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{
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"results": [
{
"id": "mp-1235459",
"created_at": "2022-09-04T14:48:09.567137Z",
"structure_string": "Li1 Zn2 Ag1 W1 O6\n1.0\n2.624805 -3.451937 -3.787946\n0.087171 6.581015 0.213708\n0.180355 0.321199 7.495648\nLi Zn Ag W O\n1 2 1 1 6\ndirect\n0.960296 0.676823 0.412080 Li\n0.073992 0.461755 0.221421 Zn\n0.940298 0.439192 0.776770 Zn\n0.002085 0.119165 0.507090 Ag\n0.997141 0.960125 0.004599 W\n0.259794 0.055040 0.378373 O\n0.709523 0.848647 0.632766 O\n0.218580 0.366800 0.092546 O\n0.393820 0.748694 0.809859 O\n0.635574 0.238187 0.209756 O\n0.866920 0.600562 0.949128 O\n",
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"formula_full": "Li1 Zn2 Ag1 W1 O6",
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"spacegroup": 1
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{
"id": "mp-707226",
"created_at": "2022-09-04T14:48:03.904817Z",
"structure_string": "H32 Se8 N8 O20\n1.0\n7.211656 0.000000 0.000000\n0.000000 7.638631 0.000000\n0.000000 0.000000 13.227706\nH Se N O\n32 8 8 20\ndirect\n0.103657 0.610015 0.951761 H\n0.603657 0.889985 0.048239 H\n0.896343 0.110015 0.548239 H\n0.396343 0.389985 0.451761 H\n0.080989 0.633629 0.080450 H\n0.580989 0.866371 0.919550 H\n0.919011 0.133629 0.419550 H\n0.419011 0.366371 0.580450 H\n0.015458 0.793744 0.001667 H\n0.515458 0.706256 0.998333 H\n0.984542 0.293744 0.498333 H\n0.484542 0.206256 0.501667 H\n0.887474 0.603173 0.008062 H\n0.387474 0.896827 0.991938 H\n0.112526 0.103173 0.491938 H\n0.612526 0.396827 0.508062 H\n0.662744 0.299945 0.249249 H\n0.162744 0.200055 0.750751 H\n0.337256 0.799945 0.250751 H\n0.837256 0.700055 0.749249 H\n0.622674 0.512407 0.282410 H\n0.122674 0.987593 0.717590 H\n0.377326 0.012407 0.217590 H\n0.877326 0.487593 0.782410 H\n0.607747 0.447104 0.156736 H\n0.107747 0.052896 0.843264 H\n0.392253 0.947104 0.343264 H\n0.892253 0.552896 0.656736 H\n0.446223 0.385267 0.241693 H\n0.946223 0.114733 0.758307 H\n0.553777 0.885267 0.258307 H\n0.053777 0.614733 0.741693 H\n0.166694 0.204096 0.040480 Se\n0.666694 0.295904 0.959520 Se\n0.833306 0.704096 0.459520 Se\n0.333306 0.795904 0.540480 Se\n0.928099 0.006790 0.211128 Se\n0.428099 0.493210 0.788872 Se\n0.071901 0.506790 0.288872 Se\n0.571901 0.993210 0.711128 Se\n0.019562 0.658623 0.009694 N\n0.519562 0.841377 0.990306 N\n0.980438 0.158623 0.490306 N\n0.480438 0.341377 0.509694 N\n0.585441 0.411883 0.232054 N\n0.085441 0.088117 0.767946 N\n0.414559 0.911883 0.267946 N\n0.914559 0.588117 0.732054 N\n0.339531 0.172060 0.123841 O\n0.839531 0.327940 0.876159 O\n0.660469 0.672060 0.376159 O\n0.160469 0.827940 0.623841 O\n0.147657 0.008077 0.978752 O\n0.647657 0.491923 0.021248 O\n0.852343 0.508077 0.521248 O\n0.352343 0.991923 0.478752 O\n0.956200 0.201758 0.123160 O\n0.456200 0.298242 0.876840 O\n0.043800 0.701758 0.376840 O\n0.543800 0.798242 0.623160 O\n0.805821 0.115637 0.301122 O\n0.305821 0.384363 0.698878 O\n0.194179 0.615637 0.198878 O\n0.694179 0.884363 0.801122 O\n0.773019 0.885557 0.147674 O\n0.273019 0.614443 0.852326 O\n0.226981 0.385557 0.352326 O\n0.726981 0.114443 0.647674 O\n",
"nsites": 68,
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"elements": [
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"O"
],
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"density": 2.497554347825065,
"density_atomic": 0.09331980992145898,
