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{
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"results": [
{
"id": "mp-768468",
"created_at": "2022-09-04T14:45:35.837380Z",
"structure_string": "In8 Bi8 O28\n1.0\n5.561025 0.000000 0.000000\n0.000000 8.111324 0.000000\n0.000000 2.207332 13.841642\nIn Bi O\n8 8 28\ndirect\n0.273727 0.931948 0.313983 In\n0.760809 0.978825 0.113337 In\n0.763994 0.606918 0.672460 In\n0.248123 0.540424 0.876822 In\n0.748123 0.459576 0.123178 In\n0.263994 0.393082 0.327540 In\n0.260809 0.021175 0.886663 In\n0.773727 0.068052 0.686017 In\n0.327273 0.833606 0.548258 Bi\n0.762309 0.766405 0.921273 Bi\n0.224726 0.699378 0.143990 Bi\n0.780250 0.620457 0.376642 Bi\n0.280250 0.379543 0.623358 Bi\n0.724726 0.300622 0.856010 Bi\n0.262309 0.233595 0.078727 Bi\n0.827273 0.166394 0.451742 Bi\n0.562851 0.960943 0.426344 O\n0.437662 0.032059 0.183993 O\n0.585048 0.846286 0.658654 O\n0.395350 0.781331 0.869083 O\n0.091377 0.800953 0.436014 O\n0.096663 0.917443 0.033622 O\n0.983329 0.847327 0.226619 O\n0.124445 0.637561 0.631286 O\n0.892243 0.583787 0.823789 O\n0.590852 0.728015 0.089267 O\n0.408253 0.672835 0.292353 O\n0.549808 0.600107 0.538753 O\n0.565735 0.439049 0.964673 O\n0.467663 0.476840 0.758413 O\n0.967663 0.523160 0.241587 O\n0.065735 0.560951 0.035327 O\n0.049808 0.399893 0.461247 O\n0.908253 0.327165 0.707647 O\n0.090852 0.271985 0.910733 O\n0.392243 0.416213 0.176211 O\n0.624445 0.362439 0.368714 O\n0.483329 0.152673 0.773381 O\n0.596663 0.082557 0.966378 O\n0.591377 0.199047 0.563986 O\n0.895350 0.218669 0.130917 O\n0.085048 0.153714 0.341346 O\n0.937662 0.967941 0.816007 O\n0.062851 0.039057 0.573656 O\n",
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"elements": [
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"density": 8.080823195749407,
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"volume": 624.3587597183123,
"volume_molar": 8.545400763097033,
"formula_full": "In8 Bi8 O28",
"formula_reduced": "In2Bi2O7",
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"energy": -263.10634829,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.368000Z",
"spacegroup": 4
},
{
"id": "mp-696946",
"created_at": "2022-09-04T14:45:36.544878Z",
"structure_string": "Ba2 Sn4 H4 O8\n1.0\n5.894117 0.000000 0.000000\n0.000000 7.309077 0.000000\n0.000000 2.385004 7.284522\nBa Sn H O\n2 4 4 8\ndirect\n0.494211 0.189349 0.568230 Ba\n0.994211 0.810651 0.431770 Ba\n0.504045 0.652098 0.853914 Sn\n0.004045 0.347902 0.146086 Sn\n0.503446 0.088124 0.111298 Sn\n0.003446 0.911876 0.888702 Sn\n0.505972 0.632650 0.520173 H\n0.005972 0.367350 0.479827 H\n0.502198 0.709103 0.212874 H\n0.002198 0.290897 0.787126 H\n0.250077 0.140826 0.277174 O\n0.750077 0.859174 0.722826 O\n0.251030 0.850298 0.721273 O\n0.751030 0.149702 0.278727 O\n0.520006 0.529761 0.640110 O\n0.020006 0.470239 0.359890 O\n0.509015 0.793183 0.290893 O\n0.009015 0.206817 0.709107 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"H",
"O"
],
"chemical_system": "Ba-H-O-Sn",
"density": 4.6644387178452975,
"density_atomic": 0.0573574923992029,
"volume": 313.82125066977557,
"volume_molar": 10.499309694514626,
"formula_full": "Ba2 Sn4 H4 O8",
