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{
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"results": [
{
"id": "mp-1176628",
"created_at": "2022-09-04T14:40:16.070347Z",
"structure_string": "Li2 Mn2 F8\n1.0\n5.554890 0.000000 0.000000\n0.000000 4.640812 0.000000\n0.000000 0.475314 5.316593\nLi Mn F\n2 2 8\ndirect\n0.354646 0.500000 0.750000 Li\n0.645354 0.500000 0.250000 Li\n0.845287 0.000000 0.750000 Mn\n0.154713 0.000000 0.250000 Mn\n0.097864 0.772658 0.911265 F\n0.902136 0.772658 0.411265 F\n0.619105 0.744396 0.901646 F\n0.380895 0.744396 0.401646 F\n0.619105 0.255604 0.598354 F\n0.380895 0.255604 0.098354 F\n0.097864 0.227342 0.588735 F\n0.902136 0.227342 0.088735 F\n",
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"formula_full": "Li2 Mn2 F8",
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"spacegroup": 13
},
{
"id": "mp-6553",
"created_at": "2022-09-04T14:45:26.331585Z",
"structure_string": "Li2 Sc2 Si4 O12\n1.0\n4.533221 4.974448 0.000000\n-4.533221 4.974448 0.000000\n0.000000 1.912053 5.064799\nLi Sc Si O\n2 2 4 12\ndirect\n0.752427 0.247573 0.250000 Li\n0.247573 0.752427 0.750000 Li\n0.107802 0.892198 0.250000 Sc\n0.892198 0.107802 0.750000 Sc\n0.211528 0.384678 0.221542 Si\n0.788472 0.615322 0.778458 Si\n0.384678 0.211528 0.721542 Si\n0.615322 0.788472 0.278458 Si\n0.643134 0.650978 0.060022 O\n0.650978 0.643134 0.560022 O\n0.356866 0.349022 0.939978 O\n0.349022 0.356866 0.439978 O\n0.205315 0.035580 0.841936 O\n0.875339 0.379932 0.844848 O\n0.794685 0.964420 0.158064 O\n0.035580 0.205315 0.341936 O\n0.964420 0.794685 0.658064 O\n0.124661 0.620068 0.155152 O\n0.379932 0.875339 0.344848 O\n0.620068 0.124661 0.655152 O\n",
"nsites": 20,
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"elements": [
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"Sc",
"Si",
"O"
],
"chemical_system": "Li-O-Sc-Si",
"density": 2.966894849841904,
"density_atomic": 0.08755601720325053,
"volume": 228.42519153849196,
"volume_molar": 6.878043282873798,
"formula_full": "Li2 Sc2 Si4 O12",
"formula_reduced": "LiSc(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -164.37523459,
"energy_per_atom": -8.218761729499999,
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"updated_at": "2021-11-28T01:37:10.238000Z",
"spacegroup": 15
},
{
"id": "mp-775135",
"created_at": "2022-09-04T14:45:00.013077Z",
"structure_string": "Cr3 Ni1 P4 O16\n1.0\n5.771395 0.000000 0.000000\n0.000000 4.781300 0.000000\n0.000000 0.048821 9.933396\nCr Ni P O\n3 1 4 16\ndirect\n0.000000 0.474887 0.770866 Cr\n0.500000 0.529986 0.228405 Cr\n0.500000 0.971815 0.730200 Cr\n0.000000 0.038094 0.272020 Ni\n0.500000 0.092214 0.405299 P\n0.500000 0.412876 0.908281 P\n0.000000 0.575950 0.092891 P\n0.000000 0.916248 0.592520 P\n0.500000 0.164818 0.554541 O\n0.296615 0.247368 0.328639 O\n0.703385 0.247368 0.328639 O\n0.000000 0.231564 0.613771 O\n0.000000 0.260967 0.103863 O\n0.293791 0.265338 0.829250 O\n0.706209 0.265338 0.829250 O\n0.500000 0.326962 0.055498 O\n0.000000 0.670979 0.945623 O\n0.789427 0.716950 0.169921 O\n0.210573 0.716950 0.169921 O\n0.500000 0.728817 0.891000 O\n0.500000 0.776331 0.386175 O\n0.794143 0.766086 0.673269 O\n0.205857 0.766086 0.673269 O\n0.000000 0.836007 0.446893 O\n",
"nsites": 24,
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"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Cr-Ni-O-P",