"volume": 728.6770092784269,
"volume_molar": 6.4532287036036955,
"formula_full": "H32 Se8 N8 O20",
"formula_reduced": "H8Se2N2O5",
"formula_anonymous": "A2B2C5D8",
"energy": -364.37449214,
"energy_per_atom": -5.358448413823529,
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"updated_at": "2021-11-28T01:38:25.264000Z",
"spacegroup": 19
},
{
"id": "mp-1521929",
"created_at": "2022-09-04T14:48:13.625743Z",
"structure_string": "Na1 La1 Zr1 Ti1 O6\n1.0\n0.000000 -4.033476 -4.033476\n4.033476 0.000000 -4.033476\n4.033476 -4.033476 0.000000\nNa La Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Ti\n0.757887 0.242113 0.242113 O\n0.242113 0.757887 0.757887 O\n0.757887 0.242113 0.757887 O\n0.242113 0.757887 0.242113 O\n0.757887 0.757887 0.242113 O\n0.242113 0.242113 0.757887 O\n",
"nsites": 10,
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"elements": [
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"Zr",
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"O"
],
"chemical_system": "La-Na-O-Ti-Zr",
"density": 5.022872857264143,
"density_atomic": 0.07619589469036309,
"volume": 131.2406664510858,
"volume_molar": 7.903497668046484,
"formula_full": "Na1 La1 Zr1 Ti1 O6",
"formula_reduced": "NaLaZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -86.45480554,
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"updated_at": "2021-11-28T01:38:46.617000Z",
"spacegroup": 216
},
{
"id": "mp-1194576",
"created_at": "2022-09-04T14:48:04.184390Z",
"structure_string": "Rb12 Sb8 Br36\n1.0\n7.945635 0.000000 0.000000\n0.000000 14.000399 0.000000\n0.000000 13.923359 19.602681\nRb Sb Br\n12 8 36\ndirect\n0.484256 0.242316 0.234884 Rb\n0.015744 0.242316 0.734884 Rb\n0.515744 0.757684 0.765116 Rb\n0.984256 0.757684 0.265116 Rb\n0.502265 0.252466 0.574646 Rb\n0.997735 0.252466 0.074646 Rb\n0.497735 0.747534 0.425354 Rb\n0.002265 0.747534 0.925354 Rb\n0.512915 0.744102 0.096435 Rb\n0.987085 0.744102 0.596435 Rb\n0.487085 0.255898 0.903565 Rb\n0.012915 0.255898 0.403565 Rb\n0.505162 0.490363 0.342905 Sb\n0.994838 0.490363 0.842905 Sb\n0.494838 0.509637 0.657095 Sb\n0.005162 0.509637 0.157095 Sb\n0.500598 0.992134 0.844602 Sb\n0.999402 0.992134 0.344602 Sb\n0.499402 0.007866 0.155398 Sb\n0.000598 0.007866 0.655398 Sb\n0.935290 0.250258 0.252538 Br\n0.564710 0.250258 0.752538 Br\n0.064710 0.749742 0.747462 Br\n0.435290 0.749742 0.247462 Br\n0.959775 0.244453 0.579136 Br\n0.540225 0.244453 0.079136 Br\n0.040225 0.755547 0.420864 Br\n0.459775 0.755547 0.920864 Br\n0.050839 0.744103 0.078715 Br\n0.449161 0.744103 0.578715 Br\n0.949161 0.255897 0.921285 Br\n0.550839 0.255897 0.421285 Br\n0.206775 0.021066 0.562883 Br\n0.293225 0.021066 0.062883 Br\n0.793225 0.978934 0.437117 Br\n0.706775 0.978934 0.937117 Br\n0.209546 0.480431 0.077966 Br\n0.290454 0.480431 0.577966 Br\n0.790454 0.519569 0.922034 Br\n0.709546 0.519569 0.422034 Br\n0.223812 0.023383 0.898006 Br\n0.276188 0.023383 0.398006 Br\n0.776188 0.976617 0.101994 Br\n0.723812 0.976617 0.601994 Br\n0.229543 0.472708 0.414612 Br\n0.270457 0.472708 0.914612 Br\n0.770457 0.527292 0.585388 Br\n0.729543 0.527292 0.085388 Br\n0.201789 0.030416 0.224863 Br\n0.298211 0.030416 0.724863 Br\n0.798211 0.969584 0.775137 Br\n0.701789 0.969584 0.275137 Br\n0.191083 0.464160 0.744821 Br\n0.308917 0.464160 0.244821 Br\n0.808917 0.535840 0.255179 Br\n0.691083 0.535840 0.755179 Br\n",
"nsites": 56,
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"elements": [
