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{
"id": "mp-753560",
"created_at": "2022-09-04T14:43:34.220427Z",
"structure_string": "Li4 V4 P4 H4 O20\n1.0\n-0.722833 -1.959143 4.731207\n2.630513 5.162542 4.796853\n-7.555519 7.103163 0.064679\nLi V P H O\n4 4 4 4 20\ndirect\n0.134900 0.610626 0.214415 Li\n0.635617 0.110039 0.714166 Li\n0.864348 0.389882 0.785809 Li\n0.365124 0.889452 0.285611 Li\n0.499613 0.500212 0.499870 V\n0.750135 0.250013 0.250029 V\n0.249833 0.750001 0.749964 V\n0.000397 0.999778 0.000120 V\n0.379446 0.295967 0.935582 P\n0.878024 0.795716 0.435429 P\n0.622021 0.704321 0.064548 P\n0.120530 0.204000 0.564447 P\n0.162978 0.199359 0.141484 H\n0.664549 0.698621 0.641943 H\n0.835735 0.801160 0.858128 H\n0.336681 0.300872 0.358447 H\n0.453170 0.383879 0.337542 O\n0.953963 0.883270 0.838123 O\n0.546451 0.616444 0.661947 O\n0.046450 0.116361 0.162395 O\n0.434947 0.290691 0.087345 O\n0.933477 0.791097 0.586827 O\n0.566532 0.708996 0.913160 O\n0.065062 0.209240 0.412675 O\n0.804451 0.504608 0.157602 O\n0.303241 0.003375 0.657150 O\n0.196741 0.496546 0.842875 O\n0.695556 0.995435 0.342340 O\n0.207184 0.162181 0.910433 O\n0.706855 0.661188 0.410258 O\n0.793076 0.838972 0.089694 O\n0.292901 0.337643 0.589657 O\n0.655791 0.227743 0.889158 O\n0.155159 0.727527 0.389278 O\n0.344903 0.772518 0.110693 O\n0.844162 0.272265 0.610857 O\n",
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"spacegroup": 2
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{
"id": "mp-602268",
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"structure_string": "Zr8 In20 Ni4\n1.0\n10.168419 0.000000 0.000000\n0.000000 10.168419 0.000000\n0.000000 0.000000 6.793091\nZr In Ni\n8 20 4\ndirect\n0.198806 0.801194 0.000000 Zr\n0.698806 0.698806 0.500000 Zr\n0.162232 0.837768 0.500000 Zr\n0.337768 0.337768 0.000000 Zr\n0.801194 0.198806 0.000000 Zr\n0.662232 0.662232 0.000000 Zr\n0.837768 0.162232 0.500000 Zr\n0.301194 0.301194 0.500000 Zr\n0.201335 0.558408 0.721764 In\n0.298665 0.058408 0.221764 In\n0.500000 0.500000 0.297883 In\n0.441592 0.798665 0.721764 In\n0.558408 0.201335 0.278236 In\n0.798665 0.441592 0.721764 In\n0.941592 0.701335 0.778236 In\n0.798665 0.441592 0.278236 In\n0.941592 0.701335 0.221764 In\n0.298665 0.058408 0.778236 In\n0.558408 0.201335 0.721764 In\n0.058408 0.298665 0.778236 In\n0.000000 0.000000 0.797883 In\n0.701335 0.941592 0.221764 In\n0.201335 0.558408 0.278236 In\n0.441592 0.798665 0.278236 In\n0.058408 0.298665 0.221764 In\n0.000000 0.000000 0.202117 In\n0.701335 0.941592 0.778236 In\n0.500000 0.500000 0.702117 In\n0.113329 0.113329 0.500000 Ni\n0.886671 0.886671 0.500000 Ni\n0.613329 0.386671 0.000000 Ni\n0.386671 0.613329 0.000000 Ni\n",
"nsites": 32,
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"elements": [
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],
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"density": 7.709313175024438,
"density_atomic": 0.0455591569401902,
"volume": 702.3834976140893,
"volume_molar": 13.218288406666156,
"formula_full": "Zr8 In20 Ni4",
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"energy": -155.33608353,
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"updated_at": "2021-11-28T01:36:19.251000Z",
"spacegroup": 136
},
{
"id": "mp-19180",
"created_at": "2022-09-04T14:43:34.227773Z",
