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{
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{
"id": "mp-850955",
"created_at": "2022-09-04T14:48:16.235469Z",
"structure_string": "Li2 Fe2 P6 H28 O32\n1.0\n7.507377 0.000000 0.000000\n2.916815 8.532188 0.000000\n1.913063 2.894863 10.334648\nLi Fe P H O\n2 2 6 28 32\ndirect\n0.990207 0.513059 0.508437 Li\n0.409323 0.637612 0.609950 Li\n0.999748 0.001004 0.999894 Fe\n0.583052 0.371789 0.404286 Fe\n0.154961 0.133261 0.200180 P\n0.040319 0.529732 0.787136 P\n0.295259 0.228260 0.927235 P\n0.705713 0.773604 0.070330 P\n0.955023 0.467820 0.212542 P\n0.847070 0.867754 0.797706 P\n0.090801 0.659847 0.280065 H\n0.048162 0.823734 0.316465 H\n0.284339 0.268501 0.391535 H\n0.197256 0.674455 0.068674 H\n0.299046 0.079207 0.748904 H\n0.322982 0.226663 0.537074 H\n0.492893 0.998510 0.677570 H\n0.339706 0.775069 0.058870 H\n0.415495 0.399839 0.185684 H\n0.300648 0.648390 0.378694 H\n0.221002 0.947947 0.474013 H\n0.627117 0.313786 0.139868 H\n0.260662 0.931265 0.612666 H\n0.483469 0.687369 0.297475 H\n0.513571 0.311102 0.686311 H\n0.732214 0.065764 0.387727 H\n0.377082 0.687069 0.860886 H\n0.773767 0.056282 0.527151 H\n0.706053 0.346038 0.622746 H\n0.585371 0.597829 0.815998 H\n0.658924 0.226070 0.942018 H\n0.507006 0.003075 0.322096 H\n0.681036 0.765852 0.466211 H\n0.701150 0.924257 0.250067 H\n0.801198 0.326790 0.931978 H\n0.719123 0.726303 0.609449 H\n0.955258 0.175519 0.685612 H\n0.910346 0.339920 0.721468 H\n0.075790 0.008926 0.182092 O\n0.247909 0.101212 0.320860 O\n0.140587 0.507694 0.195412 O\n0.310274 0.177437 0.081160 O\n0.076045 0.704927 0.354616 O\n0.186608 0.131756 0.894523 O\n0.013447 0.699057 0.820140 O\n0.148974 0.527725 0.658584 O\n0.311152 0.315863 0.453926 O\n0.237341 0.770365 0.013381 O\n0.358656 0.059034 0.664825 O\n0.168279 0.414794 0.906142 O\n0.232040 0.870636 0.560553 O\n0.547225 0.363397 0.207278 O\n0.441456 0.619788 0.381522 O\n0.489493 0.217741 0.861838 O\n0.511087 0.784121 0.135849 O\n0.570239 0.372195 0.605831 O\n0.453845 0.636845 0.793626 O\n0.760136 0.130096 0.438315 O\n0.831501 0.585988 0.092943 O\n0.642697 0.947924 0.333329 O\n0.760192 0.231000 0.988550 O\n0.708103 0.673963 0.545563 O\n0.839436 0.465684 0.339969 O\n0.984533 0.300523 0.176755 O\n0.814210 0.868239 0.105342 O\n0.928105 0.294131 0.646864 O\n0.690715 0.823772 0.917282 O\n0.854364 0.488718 0.811951 O\n0.752067 0.906041 0.676988 O\n0.927144 0.990061 0.819017 O\n",
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],
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"volume": 661.9791802804167,
"volume_molar": 5.695045434054409,
"formula_full": "Li2 Fe2 P6 H28 O32",
"formula_reduced": "LiFeP3(H7O8)2",
"formula_anonymous": "ABC3D14E16",
"energy": -430.29131865,
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"updated_at": "2021-11-28T01:38:47.976000Z",
"spacegroup": 1
},
{
"id": "mp-1096612",
"created_at": "2022-09-04T14:48:16.236432Z",
