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{
"count": 146323,
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"results": [
{
"id": "mp-755531",
"created_at": "2022-09-04T14:41:02.921827Z",
"structure_string": "Li2 V2 P8 H8 O28\n1.0\n5.167416 0.075544 -0.107047\n-0.605973 13.524793 0.467103\n-1.031320 -0.528767 7.352759\nLi V P H O\n2 2 8 8 28\ndirect\n0.248522 0.249811 0.000979 Li\n0.751245 0.750285 0.999239 Li\n0.500201 0.499964 0.999810 V\n0.000116 0.000039 0.000052 V\n0.429649 0.090261 0.729681 P\n0.929534 0.590105 0.729546 P\n0.070633 0.409917 0.270295 P\n0.570269 0.909711 0.270465 P\n0.694062 0.302767 0.762884 P\n0.194256 0.802633 0.762806 P\n0.805780 0.197416 0.237250 P\n0.305844 0.697148 0.236995 P\n0.464209 0.370397 0.524583 H\n0.964206 0.870286 0.524627 H\n0.035743 0.129775 0.475492 H\n0.535627 0.629565 0.475366 H\n0.201890 0.487382 0.636580 H\n0.701857 0.987418 0.636749 H\n0.298068 0.012563 0.363443 H\n0.798168 0.512629 0.363177 H\n0.273994 0.065515 0.879192 O\n0.773782 0.565462 0.879019 O\n0.226520 0.434513 0.120874 O\n0.726015 0.934490 0.121032 O\n0.291381 0.073281 0.536057 O\n0.791188 0.573209 0.535912 O\n0.208827 0.426796 0.463983 O\n0.708419 0.926673 0.464114 O\n0.567892 0.371497 0.889694 O\n0.068613 0.871142 0.890235 O\n0.931409 0.128854 0.109904 O\n0.432166 0.628449 0.110204 O\n0.526024 0.219767 0.185357 O\n0.026137 0.719469 0.184841 O\n0.973754 0.280447 0.815065 O\n0.474024 0.780281 0.814674 O\n0.508779 0.203056 0.769890 O\n0.008797 0.702950 0.769687 O\n0.991266 0.297076 0.230129 O\n0.491125 0.796932 0.230190 O\n0.639040 0.338936 0.563927 O\n0.139138 0.838904 0.563893 O\n0.860926 0.161220 0.436206 O\n0.360730 0.660982 0.435967 O\n0.693937 0.028921 0.755878 O\n0.193715 0.528802 0.755769 O\n0.806517 0.471231 0.243994 O\n0.306006 0.971073 0.244291 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.6482328290056985,
"density_atomic": 0.09339968100043326,
"volume": 513.9203848006433,
"volume_molar": 6.447710201464247,
"formula_full": "Li2 V2 P8 H8 O28",
"formula_reduced": "LiVP4(H2O7)2",
"formula_anonymous": "ABC4D4E14",
"energy": -341.66418318,
"energy_per_atom": -7.11800381625,
"energy_above_hull": null,
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"band_gap": 2.1292,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3935073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.587000Z",
"spacegroup": 2
},
{
"id": "mp-1196252",
"created_at": "2022-09-04T14:44:03.765904Z",
"structure_string": "Cd4 P56 Pb4\n1.0\n9.774000 0.000000 0.000000\n0.000000 12.127461 0.000000\n0.000000 0.000000 15.019309\nCd P Pb\n4 56 4\ndirect\n0.250000 0.853840 0.874636 Cd\n0.250000 0.646160 0.374636 Cd\n0.750000 0.146160 0.125364 Cd\n0.750000 0.353840 0.625364 Cd\n0.250000 0.680859 0.544529 P\n0.250000 0.819141 0.044529 P\n0.750000 0.319141 0.455471 P\n0.750000 0.180859 0.955471 P\n0.250000 0.266641 0.963806 P\n0.250000 0.233359 0.463806 P\n0.750000 0.733359 0.036194 P\n0.750000 0.766641 0.536194 P\n0.250000 0.121918 0.584524 P\n0.250000 0.378082 0.084524 P\n0.750000 0.878082 0.415476 P\n0.750000 0.621918 0.915476 P\n0.250000 0.644261 0.850421 P\n0.250000 