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{
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"structure_string": "Sm8 Ag8 S16\n1.0\n7.763330 0.000000 0.000000\n0.000000 7.766791 0.000000\n0.000000 0.028255 13.123402\nSm Ag S\n8 8 16\ndirect\n0.504943 0.745702 0.003861 Sm\n0.004943 0.254298 0.996139 Sm\n0.257010 0.003001 0.753166 Sm\n0.757010 0.996999 0.246834 Sm\n0.748278 0.503360 0.746890 Sm\n0.248278 0.496640 0.253110 Sm\n0.002872 0.753010 0.503360 Sm\n0.502872 0.246990 0.496640 Sm\n0.250596 0.498400 0.798519 Ag\n0.750596 0.501600 0.201481 Ag\n0.753175 0.997089 0.689203 Ag\n0.253175 0.002911 0.310797 Ag\n0.001778 0.755181 0.043771 Ag\n0.501778 0.244819 0.956229 Ag\n0.500786 0.741410 0.541495 Ag\n0.000786 0.258590 0.458505 Ag\n0.783584 0.029934 0.462667 S\n0.283584 0.970066 0.537333 S\n0.227847 0.475413 0.469198 S\n0.727847 0.524587 0.530802 S\n0.527924 0.721973 0.219602 S\n0.027924 0.278027 0.780398 S\n0.472559 0.721920 0.788763 S\n0.972559 0.278080 0.211237 S\n0.976834 0.779398 0.718426 S\n0.476834 0.220602 0.281574 S\n0.532874 0.221860 0.711156 S\n0.032874 0.778140 0.288844 S\n0.278948 0.023434 0.968511 S\n0.778948 0.976566 0.031489 S\n0.722993 0.469083 0.961655 S\n0.222993 0.530917 0.038345 S\n",
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},
{
"id": "mp-570838",
"created_at": "2022-09-04T14:39:13.426653Z",
"structure_string": "Cd2 Hg8 As4 I8\n1.0\n13.428126 0.000000 0.000000\n0.000000 8.223313 0.000000\n0.000000 3.793447 7.399799\nCd Hg As I\n2 8 4 8\ndirect\n0.835822 0.000631 0.002034 Cd\n0.335822 0.999369 0.997966 Cd\n0.790701 0.673827 0.667817 Hg\n0.549773 0.027398 0.574116 Hg\n0.049773 0.972602 0.425884 Hg\n0.555076 0.513301 0.053994 Hg\n0.290701 0.326173 0.332183 Hg\n0.021547 0.474723 0.447729 Hg\n0.521547 0.525277 0.552271 Hg\n0.055076 0.486699 0.946006 Hg\n0.479408 0.348663 0.373308 As\n0.602629 0.689795 0.717737 As\n0.979408 0.651337 0.626692 As\n0.102629 0.310205 0.282263 As\n0.242601 0.323960 0.743943 I\n0.312725 0.708408 0.911595 I\n0.040286 0.885960 0.064574 I\n0.742601 0.676040 0.256057 I\n0.540286 0.114040 0.935426 I\n0.812725 0.291592 0.088405 I\n0.808162 0.119587 0.630127 I\n0.308162 0.880413 0.369873 I\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "As-Cd-Hg-I",
"density": 6.390187402638422,
"density_atomic": 0.02692405871672759,
"volume": 817.1130597903378,
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"formula_full": "Cd2 Hg8 As4 I8",
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"updated_at": "2021-11-28T01:34:41.149000Z",
"spacegroup": 4
},
{
"id": "mp-865095",
"created_at": "2022-09-04T14:39:13.532060Z",
"structure_string": "Na1 Ga1 H8 N2 F6\n1.0\n0.000000 4.285644 4.285644\n4.285644 0.000000 4.285644\n4.285644 4.285644 0.000000\nNa Ga H N F\n1 1 8 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.180658 0.180658 0.458027 H\n0.180658 0.458027 0.180658 H\n0.458027 0.180658 0.180658 H\n0.180658 0.180658 0.180658 H\n0.819342 0.819342 0.819342 H\n0.541973 0.819342 0.819342 H\n0.819342 0.541973 0.819342 H\n0.819342 0.819342 0.541973 H\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.775253 0.224747 0.775253 F\n0.224747 0.775253 0.775253 F\n0.775253 0.775253 0.224747 F\n0.224747 0.224747 0.775253 F\n0.775253 0.224747 0.224747 F\n0.224747 0.775253 0.224747 F\n",
"nsites": 18,
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"elements": [
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"Ga",
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],
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"density_atomic": 0.11433895871784497,
"volume": 157.4266566867967,
