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{
"count": 146323,
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"results": [
{
"id": "mp-1177389",
"created_at": "2022-09-04T14:45:06.992154Z",
"structure_string": "Li4 Mn3 Cr2 Sn1 P6 O24\n1.0\n8.620503 0.000000 0.000000\n4.091885 7.766609 0.000000\n4.212441 2.615009 7.399593\nLi Mn Cr Sn P O\n4 3 2 1 6 24\ndirect\n0.747237 0.149123 0.350223 Li\n0.296204 0.844484 0.641363 Li\n0.637229 0.307631 0.846391 Li\n0.859892 0.631731 0.318428 Li\n0.152924 0.150887 0.149682 Mn\n0.347254 0.353655 0.348522 Mn\n0.653333 0.657910 0.659651 Mn\n0.014600 0.997901 0.003674 Cr\n0.493795 0.499795 0.500351 Cr\n0.850121 0.846620 0.851198 Sn\n0.243968 0.556475 0.948991 P\n0.572744 0.955894 0.247246 P\n0.924127 0.243282 0.538598 P\n0.063563 0.741558 0.449892 P\n0.435642 0.049113 0.750716 P\n0.747535 0.437016 0.052869 P\n0.100737 0.282662 0.482791 O\n0.287569 0.537543 0.104391 O\n0.066839 0.903547 0.271845 O\n0.579520 0.093141 0.300934 O\n0.014430 0.803640 0.610269 O\n0.254900 0.593106 0.440576 O\n0.248661 0.070049 0.905225 O\n0.448523 0.231307 0.594219 O\n0.161594 0.416861 0.991397 O\n0.602350 0.423865 0.243477 O\n0.103571 0.766725 0.894442 O\n0.418592 0.032307 0.170348 O\n0.595697 0.983555 0.826248 O\n0.901224 0.248148 0.073930 O\n0.409104 0.562822 0.765538 O\n0.810782 0.601075 0.001097 O\n0.567877 0.767925 0.403825 O\n0.775864 0.903452 0.097014 O\n0.745435 0.416172 0.554341 O\n0.926987 0.173511 0.410782 O\n0.458113 0.905315 0.684127 O\n0.886568 0.106130 0.743984 O\n0.678615 0.467017 0.907508 O\n0.916282 0.664051 0.486900 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
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"Mn",
"Cr",
"Sn",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P-Sn",
"density": 3.301879995096932,
"density_atomic": 0.0807398818249103,
"volume": 495.4181142690128,
"volume_molar": 7.458694047954399,
"formula_full": "Li4 Mn3 Cr2 Sn1 P6 O24",
"formula_reduced": "Li4Mn3Cr2Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -309.60151655,
"energy_per_atom": -7.740037913749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -284.11151655,
"band_gap": 1.915,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.383000Z",
"spacegroup": 1
},
{
"id": "mp-1228198",
"created_at": "2022-09-04T14:44:09.212880Z",
"structure_string": "Ca4 Mg1 Zn1 As4 H8 O20\n1.0\n-0.048697 -0.019104 5.658502\n5.637515 -0.038479 -1.944824\n0.248409 13.051243 1.951285\nCa Mg Zn As H O\n4 1 1 4 8 20\ndirect\n0.232164 0.587650 0.118541 Ca\n0.730550 0.088019 0.619128 Ca\n0.269450 0.911981 0.380872 Ca\n0.767836 0.412350 0.881459 Ca\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.950459 0.284504 0.377271 As\n0.448731 0.783486 0.876999 As\n0.551269 0.216514 0.123001 As\n0.049541 0.715496 0.622729 As\n0.727292 0.812503 0.346874 H\n0.228516 0.312112 0.847191 H\n0.771484 0.687888 0.152809 H\n0.272708 0.187497 0.653126 H\n0.541016 0.574538 0.302230 H\n0.041610 0.072904 0.802140 H\n0.958390 0.927096 0.197860 H\n0.458984 0.425462 0.697770 H\n0.640800 0.223329 0.435723 