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{
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"results": [
{
"id": "mp-753243",
"created_at": "2022-09-04T14:48:16.567699Z",
"structure_string": "Li6 Fe5 Ni1 O12\n1.0\n4.364774 2.511715 0.000000\n-4.364774 2.511715 0.000000\n0.000000 1.484181 9.890780\nLi Fe Ni O\n6 5 1 12\ndirect\n0.112457 0.113845 0.746142 Li\n0.561781 0.231400 0.258169 Li\n0.226004 0.556699 0.260924 Li\n0.768600 0.438219 0.741831 Li\n0.443301 0.773996 0.739076 Li\n0.886155 0.887543 0.253858 Li\n0.499581 0.500419 0.500000 Fe\n0.833887 0.166113 0.500000 Fe\n0.166003 0.833997 0.500000 Fe\n0.667315 0.332685 0.000000 Fe\n0.332633 0.667367 0.000000 Fe\n0.999379 0.000621 0.000000 Ni\n0.216173 0.216484 0.384207 O\n0.709585 0.055946 0.888452 O\n0.016473 0.689017 0.890845 O\n0.467433 0.150489 0.616130 O\n0.152470 0.468797 0.616768 O\n0.382666 0.362969 0.891437 O\n0.637031 0.617334 0.108563 O\n0.849511 0.532567 0.383870 O\n0.531203 0.847530 0.383232 O\n0.944054 0.290415 0.111548 O\n0.310983 0.983527 0.109155 O\n0.783516 0.783827 0.615793 O\n",
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"formula_full": "Li6 Fe5 Ni1 O12",
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{
"id": "mp-1110910",
"created_at": "2022-09-04T14:48:16.569132Z",
"structure_string": "K2 Cu1 Bi1 Br6\n1.0\n0.000000 5.518150 5.518150\n5.518150 0.000000 5.518150\n5.518150 5.518150 0.000000\nK Cu Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.739298 0.260702 0.260702 Br\n0.260702 0.260702 0.739298 Br\n0.260702 0.739298 0.739298 Br\n0.260702 0.739298 0.260702 Br\n0.739298 0.260702 0.739298 Br\n0.739298 0.739298 0.260702 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
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"density": 4.101980574355043,
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"volume": 336.0551079005368,
"volume_molar": 20.237711628940207,
"formula_full": "K2 Cu1 Bi1 Br6",
"formula_reduced": "K2CuBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -33.43434288,
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"updated_at": "2021-11-28T01:38:35.923000Z",
"spacegroup": 225
},
{
"id": "mp-625320",
"created_at": "2022-09-04T14:48:16.587509Z",
"structure_string": "Al2 H6 O6\n1.0\n5.062902 0.000000 0.000000\n2.460607 4.520353 0.000000\n2.400071 1.424597 4.851036\nAl H O\n2 6 6\ndirect\n0.325214 0.333105 0.006705 Al\n0.674786 0.666895 0.993295 Al\n0.497472 0.846204 0.405259 H\n0.502528 0.153796 0.594741 H\n0.152732 0.625303 0.366849 H\n0.847268 0.374697 0.633151 H\n0.893034 0.136135 0.228619 H\n0.106966 0.863865 0.771381 H\n0.565864 0.936177 0.207479 O\n0.434136 0.063823 0.792521 O\n0.312340 0.554331 0.209294 O\n0.687660 0.445669 0.790706 O\n0.919842 0.313753 0.223232 O\n0.080158 0.686247 0.776768 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"H",
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],
"chemical_system": "Al-H-O",
"density": 2.3333889659208586,
"density_atomic": 0.1261019104816024,
"volume": 111.02131558936631,
"volume_molar": 4.775614213139616,
"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -85.70462256,
