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{
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"results": [
{
"id": "mp-1221479",
"created_at": "2022-09-04T14:44:29.402205Z",
"structure_string": "Na6 Mn4 Cu2 H20 S8 O34\n1.0\n-7.657902 0.000000 1.452647\n0.021722 0.000000 -7.879864\n0.000000 -14.567968 0.000000\nNa Mn Cu H S O\n6 4 2 20 8 34\ndirect\n0.150327 0.783937 0.751808 Na\n0.849673 0.216063 0.251808 Na\n0.467081 0.192588 0.401582 Na\n0.532919 0.807412 0.901582 Na\n0.513641 0.802643 0.592228 Na\n0.486359 0.197357 0.092228 Na\n0.763942 0.343401 0.613923 Mn\n0.236058 0.656599 0.113923 Mn\n0.235305 0.656882 0.385287 Mn\n0.764695 0.343118 0.885287 Mn\n0.305494 0.279042 0.749742 Cu\n0.694506 0.720958 0.249742 Cu\n0.692191 0.561909 0.474440 H\n0.307809 0.438091 0.974440 H\n0.308173 0.438102 0.525550 H\n0.691827 0.561898 0.025550 H\n0.864292 0.129711 0.481481 H\n0.135708 0.870289 0.981481 H\n0.135656 0.871285 0.518086 H\n0.864344 0.128715 0.018086 H\n0.045671 0.198161 0.535257 H\n0.954329 0.801839 0.035257 H\n0.954097 0.802456 0.464314 H\n0.045903 0.197544 0.964314 H\n0.807824 0.444664 0.429512 H\n0.192176 0.555336 0.929512 H\n0.191371 0.554595 0.570301 H\n0.808629 0.445405 0.070301 H\n0.883262 0.011401 0.747508 H\n0.116738 0.988599 0.247508 H\n0.811292 0.825712 0.707222 H\n0.188708 0.174288 0.207222 H\n0.051760 0.384743 0.749692 S\n0.948240 0.615257 0.249692 S\n0.512493 0.526306 0.749353 S\n0.487507 0.473694 0.249353 S\n0.349356 0.132457 0.620514 S\n0.650644 0.867543 0.120514 S\n0.650498 0.867080 0.380062 S\n0.349502 0.132920 0.880062 S\n0.035389 0.496799 0.665386 O\n0.964611 0.503201 0.165386 O\n0.964410 0.504566 0.334443 O\n0.035590 0.495434 0.834443 O\n0.917515 0.188316 0.537885 O\n0.082485 0.811684 0.037885 O\n0.081853 0.808738 0.462894 O\n0.918147 0.191262 0.962894 O\n0.634724 0.542182 0.665420 O\n0.365276 0.457818 0.165420 O\n0.372871 0.466102 0.334960 O\n0.627129 0.533898 0.834960 O\n0.545282 0.131413 0.606834 O\n0.454718 0.868587 0.106834 O\n0.454728 0.867607 0.394478 O\n0.545273 0.132393 0.894478 O\n0.441601 0.692544 0.749514 O\n0.558399 0.307456 0.249514 O\n0.874331 0.253052 0.749512 O\n0.125669 0.746948 0.249512 O\n0.890656 0.888507 0.752724 O\n0.109344 0.111493 0.252724 O\n0.288424 0.215581 0.534512 O\n0.711576 0.784419 0.034512 O\n0.712281 0.784888 0.466326 O\n0.287719 0.215112 0.966326 O\n0.714248 0.440921 0.476021 O\n0.285752 0.559079 0.976021 O\n0.285770 0.559025 0.524152 O\n0.714230 0.440975 0.024152 O\n0.263748 0.942342 0.618218 O\n0.736252 0.057658 0.118218 O\n0.735426 0.057148 0.381758 O\n0.264574 0.942852 0.881758 O\n",
"nsites": 74,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mn-Na-O-S",
"density": 2.4672097042995764,
"density_atomic": 0.08422312925120021,
"volume": 878.6185060791419,
"volume_molar": 7.1502220512831185,
"formula_full": "Na6 Mn4 Cu2 H20 S8 O34",
"formula_reduced": "Na3Mn2CuH10S4O17",
"formula_anonymous": "AB2C3D4E10F17",
"energy": -442.30303407,
"energy_per_atom": -5.977068027972973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.27303407,
"band_gap": 3.9056,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9987753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.058000Z",
"spacegroup": 4
},
{
"id": "mp-1223363",
"created_at": "2022-09-04T14:44:29.868127Z",
