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{
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"results": [
{
"id": "mp-684810",
"created_at": "2022-09-04T14:44:07.263535Z",
"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.072953 0.000000 0.000000\n0.008926 9.562625 0.000000\n0.015408 4.702237 8.429942\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000172 0.004796 0.997889 Ba\n0.498766 0.755553 0.996819 Sm\n0.496286 0.330934 0.330517 Sm\n0.501506 0.000309 0.245455 Sm\n0.506146 0.663899 0.672311 Sm\n0.498595 0.244543 0.758088 Sm\n0.986030 0.178220 0.283482 Al\n0.016041 0.718072 0.818736 Al\n0.015441 0.465781 0.716576 Al\n0.741160 0.392972 0.990249 Si\n0.983930 0.527503 0.186162 Si\n0.747640 0.613530 0.395029 Si\n0.984696 0.288682 0.523185 Si\n0.745490 0.990330 0.614804 Si\n0.254487 0.012311 0.604702 Si\n0.018242 0.809775 0.476821 Si\n0.250410 0.604173 0.384252 Si\n0.256959 0.380263 0.014403 Si\n0.997018 0.507701 0.008897 N\n0.498313 0.488069 0.002491 N\n0.785813 0.651506 0.200228 N\n0.244335 0.577398 0.219215 N\n0.771969 0.199137 0.140685 N\n0.263060 0.216846 0.200614 N\n0.905995 0.337016 0.332744 N\n0.244660 0.208185 0.570505 N\n0.001212 0.991948 0.492520 N\n0.786992 0.154823 0.643887 N\n0.500785 0.005552 0.511203 N\n0.208799 0.799522 0.346807 N\n0.756391 0.776656 0.426885 N\n0.225358 0.867744 0.799980 N\n0.498329 0.517008 0.480954 N\n0.738552 0.805488 0.780696 N\n0.104479 0.670287 0.662468 N\n0.997425 0.484984 0.506997 N\n0.737901 0.419952 0.800653 N\n0.223178 0.338610 0.861545 N\n0.507439 0.999920 0.000545 O\n",
"nsites": 39,
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"elements": [
"Ba",
"Sm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Sm",
"density": 5.152262165094041,
"density_atomic": 0.07966415890888019,
"volume": 489.5551592355123,
"volume_molar": 7.559410458206331,
"formula_full": "Ba1 Sm5 Al3 Si9 N20 O1",
"formula_reduced": "BaSm5Al3Si9N20O",
"formula_anonymous": "ABC3D5E9F20",
"energy": -318.20604966,
"energy_per_atom": -8.159129478461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.29904966,
"band_gap": 2.759999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.179000Z",
"spacegroup": 1
},
{
"id": "mp-776588",
"created_at": "2022-09-04T14:44:08.360095Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.239003 0.000000 0.000000\n-1.975881 7.235578 0.000000\n-1.084289 -1.177885 14.660725\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.060051 0.330774 0.142698 Li\n0.391607 0.666419 0.477081 Li\n0.728408 0.995188 0.808474 Li\n0.273592 0.001679 0.189780 Li\n0.605264 0.335893 0.525717 Li\n0.937795 0.667435 0.856791 Li\n0.995700 0.996943 0.500413 Mn\n0.665358 0.665806 0.666742 Mn\n0.668622 0.669008 0.166270 Mn\n0.004066 0.002575 0.999503 V\n0.334310 0.332804 0.833859 V\n0.333426 0.333350 0.333312 V\n0.262663 0.941235 0.706780 P\n0.069457 0.388922 0.626836 P\n0.405904 0.724077 0.960212 P\n0.597289 0.278759 0.040956 P\n0.927686 0.611328 0.371893 P\n0.738801 0.056075 0.293489 P\n0.084176 0.779202 0.439438 O\n0.231000 0.860287 0.946282 O\n0.241542 0.992440 0.607883 O\n0.089499 