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"results": [
{
"id": "mp-1209990",
"created_at": "2022-09-04T14:42:43.760961Z",
"structure_string": "Nd4 Ni2 Ru2 O12\n1.0\n5.773174 0.000000 0.000000\n0.000000 5.447870 0.000000\n0.000000 5.415571 7.838342\nNd Ni Ru O\n4 2 2 12\ndirect\n0.432839 0.232570 0.749986 Nd\n0.567161 0.767430 0.250014 Nd\n0.932839 0.767430 0.750014 Nd\n0.067161 0.232570 0.249986 Nd\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.030721 0.348345 0.751739 O\n0.969279 0.651655 0.248261 O\n0.530721 0.651655 0.748261 O\n0.469279 0.348345 0.251739 O\n0.705103 0.862170 0.944987 O\n0.294897 0.137830 0.055013 O\n0.205103 0.137830 0.555013 O\n0.794897 0.862170 0.444987 O\n0.194157 0.748842 0.951371 O\n0.805843 0.251158 0.048629 O\n0.694157 0.251158 0.548629 O\n0.305843 0.748842 0.451371 O\n",
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"formula_full": "Nd4 Ni2 Ru2 O12",
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"spacegroup": 14
},
{
"id": "mp-1215076",
"created_at": "2022-09-04T14:42:43.767566Z",
"structure_string": "Ce2 Cu18 Sn8\n1.0\n-4.557942 4.557942 5.875803\n4.557942 -4.557942 5.875803\n4.557942 4.557942 -5.875803\nCe Cu Sn\n2 18 8\ndirect\n0.250000 0.250000 0.000000 Ce\n0.750000 0.750000 0.000000 Ce\n0.826687 0.326687 0.879330 Cu\n0.173313 0.673313 0.120670 Cu\n0.447357 0.947357 0.120670 Cu\n0.326687 0.447357 0.500000 Cu\n0.052643 0.173313 0.500000 Cu\n0.552643 0.052643 0.879330 Cu\n0.673313 0.552643 0.500000 Cu\n0.947357 0.826687 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.286334 0.786334 0.713112 Cu\n0.713666 0.213666 0.286888 Cu\n0.073222 0.573222 0.286888 Cu\n0.786334 0.073222 0.500000 Cu\n0.426778 0.713666 0.500000 Cu\n0.926778 0.426778 0.713112 Cu\n0.213666 0.926778 0.500000 Cu\n0.573222 0.286334 0.500000 Cu\n0.217338 0.045930 0.263269 Sn\n0.782662 0.954070 0.736731 Sn\n0.045930 0.782662 0.828592 Sn\n0.717338 0.454070 0.171408 Sn\n0.954070 0.217338 0.171408 Sn\n0.282662 0.545930 0.828592 Sn\n0.545930 0.717338 0.263269 Sn\n0.454070 0.282662 0.736731 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ce",
"Cu",
"Sn"
],
"chemical_system": "Ce-Cu-Sn",
"density": 8.072674447835166,
"density_atomic": 0.057344691998151814,
"volume": 488.2753577419585,
"volume_molar": 10.501653335576535,
"formula_full": "Ce2 Cu18 Sn8",
"formula_reduced": "CeCu9Sn4",
"formula_anonymous": "AB4C9",
"energy": -116.79251703,
"energy_per_atom": -4.1711613225,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.924000Z",
"spacegroup": 140
},
{
"id": "mp-1279759",
"created_at": "2022-09-04T14:42:43.768367Z",
