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{
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"results": [
{
"id": "mp-1235689",
"created_at": "2022-09-04T14:42:44.760833Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.023986 4.312499 0.001175\n-4.037322 -4.325118 -0.006178\n-2.006352 2.163585 8.806597\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.378705 0.040625 0.173107 Sr\n0.949705 0.462230 0.172198 Sr\n0.110963 0.487777 0.793465 Sr\n0.595560 0.011575 0.794469 Sr\n0.620797 0.747532 0.251988 Li\n0.523663 0.510834 0.969833 Mn\n0.006095 0.989289 0.970654 Mn\n0.504395 0.246795 0.497462 Cu\n0.485959 0.751032 0.523824 Cu\n0.994453 0.254611 0.499512 Cu\n0.171625 0.998058 0.662128 S\n0.667664 0.502600 0.661906 S\n0.324758 0.484660 0.368441 S\n0.809969 0.010989 0.365025 S\n0.250812 0.250183 0.999440 O\n0.724353 0.750576 0.049250 O\n0.759465 0.250636 0.982195 O\n0.256477 0.749996 0.986531 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
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"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.604891287656568,
"density_atomic": 0.058711803733607654,
"volume": 306.5823029670691,
"volume_molar": 10.257121016625867,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -106.84874992,
"energy_per_atom": -5.936041662222222,
"energy_above_hull": null,
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"energy_uncorrected": -98.75274992,
"band_gap": 0.3009000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.426000Z",
"spacegroup": 5
},
{
"id": "mp-773893",
"created_at": "2022-09-04T14:42:45.874740Z",
"structure_string": "Sn2 Sb4 H48 C16 S4 Cl4\n1.0\n10.293947 0.000000 0.000000\n0.000000 9.484266 0.000000\n0.000000 7.836761 10.436388\nSn Sb H C S Cl\n2 4 48 16 4 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.652005 0.744028 0.054537 Sb\n0.152005 0.255972 0.445463 Sb\n0.847995 0.744028 0.554537 Sb\n0.347995 0.255972 0.945463 Sb\n0.702048 0.702394 0.273717 H\n0.197369 0.596194 0.344570 H\n0.265029 0.453675 0.504355 H\n0.448281 0.177532 0.794752 H\n0.553530 0.586952 0.290361 H\n0.349147 0.483012 0.371299 H\n0.915484 0.365337 0.455977 H\n0.982027 0.223560 0.616165 H\n0.539046 0.266229 0.518310 H\n0.415484 0.634663 0.044023 H\n0.413097 0.869345 0.959177 H\n0.184968 0.863747 0.935402 H\n0.051840 0.942200 0.824208 H\n0.551840 0.057800 0.675792 H\n0.849147 0.516988 0.128701 H\n0.684968 0.136253 0.564598 H\n0.913097 0.130655 0.540823 H\n0.053530 0.413048 0.209639 H\n0.039046 0.733771 0.981690 H\n0.765029 0.546325 0.995645 H\n0.697369 0.403806 0.155430 H\n0.482027 0.776440 0.883835 H\n0.202048 0.297606 0.226283 H\n0.051719 0.177532 0.294752 H\n0.948281 0.822468 0.705248 H\n0.797952 0.702394 0.773717 H\n0.517973 0.223560 0.116165 H\n0.302631 0.596194 0.844570 H\n0.234971 0.453675 0.004355 H\n0.960954 0.266229 0.018310 H\n0.946470 0.586952 0.790361 H\n0.086903 0.869345 0.459177 H\n0.315032 0.863747 0.435402 H\n0.150853 0.483012 0.871299 H\n0.448160 0.942200 0.324208 H\n0.948160 0.057800 0.175792 H\n0.815032 0.136253 0.064598 H\n0.586903 0.130655 0.040823 H\n0.584516 0.365337 0.955977 H\n0.460954 0.733771 0.481690 