0.338823 0.725340 O\n0.100724 0.473262 0.383919 O\n0.251407 0.553659 0.895122 O\n0.017699 0.144110 0.260875 O\n0.437878 0.804445 0.721442 O\n0.350259 0.476797 0.593503 O\n0.425332 0.673221 0.059204 O\n0.582818 0.888220 0.226204 O\n0.686282 0.814724 0.927471 O\n0.316655 0.189249 0.073441 O\n0.415133 0.111563 0.772174 O\n0.575912 0.327691 0.942102 O\n0.649257 0.522774 0.404573 O\n0.565259 0.193653 0.281509 O\n0.981263 0.853014 0.740316 O\n0.751101 0.448086 0.107229 O\n0.892353 0.525038 0.613372 O\n0.911437 0.663695 0.273156 O\n0.756370 0.004988 0.392590 O\n0.772770 0.142957 0.053374 O\n0.916750 0.220018 0.559825 O\n0.024354 0.151417 0.887427 F\n0.343889 0.476149 0.225189 F\n0.323163 0.190892 0.441537 F\n0.673062 0.816782 0.552448 F\n0.643368 0.507491 0.783512 F\n0.989287 0.857086 0.108735 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1167291427538104,
"density_atomic": 0.08637019758814991,
"volume": 555.7472524132057,
"volume_molar": 6.972475377115781,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.08708183,
"energy_per_atom": -7.501814204791667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -330.72308183,
"band_gap": 0.0766,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9997152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.482000Z",
"spacegroup": 1
},
{
"id": "mp-1233294",
"created_at": "2022-09-04T14:44:08.431403Z",
"structure_string": "Ba1 Mg1 V2 Ni3 H2 O10\n1.0\n0.000000 -6.047798 0.000000\n4.629030 -3.023899 -2.206554\n4.934775 -3.023899 5.893338\nBa Mg V Ni H O\n1 1 2 3 2 10\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.604171 0.108885 0.682773 V\n0.395829 0.891115 0.317227 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.241067 0.769736 0.748129 H\n0.758933 0.230264 0.251871 H\n0.252856 0.219107 0.812795 O\n0.715242 0.219107 0.812795 O\n0.747144 0.780893 0.187205 O\n0.284758 0.780893 0.187205 O\n0.713132 0.745309 0.828428 O\n0.286868 0.254691 0.171572 O\n0.293512 0.869195 0.543782 O\n0.706488 0.130805 0.456218 O\n0.203710 0.709064 0.883515 O\n0.796290 0.290936 0.116485 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"V",
"Ni",
"H",
"O"
],
"chemical_system": "Ba-H-Mg-Ni-O-V",
"density": 4.3276216034604325,
"density_atomic": 0.08230804546400722,
"volume": 230.8401310332242,
"volume_molar": 7.316588221783792,
"formula_full": "Ba1 Mg1 V2 Ni3 H2 O10",
"formula_reduced": "BaMgV2Ni3(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -130.09072465,
"energy_per_atom": -6.846880244736842,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -112.19772465,
"band_gap": 1.3722,
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"is_magnetic": true,
"total_magnetization": 3.9992823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.436000Z",
"spacegroup": 12
},
{
"id": "mp-776576",
"created_at": "2022-09-04T14:44:09.170535Z",
