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{
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"results": [
{
"id": "mp-753407",
"created_at": "2022-09-04T14:39:38.314748Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-0.000065 4.959359 -0.000178\n-4.800767 -2.479614 -0.056790\n-0.922608 -0.000425 12.705250\nLi Fe P O\n4 4 4 16\ndirect\n0.323985 0.644607 0.373975 Li\n0.323899 0.644062 0.874138 Li\n0.679379 0.355387 0.126025 Li\n0.679837 0.355939 0.625861 Li\n0.983231 0.998286 0.000254 Fe\n0.984884 0.001656 0.499748 Fe\n0.961461 0.000070 0.749989 Fe\n0.960401 0.999968 0.250017 Fe\n0.318543 0.625225 0.121885 P\n0.319618 0.625304 0.621979 P\n0.693313 0.374776 0.378113 P\n0.694313 0.374695 0.878019 P\n0.903103 0.704844 0.370291 O\n0.904417 0.705094 0.870929 O\n0.198267 0.295158 0.129722 O\n0.199336 0.294909 0.629080 O\n0.503782 0.735192 0.220936 O\n0.505369 0.734886 0.721018 O\n0.768585 0.264827 0.279064 O\n0.770471 0.265132 0.778979 O\n0.515046 0.728232 0.020262 O\n0.518030 0.729719 0.520601 O\n0.786828 0.271746 0.479738 O\n0.788337 0.270257 0.979397 O\n0.063475 0.718630 0.116790 O\n0.064114 0.717343 0.617264 O\n0.344855 0.281385 0.383200 O\n0.346783 0.282671 0.882725 O\n",
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
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},
{
"id": "mp-758041",
"created_at": "2022-09-04T14:39:37.972408Z",
"structure_string": "Li6 V2 C6 O18\n1.0\n3.717770 -4.683670 0.000000\n3.717770 4.683670 0.000000\n0.000000 0.000000 10.223785\nLi V C O\n6 2 6 18\ndirect\n0.105550 0.105550 0.000000 Li\n0.357070 0.397931 0.250000 Li\n0.168186 0.724836 0.250000 Li\n0.105550 0.105550 0.500000 Li\n0.724836 0.168186 0.750000 Li\n0.397931 0.357070 0.750000 Li\n0.682656 0.112917 0.250000 V\n0.112917 0.682656 0.750000 V\n0.574254 0.159287 0.015995 C\n0.742459 0.709284 0.250000 C\n0.574254 0.159287 0.484005 C\n0.159287 0.574254 0.515995 C\n0.709284 0.742459 0.750000 C\n0.159287 0.574254 0.984005 C\n0.776122 0.132086 0.052967 O\n0.429306 0.153840 0.115181 O\n0.183846 0.517940 0.100669 O\n0.765564 0.504057 0.250000 O\n0.918244 0.889152 0.250000 O\n0.542394 0.763106 0.250000 O\n0.183846 0.517940 0.399331 O\n0.429306 0.153840 0.384819 O\n0.776122 0.132086 0.447033 O\n0.132086 0.776122 0.552967 O\n0.153840 0.429306 0.615181 O\n0.517940 0.183846 0.600669 O\n0.763106 0.542394 0.750000 O\n0.504057 0.765564 0.750000 O\n0.889152 0.918244 0.750000 O\n0.517940 0.183846 0.899331 O\n0.153840 0.429306 0.884819 O\n0.132086 0.776122 0.947033 O\n",
"nsites": 32,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.348600399180341,
"density_atomic": 0.08987511682850824,
"volume": 356.0496067121623,
"volume_molar": 6.7005651536352575,
"formula_full": "Li6 V2 C6 O18",
"formula_reduced": "Li3V(CO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -242.33012522,
"energy_per_atom": -7.572816413125,
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"spacegroup": 40
},
{
"id": "mp-777258",
"created_at": "2022-09-04T14:39:33.825116Z",