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"updated_at": "2021-11-28T01:40:01.992000Z",
"spacegroup": 2
},
{
"id": "mp-8885",
"created_at": "2022-09-04T14:48:17.172575Z",
"structure_string": "Ba4 Cd4 S8\n1.0\n4.225942 0.000000 0.000000\n0.000000 7.462608 0.000000\n0.000000 0.000000 14.263827\nBa Cd S\n4 4 8\ndirect\n0.750000 0.154700 0.640370 Ba\n0.250000 0.845300 0.359630 Ba\n0.750000 0.654700 0.859630 Ba\n0.250000 0.345300 0.140370 Ba\n0.750000 0.326658 0.381279 Cd\n0.750000 0.826658 0.118721 Cd\n0.250000 0.673342 0.618721 Cd\n0.250000 0.173342 0.881279 Cd\n0.750000 0.263899 0.969937 S\n0.250000 0.736101 0.030063 S\n0.750000 0.763899 0.530063 S\n0.250000 0.236101 0.469937 S\n0.250000 0.422855 0.737776 S\n0.750000 0.077145 0.237776 S\n0.250000 0.922855 0.762224 S\n0.750000 0.577145 0.262224 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cd",
"S"
],
"chemical_system": "Ba-Cd-S",
"density": 4.634532205928844,
"density_atomic": 0.03556884462321974,
"volume": 449.8318730756585,
"volume_molar": 16.930942862475437,
"formula_full": "Ba4 Cd4 S8",
"formula_reduced": "BaCdS2",
"formula_anonymous": "ABC2",
"energy": -69.94855749,
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"updated_at": "2021-11-28T01:38:48.170000Z",
"spacegroup": 62
},
{
"id": "mp-1177922",
"created_at": "2022-09-04T14:48:17.238790Z",
"structure_string": "Li8 Mn12 V4 O32\n1.0\n8.175012 0.000000 0.000000\n0.000000 8.575679 0.000000\n0.000000 0.000000 8.620053\nLi Mn V O\n8 12 4 32\ndirect\n0.497837 0.993389 0.502531 Li\n0.754763 0.248120 0.749075 Li\n0.245237 0.748120 0.750925 Li\n0.502163 0.493389 0.997469 Li\n0.002163 0.006611 0.002531 Li\n0.745237 0.751880 0.249075 Li\n0.254763 0.251880 0.250925 Li\n0.997837 0.506611 0.497469 Li\n0.622290 0.625110 0.631229 Mn\n0.875435 0.867958 0.618505 Mn\n0.126642 0.121283 0.621218 Mn\n0.873358 0.621283 0.878782 Mn\n0.124565 0.367958 0.881495 Mn\n0.377710 0.125110 0.868771 Mn\n0.877710 0.374890 0.131229 Mn\n0.624565 0.132042 0.118505 Mn\n0.373358 0.878717 0.121218 Mn\n0.626642 0.378717 0.378782 Mn\n0.375435 0.632042 0.381495 Mn\n0.122290 0.874890 0.368771 Mn\n0.367788 0.378724 0.625880 V\n0.632212 0.878724 0.874120 V\n0.132212 0.621276 0.125880 V\n0.867788 0.121276 0.374120 V\n0.613758 0.396361 0.617251 O\n0.388739 0.608485 0.631831 O\n0.110400 0.871228 0.594410 O\n0.634134 0.853207 0.640661 O\n0.891023 0.106295 0.605923 O\n0.861031 0.635975 0.643233 O\n0.147871 0.374196 0.623751 O\n0.365692 0.138670 0.639539 O\n0.634308 0.638670 0.860461 O\n0.852129 0.874196 0.876249 O\n0.138969 0.135975 0.856767 O\n0.108977 0.606295 0.894077 O\n0.365866 0.353207 0.859339 O\n0.889600 0.371228 0.905590 O\n0.611261 0.108485 0.868169 O\n0.386242 0.896361 0.882749 O\n0.886242 0.603639 0.117251 O\n0.111261 0.391515 0.131831 O\n0.389600 0.128772 0.094410 O\n0.865866 0.146793 0.140661 O\n0.608977 0.893705 0.105923 O\n0.638969 0.364025 0.143233 O\n0.352129 0.625804 0.123751 O\n0.134308 0.861330 0.139539 O\n0.865692 0.361330 0.360461 O\n0.647871 0.125804 0.376249 O\n0.361031 0.864025 0.356767 O\n0.391023 0.393705 0.394077 O\n0.134134 0.646793 0.359339 O\n0.610400 0.628772 0.405590 O\n0.888739 0.891515 0.368169 O\n0.113758 0.103639 0.382749 O\n",