"density": 3.6018486889117955,
"density_atomic": 0.08755615865279194,
"volume": 274.10978701307727,
"volume_molar": 6.878032171193214,
"formula_full": "Cr3 Ni1 P4 O16",
"formula_reduced": "Cr3Ni(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -193.35727041,
"energy_per_atom": -8.05655293375,
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"updated_at": "2021-11-28T01:36:51.145000Z",
"spacegroup": 6
},
{
"id": "mp-1217082",
"created_at": "2022-09-04T14:40:29.111155Z",
"structure_string": "Ti3 B4 Mo3\n1.0\n4.227004 -4.264354 0.000000\n4.227004 4.264354 0.000000\n0.000000 0.000000 3.168081\nTi B Mo\n3 4 3\ndirect\n0.499753 0.001109 0.000000 Ti\n0.998891 0.500247 0.000000 Ti\n0.824683 0.175317 0.500000 Ti\n0.391661 0.608339 0.000000 B\n0.607895 0.392105 0.000000 B\n0.107939 0.107596 0.000000 B\n0.892404 0.892061 0.000000 B\n0.178820 0.821180 0.500000 Mo\n0.676092 0.678138 0.500000 Mo\n0.321862 0.323908 0.500000 Mo\n",
"nsites": 10,
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"elements": [
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"B",
"Mo"
],
"chemical_system": "B-Mo-Ti",
"density": 6.9011922485740795,
"density_atomic": 0.0875563842859622,
"volume": 114.21211692958508,
"volume_molar": 6.878014446475404,
"formula_full": "Ti3 B4 Mo3",
"formula_reduced": "Ti3B4Mo3",
"formula_anonymous": "A3B3C4",
"energy": -89.61476871,
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"updated_at": "2021-11-28T01:34:53.064000Z",
"spacegroup": 38
},
{
"id": "mp-554329",
"created_at": "2022-09-04T14:42:06.827248Z",
"structure_string": "Rb2 V2 H12 S2 O18\n1.0\n10.128592 0.000000 0.000000\n0.000000 6.300485 0.000000\n0.000000 2.099741 6.442976\nRb V H S O\n2 2 12 2 18\ndirect\n0.651495 0.696462 0.814635 Rb\n0.151495 0.303538 0.185365 Rb\n0.498709 0.383304 0.383118 V\n0.998709 0.616696 0.616882 V\n0.578399 0.190222 0.820531 H\n0.209384 0.772160 0.308460 H\n0.853819 0.970237 0.304397 H\n0.709384 0.227840 0.691540 H\n0.353819 0.029763 0.695603 H\n0.078399 0.809778 0.179469 H\n0.350585 0.879193 0.927155 H\n0.761295 0.310673 0.262916 H\n0.261268 0.471287 0.657016 H\n0.850585 0.120807 0.072845 H\n0.761268 0.528713 0.342984 H\n0.261295 0.689327 0.737084 H\n0.997823 0.077769 0.732755 S\n0.497823 0.922231 0.267245 S\n0.040960 0.934332 0.600881 O\n0.531367 0.689485 0.408536 O\n0.939463 0.538560 0.854736 O\n0.439463 0.461440 0.145264 O\n0.575244 0.976717 0.075918 O\n0.540960 0.065668 0.399119 O\n0.863902 0.677453 0.463282 O\n0.854671 0.058707 0.773141 O\n0.618290 0.284906 0.689760 O\n0.354671 0.941293 0.226859 O\n0.363902 0.322547 0.536718 O\n0.360485 0.872702 0.785404 O\n0.031367 0.310515 0.591464 O\n0.705141 0.436629 0.280400 O\n0.075244 0.023283 0.924082 O\n0.118290 0.715094 0.310240 O\n0.860485 0.127298 0.214596 O\n0.205141 0.563371 0.719600 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"V",
"H",
"S",
"O"
],
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"density": 2.5727732390749507,
"density_atomic": 0.08755741435067875,
"volume": 411.1587838331469,
"volume_molar": 6.877933530426731,
"formula_full": "Rb2 V2 H12 S2 O18",
"formula_reduced": "RbVH6SO9",
"formula_anonymous": "ABCD6E9",
"energy": -220.06347521,
"energy_per_atom": -6.1128743113888895,
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"updated_at": "2021-11-28T01:35:33.094000Z",
"spacegroup": 4
},
{
"id": "mp-1176581",