O\n0.137507 0.718386 0.934339 O\n0.862493 0.281614 0.065661 O\n0.359200 0.776671 0.564277 O\n0.058375 0.536574 0.303903 O\n0.557627 0.035794 0.803912 O\n0.442373 0.964206 0.196088 O\n0.941625 0.463426 0.696097 O\n0.559517 0.679867 0.364489 O\n0.058350 0.181375 0.863713 O\n0.941650 0.818625 0.136287 O\n0.440483 0.320133 0.635511 O\n0.126880 0.281357 0.474366 O\n0.619536 0.777712 0.975956 O\n0.380464 0.222288 0.024044 O\n0.873120 0.718643 0.525634 O\n0.967775 0.035878 0.308631 O\n0.468478 0.535369 0.808391 O\n0.531522 0.464631 0.191609 O\n0.032225 0.964122 0.691369 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Ca",
"Mg",
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Mg-O-Zn",
"density": 3.5090310167754164,
"density_atomic": 0.09148375470002773,
"volume": 415.37429377052536,
"volume_molar": 6.5827433293991975,
"formula_full": "Ca4 Mg1 Zn1 As4 H8 O20",
"formula_reduced": "Ca4MgZnAs4(H2O5)4",
"formula_anonymous": "ABC4D4E8F20",
"energy": -236.77852394,
"energy_per_atom": -6.231013787894737,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -223.03852394,
"band_gap": 3.5302,
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"is_magnetic": false,
"total_magnetization": 0.0055615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.547000Z",
"spacegroup": 2
},
{
"id": "mp-772727",
"created_at": "2022-09-04T14:45:07.126370Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.697223 0.000000 0.000000\n0.126564 8.630509 0.000000\n0.013917 0.432860 10.000311\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.498073 0.752623 0.374557 Na\n0.501927 0.247377 0.625443 Na\n0.764961 0.911618 0.126137 Li\n0.769274 0.913369 0.629015 Li\n0.970939 0.728483 0.385779 Li\n0.970332 0.730222 0.883099 Li\n0.526981 0.734391 0.881757 Li\n0.473019 0.265609 0.118243 Li\n0.029668 0.269778 0.116901 Li\n0.029061 0.271517 0.614221 Li\n0.230726 0.086631 0.370985 Li\n0.235039 0.088382 0.873863 Li\n0.246822 0.650195 0.109412 Mn\n0.245839 0.645089 0.614318 Mn\n0.754161 0.354911 0.385682 Mn\n0.753178 0.349805 0.890588 Mn\n0.752909 0.591951 0.141784 P\n0.753846 0.592498 0.645763 P\n0.246154 0.407502 0.354237 P\n0.247091 0.408049 0.858216 P\n0.248292 0.962651 0.135116 C\n0.239705 0.956808 0.639912 C\n0.760295 0.043192 0.360088 C\n0.751708 0.037349 0.864884 C\n0.778384 0.899648 0.326477 O\n0.747520 0.891946 0.834011 O\n0.246853 0.922078 0.012687 O\n0.250301 0.921366 0.515328 O\n0.244422 0.856902 0.232172 O\n0.246970 0.848510 0.734402 O\n0.930500 0.687487 0.083093 O\n0.564647 0.688527 0.096996 O\n0.927262 0.697818 0.593766 O\n0.560864 0.679202 0.599696 O\n0.768720 0.581979 0.297521 O\n0.228988 0.574477 0.405941 O\n0.758542 0.579354 0.802537 O\n0.251988 0.577356 0.905196 O\n0.748012 0.422644 0.094804 O\n0.241458 0.420646 0.197463 O\n0.771012 0.425523 0.594059 O\n0.231280 0.418021 0.702479 O\n0.439136 0.320798 0.400304 O\n0.072738 0.302182 0.406234 O\n0.435353 0.311473 0.903004 O\n0.069500 0.312513 0.916907 O\n0.753030 0.151490 0.265598 O\n0.755578 0.143098 0.767828 O\n0.749699 0.078634 0.484672 O\n0.753147 0.077922 0.987313 O\n0.252480 0.108054 0.165989 O\n0.221616 0.100352 0.673523 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7436981824682953,