"formula_reduced": "BaSn2(HO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -107.35130254,
"energy_per_atom": -5.963961252222223,
"energy_above_hull": null,
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"energy_uncorrected": -101.85530254,
"band_gap": 2.102,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.890000Z",
"spacegroup": 4
},
{
"id": "mp-1179978",
"created_at": "2022-09-04T14:45:36.842801Z",
"structure_string": "Pb2 C2 S2 Br4 N4\n1.0\n6.891701 0.000000 -2.474621\n0.000000 17.278547 0.000000\n-0.333312 0.000000 3.990951\nPb C S Br N\n2 2 2 4 4\ndirect\n0.865122 0.504455 0.752217 Pb\n0.134878 0.004455 0.247783 Pb\n0.544504 0.270291 0.026124 C\n0.455496 0.770291 0.973876 C\n0.095654 0.421456 0.429333 S\n0.904346 0.921456 0.570667 S\n0.917210 0.626088 0.290629 Br\n0.082790 0.126088 0.709371 Br\n0.380087 0.485879 0.561769 Br\n0.619913 0.985879 0.438231 Br\n0.420382 0.304290 0.109368 N\n0.579618 0.804290 0.890632 N\n0.671023 0.237540 0.947881 N\n0.328977 0.737540 0.052119 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-N-Pb-S",
"density": 3.1633904681903497,
"density_atomic": 0.03036974710014618,
"volume": 460.9850702356561,
"volume_molar": 19.829407008697192,
"formula_full": "Pb2 C2 S2 Br4 N4",
"formula_reduced": "PbCS(BrN)2",
"formula_anonymous": "ABCD2E2",
"energy": -71.71704817999999,
"energy_per_atom": -5.122646298571428,
"energy_above_hull": null,
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"energy_uncorrected": -68.13704818,
"band_gap": 0.0955,
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"updated_at": "2021-11-28T01:37:04.476000Z",
"spacegroup": 4
},
{
"id": "mp-1176699",
"created_at": "2022-09-04T14:45:37.137077Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.251356 0.000000 0.000000\n0.000000 7.857050 0.000000\n0.000000 1.319898 8.718493\nLi Fe P O\n4 4 4 16\ndirect\n0.948917 0.001683 0.104579 Li\n0.577639 0.519469 0.701321 Li\n0.077639 0.480531 0.298679 Li\n0.448917 0.998317 0.895421 Li\n0.031239 0.804635 0.586212 Fe\n0.441457 0.644285 0.082459 Fe\n0.941457 0.355715 0.917541 Fe\n0.531239 0.195365 0.413788 Fe\n0.523041 0.766258 0.414257 P\n0.953666 0.716684 0.946574 P\n0.453666 0.283316 0.053426 P\n0.023041 0.233742 0.585743 P\n0.487543 0.960363 0.356561 O\n0.396568 0.716212 0.575575 O\n0.208714 0.816981 0.943078 O\n0.738208 0.827093 0.004514 O\n0.810800 0.717529 0.427816 O\n0.387688 0.660982 0.301617 O\n0.890569 0.662818 0.789573 O\n0.991566 0.547351 0.064314 O\n0.491566 0.452649 0.935686 O\n0.390569 0.337182 0.210427 O\n0.887688 0.339018 0.698383 O\n0.310800 0.282471 0.572184 O\n0.238208 0.172907 0.995486 O\n0.708714 0.183019 0.056922 O\n0.896568 0.283788 0.424425 O\n0.987543 0.039637 0.643439 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9129050145743602,
"density_atomic": 0.07783691779174866,
"volume": 359.72647420229976,
"volume_molar": 7.736869509802705,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -209.47795553,
"energy_per_atom": -7.481355554642858,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:16.206000Z",
"spacegroup": 4
},
{
"id": "mp-732341",
"created_at": "2022-09-04T14:45:38.219955Z",