"structure_string": "V2 Fe2 Mo2 O14\n1.0\n5.653626 0.000000 0.000000\n-1.348020 6.677608 0.000000\n-0.024773 -0.826199 8.007602\nV Fe Mo O\n2 2 2 14\ndirect\n0.691993 0.760966 0.335835 V\n0.308007 0.239034 0.664165 V\n0.171872 0.691580 0.595513 Fe\n0.828128 0.308420 0.404487 Fe\n0.703252 0.786187 0.890555 Mo\n0.296748 0.213813 0.109445 Mo\n0.778486 0.045289 0.896180 O\n0.221514 0.954711 0.103820 O\n0.427970 0.703692 0.769153 O\n0.572030 0.296308 0.230847 O\n0.932590 0.683205 0.781537 O\n0.067410 0.316795 0.218463 O\n0.204325 0.990010 0.612821 O\n0.795675 0.009990 0.387179 O\n0.107550 0.375845 0.576487 O\n0.892450 0.624155 0.423513 O\n0.415288 0.694483 0.417594 O\n0.665193 0.707609 0.108928 O\n0.584712 0.305517 0.582406 O\n0.334807 0.292391 0.891072 O\n",
"nsites": 20,
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"elements": [
"V",
"Fe",
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"O"
],
"chemical_system": "Fe-Mo-O-V",
"density": 3.4574517957943174,
"density_atomic": 0.06615756618575658,
"volume": 302.30858166463065,
"volume_molar": 9.102724158701804,
"formula_full": "V2 Fe2 Mo2 O14",
"formula_reduced": "VFeMoO7",
"formula_anonymous": "ABCD7",
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"updated_at": "2021-11-28T01:36:18.528000Z",
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},
{
"id": "mp-19354",
"created_at": "2022-09-04T14:43:34.232805Z",
"structure_string": "Pr1 Mn7 O12\n1.0\n-3.790843 3.790843 3.790843\n3.790843 -3.790843 3.790843\n3.790843 3.790843 -3.790843\nPr Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.307251 0.824547 0.131798 O\n0.824547 0.517296 0.692749 O\n0.824547 0.131798 0.307251 O\n0.175453 0.482704 0.307251 O\n0.131798 0.307251 0.824547 O\n0.482704 0.307251 0.175453 O\n0.868202 0.692749 0.175453 O\n0.517296 0.692749 0.824547 O\n0.692749 0.824547 0.517296 O\n0.307251 0.175453 0.482704 O\n0.175453 0.868202 0.692749 O\n0.692749 0.175453 0.868202 O\n",
"nsites": 20,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-O-Pr",
"density": 5.467433376062561,
"density_atomic": 0.09178307624590572,
"volume": 217.90509555831287,
"volume_molar": 6.561275788867054,
"formula_full": "Pr1 Mn7 O12",
"formula_reduced": "PrMn7O12",
"formula_anonymous": "AB7C12",
"energy": -172.99594911999998,
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"updated_at": "2021-11-28T01:36:14.371000Z",
"spacegroup": 204
},
{
"id": "mp-779427",
"created_at": "2022-09-04T14:43:34.241838Z",
"structure_string": "Sm4 V4 O14\n1.0\n0.000000 5.126609 5.126609\n5.126609 0.000000 5.126609\n5.126609 5.126609 0.000000\nSm V O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.625000 0.625000 0.125000 V\n0.625000 0.625000 0.625000 V\n0.625000 0.125000 0.625000 V\n0.125000 0.625000 0.625000 V\n0.703147 0.703147 0.296853 O\n0.953147 0.546853 0.546853 O\n0.953147 0.546853 0.953147 O\n0.250000 0.250000 0.250000 O\n0.546853 0.953147 0.546853 O\n0.953147 0.953147 0.546853 O\n0.703147 0.296853 0.296853 O\n0.546853 0.953147 0.953147 O\n0.296853 0.703147 0.296853 O\n0.000000 0.000000 0.000000 O\n0.703147 0.296853 0.703147 O\n0.296853 0.296853 0.703147 O\n0.296853 0.703147 0.703147 O\n0.546853 0.546853 0.953147 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "O-Sm-V",
"density": 6.342015217479185,
"density_atomic": 0.08163983124409191,
"volume": 269.4763042101718,
"volume_molar": 7.376473797446524,
"formula_full": "Sm4 V4 O14",
"formula_reduced": "Sm2V2O7",
"formula_anonymous": "A2B2C7",
"energy": -192.77277390000003,
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"updated_at": "2021-11-28T01:36:15.753000Z",