"density_atomic": 0.08996191000055219,
"volume": 578.0224097029601,
"volume_molar": 6.694100603203107,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.46722948,
"energy_per_atom": -7.31667749,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -354.55922948,
"band_gap": 3.2875,
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"is_magnetic": true,
"total_magnetization": 20.0039011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.381000Z",
"spacegroup": 2
},
{
"id": "mp-1196380",
"created_at": "2022-09-04T14:45:07.749751Z",
"structure_string": "Sm4 Ag4 H16 C8 S4 O40\n1.0\n14.204656 0.000000 0.000000\n0.000000 6.696234 0.000000\n0.000000 1.200754 8.982678\nSm Ag H C S O\n4 4 16 8 4 40\ndirect\n0.909782 0.225795 0.214103 Sm\n0.409782 0.774205 0.285897 Sm\n0.090218 0.774205 0.785897 Sm\n0.590218 0.225795 0.714103 Sm\n0.745438 0.715667 0.226980 Ag\n0.245438 0.284333 0.273020 Ag\n0.254562 0.284333 0.773020 Ag\n0.754562 0.715667 0.726980 Ag\n0.098689 0.323617 0.046529 H\n0.598689 0.676383 0.453471 H\n0.901311 0.676383 0.953471 H\n0.401311 0.323617 0.546529 H\n0.097710 0.090438 0.098414 H\n0.597710 0.909562 0.401586 H\n0.902290 0.909562 0.901586 H\n0.402290 0.090438 0.598414 H\n0.023393 0.202483 0.522560 H\n0.523393 0.797517 0.977440 H\n0.976607 0.797517 0.477440 H\n0.476607 0.202483 0.022560 H\n0.050133 0.398800 0.410451 H\n0.550133 0.601200 0.089549 H\n0.949867 0.601200 0.589549 H\n0.449867 0.398800 0.910451 H\n0.778251 0.123339 0.516890 C\n0.278251 0.876661 0.983110 C\n0.221749 0.876661 0.483110 C\n0.721749 0.123339 0.016890 C\n0.763252 0.351219 0.474608 C\n0.263252 0.648781 0.025392 C\n0.236748 0.648781 0.525392 C\n0.736748 0.351219 0.974608 C\n0.973397 0.272048 0.807675 S\n0.473397 0.727952 0.692325 S\n0.026603 0.727952 0.192325 S\n0.526603 0.272048 0.307675 S\n0.705936 0.439246 0.550611 O\n0.205936 0.560754 0.949389 O\n0.294064 0.560754 0.449389 O\n0.794064 0.439246 0.050611 O\n0.833084 0.035802 0.437901 O\n0.333084 0.964198 0.062099 O\n0.166916 0.964198 0.562099 O\n0.666916 0.035802 0.937901 O\n0.090856 0.222859 0.135159 O\n0.590856 0.777141 0.364841 O\n0.909144 0.777141 0.864841 O\n0.409144 0.222859 0.635159 O\n0.927329 0.166284 0.945234 O\n0.427329 0.833716 0.554766 O\n0.072671 0.833716 0.054766 O\n0.572671 0.166284 0.445234 O\n0.037557 0.431439 0.852158 O\n0.537557 0.568561 0.647842 O\n0.962443 0.568561 0.147842 O\n0.462443 0.431439 0.352158 O\n0.903582 0.362128 0.699813 O\n0.403582 0.637872 0.800187 O\n0.096418 0.637872 0.300187 O\n0.596418 0.362128 0.199813 O\n0.031866 0.119102 0.741298 O\n0.531866 0.880898 0.758702 O\n0.968134 0.880898 0.258702 O\n0.468134 0.119102 0.241298 O\n0.012271 0.274044 0.422553 O\n0.512271 0.725956 0.077447 O\n0.987729 0.725956 0.577447 O\n0.487729 0.274044 0.922553 O\n0.730371 0.041545 0.628503 O\n0.230371 0.958455 0.871497 O\n0.269629 0.958455 0.371497 O\n0.769629 0.041545 0.128503 O\n0.808973 0.431601 0.361407 O\n0.308973 0.568399 0.138593 O\n0.191027 0.568399 0.638593 O\n0.691027 0.431601 0.861407 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Sm",