"created_at": "2022-09-04T14:48:17.719307Z",
"structure_string": "Li4 Ti4 P8 O28\n1.0\n4.088515 4.894150 0.000000\n-4.088515 4.894150 0.000000\n0.000000 4.781931 12.556815\nLi Ti P O\n4 4 8 28\ndirect\n0.233523 0.967091 0.376863 Li\n0.967091 0.233523 0.876863 Li\n0.032909 0.766477 0.123137 Li\n0.766477 0.032909 0.623137 Li\n0.123799 0.593605 0.643463 Ti\n0.406395 0.876201 0.856537 Ti\n0.593605 0.123799 0.143463 Ti\n0.876201 0.406395 0.356537 Ti\n0.907562 0.753865 0.866648 P\n0.581009 0.666892 0.073943 P\n0.333108 0.418991 0.426057 P\n0.753865 0.907562 0.366648 P\n0.246135 0.092438 0.633352 P\n0.666892 0.581009 0.573943 P\n0.418991 0.333108 0.926057 P\n0.092438 0.246135 0.133352 P\n0.064538 0.881069 0.889768 O\n0.664994 0.810113 0.126813 O\n0.118931 0.935462 0.610232 O\n0.734449 0.912551 0.815474 O\n0.559858 0.465041 0.354877 O\n0.018660 0.574276 0.806859 O\n0.787132 0.610540 0.980178 O\n0.216247 0.611809 0.475503 O\n0.388191 0.783753 0.024497 O\n0.534959 0.440142 0.145123 O\n0.389460 0.212868 0.519822 O\n0.810113 0.664994 0.626813 O\n0.425724 0.981340 0.693141 O\n0.087449 0.265551 0.684526 O\n0.912551 0.734449 0.315474 O\n0.574276 0.018660 0.306859 O\n0.189887 0.335006 0.373187 O\n0.610540 0.787132 0.480178 O\n0.465041 0.559858 0.854877 O\n0.611809 0.216247 0.975503 O\n0.783753 0.388191 0.524497 O\n0.212868 0.389460 0.019822 O\n0.981340 0.425724 0.193141 O\n0.440142 0.534959 0.645123 O\n0.265551 0.087449 0.184526 O\n0.881069 0.064538 0.389768 O\n0.335006 0.189887 0.873187 O\n0.935462 0.118931 0.110232 O\n",
"nsites": 44,
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"elements": [
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"P",
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],
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"density": 3.02357219196558,
"density_atomic": 0.08755890339137001,
"volume": 502.51885640149226,
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"formula_full": "Li4 Ti4 P8 O28",
"formula_reduced": "LiTiP2O7",
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"energy": -346.11934091,
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"updated_at": "2021-11-28T01:38:48.668000Z",
"spacegroup": 15
},
{
"id": "mp-23830",
"created_at": "2022-09-04T14:41:08.795052Z",
"structure_string": "Cr1 H36 C12 S6 Cl3 O6\n1.0\n7.940861 -5.372628 0.000000\n7.940861 5.372628 0.000000\n4.305848 0.000000 8.566333\nCr H C S Cl O\n1 36 12 6 3 6\ndirect\n0.500000 0.500000 0.500000 Cr\n0.199011 0.402542 0.925496 H\n0.925496 0.199011 0.402542 H\n0.402542 0.925496 0.199011 H\n0.800989 0.597458 0.074504 H\n0.074504 0.800989 0.597458 H\n0.597458 0.074504 0.800989 H\n0.073216 0.288794 0.955190 H\n0.955190 0.073216 0.288794 H\n0.288794 0.955190 0.073216 H\n0.926784 0.711206 0.044810 H\n0.044810 0.926784 0.711206 H\n0.711206 0.044810 0.926784 H\n0.027605 0.494509 0.849400 H\n0.849400 0.027605 0.494509 H\n0.494509 0.849400 0.027605 H\n0.359134 0.009573 0.566712 H\n0.972395 0.505491 0.150600 H\n0.505491 0.150600 0.972395 H\n0.990427 0.433288 0.640866 H\n0.640866 0.990427 0.433288 H\n0.433288 0.640866 0.990427 H\n0.009573 0.566712 0.359134 H\n0.698180 0.475308 0.865495 H\n0.475308 0.865495 0.698180 H\n0.865495 0.698180 0.475308 H\n0.301820 0.524692 0.134505 H\n0.524692 0.134505 0.301820 H\n0.134505 0.301820 0.524692 H\n0.775703 0.270585 0.958074 H\n0.270585 0.958074 0.775703 H\n0.958074 0.775703 