"structure_string": "Ba12 Y4 F36\n1.0\n6.088652 0.000000 0.000000\n0.000000 10.317855 0.000000\n0.000000 0.000000 15.813372\nBa Y F\n12 4 36\ndirect\n0.750000 0.053945 0.908887 Ba\n0.750000 0.166391 0.472763 Ba\n0.250000 0.241555 0.671543 Ba\n0.750000 0.258445 0.171543 Ba\n0.250000 0.333609 0.972763 Ba\n0.250000 0.446055 0.408887 Ba\n0.750000 0.553945 0.591113 Ba\n0.750000 0.666391 0.027237 Ba\n0.250000 0.741555 0.828457 Ba\n0.750000 0.758445 0.328457 Ba\n0.250000 0.833609 0.527237 Ba\n0.250000 0.946055 0.091113 Ba\n0.250000 0.038231 0.317001 Y\n0.750000 0.461769 0.817001 Y\n0.250000 0.538231 0.182999 Y\n0.750000 0.961769 0.682999 Y\n0.496060 0.045232 0.596320 F\n0.003940 0.045232 0.596320 F\n0.008132 0.071283 0.219715 F\n0.491868 0.071283 0.219715 F\n0.750000 0.157855 0.737165 F\n0.250000 0.210704 0.836634 F\n0.497402 0.145372 0.037088 F\n0.002598 0.145372 0.037088 F\n0.250000 0.188975 0.412346 F\n0.750000 0.311025 0.912346 F\n0.997402 0.354628 0.537088 F\n0.502598 0.354628 0.537088 F\n0.750000 0.289296 0.336634 F\n0.250000 0.342145 0.237165 F\n0.991868 0.428717 0.719715 F\n0.508132 0.428717 0.719715 F\n0.996060 0.454768 0.096320 F\n0.503940 0.454768 0.096320 F\n0.496060 0.545232 0.903680 F\n0.003940 0.545232 0.903680 F\n0.008132 0.571283 0.280285 F\n0.491868 0.571283 0.280285 F\n0.750000 0.657855 0.762835 F\n0.250000 0.710704 0.663366 F\n0.497402 0.645372 0.462912 F\n0.002598 0.645372 0.462912 F\n0.250000 0.688975 0.087654 F\n0.750000 0.811025 0.587654 F\n0.997402 0.854628 0.962912 F\n0.502598 0.854628 0.962912 F\n0.750000 0.789296 0.163366 F\n0.250000 0.842145 0.262835 F\n0.508132 0.928717 0.780285 F\n0.991868 0.928717 0.780285 F\n0.996060 0.954768 0.403680 F\n0.503940 0.954768 0.403680 F\n",
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"Y",
"F"
],
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"density_atomic": 0.05234416584802585,
"volume": 993.424943497522,
"volume_molar": 11.50489393122524,
"formula_full": "Ba12 Y4 F36",
"formula_reduced": "Ba3YF9",
"formula_anonymous": "AB3C9",
"energy": -335.55906661,
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"updated_at": "2021-11-28T01:34:28.350000Z",
"spacegroup": 62
},
{
"id": "mp-1388164",
"created_at": "2022-09-04T14:39:33.004722Z",
"structure_string": "Sb4 O8\n1.0\n0.000000 4.748156 4.748156\n4.748156 0.000000 4.748156\n4.748156 4.748156 0.000000\nSb O\n4 8\ndirect\n0.125000 0.125000 0.125000 Sb\n0.125000 0.125000 0.625000 Sb\n0.125000 0.625000 0.125000 Sb\n0.625000 0.125000 0.125000 Sb\n0.939134 0.353622 0.353622 O\n0.353622 0.353622 0.353622 O\n0.310866 0.896378 0.896378 O\n0.896378 0.896378 0.310866 O\n0.896378 0.896378 0.896378 O\n0.896378 0.310866 0.896378 O\n0.353622 0.939134 0.353622 O\n0.353622 0.353622 0.939134 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-Sb",
"density": 4.770282910447498,
"density_atomic": 0.05605008980623844,
"volume": 214.09421539703555,
"volume_molar": 10.74421250852256,
"formula_full": "Sb4 O8",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
"energy": -73.24859373999999,
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"spacegroup": 227
},
{
"id": "mp-1238942",
"created_at": "2022-09-04T14:39:40.524096Z",
"structure_string": "Sb20 I4 O28\n1.0\n13.234716 0.000000 0.000000\n0.000000 7.069366 0.000000\n0.000000 5.923641 12.118281\nSb I O\n20 4 28\ndirect\n0.757077 0.084295 0.947259 Sb\n0.242923 0.084295 0.447259 Sb\n0.283912 0.117952 0.880472 Sb\n0.716088 0.117952 0.380472 Sb\n0.773067 0.855309 0.724657 Sb\n0.226933 0.855309 0.224657 Sb\n0.254973 0.839635 0.750429 Sb\n0.745027 0.839635 0.250429 Sb\n0.759796 0.443201 0.592021 Sb\n0.240204 0.443201 0.092021 Sb\n0.267129 0.402809 0.597739 Sb\n0.732871 0.402809 0.097739 Sb\n0.932329 0.214310 0.514464 Sb\n0.067671 0.214310 0.014464 Sb\n0.551594 0.099119 0.597334 