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{
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"results": [
{
"id": "mp-600181",
"created_at": "2022-09-04T14:43:54.137871Z",
"structure_string": "Lu2 H48 C8 N8 Cl14\n1.0\n7.726552 0.000000 0.000000\n0.000000 9.924359 0.000000\n0.000000 0.200653 13.218725\nLu H C N Cl\n2 48 8 8 14\ndirect\n0.999909 0.500000 0.500000 Lu\n0.009533 0.000000 0.000000 Lu\n0.508376 0.894083 0.054290 H\n0.139782 0.099236 0.720214 H\n0.118106 0.678827 0.874336 H\n0.118106 0.321173 0.125664 H\n0.127527 0.496670 0.887260 H\n0.651743 0.268992 0.299960 H\n0.373721 0.306504 0.453231 H\n0.821070 0.938859 0.405830 H\n0.556149 0.784353 0.530715 H\n0.130541 0.841907 0.408575 H\n0.127527 0.503330 0.112740 H\n0.403046 0.750736 0.038798 H\n0.514043 0.661672 0.200225 H\n0.635953 0.814908 0.210424 H\n0.829077 0.573481 0.918117 H\n0.839812 0.491123 0.809849 H\n0.130541 0.158093 0.591425 H\n0.514043 0.338328 0.799775 H\n0.508376 0.105917 0.945710 H\n0.860380 0.187244 0.673441 H\n0.857951 0.973112 0.282686 H\n0.556149 0.215647 0.469285 H\n0.445231 0.651369 0.723270 H\n0.616345 0.250666 0.963459 H\n0.445231 0.348631 0.276730 H\n0.857951 0.026888 0.717314 H\n0.839812 0.508877 0.190151 H\n0.860380 0.812756 0.326559 H\n0.821070 0.061141 0.594170 H\n0.116936 0.574948 0.764521 H\n0.116936 0.425052 0.235479 H\n0.635953 0.185092 0.789576 H\n0.139782 0.900764 0.279786 H\n0.458603 0.171104 0.303683 H\n0.832559 0.659217 0.809790 H\n0.403046 0.249264 0.961202 H\n0.564284 0.383784 0.448029 H\n0.829077 0.426519 0.081883 H\n0.832559 0.340783 0.190210 H\n0.404907 0.181096 0.783130 H\n0.373721 0.693496 0.546769 H\n0.616345 0.749334 0.036541 H\n0.404907 0.818904 0.216870 H\n0.651743 0.731008 0.700040 H\n0.121024 0.979181 0.620780 H\n0.564284 0.616216 0.551971 H\n0.458603 0.828896 0.696317 H\n0.121024 0.020819 0.379220 H\n0.086430 0.919315 0.354905 C\n0.513839 0.269703 0.319270 C\n0.076696 0.582250 0.843372 C\n0.076696 0.417750 0.156628 C\n0.086430 0.080685 0.645095 C\n0.515803 0.229790 0.816802 C\n0.515803 0.770210 0.183198 C\n0.513839 0.730297 0.680730 C\n0.500255 0.703838 0.570944 N\n0.895441 0.088993 0.657169 N\n0.500255 0.296162 0.429056 N\n0.511026 0.207325 0.928627 N\n0.895441 0.911007 0.342831 N\n0.884058 0.575928 0.845903 N\n0.884058 0.424072 0.154097 N\n0.511026 0.792675 0.071373 N\n0.751401 0.417099 0.624672 Cl\n0.613291 0.000000 0.500000 Cl\n0.978683 0.770324 0.094555 Cl\n0.239876 0.587549 0.382783 Cl\n0.978683 0.229676 0.905445 Cl\n0.239876 0.412451 0.617217 Cl\n0.994981 0.272132 0.408015 Cl\n0.255702 0.083051 0.115269 Cl\n0.255702 0.916949 0.884731 Cl\n0.587967 0.500000 0.000000 Cl\n0.751401 0.582901 0.375328 Cl\n0.994981 0.727868 0.591985 Cl\n0.772064 0.912554 0.871823 Cl\n0.772064 0.087446 0.128177 Cl\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Lu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Lu-N",
"density": 1.8066192786342137,
"density_atomic": 0.07892456949384591,
"volume": 1013.6260547640738,
"volume_molar": 7.630248474740901,
"formula_full": "Lu2 H48 C8 N8 Cl14",
"formula_reduced": "LuH24C4N4Cl7",
"formula_anonymous": "AB4C4D7E24",
"energy": -397.93065097,
"energy_per_atom": -4.9741331371249995,
