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{
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"results": [
{
"id": "mp-1209492",
"created_at": "2022-09-04T14:46:32.929701Z",
"structure_string": "Rb12 Ho4 Cl24\n1.0\n4.008605 13.091499 0.000000\n-4.008605 13.091499 0.000000\n0.000000 2.143473 12.800092\nRb Ho Cl\n12 4 24\ndirect\n0.302619 0.796336 0.067014 Rb\n0.697381 0.203664 0.932986 Rb\n0.203664 0.697381 0.432986 Rb\n0.796336 0.302619 0.567014 Rb\n0.465765 0.841567 0.355809 Rb\n0.534235 0.158433 0.644191 Rb\n0.158433 0.534235 0.144191 Rb\n0.841567 0.465765 0.855809 Rb\n0.650938 0.025508 0.299410 Rb\n0.349062 0.974492 0.700590 Rb\n0.974492 0.349062 0.200590 Rb\n0.025508 0.650938 0.799410 Rb\n0.783189 0.216811 0.250000 Ho\n0.216811 0.783189 0.750000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.622270 0.723355 0.081352 Cl\n0.377730 0.276645 0.918648 Cl\n0.276645 0.377730 0.418648 Cl\n0.723355 0.622270 0.581352 Cl\n0.496169 0.386647 0.179689 Cl\n0.503831 0.613353 0.820311 Cl\n0.613353 0.503831 0.320311 Cl\n0.386647 0.496169 0.679689 Cl\n0.782332 0.863520 0.034874 Cl\n0.217668 0.136480 0.965126 Cl\n0.136480 0.217668 0.465126 Cl\n0.863520 0.782332 0.534874 Cl\n0.914300 0.968269 0.695503 Cl\n0.085700 0.031731 0.304497 Cl\n0.031731 0.085700 0.804497 Cl\n0.968269 0.914300 0.195503 Cl\n0.717210 0.166879 0.434450 Cl\n0.282790 0.833121 0.565550 Cl\n0.833121 0.282790 0.065550 Cl\n0.166879 0.717210 0.934450 Cl\n0.360738 0.140157 0.185503 Cl\n0.639262 0.859843 0.814497 Cl\n0.859843 0.639262 0.314497 Cl\n0.140157 0.360738 0.685503 Cl\n",
"nsites": 40,
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"elements": [
"Rb",
"Ho",
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],
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"density": 3.1347870663789945,
"density_atomic": 0.02977379979804431,
"volume": 1343.4630538030083,
"volume_molar": 20.226309039652925,
"formula_full": "Rb12 Ho4 Cl24",
"formula_reduced": "Rb3HoCl6",
"formula_anonymous": "AB3C6",
"energy": -174.68968522,
"energy_per_atom": -4.3672421305,
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"energy_uncorrected": -159.95368522,
"band_gap": 4.9849,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.717000Z",
"spacegroup": 15
},
{
"id": "mp-560249",
"created_at": "2022-09-04T14:46:22.487384Z",
"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.925383 0.000000 0.000000\n-0.732844 6.690161 0.000000\n-1.796039 -1.921005 8.644551\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.940418 0.296716 0.679747 Si\n0.059582 0.703284 0.320253 Si\n0.489495 0.898872 0.746085 H\n0.843561 0.488483 0.719886 H\n0.754113 0.848897 0.859680 H\n0.827202 0.155858 0.529780 H\n0.512071 0.220989 0.933367 H\n0.245887 0.151103 0.140320 H\n0.217884 0.817125 0.951008 H\n0.487929 0.779011 0.066633 H\n0.236422 0.589483 0.027038 H\n0.782116 0.182875 0.048992 H\n0.270184 0.143592 0.340955 H\n0.156439 0.511517 0.280114 H\n0.729816 0.856408 0.659045 H\n0.510505 0.101128 0.253915 H\n0.763578 0.410517 0.972962 H\n0.172798 0.844142 0.470220 H\n0.319513 0.076840 0.233782 C\n0.680487 0.923160 0.766218 C\n0.702629 0.245609 0.950284 C\n0.297371 0.754391 0.049716 C\n0.240034 0.856122 0.192346 N\n0.759966 0.143878 0.807654 N\n0.270580 0.407106 0.643177 Cl\n0.729420 0.592894 0.356823 Cl\n0.020195 0.180589 0.828534 O\n0.979805 0.819411 0.171466 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Si",
"density": 1.2175179037928017,
"density_atomic": 0.08170762632693233,