0.855739 0.350421 P\n0.750000 0.355739 0.149579 P\n0.750000 0.144261 0.649579 P\n0.070411 0.158812 0.984127 P\n0.429589 0.341188 0.484127 P\n0.570411 0.841188 0.015873 P\n0.929589 0.658812 0.515873 P\n0.929589 0.841188 0.015873 P\n0.570411 0.658812 0.515873 P\n0.429589 0.158812 0.984127 P\n0.070411 0.341188 0.484127 P\n0.072517 0.792179 0.559043 P\n0.427483 0.707821 0.059043 P\n0.572517 0.207821 0.440957 P\n0.927483 0.292179 0.940957 P\n0.927483 0.207821 0.440957 P\n0.572517 0.292179 0.940957 P\n0.427483 0.792179 0.559043 P\n0.072517 0.707821 0.059043 P\n0.075553 0.593639 0.932813 P\n0.424447 0.906361 0.432813 P\n0.575553 0.406361 0.067187 P\n0.924447 0.093639 0.567187 P\n0.924447 0.406361 0.067187 P\n0.575553 0.093639 0.567187 P\n0.424447 0.593639 0.932813 P\n0.075553 0.906361 0.432813 P\n0.069101 0.176183 0.661240 P\n0.430899 0.323817 0.161240 P\n0.569101 0.823817 0.338760 P\n0.930899 0.676183 0.838760 P\n0.930899 0.823817 0.338760 P\n0.569101 0.676183 0.838760 P\n0.430899 0.176183 0.661240 P\n0.069101 0.323817 0.161240 P\n0.034151 0.351899 0.628824 P\n0.465849 0.148101 0.128824 P\n0.534151 0.648101 0.371176 P\n0.965849 0.851899 0.871176 P\n0.965849 0.648101 0.371176 P\n0.534151 0.851899 0.871176 P\n0.465849 0.351899 0.628824 P\n0.034151 0.148101 0.128824 P\n0.250000 0.506598 0.682795 Pb\n0.250000 0.993402 0.182795 Pb\n0.750000 0.493402 0.317205 Pb\n0.750000 0.006598 0.817205 Pb\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Cd",
"P",
"Pb"
],
"chemical_system": "Cd-P-Pb",
"density": 2.810298196098759,
"density_atomic": 0.035949081635727756,
"volume": 1780.2958264278445,
"volume_molar": 16.751862595607825,
"formula_full": "Cd4 P56 Pb4",
"formula_reduced": "CdP14Pb",
"formula_anonymous": "ABC14",
"energy": -319.03374534,
"energy_per_atom": -4.9849022709375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -319.03374534,
"band_gap": 1.0405000000000002,
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"is_magnetic": false,
"total_magnetization": 0.0009701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.603000Z",
"spacegroup": 62
},
{
"id": "mp-1214802",
"created_at": "2022-09-04T14:40:54.272294Z",
"structure_string": "Ba4 Sm6 Si6 Se2 O24\n1.0\n5.050183 -8.747174 0.000000\n5.050183 8.747174 0.000000\n0.000000 0.000000 7.205267\nBa Sm Si Se O\n4 6 6 2 24\ndirect\n0.666667 0.333333 0.998193 Ba\n0.333333 0.666667 0.001807 Ba\n0.333333 0.666667 0.498193 Ba\n0.666667 0.333333 0.501807 Ba\n0.733497 0.995573 0.750000 Sm\n0.266503 0.004427 0.250000 Sm\n0.262076 0.266503 0.750000 Sm\n0.737924 0.733497 0.250000 Sm\n0.004427 0.737924 0.750000 Sm\n0.995573 0.262076 0.250000 Sm\n0.979315 0.360941 0.750000 Si\n0.020685 0.639059 0.250000 Si\n0.381626 0.020685 0.750000 Si\n0.618374 0.979315 0.250000 Si\n0.639059 0.618374 0.750000 Si\n0.360941 0.381626 0.250000 Si\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n0.901162 0.246785 0.930828 O\n0.098838 0.753215 0.069172 O\n0.345622 0.098838 0.930828 O\n0.098838 0.753215 0.430828 O\n0.654378 0.901162 0.069172 O\n0.901162 0.246785 0.569172 O\n0.753215 0.654378 0.930828 O\n0.654378 0.901162 0.430828 O\n0.246785 0.345622 