"structure_string": "Li2 Ti2 Mn1 Cr2 P6 O24\n1.0\n8.601045 0.000000 0.000000\n4.286581 7.497222 0.000000\n4.294903 2.508506 7.063373\nLi Ti Mn Cr P O\n2 2 1 2 6 24\ndirect\n0.004749 0.988684 0.998072 Li\n0.762543 0.352240 0.136489 Li\n0.567931 0.138718 0.144733 Ti\n0.424143 0.858117 0.857889 Ti\n0.496424 0.502317 0.509435 Mn\n0.930133 0.356761 0.358545 Cr\n0.073089 0.645124 0.639671 Cr\n0.751096 0.460680 0.748541 P\n0.243019 0.251884 0.958467 P\n0.246584 0.959617 0.543127 P\n0.750792 0.039767 0.459714 P\n0.751947 0.751357 0.037465 P\n0.252886 0.540632 0.250951 P\n0.067137 0.117129 0.508548 O\n0.075117 0.503674 0.302992 O\n0.753400 0.275032 0.923256 O\n0.571866 0.625439 0.803330 O\n0.244518 0.937491 0.732862 O\n0.055889 0.305884 0.114700 O\n0.417807 0.197091 0.009463 O\n0.735269 0.440344 0.588285 O\n0.264442 0.415476 0.765942 O\n0.244645 0.085010 0.935942 O\n0.426641 0.004192 0.378029 O\n0.266862 0.765639 0.554521 O\n0.734292 0.240212 0.434644 O\n0.571688 0.000141 0.621903 O\n0.753401 0.913535 0.066769 O\n0.734911 0.578829 0.227362 O\n0.267292 0.556501 0.414681 O\n0.932197 0.697263 0.879543 O\n0.572241 0.808723 0.995375 O\n0.754833 0.072093 0.263028 O\n0.438234 0.379444 0.193745 O\n0.247693 0.731499 0.084623 O\n0.931880 0.493060 0.695450 O\n0.932412 0.883400 0.488907 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Li",
"Ti",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P-Ti",
"density": 3.0564928423653095,
"density_atomic": 0.08123402875682463,
"volume": 455.4741475491766,
"volume_molar": 7.41332278130311,
"formula_full": "Li2 Ti2 Mn1 Cr2 P6 O24",
"formula_reduced": "Li2Ti2MnCr2(PO4)6",
"formula_anonymous": "AB2C2D2E6F24",
"energy": -302.95442012,
"energy_per_atom": -8.18795730054054,
"energy_above_hull": null,
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"energy_uncorrected": -280.80042012,
"band_gap": 2.1315,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.380000Z",
"spacegroup": 1
},
{
"id": "mp-1235403",
"created_at": "2022-09-04T14:42:06.555813Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.007662 4.242807 -0.054111\n-4.323633 -4.563239 0.195871\n-2.155912 1.849791 8.522908\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.356045 0.098875 0.214286 Sr\n0.924800 0.541105 0.205542 Sr\n0.112552 0.497069 0.786510 Sr\n0.621447 0.922461 0.804330 Sr\n0.465329 0.682791 0.129734 Li\n0.560934 0.414512 0.925043 Mn\n0.013004 0.017847 0.000368 Mn\n0.512451 0.236870 0.515514 Cu\n0.463137 0.806939 0.476172 Cu\n0.971892 0.244243 0.516822 Cu\n0.177706 0.007251 0.665778 S\n0.684509 0.488454 0.643555 S\n0.327903 0.504525 0.383114 S\n0.803764 0.031538 0.351725 S\n0.206584 0.320281 0.019992 O\n0.767148 0.659230 0.984839 O\n0.718880 0.162338 0.982224 O\n0.254622 0.822002 0.048023 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.51279620966509,
"density_atomic": 0.05753760269256232,
"volume": 312.8388941780989,
"volume_molar": 10.466443644129198,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.3992413,
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"energy_above_hull": null,
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"energy_uncorrected": -99.3032413,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.044000Z",
"spacegroup": 1
},
{
"id": "mp-555975",
"created_at": "2022-09-04T14:44:12.539772Z",