H\n0.017973 0.776440 0.383835 H\n0.084516 0.634663 0.544023 H\n0.650853 0.516988 0.628701 H\n0.446470 0.413048 0.709639 H\n0.551719 0.822468 0.205248 H\n0.734971 0.546325 0.495645 H\n0.802631 0.403806 0.655430 H\n0.297952 0.297606 0.726283 H\n0.609510 0.709349 0.229541 C\n0.254402 0.477038 0.411788 C\n0.966612 0.241453 0.525754 C\n0.079239 0.867246 0.925307 C\n0.579239 0.132754 0.574693 C\n0.754402 0.522962 0.088212 C\n0.466612 0.758547 0.974246 C\n0.109510 0.290651 0.270459 C\n0.890490 0.709349 0.729541 C\n0.533388 0.241453 0.025754 C\n0.245598 0.477038 0.911788 C\n0.420761 0.867246 0.425307 C\n0.920761 0.132754 0.074693 C\n0.033388 0.758547 0.474246 C\n0.745598 0.522962 0.588212 C\n0.390490 0.290651 0.770459 C\n0.756011 0.010401 0.902247 S\n0.256011 0.989599 0.597753 S\n0.743989 0.010401 0.402247 S\n0.243989 0.989599 0.097753 S\n0.954519 0.691463 0.221332 Cl\n0.454519 0.308537 0.278668 Cl\n0.545481 0.691463 0.721332 Cl\n0.045481 0.308537 0.778668 Cl\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Sn",
"Sb",
"H",
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-H-S-Sb-Sn",
"density": 2.012842691669922,
"density_atomic": 0.07655238612782947,
"volume": 1018.910107775782,
"volume_molar": 7.866692424118627,
"formula_full": "Sn2 Sb4 H48 C16 S4 Cl4",
"formula_reduced": "SnSb2H24C8(SCl)2",
"formula_anonymous": "AB2C2D2E8F24",
"energy": -376.45068063,
"energy_per_atom": -4.826290777307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -371.98268063,
"band_gap": 3.0912,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.454000Z",
"spacegroup": 14
},
{
"id": "mp-776451",
"created_at": "2022-09-04T14:42:42.940883Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.502256 0.000000 0.000000\n1.690129 9.999742 0.000000\n1.206576 1.577244 9.957425\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.866336 0.024292 0.196723 Li\n0.800423 0.311505 0.131468 Li\n0.133664 0.975708 0.803277 Li\n0.199577 0.688495 0.868532 Li\n0.537906 0.358688 0.529562 Li\n0.462094 0.641312 0.470438 Li\n0.837287 0.664174 0.165061 Mn\n0.000000 0.500000 0.500000 Mn\n0.162713 0.335826 0.834939 Mn\n0.336500 0.167329 0.164062 V\n0.500000 0.000000 0.500000 V\n0.663500 0.832671 0.835938 V\n0.729682 0.135873 0.900671 P\n0.948232 0.197209 0.429503 P\n0.270318 0.864127 0.099329 P\n0.051768 0.802791 0.570497 P\n0.406205 0.468580 0.234224 P\n0.593795 0.531420 0.765776 P\n0.830981 0.597212 0.939800 H\n0.835821 0.729736 0.393586 H\n0.169019 0.402788 0.060200 H\n0.164179 0.270264 0.606414 H\n0.504906 0.932192 0.270674 H\n0.495094 0.067808 0.729326 H\n0.778119 0.978982 0.908983 O\n0.672272 0.167539 0.047682 O\n0.700339 0.153171 0.494477 O\n0.831640 0.865246 0.487316 O\n0.807236 0.469074 0.852455 O\n0.985029 0.177512 0.839232 O\n0.855648 0.685513 0.965288 O\n0.999789 0.834225 0.717339 O\n0.000211 0.165775 0.282661 O\n0.900207 0.354495 0.424222 O\n0.813605 0.641399 0.369153 O\n0.221881 0.021018 0.091017 O\n0.144352 0.314487 0.034712 O\n0.168360 0.134754 0.512684 O\n0.014971 0.822488 0.160768 O\n0.299661 0.846829 0.505523 O\n0.192764 0.530926 0.147545 O\n0.186395 0.358601 0.630847 O\n0.099793 0.645505 0.575778 O\n0.521337 0.020764 0.297445 O\n0.451227 0.311405 0.240973 O\n0.358608 0.501475 0.379037 O\n0.327728 0.832461 0.952318 O\n0.478663 0.979236 0.702555 O\n0.339386 0.491593 0.833379 O\n0.518116 0.198443 0.813688 O\n0.481884 0.801557 0.186312 O\n0.660614 0.508407 0.166621 O\n0.641392 0.498525 0.620963 O\n0.548773 0.688595 0.759027 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1253394625488133,