0.069172 O\n0.345622 0.098838 0.569172 O\n0.246785 0.345622 0.430828 O\n0.753215 0.654378 0.569172 O\n0.919080 0.486272 0.750000 O\n0.080920 0.513728 0.250000 O\n0.567193 0.080920 0.750000 O\n0.432807 0.919080 0.250000 O\n0.513728 0.432807 0.750000 O\n0.486272 0.567193 0.250000 O\n0.554753 0.720440 0.750000 O\n0.445247 0.279560 0.250000 O\n0.165687 0.445247 0.750000 O\n0.834313 0.554753 0.250000 O\n0.279560 0.834313 0.750000 O\n0.720440 0.165687 0.250000 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Ba",
"Sm",
"Si",
"Se",
"O"
],
"chemical_system": "Ba-O-Se-Si-Sm",
"density": 5.63932405546007,
"density_atomic": 0.06597726898019397,
"volume": 636.5828814861703,
"volume_molar": 9.127599327895515,
"formula_full": "Ba4 Sm6 Si6 Se2 O24",
"formula_reduced": "Ba2Sm3Si3SeO12",
"formula_anonymous": "AB2C3D3E12",
"energy": -336.47983978,
"energy_per_atom": -8.011424756666667,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:00.010000Z",
"spacegroup": 176
},
{
"id": "mp-1221334",
"created_at": "2022-09-04T14:41:22.813800Z",
"structure_string": "Pb10 W6 O18 F20\n1.0\n0.004615 -0.054426 7.581912\n-7.616041 7.576196 3.732645\n-7.536247 -7.492290 -3.741408\nPb W O F\n10 6 18 20\ndirect\n0.399557 0.337012 0.170676 Pb\n0.551724 0.687868 0.850290 Pb\n0.225157 0.160486 0.672363 Pb\n0.713873 0.839484 0.310953 Pb\n0.266376 0.495601 0.504482 Pb\n0.764263 0.498790 0.507650 Pb\n0.231397 0.719832 0.162265 Pb\n0.765950 0.289262 0.834274 Pb\n0.058343 0.167325 0.282794 Pb\n0.928257 0.836957 0.709737 Pb\n0.177697 0.461053 0.823572 W\n0.819531 0.538262 0.182405 W\n0.356585 0.818981 0.538422 W\n0.636095 0.176264 0.457932 W\n0.747376 0.004493 0.996930 W\n0.243027 0.013897 0.993701 W\n0.341604 0.835572 0.943805 O\n0.193313 0.158549 0.082914 O\n0.400282 0.909161 0.148268 O\n0.131675 0.069097 0.829167 O\n0.062762 0.355333 0.852660 O\n0.569249 0.638140 0.154662 O\n0.220220 0.841559 0.648664 O\n0.422417 0.138520 0.356440 O\n0.427366 0.359602 0.858876 O\n0.923001 0.646261 0.144814 O\n0.572211 0.854941 0.640479 O\n0.784719 0.139125 0.354885 O\n0.104865 0.446493 0.650059 O\n0.904334 0.551429 0.355100 O\n0.453833 0.647830 0.545504 O\n0.540581 0.347748 0.431681 O\n0.493070 0.034750 0.994014 O\n0.007930 0.978540 0.999441 O\n0.236107 0.522607 0.008040 F\n0.757595 0.474826 0.000190 F\n0.229498 0.003861 0.482577 F\n0.762997 0.997791 0.529511 F\n0.930260 0.612937 0.802005 F\n0.742981 0.383523 0.207861 F\n0.127452 0.800671 0.384850 F\n0.535725 0.206555 0.611365 F\n0.268799 0.613013 0.802316 F\n0.082773 0.389566 0.205448 F\n0.461958 0.804667 0.382493 F\n0.874385 0.208968 0.607456 F\n0.766709 0.832710 0.923801 F\n0.738680 0.174550 0.069449 F\n0.854263 0.929323 0.170105 F\n0.649644 0.073737 0.822602 F\n0.615498 0.454859 0.700721 F\n0.357915 0.536133 0.274751 F\n0.900094 0.712101 0.541169 F\n0.086125 0.282986 0.465210 F\n",
"nsites": 54,
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"elements": [
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"W",
"O",
"F"
],
"chemical_system": "F-O-Pb-W",
"density": 7.346704623909681,
"density_atomic": 0.062168038708790584,
"volume": 868.6135371416242,
"volume_molar": 9.686875901311756,
