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{
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{
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{
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"structure_string": "Li1 W1 O2\n1.0\n4.988165 -1.631166 0.000000\n4.988165 1.631166 0.000000\n4.454762 0.000000 2.774453\nLi W O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 W\n0.255914 0.255914 0.255914 O\n0.744086 0.744086 0.744086 O\n",
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{
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"structure_string": "Zn3 P1\n1.0\n3.975518 0.000000 0.000000\n0.000000 3.975518 0.000000\n0.000000 0.000000 3.975518\nZn P\n3 1\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 P\n",
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{
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"structure_string": "Ti4 Fe4 O12\n1.0\n5.232802 0.000000 0.000000\n0.000000 5.291059 0.000000\n0.000000 0.000000 7.540401\nTi Fe O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.507990 0.460447 0.750000 Fe\n0.007990 0.039553 0.250000 Fe\n0.992010 0.960447 0.750000 Fe\n0.492010 0.539553 0.250000 Fe\n0.105246 0.443235 0.250000 O\n0.605246 0.056765 0.750000 O\n0.394754 0.943235 0.250000 O\n0.894754 0.556765 0.750000 O\n0.823190 0.818097 0.443283 O\n0.176810 0.181903 0.556717 O\n0.823190 0.818097 0.056717 O\n0.323190 0.681903 0.943283 O\n0.323190 0.681903 0.556717 O\n0.676810 0.318097 0.056717 O\n0.176810 0.181903 0.943283 O\n0.676810 0.318097 0.443283 O\n",
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{
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{
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"structure_string": "Ca4 Al2 H20 Br2 O16\n1.0\n-5.801939 0.000000 0.000000\n2.871234 8.538113 0.000000\n-0.008307 -1.993599 -9.754413\nCa Al H Br O\n4 2 20 2 16\ndirect\n0.712595 0.924057 0.404128 Ca\n0.212949 0.924357 0.903643 Ca\n0.287405 0.075943 0.595872 Ca\n0.787051 0.075643 0.096357 Ca\n0.249774 0.999483 0.250032 Al\n0.750226 0.000517 0.749968 Al\n0.527832 0.574376 0.254413 H\n0.672543 0.573834 0.386985 H\n0.604247 0.225375 0.389491 H\n0.885414 0.223823 0.615540 H\n0.092230 0.224845 0.359882 H\n0.911665 0.574656 0.899639 H\n0.021997 0.573944 0.755728 H\n0.907770 0.775155 0.640118 H\n0.114586 0.776177 0.384460 H\n0.395753 0.774625 0.610509 H\n0.107062 0.224579 0.884889 H\n0.391950 0.224572 0.115716 H\n0.592556 0.224829 0.863514 H\n0.327457 0.426166 0.613015 H\n0.472168 0.425624 0.745587 H\n0.407444 0.775171 0.136486 H\n0.608050 0.775428 0.884284 H\n0.892938 0.775421 0.115111 H\n0.978003 0.426056 0.244272 H\n0.088335 0.425344 0.100361 H\n0.000000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.571571 0.628060 0.350860 O\n0.493709 0.119636 0.395109 O\n0.904870 0.119985 0.615084 O\n0.029912 0.119280 0.300326 O\n0.054106 0.627645 0.852724 O\n0.970088 0.880720 0.699674 O\n0.095130 0.880015 0.384916 O\n0.506291 0.880364 0.604891 O\n0.993722 0.121700 0.895916 O\n0.405112 0.119068 0.115223 O\n0.531891 0.122070 0.799620 O\n0.428429 0.371940 0.649140 O\n0.468109 0.877930 0.200380 O\n0.594888 0.880932 0.884777 O\n0.006278 0.878300 0.104084 O\n0.945894 0.372355 0.147276 O\n",
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],
"chemical_system": "Al-Br-Ca-H-O",
"density": 2.2345054846982157,
"density_atomic": 0.0910576588568308,
"volume": 483.2103147872584,
"volume_molar": 6.61354666439268,
"formula_full": "Ca4 Al2 H20 Br2 O16",
"formula_reduced": "Ca2AlH10BrO8",
"formula_anonymous": "ABC2D8E10",
"energy": -250.13073310000004,
"energy_per_atom": -5.684789388636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.0707331,
"band_gap": 4.1827,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.505000Z",
"spacegroup": 2
},
{
"id": "mp-1203749",
"created_at": "2022-09-04T14:41:57.376971Z",
"structure_string": "B20 Te4 H20 C4\n1.0\n7.187054 0.000000 0.000000\n1.280466 8.865015 0.000000\n2.044746 0.744695 9.991913\nB Te H C\n20 4 20 4\ndirect\n0.096285 0.154261 0.262958 B\n0.903715 0.845739 0.737042 B\n0.058440 0.346152 0.198616 B\n0.941560 0.653848 0.801384 B\n0.286329 0.405781 0.135201 B\n0.713671 0.594219 0.864799 B\n0.463447 0.249543 0.160267 B\n0.536553 0.750457 0.839733 B\n0.409759 0.398742 0.270196 B\n0.590241 0.601258 0.729804 B\n0.444647 0.208204 0.336747 B\n0.555353 0.791796 0.663253 B\n0.216549 0.148698 0.400122 B\n0.783451 0.851302 0.599878 B\n0.038218 0.301125 0.373363 B\n0.961782 0.698875 0.626637 B\n0.158015 0.457954 0.294461 B\n0.841985 0.542046 0.705539 B\n0.255292 0.336212 0.418934 B\n0.744708 0.663788 0.581066 B\n0.215849 0.150933 0.934248 Te\n0.784151 0.849067 0.065752 Te\n0.566565 0.133411 0.777759 Te\n0.433435 0.866589 0.222241 Te\n0.001415 0.060267 0.249192 H\n0.998585 0.939733 0.750808 H\n0.929300 0.381337 0.140226 H\n0.070700 0.618663 0.859774 H\n0.312843 0.482996 0.033463 H\n0.687157 0.517004 0.966537 H\n0.604087 0.217369 0.080747 H\n0.395913 0.782631 0.919253 H\n0.527386 0.480720 0.267463 H\n0.472614 0.519280 0.732537 H\n0.582532 0.146762 0.376569 H\n0.417468 0.853238 0.623431 H\n0.198124 0.045747 0.482708 H\n0.801876 0.954253 0.517292 H\n0.885378 0.312400 0.445283 H\n0.114622 0.687600 0.554717 H\n0.091924 0.586609 0.308401 H\n0.908076 0.413391 0.691599 H\n0.262557 0.373222 0.526448 H\n0.737443 0.626778 0.473552 H\n0.247525 0.224672 0.125997 C\n0.752475 0.775328 0.874003 C\n0.340106 0.108517 0.244001 C\n0.659894 0.891483 0.755999 C\n",
"nsites": 48,
"nelements": 4,
"elements": [
"B",
"Te",
"H",
"C"
],
"chemical_system": "B-C-H-Te",
"density": 2.0731929900559165,
"density_atomic": 0.07539841401236148,
"volume": 636.6181653652616,
"volume_molar": 7.987092087922004,
"formula_full": "B20 Te4 H20 C4",
"formula_reduced": "B5TeH5C",
"formula_anonymous": "ABC5D5",
"energy": -257.71045525,
"energy_per_atom": -5.3689678177083335,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -252.44245525,
"band_gap": 2.1558,
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"is_magnetic": false,
"total_magnetization": 0.0008287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.443000Z",
"spacegroup": 2
}
]
}