"spacegroup": 227
},
{
"id": "mp-1232314",
"created_at": "2022-09-04T14:43:34.243643Z",
"structure_string": "Ga1 Cu3 N3\n1.0\n4.142083 0.000000 0.000000\n0.000000 4.142083 0.000000\n0.000000 0.000000 4.142083\nGa Cu N\n1 3 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 7,
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"elements": [
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],
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"density": 7.065572362928393,
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"volume": 71.06510325843931,
"volume_molar": 6.1137722135179455,
"formula_full": "Ga1 Cu3 N3",
"formula_reduced": "Ga(CuN)3",
"formula_anonymous": "AB3C3",
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"updated_at": "2021-11-28T01:36:13.481000Z",
"spacegroup": 221
},
{
"id": "mp-766698",
"created_at": "2022-09-04T14:43:34.251114Z",
"structure_string": "Li12 Cr4 P4 C4 O28\n1.0\n6.474419 0.000000 0.000000\n0.000000 8.566879 0.000000\n0.000000 0.901671 9.937303\nLi Cr P C O\n12 4 4 4 28\ndirect\n0.751464 0.891782 0.364618 Li\n0.748536 0.891782 0.864618 Li\n0.519386 0.710699 0.632467 Li\n0.980614 0.710699 0.132467 Li\n0.247419 0.645669 0.361947 Li\n0.252581 0.645669 0.861947 Li\n0.752581 0.354331 0.638053 Li\n0.747419 0.354331 0.138053 Li\n0.480614 0.289301 0.367533 Li\n0.019386 0.289301 0.867533 Li\n0.248536 0.108218 0.635382 Li\n0.251464 0.108218 0.135382 Li\n0.014091 0.738060 0.624768 Cr\n0.485909 0.738060 0.124768 Cr\n0.985909 0.261940 0.375232 Cr\n0.514091 0.261940 0.875232 Cr\n0.750747 0.589684 0.388530 P\n0.749253 0.589684 0.888530 P\n0.249253 0.410316 0.611470 P\n0.250747 0.410316 0.111470 P\n0.240663 0.960600 0.397231 C\n0.259337 0.960600 0.897231 C\n0.759337 0.039400 0.602769 C\n0.740663 0.039400 0.102769 C\n0.252022 0.935803 0.273789 O\n0.771551 0.893984 0.567075 O\n0.247978 0.935803 0.773789 O\n0.244745 0.847081 0.492638 O\n0.728449 0.893984 0.067075 O\n0.255255 0.847081 0.992638 O\n0.940127 0.688555 0.338029 O\n0.560690 0.686280 0.330200 O\n0.939310 0.686280 0.830200 O\n0.559873 0.688555 0.838029 O\n0.249941 0.577597 0.661351 O\n0.740264 0.574473 0.544311 O\n0.250059 0.577597 0.161351 O\n0.759736 0.574473 0.044311 O\n0.259736 0.425527 0.455689 O\n0.750059 0.422403 0.338649 O\n0.240264 0.425527 0.955689 O\n0.749941 0.422403 0.838649 O\n0.059873 0.311445 0.661971 O\n0.439310 0.313720 0.669800 O\n0.440127 0.311445 0.161971 O\n0.060690 0.313720 0.169800 O\n0.755255 0.152919 0.507362 O\n0.228449 0.106016 0.432925 O\n0.744745 0.152919 0.007362 O\n0.747978 0.064197 0.726211 O\n0.271551 0.106016 0.932925 O\n0.752022 0.064197 0.226211 O\n",
"nsites": 52,
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"elements": [
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"Cr",
"P",
"C",
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],
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"density": 2.7451724089832745,
"density_atomic": 0.09434336809952171,
"volume": 551.1781172063501,
"volume_molar": 6.383215780093111,
"formula_full": "Li12 Cr4 P4 C4 O28",
"formula_reduced": "Li3CrPCO7",
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"energy": -382.28937202,
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"spacegroup": 14
},
{
"id": "mp-676252",
"created_at": "2022-09-04T14:43:34.254561Z",