"formula_full": "Pb10 W6 O18 F20",
"formula_reduced": "Pb5W3O9F10",
"formula_anonymous": "A3B5C9D10",
"energy": -367.30397578,
"energy_per_atom": -6.801925477407407,
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"updated_at": "2021-11-28T01:35:20.095000Z",
"spacegroup": 1
},
{
"id": "mp-654129",
"created_at": "2022-09-04T14:39:46.508930Z",
"structure_string": "Ga8 Ag8 P16 Se48\n1.0\n7.722309 0.000000 0.000000\n0.000000 12.338110 0.000000\n0.000000 0.000000 23.046631\nGa Ag P Se\n8 8 16 48\ndirect\n0.729417 0.864393 0.342190 Ga\n0.770583 0.135607 0.842190 Ga\n0.270583 0.135607 0.657810 Ga\n0.229417 0.864393 0.157810 Ga\n0.229417 0.635607 0.657810 Ga\n0.270583 0.364393 0.157810 Ga\n0.729417 0.635607 0.842190 Ga\n0.770583 0.364393 0.342190 Ga\n0.842532 0.899563 0.516452 Ag\n0.657468 0.399563 0.516452 Ag\n0.842532 0.600437 0.016452 Ag\n0.342532 0.600437 0.483548 Ag\n0.157468 0.399563 0.983548 Ag\n0.657468 0.100437 0.016452 Ag\n0.342532 0.899563 0.983548 Ag\n0.157468 0.100437 0.483548 Ag\n0.545034 0.901226 0.843347 P\n0.758254 0.870107 0.912488 P\n0.758254 0.629893 0.412488 P\n0.241746 0.370107 0.587512 P\n0.045034 0.901226 0.656653 P\n0.454966 0.401226 0.656653 P\n0.954966 0.401226 0.843347 P\n0.741746 0.370107 0.912488 P\n0.045034 0.598774 0.156653 P\n0.258254 0.629893 0.087512 P\n0.258254 0.870107 0.587512 P\n0.954966 0.098774 0.343347 P\n0.545034 0.598774 0.343347 P\n0.741746 0.129893 0.412488 P\n0.454966 0.098774 0.156653 P\n0.241746 0.129893 0.087512 P\n0.370667 0.036444 0.569231 Se\n0.544183 0.266818 0.867943 Se\n0.673653 0.489057 0.619995 Se\n0.813953 0.005786 0.273972 Se\n0.629333 0.536444 0.930769 Se\n0.651029 0.696102 0.492794 Se\n0.129333 0.536444 0.569231 Se\n0.025092 0.262983 0.308565 Se\n0.129333 0.963556 0.069231 Se\n0.813953 0.494214 0.773972 Se\n0.326347 0.989057 0.880005 Se\n0.651029 0.803898 0.992794 Se\n0.186047 0.994214 0.726028 Se\n0.870667 0.463556 0.430769 Se\n0.525092 0.237017 0.691435 Se\n0.025092 0.237017 0.808565 Se\n0.313953 0.494214 0.726028 Se\n0.348971 0.303898 0.507206 Se\n0.455817 0.733182 0.132057 Se\n0.870667 0.036444 0.930769 Se\n0.848971 0.303898 0.992794 Se\n0.955817 0.733182 0.367943 Se\n0.370667 0.463556 0.069231 Se\n0.044183 0.266818 0.632057 Se\n0.525092 0.262983 0.191435 Se\n0.686047 0.505786 0.273972 Se\n0.629333 0.963556 0.430769 Se\n0.544183 0.233182 0.367943 Se\n0.313953 0.005786 0.226028 Se\n0.151029 0.803898 0.507206 Se\n0.173653 0.010943 0.380005 Se\n0.974908 0.737017 0.691435 Se\n0.348971 0.196102 0.007206 Se\n0.826347 0.989057 0.619995 Se\n0.848971 0.196102 0.492794 Se\n0.673653 0.010943 0.119995 Se\n0.955817 0.766818 0.867943 Se\n0.474908 0.737017 0.808565 Se\n0.186047 0.505786 0.226028 Se\n0.974908 0.762983 0.191435 Se\n0.044183 0.233182 0.132057 Se\n0.326347 0.510943 0.380005 Se\n0.151029 0.696102 0.007206 Se\n0.455817 0.766818 0.632057 Se\n0.686047 0.994214 0.773972 Se\n0.173653 0.489057 0.880005 Se\n0.474908 0.762983 0.308565 Se\n0.826347 0.510943 0.119995 Se\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ga",
"Ag",
"P",
"Se"
],
"chemical_system": "Ag-Ga-P-Se",
"density": 4.315263003000939,