"structure_string": "Ti4 Fe4 O16\n1.0\n5.515581 0.270381 0.006667\n-1.224024 -7.135087 2.708896\n2.851711 -4.563500 -5.383275\nTi Fe O\n4 4 16\ndirect\n0.624697 0.126403 0.308709 Ti\n0.635376 0.123409 0.814427 Ti\n0.119104 0.626674 0.567790 Ti\n0.117524 0.624631 0.060114 Ti\n0.991024 0.002175 0.500664 Fe\n0.485285 0.505190 0.252471 Fe\n0.016636 0.995033 0.997798 Fe\n0.508780 0.496182 0.748233 Fe\n0.308937 0.229227 0.366302 O\n0.321301 0.224478 0.863021 O\n0.815285 0.726395 0.614219 O\n0.820617 0.731228 0.111763 O\n0.936196 0.024051 0.268609 O\n0.940306 0.020621 0.750745 O\n0.433211 0.524900 0.501946 O\n0.426532 0.518190 0.022274 O\n0.788612 0.397658 0.202381 O\n0.815054 0.392914 0.699746 O\n0.300205 0.906457 0.447300 O\n0.319869 0.895455 0.946791 O\n0.186322 0.605202 0.302100 O\n0.193082 0.601855 0.801321 O\n0.692823 0.101837 0.550489 O\n0.703221 0.099837 0.050786 O\n",
"nsites": 24,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 3.971057587865453,
"density_atomic": 0.08555598881085909,
"volume": 280.518059969565,
"volume_molar": 7.038830178578508,
"formula_full": "Ti4 Fe4 O16",
"formula_reduced": "TiFeO4",
"formula_anonymous": "ABC4",
"energy": -201.12088601,
"energy_per_atom": -8.380036917083332,
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"band_gap": 0.0764,
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"is_magnetic": true,
"total_magnetization": 15.9997709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.665000Z",
"spacegroup": 1
},
{
"id": "mp-756400",
"created_at": "2022-09-04T14:42:43.770338Z",
"structure_string": "Nd2 Bi2 O8\n1.0\n5.764288 3.723927 0.000000\n-5.764288 3.723927 0.000000\n0.000000 3.476355 4.113456\nNd Bi O\n2 2 8\ndirect\n0.863445 0.136555 0.250000 Nd\n0.136555 0.863445 0.750000 Nd\n0.400391 0.599609 0.250000 Bi\n0.599609 0.400391 0.750000 Bi\n0.116338 0.548132 0.166357 O\n0.548132 0.116338 0.666357 O\n0.286686 0.232303 0.228852 O\n0.232303 0.286686 0.728852 O\n0.767697 0.713314 0.271148 O\n0.713314 0.767697 0.771148 O\n0.451868 0.883662 0.333643 O\n0.883662 0.451868 0.833643 O\n",
"nsites": 12,
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"elements": [
"Nd",
"Bi",
"O"
],
"chemical_system": "Bi-Nd-O",
"density": 7.846220879608721,
"density_atomic": 0.0679512678021912,
"volume": 176.5971465746963,
"volume_molar": 8.862440620726442,
"formula_full": "Nd2 Bi2 O8",
"formula_reduced": "NdBiO4",
"formula_anonymous": "ABC4",
"energy": -85.80463225999999,
"energy_per_atom": -7.150386021666666,
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"energy_uncorrected": -80.30863226,
"band_gap": 0.3588,
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"updated_at": "2021-11-28T01:35:52.942000Z",
"spacegroup": 15
},
{
"id": "mp-1176547",
"created_at": "2022-09-04T14:42:43.772952Z",