"structure_string": "K2 S2 O4 F2\n1.0\n5.878979 0.000000 0.000000\n0.000000 4.718282 0.000000\n0.000000 2.110410 6.874725\nK S O F\n2 2 4 2\ndirect\n0.250788 0.344844 0.289061 K\n0.750788 0.655156 0.710939 K\n0.726210 0.944103 0.162281 S\n0.226210 0.055897 0.837719 S\n0.044114 0.172278 0.692061 O\n0.544114 0.827722 0.307939 O\n0.753486 0.268527 0.120272 O\n0.253486 0.731473 0.879728 O\n0.975402 0.824501 0.318674 F\n0.475402 0.175499 0.681326 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"S",
"O",
"F"
],
"chemical_system": "F-K-O-S",
"density": 2.1274961010050464,
"density_atomic": 0.05243953919400338,
"volume": 190.6958023220679,
"volume_molar": 11.483969639246276,
"formula_full": "K2 S2 O4 F2",
"formula_reduced": "KSO2F",
"formula_anonymous": "ABCD2",
"energy": -55.90990434,
"energy_per_atom": -5.590990434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -52.23790434,
"band_gap": 4.1568000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.023000Z",
"spacegroup": 4
},
{
"id": "mp-1201848",
"created_at": "2022-09-04T14:44:29.792417Z",
"structure_string": "K2 V2 H12 Se2 O18\n1.0\n10.141139 0.000000 0.000000\n0.000000 6.466224 0.000000\n0.000000 2.047502 6.379328\nK V H Se O\n2 2 12 2 18\ndirect\n0.154322 0.304987 0.183028 K\n0.654322 0.695013 0.816972 K\n0.004945 0.611397 0.611868 V\n0.504945 0.388603 0.388132 V\n0.211626 0.764224 0.313914 H\n0.711626 0.235776 0.686086 H\n0.858053 0.115815 0.079955 H\n0.358053 0.884185 0.920045 H\n0.862242 0.983843 0.315459 H\n0.362242 0.016157 0.684541 H\n0.267350 0.673028 0.745018 H\n0.767350 0.326972 0.254982 H\n0.082412 0.793123 0.184069 H\n0.582412 0.206877 0.815931 H\n0.770427 0.537127 0.336999 H\n0.270427 0.462873 0.663001 H\n0.001117 0.069500 0.734284 Se\n0.501117 0.930500 0.265716 Se\n0.452849 0.463087 0.142776 O\n0.952849 0.536913 0.857224 O\n0.366950 0.321213 0.533628 O\n0.866950 0.678787 0.466372 O\n0.713207 0.451281 0.270333 O\n0.213207 0.548719 0.729667 O\n0.624754 0.305443 0.688650 O\n0.124754 0.694557 0.311350 O\n0.058709 0.919661 0.583338 O\n0.558709 0.080339 0.416662 O\n0.036017 0.321557 0.569283 O\n0.536017 0.678443 0.430717 O\n0.085537 0.017784 0.954121 O\n0.585537 0.982216 0.045879 O\n0.340314 0.957717 0.221019 O\n0.840314 0.042283 0.778981 O\n0.869870 0.133319 0.219087 O\n0.369870 0.866681 0.780913 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-Se-V",
"density": 2.5328798770139556,
"density_atomic": 0.08605776992611186,
"volume": 418.32364504575423,
"volume_molar": 6.997788538060579,
"formula_full": "K2 V2 H12 Se2 O18",
"formula_reduced": "KVH6SeO9",
"formula_anonymous": "ABCD6E9",
"energy": -212.71668179,
"energy_per_atom": -5.908796716388888,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -196.95068179,
"band_gap": 2.7192,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.811000Z",
"spacegroup": 4
},
{
"id": "mp-626727",
"created_at": "2022-09-04T14:44:29.892825Z",
"structure_string": "Sr2 H8 O6\n1.0\n6.843511 0.000000 0.000000\n0.000000 3.694739 0.000000\n0.000000 0.019495 6.209718\nSr H O\n2 8 6\ndirect\n0.754249 0.992538 0.622027 Sr\n0.254249 0.007462 0.377973 Sr\n0.820586 0.785741 0.118659 H\n0.832567 0.205175 0.112877 H\n0.320586 0.214259 0.881341 H\n0.332567 0.794825 0.887123 H\n0.603520 0.448858 0.946696 H\n0.103520 0.551142 0.053304 H\n0.592599 0.502190 0.290780 H\n0.092599 0.497810 0.709220 H\n0.874592 0.992587 0.206787 O\n0.374592 0.007413 0.793213 O\n0.743557 0.486774 0.930943 O\n0.243557 0.513226 0.069057 O\n0.537932 0.498720 0.436250 O\n0.037932 0.501280 0.563750 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 2.953828633829794,