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],
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"volume": 2180.6426220076405,
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"formula_full": "Rb12 Sb8 Br36",
"formula_reduced": "Rb3Sb2Br9",
"formula_anonymous": "A2B3C9",
"energy": -188.20799414,
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"spacegroup": 14
},
{
"id": "mp-1101151",
"created_at": "2022-09-04T14:48:04.226571Z",
"structure_string": "Na1 Ho1 O2\n1.0\n5.649261 -1.705187 0.000000\n5.649261 1.705187 0.000000\n5.134563 0.000000 2.908277\nNa Ho O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ho\n0.736867 0.736867 0.736867 O\n0.263133 0.263133 0.263133 O\n",
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],
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"formula_full": "Na1 Ho1 O2",
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"spacegroup": 166
},
{
"id": "mp-850188",
"created_at": "2022-09-04T14:48:13.839584Z",
"structure_string": "Li2 V2 O2 F8\n1.0\n1.810808 -5.107317 0.000000\n1.810808 5.107317 0.000000\n0.000000 0.000000 10.245645\nLi V O F\n2 2 2 8\ndirect\n0.883511 0.116489 0.561089 Li\n0.116489 0.883511 0.061089 Li\n0.809775 0.190225 0.251809 V\n0.190225 0.809775 0.751809 V\n0.699148 0.300852 0.738821 O\n0.300852 0.699148 0.238821 O\n0.677445 0.322555 0.116363 F\n0.692413 0.307587 0.382767 F\n0.944495 0.055505 0.131607 F\n0.935722 0.064278 0.378778 F\n0.064278 0.935722 0.878778 F\n0.055505 0.944495 0.631607 F\n0.307587 0.692413 0.882767 F\n0.322555 0.677445 0.616363 F\n",
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"density": 2.6264870063535044,
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"volume": 189.5110415768886,
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"formula_full": "Li2 V2 O2 F8",
"formula_reduced": "LiVOF4",
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"spacegroup": 36
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{
"id": "mp-1196918",
"created_at": "2022-09-04T14:48:09.406676Z",
"structure_string": "K8 Ta4 F28\n1.0\n5.872806 0.000000 0.000000\n0.000000 9.912888 0.000000\n0.000000 0.000000 11.888961\nK Ta F\n8 4 28\ndirect\n0.750000 0.128205 0.049186 K\n0.750000 0.628205 0.450814 K\n0.250000 0.871795 0.950814 K\n0.250000 0.371795 0.549186 K\n0.250000 0.463614 0.171659 K\n0.250000 0.963614 0.328341 K\n0.750000 0.536386 0.828341 K\n0.750000 0.036386 0.671659 K\n0.250000 0.242637 0.868434 Ta\n0.250000 0.742637 0.631566 Ta\n0.750000 0.757363 0.131566 Ta\n0.750000 0.257363 0.368434 Ta\n0.031189 0.360731 0.947008 F\n0.468811 0.860731 0.552992 F\n0.531189 0.639269 0.052992 F\n0.968811 0.139269 0.447008 F\n0.968811 0.639269 0.052992 F\n0.531189 0.139269 0.447008 F\n0.468811 0.360731 0.947008 F\n0.031189 0.860731 0.552992 F\n0.030836 0.090884 0.853156 F\n0.469164 0.590884 0.646844 F\n0.530836 0.909116 0.146844 F\n0.969164 0.409116 0.353156 F\n0.969164 0.909116 0.146844 F\n0.530836 0.409116 0.353156 F\n0.469164 0.090884 0.853156 F\n0.030836 0.590884 0.646844 F\n0.045382 0.300785 0.745829 F\n0.454618 0.800785 0.754171 F\n0.545382 0.699215 0.254171 F\n0.954618 0.199215 0.245829 F\n0.954618 0.699215 0.254171 F\n0.545382 0.199215 0.245829 F\n0.454618 0.300785 0.745829 F\n0.045382 0.800785 0.754171 F\n0.250000 0.162014 0.022506 F\n0.250000 0.662014 0.477494 F\n0.750000 0.837986 0.977494 F\n0.750000 0.337986 0.522506 F\n",
"nsites": 40,