"nsites": 56,
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"elements": [
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"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.930788012352561,
"density_atomic": 0.09266616193897151,
"volume": 604.3198383125086,
"volume_molar": 6.498748447104229,
"formula_full": "Li8 Mn12 V4 O32",
"formula_reduced": "Li2Mn3VO8",
"formula_anonymous": "AB2C3D8",
"energy": -442.77435904,
"energy_per_atom": -7.906684982857143,
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"spacegroup": 19
},
{
"id": "mp-757783",
"created_at": "2022-09-04T14:48:17.245531Z",
"structure_string": "Li4 Ti3 Cu3 W2 O16\n1.0\n2.983349 5.221330 0.000000\n-2.983349 5.221330 0.000000\n0.000000 0.440183 10.027469\nLi Ti Cu W O\n4 3 3 2 16\ndirect\n0.664924 0.664924 0.089380 Li\n0.992465 0.992465 0.024462 Li\n0.000593 0.000593 0.509857 Li\n0.331944 0.331944 0.585062 Li\n0.343485 0.848936 0.781008 Ti\n0.848936 0.343485 0.781008 Ti\n0.178082 0.178082 0.265596 Ti\n0.829255 0.829255 0.795292 Cu\n0.173737 0.661497 0.300104 Cu\n0.661497 0.173737 0.300104 Cu\n0.665503 0.665503 0.509857 W\n0.349037 0.349037 0.015613 W\n0.355978 0.840271 0.414978 O\n0.520172 0.520172 0.662455 O\n0.652569 0.652569 0.888517 O\n0.003653 0.003653 0.700903 O\n0.004039 0.004039 0.215497 O\n0.840271 0.355978 0.414978 O\n0.494925 0.962389 0.651343 O\n0.962389 0.494925 0.651343 O\n0.168459 0.168459 0.890144 O\n0.830013 0.830013 0.436214 O\n0.031560 0.455697 0.134460 O\n0.455697 0.031560 0.134460 O\n0.320620 0.320620 0.382564 O\n0.180250 0.660175 0.911423 O\n0.479138 0.479138 0.133977 O\n0.660175 0.180250 0.911423 O\n",
"nsites": 28,
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"density": 5.239328229005525,
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"formula_full": "Li4 Ti3 Cu3 W2 O16",
"formula_reduced": "Li4Ti3Cu3(WO8)2",
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"updated_at": "2021-11-28T01:38:45.843000Z",
"spacegroup": 8
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{
"id": "mp-1178724",
"created_at": "2022-09-04T14:48:17.279459Z",
"structure_string": "Zn8 P4 O26\n1.0\n5.298795 0.000000 0.000000\n0.000000 10.463676 0.000000\n0.000000 5.946851 9.762552\nZn P O\n8 4 26\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.047431 0.000000 0.750000 Zn\n0.952569 0.000000 0.250000 Zn\n0.696412 0.711911 0.001537 Zn\n0.696412 0.288089 0.498463 Zn\n0.303588 0.288089 0.998463 Zn\n0.303588 0.711911 0.501537 Zn\n0.517636 0.807697 0.706160 P\n0.517636 0.192303 0.793840 P\n0.482364 0.192303 0.293840 P\n0.482364 0.807697 0.206160 P\n0.285717 0.912791 0.663280 O\n0.285717 0.087209 0.836720 O\n0.714283 0.087209 0.336720 O\n0.714283 0.912791 0.163280 O\n0.767776 0.901351 0.669187 O\n0.767776 0.098649 0.830813 O\n0.232224 0.098649 0.330813 O\n0.232224 0.901351 0.169187 O\n0.522038 0.697164 0.862832 O\n0.522038 0.302836 0.637168 O\n0.477962 0.302836 0.137168 O\n0.477962 0.697164 0.362832 O\n0.521320 0.723053 0.629316 O\n0.521320 0.276947 0.870684 O\n0.478680 0.276947 0.370684 O\n0.478680 0.723053 0.129316 O\n0.978220 0.846366 0.945033 O\n0.978220 0.153634 0.554967 O\n0.021780 0.153634 0.054967 O\n0.021780 0.846366 0.445033 O\n0.898432 0.508399 0.148265 O\n0.898432 0.491601 0.351735 O\n0.101568 0.491601 0.851735 O\n0.101568 0.508399 0.648265 O\n0.971448 0.500000 0.750000 O\n0.028552 0.500000 0.250000 O\n",