"density_atomic": 0.09856372949330952,
"volume": 547.8688791262257,
"volume_molar": 6.10989538541029,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.30748996,
"energy_per_atom": -7.357546110370371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -366.59348996,
"band_gap": 0.2446999999999999,
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"total_magnetization": 18.0002307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.416000Z",
"spacegroup": 2
},
{
"id": "mp-1236222",
"created_at": "2022-09-04T14:42:43.510791Z",
"structure_string": "Li1 Cu2 B2 H8 Cl2 O8\n1.0\n-0.000007 -0.000023 5.397956\n6.418644 0.000215 -0.000007\n0.000216 6.418310 -0.000019\nLi Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.000100 0.000001 0.000006 Li\n0.635118 0.000002 0.500003 Cu\n0.365153 0.499999 0.999996 Cu\n0.500110 0.500001 0.499999 B\n0.499873 0.000000 0.000001 B\n0.759659 0.647552 0.323550 H\n0.759656 0.352451 0.676453 H\n0.316140 0.169564 0.777483 H\n0.316150 0.830429 0.222516 H\n0.240377 0.323536 0.352617 H\n0.240380 0.676464 0.647375 H\n0.683877 0.777709 0.830269 H\n0.683871 0.222293 0.169736 H\n0.149327 0.999999 0.499999 Cl\n0.850731 0.499997 0.999999 Cl\n0.664972 0.069379 0.172164 O\n0.664975 0.930623 0.827842 O\n0.343621 0.555161 0.681820 O\n0.343619 0.444839 0.318173 O\n0.334796 0.172245 0.930439 O\n0.334794 0.827754 0.069559 O\n0.656349 0.681765 0.444886 O\n0.656352 0.318238 0.555112 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
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"Cu",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Cl-Cu-H-Li-O",
"density": 2.707741478200918,
"density_atomic": 0.10342714057806494,
"volume": 222.37876703784548,
"volume_molar": 5.822592335378929,
"formula_full": "Li1 Cu2 B2 H8 Cl2 O8",
"formula_reduced": "LiCu2B2H8(ClO4)2",
"formula_anonymous": "AB2C2D2E8F8",
"energy": -129.56164773,
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"updated_at": "2021-11-28T01:36:00.333000Z",
"spacegroup": 81
},
{
"id": "mp-600190",
"created_at": "2022-09-04T14:42:38.531073Z",
"structure_string": "La4 H96 C12 N12 Cl24 O12\n1.0\n8.721384 0.000000 0.000000\n0.000000 11.733127 0.000000\n0.000000 0.000000 17.868373\nLa H C N Cl O\n4 96 12 12 24 12\ndirect\n0.250000 0.905263 0.982340 La\n0.250000 0.594737 0.482340 La\n0.750000 0.405263 0.517660 La\n0.750000 0.094737 0.017660 La\n0.840571 0.132734 0.194247 H\n0.352782 0.457392 0.173635 H\n0.846330 0.792947 0.533585 H\n0.852778 0.996512 0.557768 H\n0.352778 0.003488 0.442232 H\n0.250000 0.325495 0.887392 H\n0.154964 0.034175 0.222925 H\n0.250000 0.435746 0.300539 H\n0.845036 0.965825 0.777075 H\n0.346330 0.207053 0.466415 H\n0.158367 0.133075 0.068416 H\n0.841633 0.866925 0.931584 H\n0.155262 0.316087 