"volume": 342.68527013580234,
"volume_molar": 7.370353332630092,
"formula_full": "Si2 H16 C4 N2 Cl2 O2",
"formula_reduced": "SiH8C2NClO",
"formula_anonymous": "ABCDE2F8",
"energy": -144.08004702000002,
"energy_per_atom": -5.145715965000001,
"energy_above_hull": null,
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"energy_uncorrected": -140.75604702,
"band_gap": 5.0286,
"is_gap_direct": true,
"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.130000Z",
"spacegroup": 2
},
{
"id": "mp-30096",
"created_at": "2022-09-04T14:46:22.487972Z",
"structure_string": "Be4 Te14 Cl12\n1.0\n5.531187 0.000000 0.000000\n0.000000 10.331916 0.000000\n0.000000 0.000000 16.820929\nBe Te Cl\n4 14 12\ndirect\n0.000000 0.500000 0.419309 Be\n0.500000 0.000000 0.080691 Be\n0.000000 0.500000 0.580691 Be\n0.500000 0.000000 0.919309 Be\n0.500000 0.500000 0.760773 Te\n0.000000 0.000000 0.739227 Te\n0.500000 0.500000 0.239227 Te\n0.000000 0.000000 0.260773 Te\n0.328334 0.896142 0.628575 Te\n0.828334 0.603858 0.871425 Te\n0.171666 0.396142 0.871425 Te\n0.671666 0.103858 0.628575 Te\n0.671666 0.103858 0.371425 Te\n0.171666 0.396142 0.128575 Te\n0.828334 0.603858 0.128575 Te\n0.328334 0.896142 0.371425 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.347447 0.861299 0.146732 Cl\n0.847447 0.638701 0.353268 Cl\n0.152553 0.361299 0.353268 Cl\n0.652553 0.138701 0.146732 Cl\n0.652553 0.138701 0.853268 Cl\n0.152553 0.361299 0.646732 Cl\n0.847447 0.638701 0.646732 Cl\n0.347447 0.861299 0.853268 Cl\n0.267115 0.085280 0.000000 Cl\n0.767115 0.414720 0.500000 Cl\n0.732885 0.914720 0.000000 Cl\n0.232885 0.585280 0.500000 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Be",
"Te",
"Cl"
],
"chemical_system": "Be-Cl-Te",
"density": 3.8830586339473516,
"density_atomic": 0.031208440614992325,
"volume": 961.2784044579338,
"volume_molar": 19.296512870646296,
"formula_full": "Be4 Te14 Cl12",
"formula_reduced": "Be2Te7Cl6",
"formula_anonymous": "A2B6C7",
"energy": -108.78264955,
"energy_per_atom": -3.6260883183333332,
"energy_above_hull": null,
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"energy_uncorrected": -101.41464955,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.842000Z",
"spacegroup": 58
},
{
"id": "mp-1076203",
"created_at": "2022-09-04T14:46:25.608050Z",
"structure_string": "La20 Sm12 Cr24 Fe8 O80\n1.0\n-0.019493 -0.007018 11.034268\n11.477545 0.023219 -0.020190\n-5.696034 16.019286 -5.516786\nLa Sm Cr Fe O\n20 12 24 8 80\ndirect\n0.309636 0.062311 0.613876 La\n0.305590 0.564264 0.612928 La\n0.812343 0.062087 0.613990 La\n0.804004 0.566071 0.616372 La\n0.186708 0.435105 0.380953 La\n0.189018 0.435037 0.884606 La\n0.191932 0.935347 0.380216 La\n0.690793 0.434612 0.382072 La\n0.688959 0.936549 0.379637 La\n0.050450 0.309508 0.120031 La\n0.055129 0.302881 0.616910 La\n0.057099 0.807777 0.618470 La\n0.554957 0.301348 0.614676 La\n0.438865 0.191769 0.378299 La\n0.436543 0.195707 0.884387 La\n0.435392 0.693869 0.380797 La\n0.439842 0.697219 0.887137 La\n0.939283 0.198953 0.382220 La\n0.941500 0.192305 0.882892 La\n0.946549 0.690274 0.382172 La\n0.304787 0.059977 0.112910 Sm\n0.303829 0.565874 0.115073 Sm\n0.800516 0.062312 0.110135 Sm\n0.803629 0.561781 0.118003 Sm\n0.188390 0.939739 0.884562 Sm\n0.701556 0.436324 0.892461 Sm\n0.694228 0.935763 0.883824 Sm\n0.052220 0.803910 0.116743 Sm\n0.553691 0.302961 0.114442 Sm\n0.546608 0.804112 0.118486 Sm\n0.557416 0.796728 0.614154 Sm\n0.938680 0.702612 0.887366 Sm\n0.004790 0.999713 0.000304 