"structure_string": "Mg2 Tl1 Cd1\n1.0\n-6.240350 6.504374 8.823433\n6.240350 -6.504374 8.823433\n6.240350 6.504374 -8.823433\nMg Tl Cd\n2 1 1\ndirect\n0.248040 0.000000 0.248040 Mg\n0.751960 0.000000 0.751960 Mg\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n",
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"volume": 1432.5574158421869,
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"formula_full": "Mg2 Tl1 Cd1",
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"formula_anonymous": "ABC2",
"energy": -1.84454106,
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"updated_at": "2021-11-28T01:40:09.403000Z",
"spacegroup": 71
},
{
"id": "mp-1211360",
"created_at": "2022-09-04T14:48:16.257769Z",
"structure_string": "Li16 Eu2 Sn14\n1.0\n2.303783 -13.513177 0.000000\n2.303783 13.513177 0.000000\n0.000000 0.000000 11.564845\nLi Eu Sn\n16 2 14\ndirect\n0.976805 0.023195 0.250000 Li\n0.023195 0.976805 0.750000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.757126 0.242874 0.094380 Li\n0.242874 0.757126 0.905620 Li\n0.242874 0.757126 0.594380 Li\n0.757126 0.242874 0.405620 Li\n0.891731 0.108269 0.518149 Li\n0.108269 0.891731 0.481851 Li\n0.108269 0.891731 0.018149 Li\n0.891731 0.108269 0.981851 Li\n0.544703 0.455297 0.124927 Li\n0.455297 0.544703 0.875073 Li\n0.455297 0.544703 0.624927 Li\n0.544703 0.455297 0.375073 Li\n0.858173 0.141827 0.250000 Eu\n0.141827 0.858173 0.750000 Eu\n0.434813 0.565187 0.120643 Sn\n0.565187 0.434813 0.879357 Sn\n0.565187 0.434813 0.620643 Sn\n0.434813 0.565187 0.379357 Sn\n0.263459 0.736541 0.250000 Sn\n0.736541 0.263459 0.750000 Sn\n0.079801 0.920199 0.250000 Sn\n0.920199 0.079801 0.750000 Sn\n0.654986 0.345014 0.250000 Sn\n0.345014 0.654986 0.750000 Sn\n0.669939 0.330061 0.545182 Sn\n0.330061 0.669939 0.454818 Sn\n0.330061 0.669939 0.045182 Sn\n0.669939 0.330061 0.954818 Sn\n",
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"density": 4.789617761900367,
"density_atomic": 0.04444072462349583,
"volume": 720.0602661434009,
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"formula_full": "Li16 Eu2 Sn14",
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"formula_anonymous": "AB7C8",
"energy": -118.49789949,
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"updated_at": "2021-11-28T01:38:46.585000Z",
"spacegroup": 63
},
{
"id": "mp-18707",
"created_at": "2022-09-04T14:48:16.259471Z",
"structure_string": "Mg18 Pt6\n1.0\n3.974410 -6.883880 0.000000\n3.974410 6.883880 0.000000\n0.000000 0.000000 8.429977\nMg Pt\n18 6\ndirect\n0.000000 0.000000 0.324587 Mg\n0.000000 0.000000 0.824587 Mg\n0.333333 0.666667 0.213093 Mg\n0.666667 0.333333 0.713093 Mg\n0.333333 0.666667 0.713093 Mg\n0.666667 0.333333 0.213093 Mg\n0.282733 0.282733 0.085478 Mg\n0.000000 0.282733 0.585478 Mg\n0.282733 0.000000 0.585478 Mg\n0.717267 0.000000 0.085478 Mg\n0.000000 0.717267 0.085478 Mg\n0.717267 0.717267 0.585478 Mg\n0.374747 0.374747 0.429160 Mg\n0.000000 0.374747 0.929160 Mg\n0.374747 0.000000 0.929160 Mg\n0.625253 0.000000 0.429160 Mg\n0.000000 0.625253 0.429160 Mg\n0.625253 0.625253 0.929160 Mg\n0.327628 0.327628 0.757037 Pt\n0.000000 0.327628 0.257037 Pt\n0.327628 0.000000 0.257037 Pt\n0.672372 0.000000 0.757037 Pt\n0.000000 0.672372 0.757037 Pt\n0.672372 0.672372 0.257037 Pt\n",