"Ag",
"H",
"C",
"S",
"O"
],
"chemical_system": "Ag-C-H-O-S-Sm",
"density": 3.718595509858007,
"density_atomic": 0.08895009535773797,
"volume": 854.4116753820724,
"volume_molar": 6.77024654755035,
"formula_full": "Sm4 Ag4 H16 C8 S4 O40",
"formula_reduced": "SmAgH4C2SO10",
"formula_anonymous": "ABCD2E4F10",
"energy": -510.00781054,
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"updated_at": "2021-11-28T01:36:55.089000Z",
"spacegroup": 14
},
{
"id": "mp-772237",
"created_at": "2022-09-04T14:45:10.764528Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.531174 0.000000 0.000000\n0.000000 8.547314 0.000000\n0.000000 0.718795 10.050244\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001291 0.255496 0.627444 Na\n0.501291 0.744504 0.372556 Na\n0.262661 0.090490 0.877374 Li\n0.241643 0.088032 0.373424 Li\n0.477437 0.276172 0.620530 Li\n0.019654 0.273339 0.124553 Li\n0.478446 0.273250 0.124223 Li\n0.519654 0.726661 0.875447 Li\n0.978446 0.726750 0.875777 Li\n0.977437 0.723828 0.379470 Li\n0.741643 0.911968 0.626576 Li\n0.762661 0.909510 0.122626 Li\n0.751652 0.336622 0.896389 Fe\n0.743245 0.342806 0.390786 Fe\n0.243245 0.657194 0.609214 Fe\n0.251652 0.663378 0.103611 Fe\n0.256975 0.410859 0.858188 P\n0.243078 0.408888 0.354110 P\n0.743078 0.591112 0.645890 P\n0.756975 0.589141 0.141812 P\n0.747628 0.033934 0.858856 C\n0.758213 0.041141 0.353124 C\n0.258213 0.958859 0.646876 C\n0.247628 0.966066 0.141144 C\n0.282477 0.101321 0.678645 O\n0.245063 0.111962 0.168885 O\n0.754125 0.075114 0.979796 O\n0.755326 0.076396 0.476868 O\n0.743610 0.143005 0.760971 O\n0.735647 0.152737 0.258647 O\n0.065786 0.309944 0.902280 O\n0.438895 0.308844 0.916378 O\n0.057138 0.301210 0.394234 O\n0.430213 0.311590 0.410498 O\n0.270778 0.427532 0.703208 O\n0.728516 0.429125 0.588447 O\n0.256245 0.430172 0.198852 O\n0.754261 0.423286 0.090778 O\n0.254261 0.576714 0.909222 O\n0.756245 0.569828 0.801148 O\n0.228516 0.570875 0.411553 O\n0.770778 0.572468 0.296792 O\n0.557138 0.698790 0.605766 O\n0.930213 0.688410 0.589502 O\n0.565786 0.690056 0.097720 O\n0.938895 0.691156 0.083622 O\n0.235647 0.847263 0.741353 O\n0.243610 0.856995 0.239029 O\n0.255326 0.923604 0.523132 O\n0.254125 0.924886 0.020204 O\n0.745063 0.888038 0.831115 O\n0.782477 0.898679 0.321355 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.837461920253643,
"density_atomic": 0.09268422546116618,
"volume": 561.0447704694636,
"volume_molar": 6.497481885440386,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.60931219,
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"energy_uncorrected": -345.34931219,
"band_gap": 4.0463,
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"updated_at": "2021-11-28T01:36:53.914000Z",
"spacegroup": 4
},
{
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{
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{
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}