"energy_above_hull": null,
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"energy_uncorrected": -386.44665097,
"band_gap": 4.872199999999999,
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"is_magnetic": false,
"total_magnetization": 0.0003409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.529000Z",
"spacegroup": 3
},
{
"id": "mp-780803",
"created_at": "2022-09-04T14:43:58.672310Z",
"structure_string": "Li16 Fe16 F48\n1.0\n5.652553 0.000000 0.000000\n0.000000 9.138324 0.000000\n0.000000 0.000000 19.704906\nLi Fe F\n16 16 48\ndirect\n0.174463 0.334550 0.032084 Li\n0.674463 0.165450 0.032084 Li\n0.964501 0.335528 0.226964 Li\n0.464501 0.164472 0.226964 Li\n0.964501 0.835528 0.273036 Li\n0.464501 0.664472 0.273036 Li\n0.174463 0.834550 0.467916 Li\n0.674463 0.665450 0.467916 Li\n0.325537 0.334550 0.532084 Li\n0.825537 0.165450 0.532084 Li\n0.535499 0.335528 0.726964 Li\n0.035499 0.164472 0.726964 Li\n0.535499 0.835528 0.773036 Li\n0.035499 0.664472 0.773036 Li\n0.325537 0.834550 0.967916 Li\n0.825537 0.665450 0.967916 Li\n0.166785 0.032047 0.121219 Fe\n0.666785 0.467953 0.121219 Fe\n0.163381 0.658160 0.121923 Fe\n0.663381 0.841840 0.121923 Fe\n0.663381 0.341840 0.378077 Fe\n0.163381 0.158160 0.378077 Fe\n0.666785 0.967953 0.378781 Fe\n0.166785 0.532047 0.378781 Fe\n0.833215 0.467953 0.621219 Fe\n0.333215 0.032047 0.621219 Fe\n0.836619 0.841840 0.621923 Fe\n0.336619 0.658160 0.621923 Fe\n0.836619 0.341840 0.878077 Fe\n0.336619 0.158160 0.878077 Fe\n0.833215 0.967953 0.878781 Fe\n0.333215 0.532047 0.878781 Fe\n0.346823 0.163336 0.053257 F\n0.846823 0.336664 0.053257 F\n0.316981 0.830696 0.068846 F\n0.816981 0.669304 0.068846 F\n0.350385 0.492144 0.071117 F\n0.850385 0.007856 0.071117 F\n0.994742 0.841761 0.175746 F\n0.494742 0.658239 0.175746 F\n0.482919 0.983238 0.178173 F\n0.982919 0.516762 0.178173 F\n0.151793 0.185756 0.193845 F\n0.651793 0.314244 0.193845 F\n0.651793 0.814244 0.306155 F\n0.151793 0.685756 0.306155 F\n0.482919 0.483238 0.321827 F\n0.982919 0.016762 0.321827 F\n0.994742 0.341761 0.324254 F\n0.494742 0.158239 0.324254 F\n0.350385 0.992144 0.428883 F\n0.850385 0.507856 0.428883 F\n0.316981 0.330696 0.431154 F\n0.816981 0.169304 0.431154 F\n0.846823 0.836664 0.446743 F\n0.346823 0.663336 0.446743 F\n0.653177 0.336664 0.553257 F\n0.153177 0.163336 0.553257 F\n0.183019 0.830696 0.568846 F\n0.683019 0.669304 0.568846 F\n0.149615 0.492144 0.571117 F\n0.649615 0.007856 0.571117 F\n0.505258 0.841761 0.675746 F\n0.005258 0.658239 0.675746 F\n0.017081 0.983238 0.678173 F\n0.517081 0.516762 0.678173 F\n0.848207 0.314244 0.693845 F\n0.348207 0.185756 0.693845 F\n0.848207 0.814244 0.806155 F\n0.348207 0.685756 0.806155 F\n0.017081 0.483238 0.821827 F\n0.517081 0.016762 0.821827 F\n0.505258 0.341761 0.824254 F\n0.005258 0.158239 0.824254 F\n0.149615 0.992144 0.928883 F\n0.649615 0.507856 0.928883 F\n0.183019 0.330696 0.931154 F\n0.683019 0.169304 0.931154 F\n0.653177 0.836664 0.946743 F\n0.153177 0.663336 0.946743 F\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.1265991974525726,
"density_atomic": 0.07859672037269719,
"volume": 1017.8541753478848,
"volume_molar": 7.662076396373355,