0.270585 H\n0.224297 0.729415 0.041926 H\n0.729415 0.041926 0.224297 H\n0.041926 0.224297 0.729415 H\n0.566712 0.359134 0.009573 H\n0.150600 0.972395 0.505491 H\n0.083652 0.323608 0.641028 C\n0.641028 0.083652 0.323608 C\n0.323608 0.641028 0.083652 C\n0.916348 0.676392 0.358972 C\n0.612465 0.124119 0.879060 C\n0.124119 0.879060 0.612465 C\n0.879060 0.612465 0.124119 C\n0.387535 0.875881 0.120940 C\n0.875881 0.120940 0.387535 C\n0.120940 0.387535 0.875881 C\n0.358972 0.916348 0.676392 C\n0.676392 0.358972 0.916348 C\n0.235762 0.333693 0.698792 S\n0.698792 0.235762 0.333693 S\n0.333693 0.698792 0.235762 S\n0.764238 0.666307 0.301208 S\n0.301208 0.764238 0.666307 S\n0.666307 0.301208 0.764238 S\n0.253424 0.253424 0.253424 Cl\n0.746576 0.746576 0.746576 Cl\n0.000000 0.000000 0.000000 Cl\n0.279341 0.485287 0.581893 O\n0.581893 0.279341 0.485287 O\n0.485287 0.581893 0.279341 O\n0.720659 0.514713 0.418107 O\n0.418107 0.720659 0.514713 O\n0.514713 0.418107 0.720659 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 1.4247713888040257,
"density_atomic": 0.08755897328763569,
"volume": 730.9359349127672,
"volume_molar": 6.877811072792004,
"formula_full": "Cr1 H36 C12 S6 Cl3 O6",
"formula_reduced": "CrH36C12S6(ClO2)3",
"formula_anonymous": "AB3C6D6E12F36",
"energy": -330.87640723000004,
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"spacegroup": 148
},
{
"id": "mp-755819",
"created_at": "2022-09-04T14:45:02.491473Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n0.493276 5.087032 6.469380\n-0.492324 -5.088341 6.470341\n7.847718 -4.948579 0.001073\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.566214 0.678308 0.098304 Li\n0.066201 0.178315 0.098292 Li\n0.928240 0.816231 0.901676 Li\n0.428244 0.316224 0.901670 Li\n0.504117 0.960185 0.272973 Li\n0.004096 0.460211 0.272966 Li\n0.210167 0.754147 0.727008 Li\n0.710170 0.254150 0.727010 Li\n0.442376 0.315242 0.329831 Fe\n0.065223 0.192312 0.670176 Fe\n0.942392 0.815232 0.329859 Fe\n0.565221 0.692317 0.670172 Fe\n0.703148 0.549012 0.416907 P\n0.203149 0.049019 0.416904 P\n0.799042 0.953170 0.583076 P\n0.299044 0.453163 0.583070 P\n0.735233 0.013248 0.047540 C\n0.235221 0.513259 0.047522 C\n0.763299 0.485257 0.952483 C\n0.263306 0.985248 0.952485 C\n0.880014 0.882850 0.074745 O\n0.380004 0.382862 0.074726 O\n0.632814 0.629967 0.925258 O\n0.132818 0.129962 0.925258 O\n0.384360 0.891016 0.089597 O\n0.884352 0.391023 0.089598 O\n0.140990 0.634367 0.910434 O\n0.641008 0.134350 0.910452 O\n0.699381 0.010686 0.177240 O\n0.199373 0.510692 0.177226 O\n0.760892 0.449476 0.822794 O\n0.260893 0.949471 0.822792 O\n0.579620 0.484001 0.303136 O\n0.079626 0.984001 0.303136 O\n0.733640 0.829971 0.696748 O\n0.233644 0.329958 0.696748 O\n0.796875 0.639308 0.309219 O\n0.296880 0.139312 0.309209 O\n0.889641 0.046581 0.690886 O\n0.389641 0.546580 0.690876 O\n0.644194 0.085869 0.427562 O\n0.144198 0.585862 0.427562 O\n0.835595 0.393967 0.572392 O\n0.335593 0.893982 0.572387 O\n0.589605 0.693354 0.461117 O\n0.089600 0.193363 0.461108 O\n0.943338 0.839474 0.538939 O\n0.443333 0.339469 0.538931 O\n",
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"elements": [
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"formula_full": "Li8 Fe4 P4 C4 O28",
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"energy": -356.17899695,
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