"structure_string": "Li4 V4 Fe4 P16 O56\n1.0\n7.191810 0.000000 0.000000\n-3.546725 9.065298 0.000000\n-1.810303 -4.529870 16.226950\nLi V Fe P O\n4 4 4 16 56\ndirect\n0.293244 0.965779 0.431769 Li\n0.262534 0.592244 0.680724 Li\n0.013748 0.344190 0.181316 Li\n0.541417 0.215536 0.931544 Li\n0.157956 0.878455 0.247110 V\n0.905883 0.633177 0.753519 V\n0.655506 0.384653 0.253945 V\n0.407845 0.129878 0.747748 V\n0.728601 0.994977 0.504742 Fe\n0.469764 0.744596 0.003261 Fe\n0.215393 0.490297 0.497056 Fe\n0.974363 0.241022 0.998755 Fe\n0.330950 0.854731 0.590394 P\n0.082270 0.603932 0.089285 P\n0.792720 0.878052 0.890714 P\n0.544298 0.630958 0.391030 P\n0.972359 0.885522 0.642448 P\n0.723552 0.636101 0.141719 P\n0.383129 0.859650 0.842041 P\n0.133921 0.610579 0.341373 P\n0.835264 0.355476 0.588790 P\n0.584183 0.105894 0.089822 P\n0.292190 0.381280 0.889640 P\n0.040484 0.128509 0.389413 P\n0.477254 0.387962 0.641964 P\n0.225464 0.137256 0.142333 P\n0.877928 0.357227 0.838391 P\n0.626687 0.106499 0.338746 P\n0.553967 0.944942 0.090076 O\n0.454916 0.986654 0.269009 O\n0.134649 0.986280 0.166237 O\n0.805743 0.914640 0.596582 O\n0.556892 0.664697 0.096166 O\n0.659843 0.803807 0.413399 O\n0.425692 0.910870 0.520791 O\n0.182579 0.656183 0.021409 O\n0.444797 0.966622 0.675832 O\n0.192833 0.714332 0.176036 O\n0.167391 0.774978 0.336755 O\n0.865311 0.767282 0.217377 O\n0.107979 0.860089 0.574992 O\n0.858603 0.608524 0.074716 O\n0.584986 0.834959 0.823186 O\n0.335115 0.584976 0.323123 O\n0.735230 0.821341 0.965003 O\n0.483875 0.571477 0.464640 O\n0.303064 0.692569 0.591711 O\n0.048455 0.439550 0.091028 O\n0.353611 0.841690 0.926437 O\n0.103436 0.592846 0.426024 O\n0.214486 0.735833 0.770706 O\n0.964575 0.486059 0.270851 O\n0.888120 0.736960 0.670141 O\n0.639139 0.487488 0.170386 O\n0.906548 0.797296 0.839925 O\n0.657284 0.548672 0.340496 O\n0.310558 0.424875 0.600123 O\n0.059279 0.174547 0.099766 O\n0.409209 0.552462 0.910184 O\n0.159612 0.300338 0.409291 O\n0.935350 0.409836 0.520601 O\n0.677575 0.163549 0.019601 O\n0.952591 0.471901 0.673908 O\n0.704699 0.223840 0.173546 O\n0.913745 0.520824 0.832584 O\n0.662900 0.270106 0.331807 O\n0.609557 0.519780 0.718743 O\n0.357804 0.270122 0.218497 O\n0.612123 0.364936 0.575361 O\n0.361815 0.116287 0.075673 O\n0.081583 0.332910 0.823621 O\n0.831055 0.082896 0.323805 O\n0.240020 0.322701 0.965155 O\n0.991190 0.072595 0.465574 O\n0.798612 0.192093 0.589061 O\n0.842425 0.335163 0.923212 O\n0.591156 0.084676 0.423317 O\n0.705246 0.236659 0.769375 O\n0.386318 0.236808 0.666729 O\n0.404349 0.291754 0.842863 O\n0.153299 0.040578 0.342350 O\n0.910819 0.051552 0.912434 O\n0.416760 0.024320 0.836531 O\n0.114340 0.017553 0.717478 O\n",
"nsites": 84,
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"elements": [
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"V",
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"P",
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],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.8982177471613118,
"density_atomic": 0.07940029166608391,
"volume": 1057.930622638769,
"volume_molar": 7.584532290291795,
"formula_full": "Li4 V4 Fe4 P16 O56",
"formula_reduced": "LiVFe(P2O7)2",
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"energy": -657.0971978900001,