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"formula_full": "Na1 Ga1 H8 N2 F6",
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"energy": -90.24703903,
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"total_magnetization": 2.85e-05,
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"updated_at": "2021-11-28T01:34:32.711000Z",
"spacegroup": 225
},
{
"id": "mp-1228754",
"created_at": "2022-09-04T14:39:13.501465Z",
"structure_string": "Ba4 La6 Ti6 Nb2 O30\n1.0\n2.833828 -4.908334 0.000000\n2.833828 4.908334 0.000000\n0.000000 0.000000 23.423487\nBa La Ti Nb O\n4 6 6 2 30\ndirect\n0.333333 0.666667 0.038611 Ba\n0.333333 0.666667 0.538611 Ba\n0.666667 0.333333 0.965943 Ba\n0.666667 0.333333 0.465943 Ba\n0.666667 0.333333 0.139301 La\n0.666667 0.333333 0.639301 La\n0.333333 0.666667 0.853355 La\n0.333333 0.666667 0.353355 La\n0.000000 0.000000 0.248129 La\n0.000000 0.000000 0.748129 La\n0.333333 0.666667 0.198390 Ti\n0.333333 0.666667 0.698390 Ti\n0.666667 0.333333 0.796812 Ti\n0.666667 0.333333 0.296812 Ti\n0.000000 0.000000 0.096420 Ti\n0.000000 0.000000 0.596420 Ti\n0.000000 0.000000 0.902462 Nb\n0.000000 0.000000 0.402462 Nb\n0.218029 0.886870 0.159272 O\n0.668841 0.781971 0.159272 O\n0.113130 0.331159 0.159272 O\n0.218029 0.331159 0.659272 O\n0.113130 0.781971 0.659272 O\n0.668841 0.886870 0.659272 O\n0.777170 0.106203 0.841682 O\n0.329033 0.222830 0.841682 O\n0.893797 0.670967 0.841682 O\n0.777170 0.670967 0.341682 O\n0.893797 0.222830 0.341682 O\n0.329033 0.106203 0.341682 O\n0.657720 0.797184 0.938419 O\n0.139465 0.342280 0.938419 O\n0.202816 0.860535 0.938419 O\n0.657720 0.860535 0.438419 O\n0.202816 0.342280 0.438419 O\n0.139465 0.797184 0.438419 O\n0.334322 0.194878 0.062437 O\n0.860556 0.665678 0.062437 O\n0.805122 0.139444 0.062437 O\n0.334322 0.139444 0.562437 O\n0.805122 0.665678 0.562437 O\n0.860556 0.194878 0.562437 O\n0.557977 0.999136 0.251714 O\n0.441159 0.442023 0.251714 O\n0.000864 0.558841 0.251714 O\n0.557977 0.558841 0.751714 O\n0.000864 0.442023 0.751714 O\n0.441159 0.999136 0.751714 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 5.952288972711102,
"density_atomic": 0.07366345745107103,
"volume": 651.6120972448613,
"volume_molar": 8.17520785526534,
"formula_full": "Ba4 La6 Ti6 Nb2 O30",
"formula_reduced": "Ba2La3Ti3NbO15",
"formula_anonymous": "AB2C3D3E15",
"energy": -426.3588642100001,
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"updated_at": "2021-11-28T01:34:26.129000Z",
"spacegroup": 158
},
{
"id": "mp-1030631",
"created_at": "2022-09-04T14:39:15.638984Z",
"structure_string": "Mg3 Mn1 O4\n1.0\n4.337099 0.000000 0.000000\n0.000000 4.337099 0.000000\n0.000000 0.000000 4.337099\nMg Mn O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Mg-Mn-O",
"density": 3.9049399012256973,
"density_atomic": 0.09806002060675192,
"volume": 81.5826873225148,
"volume_molar": 6.141280332940646,
"formula_full": "Mg3 Mn1 O4",
"formula_reduced": "Mg3MnO4",
"formula_anonymous": "AB3C4",
"energy": -55.76421404,
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"updated_at": "2021-11-28T01:34:41.168000Z",
"spacegroup": 221
},
{
"id": "mp-1203168",
"created_at": "2022-09-04T14:39:13.585345Z",
