 Co\n0.000000 0.000000 0.399401 Cu\n0.000000 0.000000 0.635066 Cu\n0.500000 0.000000 0.398251 O\n0.500000 0.000000 0.629206 O\n0.000000 0.000000 0.130499 O\n0.000000 0.000000 0.839045 O\n0.000000 0.500000 0.404610 O\n0.000000 0.500000 0.628711 O\n0.000000 0.500000 0.982386 O\n",
"nsites": 14,
"nelements": 6,
"elements": [
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"Li",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Li-O-Sm",
"density": 5.925878584430997,
"density_atomic": 0.06844206563836895,
"volume": 204.55256382781545,
"volume_molar": 8.79888808707135,
"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
"formula_reduced": "Ba2LiSmCoCu2O7",
"formula_anonymous": "ABCD2E2F7",
"energy": -88.89396430000001,
"energy_per_atom": -6.3495688785714295,
"energy_above_hull": null,
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"energy_uncorrected": -82.4469643,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.676000Z",
"spacegroup": 25
},
{
"id": "mp-556641",
"created_at": "2022-09-04T14:45:13.703774Z",
"structure_string": "Na16 Li8 Al8 P16 H16 O72\n1.0\n7.031867 0.000000 0.000000\n0.000000 14.208609 0.000000\n0.000000 0.000000 14.247314\nNa Li Al P H O\n16 8 8 16 16 72\ndirect\n0.958733 0.000000 0.250000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.250000 0.753593 Na\n0.500000 0.000000 0.500000 Na\n0.041267 0.500000 0.250000 Na\n0.000000 0.750000 0.246407 Na\n0.041267 0.000000 0.750000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.250000 0.479287 Na\n0.500000 0.750000 0.020713 Na\n0.500000 0.750000 0.520713 Na\n0.000000 0.750000 0.746407 Na\n0.000000 0.250000 0.253593 Na\n0.500000 0.500000 0.500000 Na\n0.958733 0.500000 0.750000 Na\n0.500000 0.250000 0.979287 Na\n0.260037 0.125788 0.125824 Li\n0.260037 0.874212 0.374176 Li\n0.260037 0.374212 0.625824 Li\n0.739963 0.874212 0.874176 Li\n0.739963 0.125788 0.625824 Li\n0.260037 0.625788 0.874176 Li\n0.739963 0.625788 0.374176 Li\n0.739963 0.374212 0.125824 Li\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.250000 0.498902 Al\n0.000000 0.750000 0.501098 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.250000 0.998902 Al\n0.000000 0.750000 0.001098 Al\n0.000000 0.000000 0.500000 Al\n0.278110 0.870316 0.868092 P\n0.261111 0.379056 0.856488 P\n0.721890 0.370316 0.631908 P\n0.721890 0.870316 0.368092 P\n0.261111 0.879056 0.143512 P\n0.738889 0.879056 0.643512 P\n0.261111 0.120944 0.356488 P\n0.721890 0.629684 0.868092 P\n0.278110 0.370316 0.131908 P\n0.721890 0.129684 0.131908 P\n0.738889 0.120944 0.856488 P\n0.278110 0.629684 0.368092 P\n0.278110 0.129684 0.631908 P\n0.738889 0.379056 0.356488 P\n0.261111 0.620944 0.643512 P\n0.738889 0.620944 0.143512 P\n0.589444 0.126432 0.296784 H\n0.410556 0.126432 0.796784 H\n0.199331 0.125393 0.940279 H\n0.800669 0.125393 0.440279 H\n0.800669 0.625393 0.559721 H\n0.800669 0.874607 0.059721 H\n0.410556 0.373568 0.296784 H\n0.410556 0.626432 0.203216 H\n0.199331 0.374607 0.440279 H\n0.589444 0.626432 0.703216 H\n0.410556 0.873568 0.703216 H\n0.589444 0.373568 0.796784 H\n0.199331 0.874607 0.559721 H\n0.589444 0.873568 0.203216 H\n0.800669 0.374607 0.940279 H\n0.199331 0.625393 0.059721 H\n0.194704 0.469071 0.910354 O\n0.837858 0.458492 0.599408 O\n0.479179 0.628589 0.408312 O\n0.886584 0.124734 0.494196 O\n0.171589 0.279707 0.098675 O\n0.828411 0.220293 0.098675 O\n0.515914 0.876709 0.637001 O\n0.185054 0.211134 0.407194 O\n0.805296 0.030929 0.910354 O\n0.484086 0.623291 0.637001 O\n0.275128 0.629528 0.258675 O\n0.162142 0.458492 0.099408 O\n0.484086 0.876709 0.137001 O\n0.515914 0.623291 0.137001 O\n0.814946 0.711134 0.092806 O\n0.162142 0.958492 0.900592 O\n0.808845 0.118964 