"nsites": 38,
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"elements": [
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"volume": 541.2834662459269,
"volume_molar": 8.57811901261495,
"formula_full": "Zn8 P4 O26",
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"energy": -207.22126702,
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"spacegroup": 13
},
{
"id": "mp-1324481",
"created_at": "2022-09-04T14:48:16.588114Z",
"structure_string": "Mg4 Ag8 P8 O36\n1.0\n6.533796 0.000000 0.000000\n0.000000 6.924415 0.000000\n0.000000 0.000000 15.894038\nMg Ag P O\n4 8 8 36\ndirect\n0.750000 0.887983 0.225154 Mg\n0.750000 0.612017 0.725154 Mg\n0.250000 0.387983 0.274846 Mg\n0.250000 0.112017 0.774846 Mg\n0.750000 0.370385 0.118632 Ag\n0.250000 0.629615 0.881368 Ag\n0.250000 0.870385 0.381368 Ag\n0.750000 0.129615 0.618632 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.250000 0.383876 0.078683 P\n0.750000 0.616124 0.921317 P\n0.750000 0.883876 0.421317 P\n0.250000 0.116124 0.578683 P\n0.750000 0.386021 0.292705 P\n0.750000 0.113979 0.792705 P\n0.250000 0.886021 0.207295 P\n0.250000 0.613979 0.707295 P\n0.453802 0.606747 0.658577 O\n0.953802 0.393253 0.341423 O\n0.546198 0.106747 0.841423 O\n0.046198 0.893253 0.158577 O\n0.546198 0.393253 0.341423 O\n0.046198 0.606747 0.658577 O\n0.453802 0.893253 0.158577 O\n0.953802 0.106747 0.841423 O\n0.250000 0.301668 0.522313 O\n0.750000 0.698332 0.477687 O\n0.750000 0.801668 0.977687 O\n0.250000 0.198332 0.022313 O\n0.750000 0.109008 0.060182 O\n0.250000 0.890992 0.939818 O\n0.250000 0.609008 0.439818 O\n0.750000 0.390992 0.560182 O\n0.750000 0.195454 0.237929 O\n0.250000 0.804546 0.762071 O\n0.250000 0.695454 0.262071 O\n0.750000 0.304546 0.737929 O\n0.073983 0.122904 0.644464 O\n0.573983 0.877096 0.355536 O\n0.926017 0.622904 0.855536 O\n0.426017 0.377096 0.144464 O\n0.926017 0.877096 0.355536 O\n0.426017 0.122904 0.644464 O\n0.073983 0.377096 0.144464 O\n0.573983 0.622904 0.855536 O\n0.750000 0.442512 0.979248 O\n0.250000 0.063038 0.272778 O\n0.250000 0.436962 0.772778 O\n0.750000 0.563038 0.227222 O\n0.750000 0.057488 0.479248 O\n0.250000 0.942512 0.520752 O\n0.250000 0.557488 0.020752 O\n0.750000 0.936962 0.727222 O\n",
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],
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"volume": 719.089431899501,
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"formula_full": "Mg4 Ag8 P8 O36",
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"energy": -354.66558578,
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},
{
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{
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}