"density_atomic": 0.0364323113936659,
"volume": 2195.8529925693583,
"volume_molar": 16.529669761899886,
"formula_full": "Ga8 Ag8 P16 Se48",
"formula_reduced": "GaAg(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -341.72690771,
"energy_per_atom": -4.271586346375,
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"updated_at": "2021-11-28T01:34:42.341000Z",
"spacegroup": 61
},
{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.13154463,
"band_gap": 2.1669,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.379000Z",
"spacegroup": 14
},
{
"id": "mp-677054",
"created_at": "2022-09-04T14:46:08.131079Z",
"structure_string": "Ag12 Sb12 O36\n1.0\n8.102397 0.000000 0.000000\n-2.762231 7.877844 0.000000\n-0.080145 -0.218047 13.440670\nAg Sb O\n12 12 36\ndirect\n0.158908 0.493603 0.499314 Ag\n0.552724 0.551938 0.355003 Ag\n0.955881 0.043390 0.074106 Ag\n0.843623 0.844716 0.841584 Ag\n0.797191 0.783384 0.209546 Ag\n0.324305 0.022546 0.997303 Ag\n0.523733 0.750230 0.539416 Ag\n0.304795 0.302982 0.701432 Ag\n0.628699 0.465750 0.556861 Ag\n0.008051 0.367545 0.989487 Ag\n0.492722 0.103458 0.493758 Ag\n0.999242 0.721755 0.016609 Ag\n0.662100 0.319299 0.163197 Sb\n0.091143 0.575893 0.248760 Sb\n0.160927 0.827614 0.667840 Sb\n0.422636 0.582701 0.078282 Sb\n0.067116 0.904642 0.416474 Sb\n0.587727 0.090616 0.753653 Sb\n0.410474 0.910117 0.248455 Sb\n0.913831 0.074608 0.579836 Sb\n0.586474 0.424468 0.916145 Sb\n0.834504 0.173001 0.330888 Sb\n0.918031 0.416354 0.748020 Sb\n0.342278 0.677499 0.829205 Sb\n0.052599 0.378390 0.336682 O\n0.692437 0.307418 0.017307 O\n0.677707 0.318634 0.313664 O\n0.878611 0.534738 0.162229 O\n0.524424 0.473229 0.184714 O\n0.557863 0.885509 0.834235 O\n0.967051 0.682400 0.347904 O\n0.186856 0.473881 0.135944 O\n0.178590 0.797448 0.521088 O\n0.178443 0.805092 0.177932 O\n0.185476 0.821563 0.818391 O\n0.839297 0.853298 0.498007 O\n0.326922 0.676583 0.317615 O\n0.302478 0.007822 0.356999 O\n0.374876 0.045323 0.664960 O\n0.532019 0.803003 0.148622 O\n0.009497 0.968069 0.691315 O\n0.969109 0.014804 0.309029 O\n0.468787 0.194388 0.853709 O\n0.620028 0.963274 0.333518 O\n0.681294 0.986396 0.641215 O\n0.676766 0.321111 0.683882 O\n0.131292 0.117766 0.501236 O\n0.826036 0.181576 0.178888 O\n0.364614 0.369826 0.994376 O\n0.824622 0.191064 0.818320 O\n0.809610 0.192330 0.477364 O\n0.825029 0.529608 0.859690 O\n0.028195 0.307714 0.640899 O\n0.450883 0.107347 0.157523 O\n0.490765 0.533063 0.806436 O\n0.134818 0.460267 0.828875 O\n0.650484 0.640918 0.999512 O\n0.324136 0.687676 0.676345 O\n0.314361 0.697307 0.976293 O\n0.950916 0.615056 0.664107 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ag",
"Sb",
"O"
],
"chemical_system": "Ag-O-Sb",
"density": 6.448360239734785,
"density_atomic": 0.06993739256837614,
"volume": 857.9101650285205,
"volume_molar": 8.610759622060966,
"formula_full": "Ag12 Sb12 O36",
"formula_reduced": "AgSbO3",
"formula_anonymous": "ABC3",
"energy": -343.86723346,
"energy_per_atom": -5.731120557666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.13523346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.974000Z",
"spacegroup": 1
}
]
}