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{
"id": "mp-752797",
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"structure_string": "Co6 O1 F11\n1.0\n3.395045 4.588472 0.000000\n-3.395045 4.588472 0.000000\n0.000000 2.644072 6.921744\nCo O F\n6 1 11\ndirect\n0.332917 0.332917 0.165622 Co\n0.348410 0.348410 0.669287 Co\n0.664291 0.664291 0.342810 Co\n0.659343 0.659343 0.821456 Co\n0.002023 0.002023 0.501501 Co\n0.997386 0.997386 0.996986 Co\n0.558571 0.558571 0.637970 O\n0.640128 0.026724 0.669961 F\n0.968626 0.362512 0.330880 F\n0.428694 0.428694 0.372079 F\n0.114504 0.114504 0.697134 F\n0.762066 0.762066 0.034307 F\n0.234483 0.234483 0.960147 F\n0.898090 0.898090 0.297124 F\n0.026724 0.640128 0.669961 F\n0.362512 0.968626 0.330880 F\n0.699397 0.301834 0.000948 F\n0.301834 0.699397 0.000948 F\n",
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{
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"structure_string": "Ga1 Co1\n1.0\n2.887207 0.000000 0.000000\n0.000000 2.887207 0.000000\n0.000000 0.000000 2.887207\nGa Co\n1 1\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Co\n",
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"elements": [
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"updated_at": "2021-11-28T01:35:14.441000Z",
"spacegroup": 221
},
{
"id": "mp-1185107",
"created_at": "2022-09-04T14:41:09.911449Z",
"structure_string": "K1 Rb3\n1.0\n0.000000 5.581264 5.581264\n5.581264 0.000000 5.581264\n5.581264 5.581264 0.000000\nK Rb\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n",
"nsites": 4,
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"elements": [
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"chemical_system": "K-Rb",
"density": 1.4111766722293548,
"density_atomic": 0.01150356097488494,
"volume": 347.71841595250106,
"volume_molar": 52.35023114275477,
"formula_full": "K1 Rb3",
"formula_reduced": "KRb3",
"formula_anonymous": "AB3",
"energy": -3.98055708,
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"updated_at": "2021-11-28T01:35:15.823000Z",
"spacegroup": 225
},
{
"id": "mp-5285",
"created_at": "2022-09-04T14:41:09.898990Z",
"structure_string": "Sr4 S4 O16\n1.0\n5.456184 0.000000 0.000000\n0.000000 6.966757 0.000000\n0.000000 0.000000 8.453265\nSr S O\n4 4 16\ndirect\n0.250000 0.342878 0.684668 Sr\n0.750000 0.657122 0.315332 Sr\n0.750000 0.842878 0.815332 Sr\n0.250000 0.157122 0.184668 Sr\n0.750000 0.316967 0.939026 S\n0.250000 0.683033 0.060974 S\n0.250000 0.816967 0.560974 S\n0.750000 0.183033 0.439026 S\n0.472814 0.808756 0.076872 O\n0.972814 0.191244 0.923128 O\n0.527186 0.308756 0.423128 O\n0.027186 0.691244 0.576872 O\n0.527186 0.191244 0.923128 O\n0.027186 0.808756 0.076872 O\n0.472814 0.691244 0.576872 O\n0.972814 0.308756 0.423128 O\n0.750000 0.091599 0.596046 O\n0.250000 0.908401 0.403954 O\n0.250000 0.591599 0.903954 O\n0.750000 0.408401 0.096046 O\n0.750000 0.040404 0.308138 O\n0.250000 0.959596 0.691862 O\n0.250000 0.540404 0.191862 O\n0.750000 0.459596 0.808138 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"chemical_system": "O-S-Sr",
"density": 3.7969331665948847,
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"volume": 321.32473211604946,
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"formula_full": "Sr4 S4 O16",
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"updated_at": "2021-11-28T01:35:11.435000Z",
"spacegroup": 62
},
{
"id": "mp-1227156",
"created_at": "2022-09-04T14:41:09.899768Z",
