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{
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"results": [
{
"id": "mp-21172",
"created_at": "2022-09-04T14:48:21.247749Z",
"structure_string": "Pu1 Pb3\n1.0\n4.812079 0.000000 0.000000\n0.000000 4.812079 0.000000\n0.000000 0.000000 4.812079\nPu Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n",
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{
"id": "mp-541913",
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"structure_string": "Fe1 Hg1 C4 S4 N4\n1.0\n-5.643453 5.643453 2.399923\n5.643453 -5.643453 2.399923\n5.643453 5.643453 -2.399923\nFe Hg C S N\n1 1 4 4 4\ndirect\n0.750000 0.250000 0.500000 Fe\n0.000000 0.000000 0.000000 Hg\n0.176685 0.973042 0.354689 C\n0.026958 0.381647 0.203643 C\n0.178004 0.823315 0.796357 C\n0.618353 0.821996 0.645311 C\n0.882010 0.835198 0.280203 S\n0.164802 0.445005 0.046812 S\n0.398193 0.117990 0.953188 S\n0.554995 0.601807 0.719797 S\n0.388841 0.071950 0.412350 N\n0.928050 0.340399 0.316890 N\n0.023509 0.611159 0.683110 N\n0.659601 0.976491 0.587650 N\n",
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],
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"density_atomic": 0.04579108262005247,
"volume": 305.7363835697833,
"volume_molar": 13.151339552218472,
"formula_full": "Fe1 Hg1 C4 S4 N4",
"formula_reduced": "FeHgC4(SN)4",
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"energy": -96.30723704,
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"updated_at": "2021-11-28T01:39:43.514000Z",
"spacegroup": 82
},
{
"id": "mp-3657",
"created_at": "2022-09-04T14:48:26.120417Z",
"structure_string": "Ti1 Co2 Si1\n1.0\n0.000000 2.876298 2.876298\n2.876298 0.000000 2.876298\n2.876298 2.876298 0.000000\nTi Co Si\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Si\n",
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],
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"density": 6.762597910134956,
"density_atomic": 0.08404818855827384,
"volume": 47.59174550474275,
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"formula_full": "Ti1 Co2 Si1",
"formula_reduced": "TiCo2Si",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:39:15.933000Z",
"spacegroup": 225
},
{
"id": "mp-1209765",
"created_at": "2022-09-04T14:48:22.888459Z",
"structure_string": "Rh4 N24 O24\n1.0\n11.359601 0.000000 0.000000\n0.000000 6.668959 0.000000\n0.000000 5.239137 11.556449\nRh N O\n4 24 24\ndirect\n0.835737 0.773818 0.762438 Rh\n0.164263 0.226182 0.237562 Rh\n0.335737 0.226182 0.737562 Rh\n0.664263 0.773818 0.262438 Rh\n0.452279 0.574997 0.604216 N\n0.547721 0.425003 0.395784 N\n0.952279 0.425003 0.895784 N\n0.047721 0.574997 0.104216 N\n0.212059 0.395620 0.684511 N\n0.787941 0.604380 0.315489 N\n0.712059 0.604380 0.815489 N\n0.287941 0.395620 0.184511 N\n0.884330 0.864875 0.868677 N\n0.115670 0.135125 0.131323 N\n0.384330 0.135125 0.631323 N\n0.615670 0.864875 0.368677 N\n0.047293 0.872715 0.686297 N\n0.952707 0.127285 0.313703 N\n0.547293 0.127285 0.813703 N\n0.452707 0.872715 0.186297 N\n0.357948 0.443710 0.864942 N\n0.642052 0.556290 0.135058 N\n0.857948 0.556290 0.635058 N\n0.142052 0.443710 0.364942 N\n0.310218 0.003636 0.869343 N\n0.689782 0.996364 0.130657 N\n0.810218 0.996364 0.630657 N\n0.189782 0.003636 0.369343 N\n0.096898 0.970540 0.735828 O\n0.903102 0.029460 