0.274098 H\n0.352396 0.657439 0.775778 H\n0.750000 0.964963 0.473372 H\n0.250000 0.555569 0.665866 H\n0.647222 0.503488 0.057768 H\n0.655262 0.816087 0.225902 H\n0.658367 0.633075 0.431584 H\n0.345036 0.465825 0.722925 H\n0.344738 0.316087 0.274098 H\n0.655262 0.683913 0.725902 H\n0.155262 0.183913 0.774098 H\n0.647222 0.996512 0.557768 H\n0.852396 0.157439 0.724222 H\n0.654964 0.534175 0.277075 H\n0.158367 0.366925 0.568416 H\n0.659429 0.367266 0.694247 H\n0.647604 0.342561 0.224222 H\n0.750000 0.055569 0.834134 H\n0.345036 0.034175 0.222925 H\n0.344738 0.183913 0.774098 H\n0.852782 0.957392 0.326365 H\n0.844738 0.683913 0.725902 H\n0.654964 0.965825 0.777075 H\n0.659429 0.132734 0.194247 H\n0.844738 0.816087 0.225902 H\n0.341633 0.366925 0.568416 H\n0.647218 0.542608 0.826365 H\n0.750000 0.440995 0.167000 H\n0.840698 0.264321 0.878996 H\n0.750000 0.674505 0.112608 H\n0.750000 0.669426 0.851925 H\n0.352782 0.042608 0.673635 H\n0.147218 0.457392 0.173635 H\n0.659302 0.235679 0.378996 H\n0.159302 0.764321 0.621004 H\n0.845036 0.534175 0.277075 H\n0.852396 0.342561 0.224222 H\n0.341633 0.133075 0.068416 H\n0.841633 0.633075 0.431584 H\n0.852778 0.503488 0.057768 H\n0.659302 0.264321 0.878996 H\n0.340698 0.764321 0.621004 H\n0.750000 0.825495 0.612608 H\n0.250000 0.464963 0.026628 H\n0.750000 0.535037 0.973372 H\n0.352396 0.842561 0.275778 H\n0.647218 0.957392 0.326365 H\n0.250000 0.559005 0.833000 H\n0.750000 0.059005 0.667000 H\n0.250000 0.174505 0.387392 H\n0.750000 0.935746 0.199461 H\n0.846330 0.707053 0.033585 H\n0.153670 0.292947 0.966415 H\n0.147218 0.042608 0.673635 H\n0.250000 0.944431 0.165866 H\n0.352778 0.496512 0.942232 H\n0.750000 0.830574 0.351925 H\n0.750000 0.444431 0.334134 H\n0.852782 0.542608 0.826365 H\n0.340571 0.632734 0.305753 H\n0.840571 0.367266 0.694247 H\n0.250000 0.330574 0.148075 H\n0.153670 0.207053 0.466415 H\n0.750000 0.564254 0.699461 H\n0.250000 0.169426 0.648075 H\n0.147222 0.003488 0.442232 H\n0.346330 0.292947 0.966415 H\n0.340571 0.867266 0.805753 H\n0.250000 0.940995 0.333000 H\n0.147604 0.657439 0.775778 H\n0.250000 0.064254 0.800539 H\n0.840698 0.235679 0.378996 H\n0.658367 0.866925 0.931584 H\n0.340698 0.735679 0.121004 H\n0.653670 0.792947 0.533585 H\n0.647604 0.157439 0.724222 H\n0.653670 0.707053 0.033585 H\n0.154964 0.465825 0.722925 H\n0.159302 0.735679 0.121004 H\n0.250000 0.035037 0.526628 H\n0.147222 0.496512 0.942232 H\n0.159429 0.867266 0.805753 H\n0.147604 0.842561 0.275778 H\n0.159429 0.632734 0.305753 H\n0.750000 0.543430 0.034276 C\n0.250000 0.456570 0.965724 C\n0.250000 0.406034 0.183888 C\n0.750000 0.593966 0.816112 C\n0.250000 0.043430 0.465724 C\n0.250000 0.603916 0.779685 C\n0.750000 0.956570 0.534276 C\n0.250000 0.896084 0.279685 C\n0.750000 0.396084 0.220315 C\n0.250000 0.093966 0.683888 C\n0.750000 0.906034 0.316112 C\n0.750000 0.103916 0.720315 C\n0.750000 0.481101 0.281625 N\n0.250000 0.981101 0.218375 N\n0.750000 0.867838 0.236977 N\n0.250000 0.333998 0.944924 N\n0.750000 0.018899 0.781625 N\n0.250000 0.367838 0.263023 N\n0.750000 0.632162 0.736977 N\n0.750000 0.666002 0.055076 N\n0.750000 0.833998 0.555076 N\n0.250000 