Cr\n0.001978 0.996461 0.496182 Cr\n0.003207 0.501847 0.997599 Cr\n0.002260 0.502528 0.503605 Cr\n0.504560 0.997254 0.998144 Cr\n0.506988 0.998922 0.503807 Cr\n0.505716 0.500290 0.000561 Cr\n0.503194 0.498215 0.500427 Cr\n0.253860 0.251042 0.002761 Cr\n0.252593 0.249389 0.501364 Cr\n0.250429 0.750472 0.000052 Cr\n0.254862 0.752164 0.502041 Cr\n0.750144 0.247290 0.996319 Cr\n0.753036 0.249704 0.501483 Cr\n0.752758 0.748781 0.001998 Cr\n0.751699 0.750887 0.498452 Cr\n0.116580 0.119771 0.242882 Cr\n0.120583 0.120965 0.745407 Cr\n0.120734 0.623912 0.241941 Cr\n0.620690 0.124364 0.241380 Cr\n0.618625 0.620317 0.247759 Cr\n0.369548 0.882848 0.253916 Cr\n0.859755 0.376881 0.246547 Cr\n0.870030 0.876273 0.750593 Cr\n0.112484 0.613201 0.753598 Fe\n0.614965 0.100071 0.747781 Fe\n0.617226 0.608608 0.754157 Fe\n0.368185 0.388408 0.245868 Fe\n0.368965 0.398303 0.756433 Fe\n0.374472 0.896037 0.755374 Fe\n0.856671 0.400808 0.755304 Fe\n0.862719 0.897635 0.246791 Fe\n0.112478 0.111820 0.474971 O\n0.116261 0.109549 0.974057 O\n0.116508 0.618615 0.481235 O\n0.107489 0.613356 0.967243 O\n0.614712 0.113535 0.479547 O\n0.614211 0.105722 0.969961 O\n0.615798 0.620673 0.479477 O\n0.615415 0.606203 0.970305 O\n0.136944 0.388106 0.024206 O\n0.139053 0.384724 0.527968 O\n0.136331 0.885586 0.027819 O\n0.138062 0.887093 0.524406 O\n0.634063 0.382169 0.022936 O\n0.641127 0.386296 0.528800 O\n0.635635 0.881655 0.027841 O\n0.640177 0.884257 0.527590 O\n0.369811 0.109562 0.485589 O\n0.363644 0.102051 0.972908 O\n0.365301 0.610020 0.479472 O\n0.366469 0.608429 0.976811 O\n0.865001 0.106773 0.475103 O\n0.861045 0.101399 0.970934 O\n0.863050 0.616103 0.476979 O\n0.864859 0.609252 0.970494 O\n0.391975 0.397061 0.030223 O\n0.391219 0.389687 0.529160 O\n0.388303 0.894591 0.025746 O\n0.397267 0.890032 0.530370 O\n0.880261 0.400336 0.021670 O\n0.889581 0.391403 0.529140 O\n0.889184 0.894791 0.028316 O\n0.887319 0.885812 0.519059 O\n0.082005 0.107582 0.120618 O\n0.065861 0.097461 0.620191 O\n0.086989 0.606947 0.118310 O\n0.094873 0.623169 0.644704 O\n0.583060 0.104742 0.118493 O\n0.581659 0.102925 0.631040 O\n0.591103 0.608907 0.122931 O\n0.601265 0.618952 0.645131 O\n0.457258 0.381181 0.357477 O\n0.453532 0.396830 0.872609 O\n0.447908 0.899211 0.379765 O\n0.462671 0.893025 0.871448 O\n0.948515 0.393734 0.366005 O\n0.947109 0.392247 0.872519 O\n0.947825 0.891246 0.368658 O\n0.960422 0.894765 0.875300 O\n0.359012 0.264952 0.138792 O\n0.350264 0.276272 0.649147 O\n0.352907 0.767889 0.136233 O\n0.359243 0.777758 0.646724 O\n0.837003 0.267104 0.130038 O\n0.848399 0.277827 0.648699 O\n0.863368 0.763188 0.144762 O\n0.826556 0.775652 0.624764 O\n0.205036 0.225628 0.364170 O\n0.207205 0.227300 0.865252 O\n0.198318 0.726128 0.364373 O\n0.209770 0.734338 0.860546 O\n0.698588 0.220974 0.363161 O\n0.703281 0.226274 0.854566 O\n0.693293 0.729501 0.373968 O\n0.717516 0.732140 0.860095 O\n0.423321 0.070888 0.243084 O\n0.426294 0.070792 0.751855 O\n0.410325 0.565744 0.243674 O\n0.426826 0.570447 0.752463 O\n0.899697 0.067304 0.243212 O\n0.905549 0.070882 0.749401 O\n0.914753 0.555846 0.245051 O\n0.923263 0.569143 0.757934 O\n0.181779 0.432548 0.249381 O\n0.177311 0.440303 0.752083 O\n0.154577 0.929631 0.245263 O\n0.184403 0.931941 0.755812 O\n0.653092 0.422243 0.244998 O\n0.671028 0.432719 0.759181 O\n0.674553 0.925874 0.244543 O\n0.650415 0.922738 0.749611 O\n",
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"Cr",
"Fe",
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],