"structure_string": "Ca2 Tb2 Mn4 O12\n1.0\n5.372771 0.000000 0.000000\n0.000000 5.553891 0.000000\n0.000000 0.000000 7.585516\nCa Tb Mn O\n2 2 4 12\ndirect\n0.489791 0.199165 0.500000 Ca\n0.989791 0.800835 0.000000 Ca\n0.015558 0.689327 0.500000 Tb\n0.515558 0.310673 0.000000 Tb\n0.000434 0.246326 0.750024 Mn\n0.500434 0.753674 0.250024 Mn\n0.000434 0.246326 0.249976 Mn\n0.500434 0.753674 0.749976 Mn\n0.198803 0.949460 0.701560 O\n0.291480 0.459503 0.296204 O\n0.791480 0.540497 0.203796 O\n0.698803 0.050540 0.798440 O\n0.791480 0.540497 0.796204 O\n0.698803 0.050540 0.201560 O\n0.198803 0.949460 0.298440 O\n0.291480 0.459503 0.703796 O\n0.597827 0.774672 0.500000 O\n0.915391 0.280047 0.500000 O\n0.415391 0.719953 0.000000 O\n0.097827 0.225328 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Tb",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Tb",
"density": 5.94046093182885,
"density_atomic": 0.08835867292826594,
"volume": 226.35016277617723,
"volume_molar": 6.815562706435259,
"formula_full": "Ca2 Tb2 Mn4 O12",
"formula_reduced": "CaTbMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -164.97002037,
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"updated_at": "2021-11-28T01:35:23.848000Z",
"spacegroup": 31
},
{
"id": "mp-11417",
"created_at": "2022-09-04T14:41:09.912549Z",
"structure_string": "Tb2 Ga2\n1.0\n2.177883 -5.481210 0.000000\n2.177883 5.481210 0.000000\n0.000000 0.000000 4.094672\nTb Ga\n2 2\ndirect\n0.860627 0.139373 0.750000 Tb\n0.139373 0.860627 0.250000 Tb\n0.575629 0.424371 0.750000 Ga\n0.424371 0.575629 0.250000 Ga\n",
"nsites": 4,
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"elements": [
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"density": 7.767603775336871,
"density_atomic": 0.0409166331785481,
"volume": 97.75975414558626,
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"formula_full": "Tb2 Ga2",
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"updated_at": "2021-11-28T01:35:09.118000Z",
"spacegroup": 63
},
{
"id": "mp-1173985",
"created_at": "2022-09-04T14:41:09.913191Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.874807 -0.176082 0.983549\n2.367861 7.121477 -2.121130\n-0.165059 -0.242310 5.138525\nLi Mn Co O\n6 2 2 10\ndirect\n0.300000 0.900000 0.400000 Li\n0.696757 0.111740 0.600807 Li\n0.091123 0.309149 0.814023 Li\n0.508877 0.490851 0.985977 Li\n0.903243 0.688260 0.199193 Li\n0.800000 0.400000 0.400000 Li\n0.998723 0.002328 0.001389 Mn\n0.601277 0.797672 0.798611 Mn\n0.393139 0.213079 0.211852 Co\n0.206861 0.586921 0.588148 Co\n0.256687 0.765164 0.987590 O\n0.667170 0.946432 0.167592 O\n0.064438 0.136343 0.357606 O\n0.429095 0.348881 0.592110 O\n0.845577 0.571867 0.799486 O\n0.343313 0.034836 0.812410 O\n0.754423 0.228133 0.000514 O\n0.170905 0.451119 0.207890 O\n0.535562 0.663657 0.442394 O\n0.932830 0.853568 0.632408 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
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"density": 3.993197857222745,
"density_atomic": 0.11201015741040991,
"volume": 178.55523518924414,
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"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.33156425,
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{
"id": "mp-1097106",
"created_at": "2022-09-04T14:41:09.914421Z",
"structure_string": "Ti2 Mo1 Os1\n1.0\n-4.492924 5.303147 7.629800\n4.492924 -5.303147 7.629800\n4.492924 5.303147 -7.629800\nTi Mo Os\n2 1 1\ndirect\n0.000000 0.255074 0.255074 Ti\n0.000000 0.744926 0.744926 Ti\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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"formula_full": "Ti2 Mo1 Os1",