"formula_full": "Li16 Fe16 F48",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -480.94506152,
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"updated_at": "2021-11-28T01:36:07.742000Z",
"spacegroup": 61
},
{
"id": "mp-1196844",
"created_at": "2022-09-04T14:43:53.822787Z",
"structure_string": "Mg8 Fe8 Si16 O48\n1.0\n5.291346 0.000000 0.000000\n0.000000 9.093534 0.000000\n0.000000 0.000000 18.630247\nMg Fe Si O\n8 8 16 48\ndirect\n0.859851 0.507458 0.874320 Mg\n0.140149 0.992542 0.374320 Mg\n0.640149 0.007458 0.125680 Mg\n0.359851 0.492542 0.625680 Mg\n0.140149 0.492542 0.125680 Mg\n0.859851 0.007458 0.625680 Mg\n0.359851 0.992542 0.874320 Mg\n0.640149 0.507458 0.374320 Mg\n0.363900 0.347318 0.876983 Fe\n0.636100 0.152682 0.376983 Fe\n0.136100 0.847318 0.123017 Fe\n0.863900 0.652682 0.623017 Fe\n0.636100 0.652682 0.123017 Fe\n0.363900 0.847318 0.623017 Fe\n0.863900 0.152682 0.876983 Fe\n0.136100 0.347318 0.376983 Fe\n0.276209 0.664733 0.974166 Si\n0.723791 0.835267 0.474166 Si\n0.223791 0.164733 0.025834 Si\n0.776209 0.335267 0.525834 Si\n0.723791 0.335267 0.025834 Si\n0.276209 0.164733 0.525834 Si\n0.776209 0.835267 0.974166 Si\n0.223791 0.664733 0.474166 Si\n0.548660 0.660741 0.773589 Si\n0.451340 0.839259 0.273589 Si\n0.951340 0.160741 0.226411 Si\n0.048660 0.339259 0.726411 Si\n0.451340 0.339259 0.226411 Si\n0.548660 0.160741 0.726411 Si\n0.048660 0.839259 0.773589 Si\n0.951340 0.660741 0.273589 Si\n0.280623 0.659568 0.062257 O\n0.719377 0.840432 0.562257 O\n0.219377 0.159568 0.937743 O\n0.780623 0.340432 0.437743 O\n0.719377 0.340432 0.937743 O\n0.280623 0.159568 0.437743 O\n0.780623 0.840432 0.062257 O\n0.219377 0.659568 0.562257 O\n0.539114 0.504423 0.813995 O\n0.460886 0.995577 0.313995 O\n0.960886 0.004423 0.186005 O\n0.039114 0.495577 0.686005 O\n0.460886 0.495577 0.186005 O\n0.539114 0.004423 0.686005 O\n0.039114 0.995577 0.813995 O\n0.960886 0.504423 0.313995 O\n0.075971 0.800114 0.949445 O\n0.924029 0.699886 0.449445 O\n0.424029 0.300114 0.050555 O\n0.575971 0.199886 0.550555 O\n0.924029 0.199886 0.050555 O\n0.075971 0.300114 0.550555 O\n0.575971 0.699886 0.949445 O\n0.424029 0.800114 0.449445 O\n0.527725 0.655755 0.686469 O\n0.472275 0.844245 0.186469 O\n0.972275 0.155755 0.313531 O\n0.027725 0.344245 0.813531 O\n0.472275 0.344245 0.313531 O\n0.527725 0.155755 0.813531 O\n0.027725 0.844245 0.686469 O\n0.972275 0.655755 0.186469 O\n0.175803 0.521593 0.932051 O\n0.824197 0.978407 0.432051 O\n0.324197 0.021593 0.067949 O\n0.675803 0.478407 0.567949 O\n0.824197 0.478407 0.067949 O\n0.175803 0.021593 0.567949 O\n0.675803 0.978407 0.932051 O\n0.324197 0.521593 0.432051 O\n0.332910 0.780518 0.802937 O\n0.667090 0.719482 0.302937 O\n0.167090 0.280518 0.197063 O\n0.832910 0.219482 0.697063 O\n0.667090 0.219482 0.197063 O\n0.332910 0.280518 0.697063 O\n0.832910 0.719482 0.802937 O\n0.167090 0.780518 0.302937 O\n",
"nsites": 80,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.4427330949800528,
"density_atomic": 0.0892426624275456,
"volume": 896.4322424260982,
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"formula_full": "Mg8 Fe8 Si16 O48",
"formula_reduced": "MgFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -636.30989901,