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"updated_at": "2021-11-28T01:36:14.172000Z",
"spacegroup": 1
},
{
"id": "mp-23911",
"created_at": "2022-09-04T14:42:43.661263Z",
"structure_string": "Mg2 H40 S4 N4 O28\n1.0\n12.666198 0.000000 0.000000\n0.000000 6.271767 0.000000\n0.000000 2.806238 8.954355\nMg H S N O\n2 40 4 4 28\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.644220 0.670656 0.528895 H\n0.144220 0.329344 0.971105 H\n0.355780 0.329344 0.471105 H\n0.855780 0.670656 0.028895 H\n0.562205 0.660688 0.403926 H\n0.062205 0.339312 0.096074 H\n0.437795 0.339312 0.596074 H\n0.937795 0.660688 0.903926 H\n0.314368 0.995376 0.358299 H\n0.814368 0.004624 0.141701 H\n0.685632 0.004624 0.641701 H\n0.185632 0.995376 0.858299 H\n0.401304 0.055221 0.232320 H\n0.901304 0.944779 0.267680 H\n0.598696 0.944779 0.767680 H\n0.098696 0.055221 0.732320 H\n0.374744 0.901616 0.747245 H\n0.874744 0.098384 0.752755 H\n0.625256 0.098384 0.252755 H\n0.125256 0.901616 0.247245 H\n0.408894 0.671221 0.719325 H\n0.908894 0.328779 0.780675 H\n0.591106 0.328779 0.280675 H\n0.091106 0.671221 0.219325 H\n0.070813 0.637527 0.668287 H\n0.570813 0.362473 0.831713 H\n0.929187 0.362473 0.331713 H\n0.429187 0.637527 0.168287 H\n0.156752 0.521563 0.575046 H\n0.656752 0.478437 0.924954 H\n0.843248 0.478437 0.424954 H\n0.343248 0.521563 0.075046 H\n0.199820 0.596964 0.722123 H\n0.699820 0.403036 0.777877 H\n0.800180 0.403036 0.277877 H\n0.300180 0.596964 0.222123 H\n0.165960 0.794864 0.557538 H\n0.665960 0.205136 0.942462 H\n0.334040 0.794864 0.057538 H\n0.834040 0.205136 0.442462 H\n0.139525 0.257320 0.404849 S\n0.639525 0.742680 0.095151 S\n0.860475 0.742680 0.595151 S\n0.360475 0.257320 0.904849 S\n0.148848 0.638900 0.631577 N\n0.648848 0.361100 0.868423 N\n0.851152 0.361100 0.368423 N\n0.351152 0.638900 0.131577 N\n0.105592 0.831562 0.169826 O\n0.069709 0.297283 0.003116 O\n0.430291 0.297283 0.503116 O\n0.930291 0.702717 0.996884 O\n0.389485 0.970194 0.338692 O\n0.889485 0.029806 0.161308 O\n0.610515 0.029806 0.661308 O\n0.110515 0.970194 0.838692 O\n0.394408 0.831562 0.669826 O\n0.894408 0.168438 0.830174 O\n0.605592 0.168438 0.330174 O\n0.569709 0.702717 0.496884 O\n0.321822 0.042907 0.882553 O\n0.821822 0.957093 0.617447 O\n0.678178 0.957093 0.117447 O\n0.231017 0.410091 0.402393 O\n0.433510 0.373851 0.779185 O\n0.933510 0.626149 0.720815 O\n0.566490 0.626149 0.220815 O\n0.066490 0.373851 0.279185 O\n0.417668 0.212787 0.048094 O\n0.917668 0.787213 0.451906 O\n0.582332 0.787213 0.951906 O\n0.082332 0.212787 0.548094 O\n0.268983 0.410091 0.902393 O\n0.768983 0.589909 0.597607 O\n0.731017 0.589909 0.097607 O\n0.178178 0.042907 0.382553 O\n",
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"formula_full": "Mg2 H40 S4 N4 O28",
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"energy": -435.36966054,
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{
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