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{
"id": "mp-1516679",
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"structure_string": "Na1 Nd1 Hf4 O12\n1.0\n0.000000 -4.038371 -4.020675\n0.000000 -4.038371 4.020675\n-8.240573 0.000000 0.000000\nNa Nd Hf O\n1 1 4 12\ndirect\n0.509363 0.490637 0.500000 Na\n0.982028 0.017972 -0.000000 Nd\n0.492428 0.994893 0.260846 Hf\n0.492428 0.994893 0.739154 Hf\n0.005107 0.507572 0.739154 Hf\n0.005107 0.507572 0.260846 Hf\n0.208603 0.210318 0.218528 O\n0.789682 0.791397 0.218528 O\n0.789682 0.791397 0.781473 O\n0.208603 0.210318 0.781473 O\n0.296817 0.703183 0.289592 O\n0.746146 0.253854 0.197941 O\n0.746146 0.253854 0.802059 O\n0.296817 0.703183 0.710408 O\n0.438258 0.965860 0.000000 O\n0.517302 0.061856 0.500000 O\n0.034140 0.561742 0.000000 O\n0.938144 0.482698 0.500000 O\n",
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{
"id": "mp-1209742",
"created_at": "2022-09-04T14:41:09.931054Z",
"structure_string": "Pr4 Mg2 Pt2 O12\n1.0\n5.770036 0.000000 0.000000\n0.000000 5.547865 0.000000\n0.000000 5.521520 7.931995\nPr Mg Pt O\n4 2 2 12\ndirect\n0.441094 0.235035 0.749525 Pr\n0.558906 0.764965 0.250475 Pr\n0.941094 0.764965 0.750475 Pr\n0.058906 0.235035 0.249525 Pr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.029724 0.343702 0.751939 O\n0.970276 0.656298 0.248061 O\n0.529724 0.656298 0.748061 O\n0.470276 0.343702 0.251939 O\n0.706231 0.853922 0.948496 O\n0.293769 0.146078 0.051504 O\n0.206231 0.146078 0.551504 O\n0.793769 0.853922 0.448496 O\n0.202119 0.752648 0.950286 O\n0.797881 0.247352 0.049714 O\n0.702119 0.247352 0.549714 O\n0.297881 0.752648 0.450286 O\n",
"nsites": 20,
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{
"id": "mp-1147614",
"created_at": "2022-09-04T14:41:10.028807Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.349765 0.000000 0.000000\n-0.015863 11.605413 0.000000\n-0.015658 -0.016837 23.109926\nLi Zn P S\n24 12 16 64\ndirect\n0.257754 0.503344 0.877361 Li\n0.249694 0.993829 0.872467 Li\n0.748812 0.242468 0.752809 Li\n0.755226 0.258324 0.996115 Li\n0.493980 0.502082 0.250344 Li\n0.495080 0.002328 0.251827 Li\n0.498666 0.500121 0.499610 Li\n0.494584 0.997970 0.498742 Li\n0.997206 0.249845 0.374935 Li\n0.998862 0.750232 0.374672 Li\n0.503050 0.502124 0.747896 Li\n0.497302 0.995588 0.748902 Li\n0.001623 0.248254 0.622767 Li\n0.996767 0.749605 0.624213 Li\n0.505428 0.503798 0.999708 Li\n0.007719 0.251384 0.875173 Li\n0.987602 0.750612 0.874986 Li\n0.001846 0.250506 0.127712 Li\n0.996851 0.749549 0.124776 Li\n0.517725 0.751296 0.874329 Li\n0.497593 0.250777 0.875673 Li\n0.997135 0.996943 0.749209 Li\n0.007076 0.501449 0.002669 Li\n0.000029 0.997257 0.000384 Li\n0.502576 0.998385 0.001865 Zn\n0.503999 0.748798 0.124408 Zn\n0.490749 0.252135 0.127164 Zn\n0.500789 0.749755 0.374831 Zn\n0.502076 0.250246 0.375133 Zn\n0.000329 0.500036 0.250329 Zn\n0.999214 0.000410 0.249369 Zn\n0.500212 0.750892 0.626133 Zn\n0.493116 0.248227 0.623081 Zn\n0.001256 0.500548 0.499560 Zn\n0.000432 0.999766 0.499758 Zn\n0.001016 0.500318 0.749876 Zn\n0.249169 0.751000 0.249521 P\n0.248642 0.250350 0.250647 P\n0.249972 0.749379 0.500019 P\n0.249108 0.250184 0.499312 P\n0.749994 0.500209 0.375062 P\n0.750156 0.000040 0.374834 P\n0.249591 0.751956 0.748127 P\n0.250326 0.255928 0.751923 P\n0.752291 0.499004 0.625126 P\n0.745630 0.005647 0.623904 P\n0.251959 