"structure_string": "Na4 H48 C16 S8 Br4 O8\n1.0\n10.135163 0.000000 0.000000\n0.000000 6.574106 0.000000\n0.000000 1.128915 16.730311\nNa H C S Br O\n4 48 16 8 4 8\ndirect\n0.429716 0.744870 0.028880 Na\n0.570284 0.255130 0.971120 Na\n0.929716 0.255130 0.471120 Na\n0.070284 0.744870 0.528880 Na\n0.613010 0.755163 0.230993 H\n0.061005 0.279362 0.757737 H\n0.437394 0.804591 0.224291 H\n0.083231 0.364736 0.654646 H\n0.364283 0.662289 0.459644 H\n0.839423 0.660380 0.955261 H\n0.164491 0.134135 0.693240 H\n0.135717 0.662289 0.959644 H\n0.937394 0.195409 0.275709 H\n0.425436 0.190732 0.473255 H\n0.822526 0.307218 0.145822 H\n0.938995 0.720638 0.242263 H\n0.074564 0.190732 0.973255 H\n0.386990 0.244837 0.769007 H\n0.886990 0.755163 0.730993 H\n0.864283 0.337711 0.040356 H\n0.583231 0.635264 0.845354 H\n0.113010 0.244837 0.269007 H\n0.231082 0.105063 0.013387 H\n0.335509 0.134135 0.193240 H\n0.660577 0.660380 0.455261 H\n0.925436 0.809268 0.026745 H\n0.438995 0.279362 0.257737 H\n0.038511 0.081225 0.200417 H\n0.957558 0.472160 0.113138 H\n0.339423 0.339620 0.544739 H\n0.664491 0.865865 0.806760 H\n0.574564 0.809268 0.526745 H\n0.542442 0.472160 0.613138 H\n0.677474 0.307218 0.645822 H\n0.538511 0.918775 0.299583 H\n0.961489 0.918775 0.799583 H\n0.461489 0.081225 0.700417 H\n0.731082 0.894937 0.486613 H\n0.916769 0.635264 0.345354 H\n0.416769 0.364736 0.154646 H\n0.835509 0.865865 0.306760 H\n0.042442 0.527840 0.886862 H\n0.177474 0.692782 0.854178 H\n0.561005 0.720638 0.742263 H\n0.768918 0.894937 0.986613 H\n0.635717 0.337711 0.540356 H\n0.268918 0.105063 0.513387 H\n0.160577 0.339620 0.044739 H\n0.062606 0.804591 0.724291 H\n0.562606 0.195409 0.775709 H\n0.322526 0.692782 0.354178 H\n0.457558 0.527840 0.386862 H\n0.328887 0.239117 0.495298 C\n0.076669 0.230817 0.697059 C\n0.923331 0.769183 0.302941 C\n0.671113 0.760883 0.504702 C\n0.465399 0.132952 0.761328 C\n0.828887 0.760883 0.004702 C\n0.034601 0.132952 0.261328 C\n0.576669 0.769183 0.802941 C\n0.534601 0.867048 0.238672 C\n0.360381 0.588637 0.402669 C\n0.639619 0.411363 0.597331 C\n0.860381 0.411363 0.097331 C\n0.139619 0.588637 0.902669 C\n0.423331 0.230817 0.197059 C\n0.965399 0.867048 0.738672 C\n0.171113 0.239117 0.995298 C\n0.252872 0.378153 0.913492 S\n0.066588 0.913056 0.328784 S\n0.433412 0.913056 0.828784 S\n0.247128 0.378153 0.413492 S\n0.566588 0.086944 0.171216 S\n0.933412 0.086944 0.671216 S\n0.752872 0.621847 0.586508 S\n0.747128 0.621847 0.086508 S\n0.194150 0.719653 0.128898 Br\n0.305850 0.719653 0.628898 Br\n0.805850 0.280347 0.871102 Br\n0.694150 0.280347 0.371102 Br\n0.457556 0.979146 0.913253 O\n0.380255 0.463682 0.946493 O\n0.119745 0.463682 0.446493 O\n0.542444 0.020854 0.086747 O\n0.619745 0.536318 0.053507 O\n0.957556 0.020854 0.586747 O\n0.042444 0.979146 0.413253 O\n0.880255 0.536318 0.553507 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"Br",
"O"
],
"chemical_system": "Br-C-H-Na-O-S",
"density": 1.5442111856372351,
"density_atomic": 0.07894256220869719,
"volume": 1114.7345302443823,
"volume_molar": 7.628509376322894,
"formula_full": "Na4 H48 C16 S8 Br4 O8",
"formula_reduced": "NaH12C4S2BrO2",
"formula_anonymous": "ABC2D2E4F12",