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"density": 3.7631632519289653,
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"volume": 692.1333190807453,
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"formula_full": "K8 Ta4 F28",
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{
"id": "mp-554826",
"created_at": "2022-09-04T14:48:04.424527Z",
"structure_string": "Pr6 Si4 Cl2 O16\n1.0\n3.249753 7.205759 0.000000\n-3.249753 7.205759 0.000000\n0.000000 1.254793 8.785310\nPr Si Cl O\n6 4 2 16\ndirect\n0.710057 0.919704 0.171100 Pr\n0.919704 0.710057 0.671100 Pr\n0.573701 0.426299 0.750000 Pr\n0.289943 0.080296 0.828900 Pr\n0.080296 0.289943 0.328900 Pr\n0.426299 0.573701 0.250000 Pr\n0.396525 0.287601 0.525260 Si\n0.603475 0.712399 0.474740 Si\n0.712399 0.603475 0.974740 Si\n0.287601 0.396525 0.025260 Si\n0.024402 0.975598 0.750000 Cl\n0.975598 0.024402 0.250000 Cl\n0.767958 0.541076 0.154634 O\n0.232042 0.458924 0.845366 O\n0.704179 0.817411 0.918719 O\n0.548680 0.295732 0.031843 O\n0.182589 0.295821 0.581281 O\n0.541076 0.767958 0.654634 O\n0.595681 0.118559 0.644411 O\n0.295821 0.182589 0.081281 O\n0.817411 0.704179 0.418719 O\n0.404319 0.881441 0.355589 O\n0.458924 0.232042 0.345366 O\n0.704268 0.451320 0.468157 O\n0.118559 0.595681 0.144411 O\n0.881441 0.404319 0.855589 O\n0.295732 0.548680 0.531843 O\n0.451320 0.704268 0.968157 O\n",
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"formula_full": "Pr6 Si4 Cl2 O16",
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{
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{
"id": "mp-753654",
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"structure_string": "Li1 Sn1 P1 O4\n1.0\n-2.632791 2.632791 3.843423\n2.632791 -2.632791 3.843423\n2.632791 2.632791 -3.843423\nLi Sn P O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Sn\n0.250000 0.750000 0.500000 P\n0.341558 0.769938 0.839599 O\n0.498041 0.658442 0.428381 O\n0.930339 0.501959 0.160401 O\n0.230062 0.069661 0.571619 O\n",
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{
"id": "mp-759587",
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"structure_string": "Li2 Sb2 P8 O24\n1.0\n5.998386 3.924475 0.000000\n-5.998386 3.924475 0.000000\n0.000000 1.414191 10.143189\nLi Sb P O\n2 2 8 24\ndirect\n0.320808 0.679192 0.750000 Li\n0.679192 0.320808 0.250000 Li\n0.607248 0.392752 0.750000 Sb\n0.392752 0.607248 0.250000 Sb\n0.153157 0.780817 0.011067 P\n0.780817 0.153157 0.511067 P\n0.740222 0.787886 0.942160 P\n0.212114 0.259778 0.557840 P\n0.787886 0.740222 0.442160 P\n0.259778 0.212114 0.057840 P\n0.219183 0.846843 0.488933 P\n0.846843 0.219183 0.988933 P\n0.313584 0.807712 0.900919 O\n0.604260 0.083909 0.618145 O\n0.657401 0.683115 0.821838 O\n0.807712 0.313584 0.400919 O\n0.379811 0.307724 0.924843 O\n0.083909 0.604260 0.118145 O\n0.191083 0.031419 0.558210 O\n0.767772 0.016915 0.908589 O\n0.983085 0.232228 0.591411 O\n0.968581 0.808917 0.941790 O\n0.683115 0.657401 0.321838 O\n0.692276 0.620189 0.575157 O\n0.307724 0.379811 0.424843 O\n0.316885 0.342599 0.678162 O\n0.031419 0.191083 0.058210 O\n0.016915 0.767772 0.408589 O\n0.232228 0.983085 0.091411 O\n0.808917 0.968581 0.441790 O\n0.916091 0.395740 0.881855 O\n0.620189 0.692276 0.075157 O\n0.192288 0.686416 0.599081 O\n0.342599 0.316885 0.178162 O\n0.395740 0.916091 0.381855 O\n0.686416 0.192288 0.099081 O\n",
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{
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]
}