0.748454 0.996975 P\n0.249785 0.244636 0.002240 P\n0.752123 0.498752 0.874275 P\n0.750452 0.010290 0.876476 P\n0.746631 0.493672 0.126194 P\n0.751278 0.992446 0.125528 P\n0.139540 0.648823 0.052338 S\n0.129536 0.143584 0.053955 S\n0.135629 0.639273 0.301858 S\n0.132713 0.139265 0.302232 S\n0.628878 0.386816 0.179533 S\n0.625212 0.891989 0.178139 S\n0.135800 0.637916 0.552144 S\n0.138015 0.137373 0.551601 S\n0.636353 0.388802 0.427423 S\n0.635869 0.888598 0.426904 S\n0.131904 0.639925 0.802358 S\n0.132710 0.144245 0.802153 S\n0.631708 0.386098 0.676118 S\n0.636277 0.891688 0.676483 S\n0.631964 0.391585 0.926824 S\n0.632848 0.902498 0.930214 S\n0.364411 0.353368 0.306418 S\n0.363351 0.853951 0.306098 S\n0.360644 0.355911 0.555366 S\n0.364965 0.852786 0.555777 S\n0.864748 0.103861 0.430686 S\n0.864042 0.604542 0.430942 S\n0.372329 0.360779 0.803772 S\n0.369505 0.851375 0.803630 S\n0.865720 0.107720 0.678003 S\n0.862733 0.603466 0.681354 S\n0.376290 0.351645 0.052513 S\n0.371521 0.857086 0.053247 S\n0.872033 0.114418 0.929697 S\n0.879383 0.595658 0.925931 S\n0.859670 0.102850 0.180222 S\n0.863471 0.599274 0.180645 S\n0.134698 0.862285 0.197496 S\n0.137803 0.363091 0.198397 S\n0.135580 0.860808 0.447935 S\n0.133753 0.360812 0.447310 S\n0.635706 0.611201 0.322786 S\n0.636705 0.112197 0.322839 S\n0.128715 0.854004 0.697206 S\n0.129651 0.358932 0.697774 S\n0.633812 0.608584 0.574091 S\n0.626944 0.111596 0.570620 S\n0.134481 0.857037 0.945413 S\n0.139577 0.354527 0.948403 S\n0.633542 0.600670 0.821915 S\n0.623096 0.108866 0.822646 S\n0.637032 0.607718 0.073726 S\n0.629918 0.109914 0.073283 S\n0.362541 0.647505 0.193279 S\n0.359650 0.144249 0.194726 S\n0.364016 0.645764 0.443898 S\n0.364076 0.146901 0.443553 S\n0.864422 0.396155 0.319484 S\n0.863905 0.896275 0.318819 S\n0.368486 0.645219 0.695056 S\n0.367673 0.150865 0.697056 S\n0.865520 0.395605 0.569099 S\n0.862546 0.900539 0.569337 S\n0.378527 0.647183 0.945206 S\n0.372135 0.137124 0.948241 S\n0.872835 0.389580 0.818898 S\n0.866783 0.903352 0.825534 S\n0.866962 0.391921 0.072262 S\n0.858666 0.891190 0.070186 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.317191934591673,
"density_atomic": 0.04625920223395496,
"volume": 2507.6091760798727,
"volume_molar": 13.018254680535016,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.2248617299999,
"energy_per_atom": -4.562283290775861,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.0328617299999,
"band_gap": 2.6735999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.982000Z",
"spacegroup": 1
},
{
"id": "mp-861891",
"created_at": "2022-09-04T14:41:10.052372Z",
"structure_string": "Se2 Br4\n1.0\n8.183695 0.000000 0.000000\n0.000000 8.183695 0.000000\n0.000000 0.000000 3.672546\nSe Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.337993 0.337993 0.000000 Br\n0.662007 0.662007 0.000000 Br\n0.162007 0.837993 0.500000 Br\n0.837993 0.162007 0.500000 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Se",
"Br"
],
"chemical_system": "Br-Se",
"density": 3.2239559570019676,
"density_atomic": 0.024394118873319465,
"volume": 245.96092325197156,
"volume_molar": 24.68685502138216,
"formula_full": "Se2 Br4",
"formula_reduced": "SeBr2",
"formula_anonymous": "AB2",
"energy": -15.88562835,
"energy_per_atom": -2.647604725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.74962835,
"band_gap": 0.8221,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.011533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.532000Z",
"spacegroup": 136
}
]
}