"structure_string": "Sn8 H48 C16 Cl8 O4\n1.0\n19.487951 0.000000 0.000000\n0.000000 7.485259 0.000000\n0.000000 3.193885 8.734066\nSn H C Cl O\n8 48 16 8 4\ndirect\n0.537273 0.521165 0.158690 Sn\n0.037273 0.478835 0.341310 Sn\n0.462727 0.478835 0.841310 Sn\n0.962727 0.521165 0.658690 Sn\n0.658269 0.584034 0.844792 Sn\n0.158269 0.415966 0.655208 Sn\n0.341731 0.415966 0.155208 Sn\n0.841731 0.584034 0.344792 Sn\n0.512917 0.165202 0.357535 H\n0.012917 0.834798 0.142465 H\n0.487083 0.834798 0.642465 H\n0.987083 0.165202 0.857535 H\n0.584893 0.267667 0.422206 H\n0.084893 0.732333 0.077794 H\n0.415107 0.732333 0.577794 H\n0.915107 0.267667 0.922206 H\n0.595781 0.174212 0.269769 H\n0.095781 0.825788 0.230231 H\n0.404219 0.825788 0.730231 H\n0.904219 0.174212 0.769769 H\n0.456765 0.791780 0.204535 H\n0.956765 0.208220 0.295465 H\n0.543235 0.208220 0.795465 H\n0.043235 0.791780 0.704535 H\n0.530247 0.900272 0.088244 H\n0.030247 0.099728 0.411756 H\n0.469753 0.099728 0.911756 H\n0.969753 0.900272 0.588244 H\n0.539120 0.789006 0.291689 H\n0.039120 0.210994 0.208311 H\n0.460880 0.210994 0.708311 H\n0.960880 0.789006 0.791689 H\n0.718209 0.258281 0.842496 H\n0.218209 0.741719 0.657504 H\n0.281791 0.741719 0.157504 H\n0.781791 0.258281 0.342496 H\n0.683699 0.227398 0.029340 H\n0.183699 0.772602 0.470660 H\n0.316301 0.772602 0.970660 H\n0.816301 0.227398 0.529340 H\n0.764040 0.348402 0.971608 H\n0.264040 0.651598 0.528392 H\n0.235960 0.651598 0.028392 H\n0.735960 0.348402 0.471608 H\n0.683653 0.923262 0.624137 H\n0.183653 0.076738 0.875863 H\n0.316347 0.076738 0.375863 H\n0.816347 0.923262 0.124137 H\n0.734724 0.903068 0.790444 H\n0.234724 0.096932 0.709556 H\n0.265276 0.096932 0.209556 H\n0.765276 0.903068 0.290444 H\n0.645155 0.958742 0.788688 H\n0.145155 0.041258 0.711312 H\n0.354845 0.041258 0.211312 H\n0.854845 0.958742 0.288688 H\n0.560308 0.246787 0.323200 C\n0.060308 0.753213 0.176800 C\n0.439692 0.753213 0.676800 C\n0.939692 0.246787 0.823200 C\n0.512192 0.784782 0.189279 C\n0.012192 0.215218 0.310721 C\n0.487808 0.215218 0.810721 C\n0.987808 0.784782 0.689279 C\n0.713452 0.320633 0.932852 C\n0.213452 0.679367 0.567148 C\n0.286548 0.679367 0.067148 C\n0.786548 0.320633 0.432852 C\n0.684004 0.880487 0.749320 C\n0.184004 0.119513 0.750680 C\n0.315996 0.119513 0.250680 C\n0.815996 0.880487 0.249320 C\n0.669864 0.619647 0.132782 Cl\n0.169864 0.380353 0.367218 Cl\n0.330136 0.380353 0.867218 Cl\n0.830136 0.619647 0.632782 Cl\n0.614017 0.554606 0.604412 Cl\n0.114017 0.445394 0.895588 Cl\n0.385983 0.445394 0.395588 Cl\n0.885983 0.554606 0.104412 Cl\n0.559118 0.540401 0.933647 O\n0.059118 0.459599 0.566353 O\n0.440882 0.459599 0.066353 O\n0.940882 0.540401 0.433647 O\n",
"nsites": 84,
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"elements": [
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],
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"volume": 1274.0588251811755,
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"formula_full": "Sn8 H48 C16 Cl8 O4",
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"spacegroup": 14
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{
"id": "mp-1342178",
"created_at": "2022-09-04T14:39:13.709536Z",
"structure_string": "Mg4 Sb4 O12\n1.0\n7.950041 0.000000 0.000000\n0.000000 5.549974 0.000000\n0.000000 0.175816 5.562484\nMg Sb O\n4 4 12\ndirect\n0.250000 0.508798 0.466513 Mg\n0.750000 0.491202 0.533487 Mg\n0.250000 0.978876 0.974178 Mg\n0.750000 0.021124 0.025822 Mg\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.570262 0.690363 0.351104 O\n0.931497 0.860992 0.818310 O\n0.070262 0.309637 0.648896 O\n0.431497 0.139008 0.181690 O\n0.568503 0.860992 0.818310 O\n0.068503 0.139008 0.181690 O\n0.750000 0.137837 0.402935 O\n0.929738 0.690363 0.351104 O\n0.250000 0.638161 0.115534 O\n0.429738 0.309637 0.648896 O\n0.250000 0.862163 0.597065 O\n0.750000 0.361839 0.884466 O\n",
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{
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