Sb\n0.448406 0.099119 0.097334 Sb\n0.446468 0.751423 0.422358 Sb\n0.553532 0.751423 0.922358 Sb\n0.063938 0.737861 0.465923 Sb\n0.936062 0.737861 0.965923 Sb\n0.977083 0.505859 0.770416 I\n0.022917 0.505859 0.270416 I\n0.502269 0.504846 0.704381 I\n0.497731 0.504846 0.204381 I\n0.814930 0.862241 0.865163 O\n0.185070 0.862241 0.365163 O\n0.273117 0.114664 0.595697 O\n0.726883 0.114664 0.095697 O\n0.832137 0.024790 0.497932 O\n0.167863 0.024790 0.997932 O\n0.623996 0.959632 0.519845 O\n0.376004 0.959632 0.019845 O\n0.365338 0.905160 0.487140 O\n0.634662 0.905160 0.987140 O\n0.140179 0.877620 0.545805 O\n0.859821 0.877620 0.045805 O\n0.852687 0.485042 0.467574 O\n0.147313 0.485042 0.967574 O\n0.648119 0.342896 0.532248 O\n0.351881 0.342896 0.032248 O\n0.343740 0.521203 0.454930 O\n0.656260 0.521203 0.954930 O\n0.127931 0.454810 0.535010 O\n0.872069 0.454810 0.035010 O\n0.833787 0.154928 0.659285 O\n0.166213 0.154928 0.159285 O\n0.631236 0.951329 0.747743 O\n0.368764 0.951329 0.247743 O\n0.363943 0.919633 0.826717 O\n0.636057 0.919633 0.326717 O\n0.172755 0.999264 0.806657 O\n0.827245 0.999264 0.306657 O\n",
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"volume": 1133.7991104306768,
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"formula_full": "Sb20 I4 O28",
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{
"id": "mp-754370",
"created_at": "2022-09-04T14:39:33.007058Z",
"structure_string": "Ba6 Ge2 O10\n1.0\n-3.702065 3.702065 5.898933\n3.702065 -3.702065 5.898933\n3.702065 3.702065 -5.898933\nBa Ge O\n6 2 10\ndirect\n0.818437 0.318437 0.136874 Ba\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.318437 0.181563 0.500000 Ba\n0.681563 0.818437 0.500000 Ba\n0.181563 0.681563 0.863126 Ba\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.522931 0.022931 0.231058 O\n0.977069 0.208127 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.708127 0.477069 0.500000 O\n0.791873 0.291873 0.768942 O\n0.291873 0.522931 0.500000 O\n0.208127 0.708127 0.231058 O\n0.022931 0.791873 0.500000 O\n0.477069 0.977069 0.768942 O\n",
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"density": 5.7984548277458385,
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"volume": 323.3862380782023,
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"formula_full": "Ba6 Ge2 O10",
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"spacegroup": 140
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{
"id": "mp-23034",
"created_at": "2022-09-04T14:39:33.642569Z",
"structure_string": "Sr2 Zn2 Cl8\n1.0\n-3.281602 3.281602 7.314096\n3.281602 -3.281602 7.314096\n3.281602 3.281602 -7.314096\nSr Zn Cl\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.678654 0.575186 0.415697 Cl\n0.325186 0.409489 0.396532 Cl\n0.071346 0.674814 0.084303 Cl\n0.737043 0.321346 0.896532 Cl\n0.012957 0.928654 0.603468 Cl\n0.590511 0.987043 0.915697 Cl\n0.424814 0.840511 0.103468 Cl\n0.159489 0.262957 0.584303 Cl\n",
"nsites": 12,
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],
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"volume": 315.059415559523,
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"formula_full": "Sr2 Zn2 Cl8",
"formula_reduced": "SrZnCl4",
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"energy": -47.24402001,
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{
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