"structure_string": "Li9 Ru10 O30\n1.0\n7.980283 0.000000 0.000000\n3.528952 8.484667 0.000000\n2.528458 0.572035 9.215837\nLi Ru O\n9 10 30\ndirect\n0.596819 0.700952 0.601755 Li\n0.195702 0.901304 0.205191 Li\n0.804298 0.098696 0.794809 Li\n0.403181 0.299048 0.398245 Li\n0.702721 0.898580 0.201493 Li\n0.000000 0.500000 0.000000 Li\n0.297279 0.101420 0.798507 Li\n0.898460 0.303233 0.400246 Li\n0.101540 0.696767 0.599754 Li\n0.783626 0.770846 0.809841 Ru\n0.387326 0.966663 0.411272 Ru\n0.016902 0.831277 0.987141 Ru\n0.983098 0.168723 0.012859 Ru\n0.612674 0.033337 0.588728 Ru\n0.581116 0.373764 0.611748 Ru\n0.216374 0.229154 0.190159 Ru\n0.206233 0.565266 0.193908 Ru\n0.793767 0.434734 0.806092 Ru\n0.418884 0.626236 0.388252 Ru\n0.798513 0.819645 0.599248 O\n0.995451 0.844901 0.785841 O\n0.231659 0.841518 0.431520 O\n0.573125 0.753190 0.374169 O\n0.399881 0.014819 0.200918 O\n0.597887 0.043481 0.386698 O\n0.802040 0.761337 0.011493 O\n0.011629 0.778162 0.196727 O\n0.827319 0.043412 0.037563 O\n0.172681 0.956588 0.962437 O\n0.988371 0.221838 0.803273 O\n0.197960 0.238663 0.988507 O\n0.402113 0.956519 0.613302 O\n0.600119 0.985181 0.799082 O\n0.426875 0.246810 0.625831 O\n0.768341 0.158482 0.568480 O\n0.610175 0.417120 0.395291 O\n0.783933 0.450303 0.598155 O\n0.004549 0.155099 0.214159 O\n0.201487 0.180355 0.400752 O\n0.037337 0.445564 0.225451 O\n0.374575 0.348316 0.166610 O\n0.196349 0.621631 0.991570 O\n0.398995 0.646510 0.190186 O\n0.601005 0.353490 0.809814 O\n0.803651 0.378369 0.008430 O\n0.625425 0.651684 0.833390 O\n0.962663 0.554436 0.774549 O\n0.216067 0.549697 0.401845 O\n0.389825 0.582880 0.604709 O\n",
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"formula_full": "Li9 Ru10 O30",
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},
{
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{
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{
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"structure_string": "Li4 Mn1 Co3 O8\n1.0\n5.166464 -2.930729 0.000000\n5.166464 2.930729 0.000000\n3.503978 0.000000 4.796213\nLi Mn Co O\n4 1 3 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.765736 0.765736 0.238882 O\n0.238882 0.765736 0.765736 O\n0.765736 0.238882 0.765736 O\n0.258562 0.258562 0.258562 O\n0.234264 0.234264 0.761118 O\n0.761118 0.234264 0.234264 O\n0.234264 0.761118 0.234264 O\n0.741438 0.741438 0.741438 O\n",
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{
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"structure_string": "Li1 Mg14 Ti1 O16\n1.0\n8.536143 0.000000 0.000000\n0.000000 8.536143 -0.000000\n0.000000 -0.000000 4.242079\nLi Mg Ti O\n1 14 1 16\ndirect\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n-0.000000 0.255852 0.500000 Mg\n-0.000000 0.744148 0.500000 Mg\n0.500000 0.257576 0.500000 Mg\n0.500000 0.742424 0.500000 Mg\n0.255852 0.000000 0.500000 Mg\n0.257576 0.500000 0.500000 Mg\n0.744148 0.000000 0.500000 Mg\n0.742424 0.500000 0.500000 Mg\n0.258053 0.258053 0.000000 Mg\n0.258053 0.741947 0.000000 Mg\n0.741947 0.258053 -0.000000 Mg\n0.741947 0.741947 -0.000000 Mg\n-0.000000 0.000000 -0.000000 Ti\n0.242475 0.000000 -0.000000 O\n0.240323 0.500000 0.000000 O\n0.757525 0.000000 -0.000000 O\n0.759677 0.500000 -0.000000 O\n0.248064 0.248064 0.500000 O\n0.248064 0.751936 0.500000 O\n0.751936 0.248064 0.500000 O\n0.751936 0.751936 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.242475 -0.000000 O\n-0.000000 0.757525 0.000000 O\n0.500000 0.240323 -0.000000 O\n0.500000 0.759677 0.000000 O\n",
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}