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"formula_full": "Mg18 Pt6",
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},
{
"id": "mp-1216703",
"created_at": "2022-09-04T14:48:16.262784Z",
"structure_string": "Tl1 V6 P1 Se7\n1.0\n4.798857 -8.311864 0.000000\n4.798857 8.311864 0.000000\n0.000000 0.000000 3.380567\nTl V P Se\n1 6 1 7\ndirect\n0.000000 0.000000 0.500196 Tl\n0.133376 0.503477 0.748644 V\n0.496523 0.629899 0.748644 V\n0.370101 0.866624 0.748644 V\n0.879717 0.507137 0.251483 V\n0.492863 0.372579 0.251483 V\n0.627421 0.120283 0.251483 V\n0.333333 0.666667 0.249278 P\n0.292720 0.344627 0.754901 Se\n0.655373 0.948093 0.754901 Se\n0.051907 0.707280 0.754901 Se\n0.701920 0.656213 0.245111 Se\n0.343787 0.045708 0.245111 Se\n0.954292 0.298080 0.245111 Se\n0.666667 0.333333 0.750787 Se\n",
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],
"chemical_system": "P-Se-Tl-V",
"density": 6.7344460432157405,
"density_atomic": 0.055620575529751054,
"volume": 269.684372323271,
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"formula_full": "Tl1 V6 P1 Se7",
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"spacegroup": 143
},
{
"id": "mp-1111041",
"created_at": "2022-09-04T14:48:16.294859Z",
"structure_string": "Rb2 Hg1 Sb1 I6\n1.0\n0.000000 6.157855 6.157855\n6.157855 0.000000 6.157855\n6.157855 6.157855 0.000000\nRb Hg Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.754214 0.245786 0.245786 I\n0.245786 0.245786 0.754214 I\n0.245786 0.754214 0.754214 I\n0.245786 0.754214 0.245786 I\n0.754214 0.245786 0.754214 I\n0.754214 0.754214 0.245786 I\n",
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{
"id": "mp-1843918",
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"structure_string": "Ba2 Ca3 Tl2 W4 O12\n1.0\n4.066501 0.000000 -0.374456\n-0.034481 4.066355 -0.374456\n0.113851 0.114821 23.504243\nBa Ca Tl W O\n2 3 2 4 12\ndirect\n0.169308 0.169308 0.338614 Ba\n0.830692 0.830692 0.661386 Ba\n0.077368 0.077368 0.154736 Ca\n0.922632 0.922632 0.845264 Ca\n0.000000 0.000000 0.000000 Ca\n0.726955 0.726955 0.453909 Tl\n0.273045 0.273045 0.546091 Tl\n0.538128 0.538128 0.076256 W\n0.389084 0.389084 0.778168 W\n0.610916 0.610916 0.221832 W\n0.461872 0.461872 0.923744 W\n0.394209 0.894209 0.788418 O\n0.535073 0.035073 0.070148 O\n0.221413 0.221413 0.442825 O\n0.964927 0.464927 0.929852 O\n0.778587 0.778587 0.557175 O\n0.105791 0.605791 0.211582 O\n0.605791 0.105791 0.211582 O\n0.345061 0.345061 0.690122 O\n0.894209 0.394209 0.788418 O\n0.035073 0.535073 0.070148 O\n0.464927 0.964927 0.929852 O\n0.654939 0.654939 0.309878 O\n",
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{