"density_atomic": 0.10190262464802022,
"volume": 157.01263883305532,
"volume_molar": 5.909701325948133,
"formula_full": "Sr2 H8 O6",
"formula_reduced": "SrH4O3",
"formula_anonymous": "AB3C4",
"energy": -88.9707576,
"energy_per_atom": -5.56067235,
"energy_above_hull": null,
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"energy_uncorrected": -84.8487576,
"band_gap": 4.5679,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.412000Z",
"spacegroup": 4
},
{
"id": "mp-694875",
"created_at": "2022-09-04T14:44:30.782410Z",
"structure_string": "Ba4 Ca4 Zn10 Fe6 O28\n1.0\n7.406789 0.000000 0.000000\n0.000000 8.732336 0.000000\n0.000000 0.384883 12.746124\nBa Ca Zn Fe O\n4 4 10 6 28\ndirect\n0.866394 0.428077 0.747481 Ba\n0.499272 0.118939 0.678608 Ba\n0.999272 0.881061 0.321392 Ba\n0.366394 0.571923 0.252519 Ba\n0.384536 0.496107 0.940794 Ca\n0.521787 0.069327 0.287654 Ca\n0.021787 0.930673 0.712346 Ca\n0.884536 0.503893 0.059206 Ca\n0.316420 0.519180 0.704970 Zn\n0.148545 0.197802 0.902983 Zn\n0.906689 0.135405 0.539849 Zn\n0.280952 0.248775 0.415007 Zn\n0.631360 0.117575 0.968412 Zn\n0.406689 0.864595 0.460151 Zn\n0.780952 0.751225 0.584993 Zn\n0.648545 0.802198 0.097017 Zn\n0.816420 0.480820 0.295030 Zn\n0.131360 0.882425 0.031588 Zn\n0.760583 0.750871 0.879907 Fe\n0.556863 0.500772 0.512617 Fe\n0.056863 0.499228 0.487383 Fe\n0.882027 0.150948 0.114765 Fe\n0.382027 0.849052 0.885235 Fe\n0.260583 0.249129 0.120093 Fe\n0.912532 0.772789 0.001600 O\n0.412532 0.227211 0.998400 O\n0.183935 0.986796 0.862257 O\n0.838509 0.742891 0.740875 O\n0.111928 0.575547 0.617367 O\n0.810546 0.529433 0.540597 O\n0.310546 0.470567 0.459403 O\n0.689030 0.551891 0.919193 O\n0.839032 0.137608 0.683471 O\n0.519864 0.406431 0.647088 O\n0.026056 0.279101 0.454926 O\n0.879342 0.219706 0.969185 O\n0.857307 0.313539 0.198235 O\n0.209968 0.368517 0.814908 O\n0.115287 0.054211 0.127376 O\n0.935237 0.913895 0.523047 O\n0.435237 0.086105 0.476953 O\n0.615287 0.945789 0.872624 O\n0.709968 0.631483 0.185092 O\n0.357307 0.686461 0.801765 O\n0.379342 0.780294 0.030815 O\n0.526056 0.720899 0.545074 O\n0.019864 0.593569 0.352912 O\n0.339032 0.862392 0.316529 O\n0.189030 0.448109 0.080807 O\n0.611928 0.424453 0.382633 O\n0.338509 0.257109 0.259125 O\n0.683935 0.013204 0.137743 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Zn",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Fe-O-Zn",
"density": 4.324089648708903,
"density_atomic": 0.06307609426526002,
"volume": 824.401076282868,
"volume_molar": 9.547421777059478,
"formula_full": "Ba4 Ca4 Zn10 Fe6 O28",
"formula_reduced": "Ba2Ca2Zn5Fe3O14",
"formula_anonymous": "A2B2C3D5E14",
"energy": -321.61286935,
"energy_per_atom": -6.184862872115384,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.047000Z",
"spacegroup": 4
},
{
"id": "mp-774458",
"created_at": "2022-09-04T14:44:31.096865Z",