0.264172 O\n0.596898 0.029460 0.764172 O\n0.403102 0.970540 0.235828 O\n0.080357 0.817845 0.611491 O\n0.919643 0.182155 0.388509 O\n0.580357 0.182155 0.888509 O\n0.419643 0.817845 0.111491 O\n0.835776 0.663847 0.533956 O\n0.164224 0.336153 0.466044 O\n0.335776 0.336153 0.966044 O\n0.664224 0.663847 0.033956 O\n0.054083 0.414823 0.869395 O\n0.945917 0.585177 0.130605 O\n0.554083 0.585177 0.630605 O\n0.445917 0.414823 0.369395 O\n0.386347 0.635322 0.813075 O\n0.613653 0.364678 0.186925 O\n0.886347 0.364678 0.686925 O\n0.113653 0.635322 0.313075 O\n0.393827 0.697543 0.523328 O\n0.606173 0.302457 0.476672 O\n0.893827 0.302457 0.976672 O\n0.106173 0.697543 0.023328 O\n",
"nsites": 52,
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"elements": [
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"chemical_system": "N-O-Rh",
"density": 2.1466494503989337,
"density_atomic": 0.05939608387825778,
"volume": 875.4785939521317,
"volume_molar": 10.138952548358889,
"formula_full": "Rh4 N24 O24",
"formula_reduced": "Rh(NO)6",
"formula_anonymous": "AB6C6",
"energy": -327.0756777,
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"updated_at": "2021-11-28T01:39:36.848000Z",
"spacegroup": 14
},
{
"id": "mp-1190434",
"created_at": "2022-09-04T14:48:22.892924Z",
"structure_string": "Li8 Ir4 O12\n1.0\n0.000000 4.197484 9.012277\n2.973895 0.000000 9.012277\n2.973895 4.197484 0.000000\nLi Ir O\n8 4 12\ndirect\n0.080713 0.080713 0.919287 Li\n0.919287 0.919287 0.080713 Li\n0.169287 0.169287 0.330713 Li\n0.330713 0.330713 0.169287 Li\n0.249141 0.249141 0.750859 Li\n0.750859 0.750859 0.249141 Li\n0.000859 0.000859 0.499141 Li\n0.499141 0.499141 0.000859 Li\n0.415337 0.415337 0.584663 Ir\n0.584663 0.584663 0.415337 Ir\n0.834663 0.834663 0.665337 Ir\n0.665337 0.665337 0.834663 Ir\n0.266681 0.733319 0.733319 O\n0.733319 0.266681 0.266681 O\n0.983319 0.516681 0.516681 O\n0.516681 0.983319 0.983319 O\n0.826528 0.343787 0.661164 O\n0.168521 0.661164 0.343787 O\n0.661164 0.168521 0.826528 O\n0.343787 0.826528 0.168521 O\n0.423472 0.906213 0.588836 O\n0.081479 0.588836 0.906213 O\n0.588836 0.081479 0.423472 O\n0.906213 0.423472 0.081479 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Ir-Li-O",
"density": 7.501183001353078,
"density_atomic": 0.10666747980602317,
"volume": 224.99828479724516,
"volume_molar": 5.645713924198244,
"formula_full": "Li8 Ir4 O12",
"formula_reduced": "Li2IrO3",
"formula_anonymous": "AB2C3",
"energy": -151.52253923,
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"updated_at": "2021-11-28T01:39:08.306000Z",
"spacegroup": 70
},
{
"id": "mp-1044309",
"created_at": "2022-09-04T14:48:26.130452Z",
"structure_string": "Mg2 Ti2 V2 P6 O24\n1.0\n7.370362 -4.315726 0.000000\n7.370362 4.315726 0.000000\n4.843282 0.000000 7.034938\nMg Ti V P O\n2 2 2 6 24\ndirect\n0.001357 0.001357 0.001357 Mg\n0.501357 0.501357 0.501357 Mg\n0.855453 0.855453 0.855453 Ti\n0.355453 0.355453 0.355453 Ti\n0.642566 0.642566 0.642566 V\n0.142566 0.142566 0.142566 V\n0.248237 0.954461 0.545075 P\n0.954461 0.545075 0.248237 P\n0.545075 0.248237 0.954461 P\n0.454461 0.748237 0.045075 P\n0.045075 0.454461 0.748237 P\n0.748237 0.045075 0.454461 P\n0.683045 0.889033 0.495659 O\n0.495659 0.683045 0.889033 O\n0.086874 0.946051 0.742222 O\n0.889033 0.495659 0.683045 O\n0.183045 0.995659 0.389033 O\n0.407645 