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"spacegroup": 61
},
{
"id": "mp-1332664",
"created_at": "2022-09-04T14:43:54.378604Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.462998 0.000000 0.000000\n-4.196560 7.965922 0.000000\n-0.006123 -4.540637 14.083948\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.249405 0.516906 0.331296 Li\n0.800810 0.716887 0.135557 Li\n0.295755 0.216151 0.634441 Li\n0.730746 0.394851 0.461380 Li\n0.230078 0.890462 0.960669 Li\n0.751292 0.020646 0.831098 Li\n0.250450 0.983285 0.165403 Li\n0.772215 0.108345 0.039607 Li\n0.274484 0.605014 0.541740 Li\n0.694369 0.775658 0.366282 Li\n0.197195 0.280806 0.865293 Li\n0.744971 0.480952 0.663924 Li\n0.977261 0.626947 0.326452 Mn\n0.222933 0.367950 0.074459 Mn\n0.525405 0.871381 0.175130 Mn\n0.023637 0.374333 0.674675 Mn\n0.474669 0.127047 0.824487 V\n0.274339 0.129159 0.424873 V\n0.718768 0.866378 0.574410 V\n0.782301 0.632365 0.925709 V\n0.086217 0.624334 0.121791 P\n0.023041 0.266842 0.480904 P\n0.521999 0.474377 0.275928 P\n0.018048 0.976262 0.772766 P\n0.578208 0.125583 0.622158 P\n0.526762 0.770722 0.978692 P\n0.479313 0.237924 0.016515 P\n0.410233 0.872701 0.376220 P\n0.982394 0.021318 0.229988 P\n0.484808 0.520487 0.731982 P\n0.977832 0.733354 0.518562 P\n0.910839 0.374023 0.874054 P\n0.252294 0.801352 0.099521 O\n0.067991 0.569864 0.227559 O\n0.632070 0.833095 0.071777 O\n0.128280 0.327985 0.574334 O\n0.482776 0.624322 0.281614 O\n0.097367 0.482186 0.092098 O\n0.172793 0.290219 0.428967 O\n0.721498 0.547348 0.258368 O\n0.216600 0.048069 0.755303 O\n0.494418 0.344861 0.375791 O\n0.397388 0.387106 0.197132 O\n0.744098 0.302131 0.600646 O\n0.919019 0.658777 0.059208 O\n0.410275 0.157587 0.559795 O\n0.124762 0.117602 0.306020 O\n0.561029 0.073019 0.729548 O\n0.922623 0.380584 0.418356 O\n0.433634 0.892646 0.915123 O\n0.002292 0.144655 0.130047 O\n0.607990 0.430780 0.994425 O\n0.105853 0.927921 0.493998 O\n0.980373 0.125908 0.779583 O\n0.323239 0.211128 0.064824 O\n0.396073 0.010967 0.408805 O\n0.593213 0.982443 0.597121 O\n0.679638 0.793321 0.927863 O\n0.024294 0.870188 0.226651 O\n0.889019 0.077478 0.502283 O\n0.387963 0.585792 0.995634 O\n0.995993 0.847628 0.873086 O\n0.579968 0.127991 0.079073 O\n0.085250 0.627968 0.579205 O\n0.428994 0.932709 0.271355 O\n0.888250 0.888544 0.694870 O\n0.569312 0.830427 0.440748 O\n0.069002 0.331060 0.934789 O\n0.237451 0.695326 0.395926 O\n0.627867 0.616845 0.805798 O\n0.509511 0.640535 0.630885 O\n0.793262 0.951578 0.254291 O\n0.293976 0.454463 0.752611 O\n0.828340 0.708021 0.569805 O\n0.896200 0.512240 0.908910 O\n0.522623 0.364428 0.730872 O\n0.873799 0.671597 0.424888 O\n0.381121 0.177187 0.920802 O\n0.924373 0.436885 0.768547 O\n0.735066 0.201787 0.894695 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8795014512255235,
"density_atomic": 0.08425686309986331,
"volume": 949.4775506320716,
"volume_molar": 7.147359322957952,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -490.04212488,
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"updated_at": "2021-11-28T01:36:37.514000Z",
"spacegroup": 1
},
{
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