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"density": 6.1822896525870865,
"density_atomic": 0.07094316734183596,
"volume": 2029.7937827633702,
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"formula_full": "La20 Sm12 Cr24 Fe8 O80",
"formula_reduced": "La5Sm3Cr6(FeO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1254.58515342,
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"updated_at": "2021-11-28T01:37:36.889000Z",
"spacegroup": 1
},
{
"id": "mp-1031354",
"created_at": "2022-09-04T14:46:33.638877Z",
"structure_string": "Mg6 Ti1 C1 O8\n1.0\n9.122174 0.000000 0.000000\n-0.000000 4.175745 0.000000\n-0.000000 0.000000 4.175745\nMg Ti C O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268386 -0.000000 0.500000 Mg\n0.731614 0.000000 0.500000 Mg\n0.268386 0.500000 -0.000000 Mg\n0.731614 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 C\n0.214413 -0.000000 0.000000 O\n0.785587 0.000000 -0.000000 O\n0.256440 0.500000 0.500000 O\n0.743560 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
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"density": 3.4837163507849507,
"density_atomic": 0.10058974130385108,
"volume": 159.06194600569512,
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"formula_full": "Mg6 Ti1 C1 O8",
"formula_reduced": "Mg6TiCO8",
"formula_anonymous": "ABC6D8",
"energy": -104.64626524,
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"spacegroup": 123
},
{
"id": "mp-754105",
"created_at": "2022-09-04T14:46:25.612874Z",
"structure_string": "Li4 Ti1 Cr1 O6\n1.0\n4.393712 2.528389 0.000000\n-4.393712 2.528389 0.000000\n0.000000 1.684091 4.833439\nLi Ti Cr O\n4 1 1 6\ndirect\n0.000185 0.999815 0.500000 Li\n0.495751 0.504249 0.000000 Li\n0.657305 0.342695 0.500000 Li\n0.334250 0.665750 0.500000 Li\n0.831758 0.168242 0.000000 Ti\n0.163775 0.836225 0.000000 Cr\n0.776821 0.783898 0.232387 O\n0.216102 0.223179 0.767613 O\n0.417014 0.070850 0.223865 O\n0.929150 0.582986 0.776135 O\n0.575717 0.938992 0.771989 O\n0.061008 0.424283 0.228011 O\n",
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],
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"volume": 107.3894742411237,
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"formula_full": "Li4 Ti1 Cr1 O6",
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},
{
"id": "mp-863018",
"created_at": "2022-09-04T14:46:25.245004Z",
"structure_string": "Si2 H18 C6 Cl2\n1.0\n7.988406 0.000000 0.000000\n0.000000 6.608991 0.000000\n0.000000 0.126066 6.920110\nSi H C Cl\n2 18 6 2\ndirect\n0.750000 0.314919 0.314593 Si\n0.250000 0.685081 0.685407 Si\n0.947186 0.297333 0.036279 H\n0.552814 0.297333 0.036279 H\n0.953172 0.072102 0.181257 H\n0.546828 0.072102 0.181257 H\n0.443252 0.294274 0.260677 H\n0.056748 0.294274 0.260677 H\n0.361865 0.710137 0.351476 H\n0.138135 0.710137 0.351476 H\n0.250000 0.933345 0.412262 H\n0.750000 0.066655 0.587738 H\n0.861865 0.289863 0.648524 H\n0.638135 0.289863 0.648524 H\n0.943252 0.705726 0.739323 H\n0.556748 0.705726 0.739323 H\n0.453172 0.927898 0.818743 H\n0.046828 0.927898 0.818743 H\n0.447186 0.702667 0.963721 H\n0.052814 0.702667 0.963721 H\n0.945042 0.238290 0.185774 C\n0.554958 0.238290 0.185774 C\n0.250000 0.767084 0.425383 C\n0.750000 0.232916 0.574617 C\n0.445042 0.761710 0.814226 C\n0.054958 0.761710 0.814226 C\n0.750000 0.635510 0.315284 Cl\n0.250000 0.364490 0.684716 Cl\n",
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],
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