0.755338 O\n0.185054 0.711134 0.592806 O\n0.886584 0.875266 0.005804 O\n0.484086 0.376709 0.862999 O\n0.479179 0.871411 0.908312 O\n0.191155 0.381036 0.755338 O\n0.171589 0.720293 0.401325 O\n0.520821 0.871411 0.408312 O\n0.886584 0.624734 0.505804 O\n0.808845 0.381036 0.255338 O\n0.520821 0.128589 0.091688 O\n0.113416 0.375266 0.494196 O\n0.275128 0.870472 0.758675 O\n0.194704 0.530929 0.589646 O\n0.805296 0.969071 0.589646 O\n0.828411 0.279707 0.598675 O\n0.113416 0.124734 0.994196 O\n0.520821 0.628589 0.908312 O\n0.828411 0.720293 0.901325 O\n0.837858 0.958492 0.400592 O\n0.724872 0.629528 0.758675 O\n0.724872 0.129528 0.241325 O\n0.479179 0.128589 0.591688 O\n0.479179 0.371411 0.091688 O\n0.837858 0.041508 0.099408 O\n0.515914 0.123291 0.862999 O\n0.194704 0.030929 0.410354 O\n0.275128 0.129528 0.741325 O\n0.275128 0.370472 0.241325 O\n0.484086 0.123291 0.362999 O\n0.113416 0.624734 0.005804 O\n0.162142 0.041508 0.599408 O\n0.837858 0.541508 0.900592 O\n0.808845 0.881036 0.744662 O\n0.886584 0.375266 0.994196 O\n0.515914 0.376709 0.362999 O\n0.194704 0.969071 0.089646 O\n0.185054 0.788866 0.092806 O\n0.724872 0.870472 0.258675 O\n0.828411 0.779707 0.401325 O\n0.185054 0.288866 0.907194 O\n0.724872 0.370472 0.741325 O\n0.113416 0.875266 0.505804 O\n0.814946 0.788866 0.592806 O\n0.805296 0.469071 0.410354 O\n0.171589 0.779707 0.901325 O\n0.814946 0.211134 0.907194 O\n0.191155 0.618964 0.744662 O\n0.191155 0.881036 0.244662 O\n0.805296 0.530929 0.089646 O\n0.814946 0.288866 0.407194 O\n0.171589 0.220293 0.598675 O\n0.162142 0.541508 0.400592 O\n0.191155 0.118964 0.255338 O\n0.520821 0.371411 0.591688 O\n0.808845 0.618964 0.244662 O\n",
"nsites": 136,
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"elements": [
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"Al",
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"H",
"O"
],
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"density": 2.6863668575260817,
"density_atomic": 0.09553966215813492,
"volume": 1423.4925781388688,
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"formula_full": "Na16 Li8 Al8 P16 H16 O72",
"formula_reduced": "Na2LiAlP2H2O9",
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"energy": -913.15360046,
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"updated_at": "2021-11-28T01:36:57.406000Z",
"spacegroup": 54
},
{
"id": "mp-1232990",
"created_at": "2022-09-04T14:45:13.468395Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.029052 3.318053 -1.780177\n4.578368 -4.415687 -2.468214\n0.493659 -0.827690 -7.978234\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.437928 0.534826 0.519817 K\n0.191175 0.195139 0.041899 Li\n0.942915 0.551750 0.043742 Ni\n0.541119 0.908977 0.989895 Ni\n0.696196 0.698585 0.782828 H\n0.285585 0.324231 0.234983 H\n0.446927 0.508467 0.019729 H\n0.882441 0.917864 0.282904 Se\n0.113105 0.055234 0.713663 Se\n0.810038 0.764868 0.523944 O\n0.230701 0.200540 0.481571 O\n0.219534 0.875335 0.220834 O\n0.849745 0.218954 0.196763 O\n0.800752 0.132353 0.779733 O\n0.161118 0.779964 0.782946 O\n0.643443 0.651596 0.924313 O\n0.290944 0.405746 0.094384 O\n0.774873 0.747570 0.172488 O\n0.279225 0.125766 0.824563 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 3.169900432936717,
"density_atomic": 0.07488215587354427,
"volume": 253.73201102924799,
"volume_molar": 8.042157293347389,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
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"energy": -105.55303216,
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"spacegroup": 1
},
{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 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