0.166002 0.444924 N\n0.250000 0.518899 0.718375 N\n0.250000 0.132162 0.763023 N\n0.966363 0.567536 0.584959 Cl\n0.466363 0.432464 0.415041 Cl\n0.525754 0.264644 0.061568 Cl\n0.011790 0.339718 0.793045 Cl\n0.474246 0.764644 0.438432 Cl\n0.025754 0.764644 0.438432 Cl\n0.033637 0.067536 0.915041 Cl\n0.533637 0.932464 0.084959 Cl\n0.966363 0.932464 0.084959 Cl\n0.011790 0.160282 0.293045 Cl\n0.488210 0.160282 0.293045 Cl\n0.974246 0.264644 0.061568 Cl\n0.511790 0.660282 0.206955 Cl\n0.466363 0.067536 0.915041 Cl\n0.511790 0.839718 0.706955 Cl\n0.988210 0.660282 0.206955 Cl\n0.488210 0.339718 0.793045 Cl\n0.033637 0.432464 0.415041 Cl\n0.474246 0.735356 0.938432 Cl\n0.533637 0.567536 0.584959 Cl\n0.525754 0.235356 0.561568 Cl\n0.988210 0.839718 0.706955 Cl\n0.974246 0.235356 0.561568 Cl\n0.025754 0.735356 0.938432 Cl\n0.750000 0.396310 0.666904 O\n0.250000 0.728606 0.597751 O\n0.250000 0.083254 0.069393 O\n0.750000 0.916746 0.930607 O\n0.750000 0.103690 0.166904 O\n0.250000 0.896310 0.833096 O\n0.250000 0.416746 0.569393 O\n0.750000 0.271394 0.402249 O\n0.750000 0.228606 0.902249 O\n0.750000 0.583254 0.430607 O\n0.250000 0.603690 0.333096 O\n0.250000 0.771394 0.097751 O\n",
"nsites": 160,
"nelements": 6,
"elements": [
"La",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-La-N-O",
"density": 1.82310345707752,
"density_atomic": 0.08750558904808255,
"volume": 1828.454636332809,
"volume_molar": 6.8820069957942405,
"formula_full": "La4 H96 C12 N12 Cl24 O12",
"formula_reduced": "LaH24C3N3(Cl2O)3",
"formula_anonymous": "AB3C3D3E6F24",
"energy": -807.9721606200001,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.15030172,
"band_gap": 5.8983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.192000Z",
"spacegroup": 15
},
{
"id": "mp-1214598",
"created_at": "2022-09-04T14:42:38.623836Z",
"structure_string": "Ba2 Nd1 Dy1 Ti2 Cu2 O11\n1.0\n3.912826 0.000000 0.000000\n0.000000 3.912826 0.000000\n0.000000 0.000000 16.021114\nBa Nd Dy Ti Cu O\n2 1 1 2 2 11\ndirect\n0.500000 0.500000 0.268277 Ba\n0.500000 0.500000 0.731723 Ba\n0.500000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.125749 Ti\n0.000000 0.000000 0.874251 Ti\n0.000000 0.000000 0.398006 Cu\n0.000000 0.000000 0.601994 Cu\n0.000000 0.000000 0.242556 O\n0.000000 0.000000 0.757444 O\n0.000000 0.500000 0.112507 O\n0.000000 0.500000 0.887493 O\n0.500000 0.000000 0.112507 O\n0.500000 0.000000 0.887493 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.409923 O\n0.000000 0.500000 0.590077 O\n0.500000 0.000000 0.409923 O\n0.500000 0.000000 0.590077 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"Nd",
"Dy",
"Ti",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Dy-Nd-O-Ti",
"density": 6.635854223369458,
"density_atomic": 0.07746041492368375,
"volume": 245.2865766174807,
"volume_molar": 7.774475215415755,
"formula_full": "Ba2 Nd1 Dy1 Ti2 Cu2 O11",
"formula_reduced": "Ba2NdDyTi2Cu2O11",
"formula_anonymous": "ABC2D2E2F11",
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"energy_uncorrected": -141.88862453,
"band_gap": 0.4175999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.323000Z",
"spacegroup": 123
}
]
}