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"structure_string": "Cr4 H40 S4 N4 O40\n1.0\n11.491323 0.000000 -4.211943\n0.000000 6.973579 0.000000\n-0.010193 0.000000 11.519335\nCr H S N O\n4 40 4 4 40\ndirect\n0.013250 0.759252 0.285583 Cr\n0.513250 0.740748 0.785583 Cr\n0.986750 0.240748 0.714417 Cr\n0.486750 0.259252 0.214417 Cr\n0.998907 0.747974 0.049940 H\n0.498907 0.752026 0.549940 H\n0.001093 0.252026 0.950060 H\n0.501093 0.247974 0.450060 H\n0.890562 0.619438 0.064038 H\n0.390562 0.880562 0.564038 H\n0.109438 0.380562 0.935962 H\n0.609438 0.119438 0.435962 H\n0.211161 0.717561 0.238211 H\n0.711161 0.782439 0.738211 H\n0.788839 0.282439 0.761789 H\n0.288839 0.217561 0.261789 H\n0.201201 0.538126 0.326386 H\n0.701201 0.961874 0.826386 H\n0.798799 0.461874 0.673614 H\n0.298799 0.038126 0.173614 H\n0.008225 0.088941 0.165780 H\n0.508225 0.411059 0.665780 H\n0.991775 0.911059 0.834220 H\n0.491775 0.588941 0.334220 H\n0.112070 0.114086 0.297337 H\n0.612070 0.385914 0.797337 H\n0.887930 0.885914 0.702663 H\n0.387930 0.614086 0.202663 H\n0.152868 0.926326 0.488443 H\n0.652868 0.573674 0.988443 H\n0.847132 0.073674 0.511557 H\n0.347132 0.426326 0.011557 H\n0.073034 0.777962 0.532824 H\n0.573034 0.722038 0.032824 H\n0.926966 0.222038 0.467176 H\n0.426966 0.277962 0.967176 H\n0.807617 0.813082 0.309856 H\n0.307617 0.686918 0.809856 H\n0.192383 0.186918 0.690144 H\n0.692383 0.313082 0.190144 H\n0.816519 0.972554 0.208037 H\n0.316519 0.527446 0.708037 H\n0.183481 0.027446 0.791963 H\n0.683481 0.472554 0.291963 H\n0.205681 0.749408 0.990305 S\n0.705681 0.750592 0.490305 S\n0.794319 0.250592 0.009695 S\n0.294319 0.249408 0.509695 S\n0.970385 0.526692 0.321199 N\n0.470385 0.973308 0.821199 N\n0.029615 0.473308 0.678801 N\n0.529615 0.026692 0.178801 N\n0.946962 0.725861 0.099207 O\n0.446962 0.774139 0.599207 O\n0.053038 0.274139 0.900793 O\n0.553038 0.225861 0.400793 O\n0.177469 0.672627 0.300325 O\n0.677469 0.827373 0.800325 O\n0.822531 0.327373 0.699675 O\n0.322531 0.172626 0.199675 O\n0.066289 0.019117 0.236258 O\n0.566289 0.480883 0.736258 O\n0.933711 0.980883 0.763742 O\n0.433711 0.519117 0.263742 O\n0.078148 0.853198 0.462735 O\n0.578148 0.646802 0.962735 O\n0.921852 0.146802 0.537265 O\n0.421852 0.353198 0.037265 O\n0.860045 0.888390 0.277980 O\n0.360045 0.611610 0.777980 O\n0.139955 0.111610 0.722020 O\n0.639955 0.388390 0.222020 O\n0.940728 0.365834 0.337574 O\n0.440728 0.134166 0.837574 O\n0.059272 0.634166 0.662426 O\n0.559272 0.865834 0.162426 O\n0.079784 0.795374 0.960793 O\n0.579784 0.704626 0.460793 O\n0.920216 0.204626 0.039207 O\n0.420216 0.295374 0.539207 O\n0.219925 0.537817 0.978082 O\n0.719925 0.962183 0.478082 O\n0.780075 0.462183 0.021918 O\n0.280075 0.037817 0.521918 O\n0.271995 0.801302 0.123683 O\n0.771995 0.698698 0.623683 O\n0.728005 0.198698 0.876317 O\n0.228005 0.301302 0.376317 O\n0.252902 0.854090 0.906100 O\n0.752902 0.645910 0.406100 O\n0.747098 0.145910 0.093900 O\n0.247098 0.354090 0.593900 O\n",
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