"structure_string": "Li8 Mn2 V6 P16 O56\n1.0\n8.279049 0.000000 0.000000\n0.000000 4.872657 0.000000\n0.000000 0.602794 26.707817\nLi Mn V P O\n8 2 6 16 56\ndirect\n0.362616 0.161981 0.080921 Li\n0.362693 0.161903 0.580542 Li\n0.862768 0.338030 0.169345 Li\n0.862494 0.336782 0.668716 Li\n0.362768 0.661970 0.830655 Li\n0.362494 0.663218 0.331284 Li\n0.862616 0.838019 0.919079 Li\n0.862693 0.838097 0.419458 Li\n0.999212 0.149321 0.567446 Mn\n0.499212 0.850679 0.432554 Mn\n0.999741 0.148691 0.067829 V\n0.499760 0.351234 0.182221 V\n0.499388 0.351654 0.682091 V\n0.999760 0.648766 0.817779 V\n0.999388 0.648346 0.317909 V\n0.499741 0.851309 0.932171 V\n0.180292 0.139393 0.880531 P\n0.783367 0.169767 0.771422 P\n0.180036 0.138886 0.379770 P\n0.784146 0.169376 0.271542 P\n0.283856 0.330420 0.978530 P\n0.680373 0.360753 0.869488 P\n0.285749 0.332203 0.477908 P\n0.678695 0.359516 0.369675 P\n0.180373 0.639247 0.130512 P\n0.783856 0.669580 0.021470 P\n0.178695 0.640484 0.630325 P\n0.785750 0.667797 0.522092 P\n0.283367 0.830233 0.228578 P\n0.680292 0.860607 0.119469 P\n0.284146 0.830624 0.728458 P\n0.680036 0.861114 0.620230 P\n0.843849 0.005033 0.123451 O\n0.538295 0.054280 0.129435 O\n0.677770 0.094374 0.901412 O\n0.842355 0.002327 0.625647 O\n0.536181 0.053055 0.629415 O\n0.433645 0.143750 0.979338 O\n0.677168 0.093201 0.401916 O\n0.323749 0.124563 0.212696 O\n0.152801 0.218865 0.938289 O\n0.435454 0.143576 0.478811 O\n0.696337 0.188220 0.221301 O\n0.324406 0.124513 0.712964 O\n0.652612 0.281202 0.811912 O\n0.154513 0.219849 0.437915 O\n0.695359 0.188668 0.721570 O\n0.196220 0.311966 0.028628 O\n0.933550 0.355662 0.770745 O\n0.652344 0.280668 0.311696 O\n0.824102 0.375386 0.037135 O\n0.200922 0.318146 0.528332 O\n0.178106 0.405575 0.848739 O\n0.933326 0.356682 0.270650 O\n0.826006 0.369740 0.537222 O\n0.175422 0.408240 0.348606 O\n0.038115 0.445711 0.120457 O\n0.843813 0.504947 0.873567 O\n0.343813 0.495053 0.126433 O\n0.036780 0.446003 0.620397 O\n0.538115 0.554289 0.879543 O\n0.842771 0.503367 0.373498 O\n0.342771 0.496633 0.626502 O\n0.536780 0.553997 0.379603 O\n0.678106 0.594425 0.151261 O\n0.324102 0.624614 0.962865 O\n0.433550 0.644338 0.229255 O\n0.675422 0.591760 0.651394 O\n0.696220 0.688034 0.971372 O\n0.326006 0.630260 0.462778 O\n0.152612 0.718798 0.188088 O\n0.433326 0.643318 0.729350 O\n0.700922 0.681854 0.471668 O\n0.196337 0.811780 0.778699 O\n0.652801 0.781135 0.061711 O\n0.152344 0.719332 0.688304 O\n0.823749 0.875437 0.787304 O\n0.195359 0.811332 0.278430 O\n0.933645 0.856250 0.020662 O\n0.654513 0.780151 0.562085 O\n0.824406 0.875487 0.287036 O\n0.177770 0.905626 0.098588 O\n0.935454 0.856424 0.521189 O\n0.038295 0.945720 0.870565 O\n0.343849 0.994967 0.876549 O\n0.177168 0.906799 0.598084 O\n0.036181 0.946945 0.370585 O\n0.342355 0.997673 0.374353 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8706743966325132,
"density_atomic": 0.08167666305221938,
"volume": 1077.4191392189693,
"volume_molar": 7.373147402153035,
"formula_full": "Li8 Mn2 V6 P16 O56",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -688.934985,
"energy_per_atom": -7.828806647727273,
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"band_gap": 0.5732000000000002,
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"updated_at": "2021-11-28T01:36:43.135000Z",
"spacegroup": 4
},
{
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}