"structure_string": "Pb14 Cl4 O16\n1.0\n20.327408 0.000000 0.000000\n0.000000 5.973509 0.000000\n0.000000 2.837322 6.604021\nPb Cl O\n14 4 16\ndirect\n0.002618 0.688671 0.346473 Pb\n0.502618 0.311329 0.653527 Pb\n0.971793 0.331568 0.046564 Pb\n0.471793 0.668432 0.953436 Pb\n0.127469 0.856105 0.997264 Pb\n0.627469 0.143895 0.002736 Pb\n0.133538 0.157139 0.369171 Pb\n0.633538 0.842861 0.630829 Pb\n0.848821 0.197119 0.457683 Pb\n0.348821 0.802881 0.542317 Pb\n0.839837 0.831680 0.155094 Pb\n0.339837 0.168320 0.844906 Pb\n0.771575 0.440561 0.797275 Pb\n0.271575 0.559439 0.202725 Pb\n0.934498 0.975683 0.805232 Cl\n0.434498 0.024317 0.194768 Cl\n0.070267 0.537200 0.668804 Cl\n0.570267 0.462800 0.331196 Cl\n0.927948 0.955843 0.298825 O\n0.427948 0.044157 0.701175 O\n0.926897 0.471493 0.286933 O\n0.426897 0.528507 0.713067 O\n0.063841 0.517033 0.193662 O\n0.563841 0.482967 0.806338 O\n0.063436 0.016469 0.181486 O\n0.563436 0.983531 0.818514 O\n0.708777 0.674900 0.864688 O\n0.208777 0.325100 0.135312 O\n0.698380 0.211824 0.756797 O\n0.198380 0.788176 0.243203 O\n0.826331 0.261065 0.067807 O\n0.326331 0.738935 0.932193 O\n0.820475 0.550986 0.517483 O\n0.320475 0.449014 0.482517 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pb",
"density": 6.830603808981878,
"density_atomic": 0.04239932522154462,
"volume": 801.8995543524212,
"volume_molar": 14.203388210857502,
"formula_full": "Pb14 Cl4 O16",
"formula_reduced": "Pb7(ClO4)2",
"formula_anonymous": "A2B7C8",
"energy": -184.20763043,
"energy_per_atom": -5.417871483235294,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:18.064000Z",
"spacegroup": 4
},
{
"id": "mp-756184",
"created_at": "2022-09-04T14:45:38.496990Z",
"structure_string": "Mn2 Co2 O8\n1.0\n9.914702 0.000000 0.000000\n0.000000 2.898595 0.000000\n0.000000 0.004004 4.977951\nMn Co O\n2 2 8\ndirect\n0.999961 0.624986 0.125021 Mn\n0.499961 0.375014 0.874979 Mn\n0.500028 0.875020 0.375072 Co\n0.000028 0.124980 0.624928 Co\n0.095100 0.625145 0.464446 O\n0.903797 0.124869 0.296884 O\n0.404816 0.375187 0.214530 O\n0.595100 0.374855 0.535554 O\n0.403797 0.875131 0.703116 O\n0.096298 0.125116 0.953240 O\n0.904816 0.624813 0.785470 O\n0.596298 0.874884 0.046760 O\n",
"nsites": 12,
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"elements": [
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"Co",
"O"
],
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"density": 4.129154607122373,
"density_atomic": 0.08388096624170947,
"volume": 143.05986849771227,
"volume_molar": 7.179388876669274,
"formula_full": "Mn2 Co2 O8",
"formula_reduced": "MnCoO4",
"formula_anonymous": "ABC4",
"energy": -89.17324729,
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"updated_at": "2021-11-28T01:37:06.464000Z",
"spacegroup": 4
},
{
"id": "mp-771340",
"created_at": "2022-09-04T14:45:38.793123Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n0.000012 -0.000019 6.628282\n8.630088 5.234925 0.000003\n-8.370859 5.012112 -0.000036\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.522922 0.019796 0.020615 Li\n0.522886 0.519792 0.520660 Li\n0.022936 0.980197 0.979380 Li\n0.022875 0.480209 0.479342 Li\n0.198195 0.305573 0.126671 Li\n0.198236 0.805577 0.626692 Li\n0.698233 0.694440 0.873328 Li\n0.698226 0.194418 0.373307 Li\n0.385997 0.481365 0.960033 Li\n0.386136 0.981361 0.460030 Li\n0.885990 0.518636 0.039967 Li\n0.886168 