"energy": -438.07099381,
"energy_per_atom": -4.978079475113637,
"energy_above_hull": null,
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"energy_uncorrected": -430.43899381000006,
"band_gap": 4.3049,
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"total_magnetization": 0.0002237,
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"updated_at": "2021-11-28T01:36:29.128000Z",
"spacegroup": 14
},
{
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"formation_energy_per_atom": null,
"energy_uncorrected": -658.43038484,
"band_gap": 4.433,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0393877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.285000Z",
"spacegroup": 2
},
{
"id": "mp-1182914",
"created_at": "2022-09-04T14:44:17.696423Z",
"structure_string": "Al2 H28 C8 N2 O2 F8\n1.0\n7.941274 0.000000 0.000000\n2.798446 8.574169 0.000000\n1.985161 3.056513 8.742881\nAl H C N O F\n2 28 8 2 2 8\ndirect\n0.369174 0.580604 0.602287 Al\n0.630826 0.419396 0.397713 Al\n0.510575 0.999777 0.215894 H\n0.709487 0.569598 0.989473 H\n0.340759 0.166759 0.431015 H\n0.439671 0.824284 0.774324 H\n0.098317 0.191145 0.400471 H\n0.727144 0.697579 0.242454 H\n0.793717 0.980460 0.820344 H\n0.960481 0.788091 0.842587 H\n0.887637 0.550515 0.836826 H\n0.290513 0.430402 0.010527 H\n0.659241 0.833241 0.568985 H\n0.665130 0.562813 0.812193 H\n0.520971 0.175407 0.044100 H\n0.112363 0.449485 0.163174 H\n0.489425 0.000223 0.784106 H\n0.206283 0.019540 0.179656 H\n0.039519 0.211909 0.157413 H\n0.560329 0.175716 0.225676 H\n0.272856 0.302421 0.757546 H\n0.677358 0.138203 0.456285 H\n0.901683 0.808855 0.599529 H\n0.479029 0.824593 0.955900 H\n0.216108 0.191527 0.006413 H\n0.823674 0.224581 0.730694 H\n0.322642 0.861797 0.543715 H\n0.334870 0.437187 0.187807 H\n0.783892 0.808473 0.993587 H\n0.176326 0.775419 0.269306 H\n0.254257 0.397669 0.134729 C\n0.180098 0.154457 0.130404 C\n0.241566 0.165266 0.367372 C\n0.745743 0.602331 0.865271 C\n0.514055 0.865534 0.831693 C\n0.819902 0.845543 0.869596 C\n0.485945 0.134466 0.168307 C\n0.758434 0.834734 0.632628 C\n0.709244 0.789051 0.798530 N\n0.290756 0.210949 0.201470 N\n0.574027 0.231989 0.440126 O\n0.425973 0.768011 0.559874 O\n0.800559 0.769639 0.234581 F\n0.199441 0.230361 0.765419 F\n0.140682 0.647977 0.649890 F\n0.393287 0.404008 0.768939 F\n0.859318 0.352023 0.350110 F\n0.606713 0.595992 0.231061 F\n0.630309 0.487187 0.551464 F\n0.369691 0.512813 0.448536 F\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Al",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Al-C-F-H-N-O",
"density": 1.0886241110617991,
"density_atomic": 0.0839910899060013,
"volume": 595.3012403572515,
"volume_molar": 7.169975728067922,
"formula_full": "Al2 H28 C8 N2 O2 F8",
"formula_reduced": "AlH14C4NOF4",
"formula_anonymous": "ABCD4E4F14",
"energy": -258.18373623,
"energy_per_atom": -5.163674724600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.39173623,
"band_gap": 0.0434999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9949097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.056000Z",
"spacegroup": 2
}
]
}