0.018646 0.539981 Li\n0.750074 0.661821 0.378153 Mn\n0.250072 0.338187 0.621854 Mn\n0.750387 0.161553 0.878012 Mn\n0.250378 0.838444 0.122001 Mn\n0.250985 0.640338 0.311752 P\n0.251033 0.140327 0.811693 P\n0.750992 0.359660 0.688250 P\n0.751031 0.859670 0.188304 P\n0.740181 0.330967 0.202404 C\n0.740202 0.830977 0.702447 C\n0.240194 0.669035 0.797597 C\n0.240188 0.169022 0.297547 C\n0.707620 0.192415 0.167539 O\n0.707635 0.692420 0.667532 O\n0.207640 0.807588 0.832461 O\n0.207613 0.307575 0.332458 O\n0.765142 0.429642 0.346796 O\n0.765177 0.929622 0.846870 O\n0.265150 0.570359 0.653205 O\n0.265160 0.070372 0.153127 O\n0.071970 0.155810 0.923199 O\n0.071919 0.655827 0.423241 O\n0.571966 0.844193 0.076803 O\n0.571925 0.344172 0.576757 O\n0.441273 0.615488 0.388560 O\n0.441336 0.115450 0.888439 O\n0.941279 0.384511 0.611442 O\n0.941335 0.884531 0.111543 O\n0.750531 0.371766 0.094125 O\n0.750555 0.871841 0.594225 O\n0.250540 0.628236 0.905878 O\n0.250559 0.128163 0.405775 O\n0.212031 0.510086 0.146343 O\n0.212003 0.010089 0.646282 O\n0.712037 0.489918 0.853656 O\n0.712024 0.989913 0.353717 O\n0.277366 0.290430 0.804983 O\n0.277370 0.790427 0.305026 O\n0.777355 0.709567 0.195017 O\n0.777375 0.209575 0.694981 O\n",
"nsites": 52,
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"elements": [
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"C",
"O"
],
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"volume": 577.1628694553596,
"volume_molar": 6.684146233280154,
"formula_full": "Li12 Mn4 P4 C4 O28",
"formula_reduced": "Li3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -382.58520874,
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"updated_at": "2021-11-28T01:37:06.340000Z",
"spacegroup": 4
},
{
"id": "mp-1019732",
"created_at": "2022-09-04T14:45:38.851502Z",
"structure_string": "Eu4 Al8 O16\n1.0\n8.890451 0.000000 0.000000\n0.000000 5.207293 0.000000\n0.000000 0.499612 8.480604\nEu Al O\n4 8 16\ndirect\n0.499173 0.253780 0.512596 Eu\n0.999173 0.746220 0.487404 Eu\n0.491170 0.198286 0.973836 Eu\n0.991170 0.801714 0.026164 Eu\n0.330094 0.708240 0.810515 Al\n0.830094 0.291760 0.189485 Al\n0.337297 0.726524 0.201350 Al\n0.837297 0.273476 0.798650 Al\n0.168234 0.221081 0.291423 Al\n0.668234 0.778919 0.708577 Al\n0.669386 0.802850 0.320178 Al\n0.169386 0.197150 0.679822 Al\n0.670430 0.437459 0.732639 O\n0.170430 0.562541 0.267361 O\n0.816916 0.595471 0.269510 O\n0.316916 0.404529 0.730490 O\n0.990573 0.344622 0.671201 O\n0.490573 0.655378 0.328799 O\n0.483264 0.897670 0.735473 O\n0.983264 0.102330 0.264527 O\n0.794670 0.939069 0.830006 O\n0.294670 0.060931 0.169994 O\n0.164202 0.898538 0.794023 O\n0.664202 0.101462 0.205977 O\n0.718176 0.886972 0.513576 O\n0.218176 0.113028 0.486424 O\n0.383817 0.636824 0.009468 O\n0.883817 0.363176 0.990532 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 392.61111632822116,
"volume_molar": 8.444140737390294,
"formula_full": "Eu4 Al8 O16",
"formula_reduced": "EuAl2O4",
"formula_anonymous": "AB2C4",
"energy": -245.85198185,
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"updated_at": "2021-11-28T01:37:16.537000Z",
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},
{
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