0.759176 0.562411 O\n0.946051 0.742222 0.086874 O\n0.759176 0.562411 0.407645 O\n0.618940 0.814072 0.997727 O\n0.562411 0.407645 0.759176 O\n0.259176 0.907645 0.062411 O\n0.997727 0.618940 0.814072 O\n0.995659 0.389033 0.183045 O\n0.742222 0.086874 0.946051 O\n0.446051 0.586874 0.242222 O\n0.389033 0.183045 0.995659 O\n0.242222 0.446051 0.586874 O\n0.062411 0.259176 0.907645 O\n0.586874 0.242222 0.446051 O\n0.814072 0.997727 0.618940 O\n0.118940 0.497727 0.314072 O\n0.907645 0.062411 0.259176 O\n0.497727 0.314072 0.118940 O\n0.314072 0.118940 0.497727 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.0278591307017813,
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"formula_full": "Mg2 Ti2 V2 P6 O24",
"formula_reduced": "MgTiV(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -292.85234975,
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"spacegroup": 161
},
{
"id": "mp-771313",
"created_at": "2022-09-04T14:48:19.908467Z",
"structure_string": "Li7 Mn3 W2 O16\n1.0\n2.931031 5.129215 0.000000\n-2.931031 5.129215 0.000000\n0.000000 0.032180 9.651733\nLi Mn W O\n7 3 2 16\ndirect\n0.826738 0.335032 0.207479 Li\n0.673903 0.673903 0.903153 Li\n0.993046 0.993046 0.997685 Li\n0.998219 0.998219 0.484160 Li\n0.335032 0.826738 0.207479 Li\n0.170626 0.170626 0.715170 Li\n0.333791 0.333791 0.408411 Li\n0.821141 0.821141 0.232857 Mn\n0.660094 0.163333 0.716602 Mn\n0.163333 0.660094 0.716602 Mn\n0.646839 0.646839 0.484959 W\n0.328591 0.328591 0.992377 W\n0.827956 0.337609 0.590160 O\n0.517225 0.517225 0.356320 O\n0.692338 0.692338 0.112008 O\n0.983383 0.983383 0.292239 O\n0.992955 0.992955 0.805208 O\n0.337609 0.827956 0.590160 O\n0.961435 0.538049 0.355606 O\n0.538049 0.961435 0.355606 O\n0.169072 0.169072 0.073310 O\n0.834805 0.834805 0.603232 O\n0.501418 0.043403 0.842283 O\n0.043403 0.501418 0.842283 O\n0.344828 0.344828 0.612086 O\n0.649257 0.171668 0.088632 O\n0.483450 0.483450 0.833123 O\n0.171668 0.649257 0.088632 O\n",
"nsites": 28,
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"elements": [
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"W",
"O"
],
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"density_atomic": 0.09648313821739506,
"volume": 290.20614915023407,
"volume_molar": 6.241650998572371,
"formula_full": "Li7 Mn3 W2 O16",
"formula_reduced": "Li7Mn3(WO8)2",
"formula_anonymous": "A2B3C7D16",
"energy": -204.81931244,
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"spacegroup": 8
},
{
"id": "mp-505163",
"created_at": "2022-09-04T14:48:22.904042Z",
"structure_string": "U2 V6 O20\n1.0\n0.000000 6.115656 8.184766\n3.509450 0.000000 8.184766\n3.509450 6.115656 0.000000\nU V O\n2 6 20\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 V\n0.776175 0.776175 0.223825 V\n0.223825 0.223825 0.776175 V\n0.473825 0.473825 0.026175 V\n0.026175 0.026175 0.473825 V\n0.298921 0.694426 0.908402 O\n0.098251 0.908402 0.694426 O\n0.908402 0.098251 0.298921 O\n0.694426 0.298921 0.098251 O\n0.951079 0.555574 0.341598 O\n0.151749 0.341598 0.555574 O\n0.341598 0.151749 0.951079 O\n0.555574 0.951079 0.151749 O\n0.879409 0.879409 0.120591 O\n0.120591 0.120591 0.879409 O\n0.370591 0.370591 0.129409 O\n0.129409 0.129409 0.370591 O\n0.610375 0.610375 0.389625 O\n0.389625 0.389625 0.610375 O\n0.639625 0.639625 0.860375 O\n0.860375 0.860375 0.639625 O\n0.708878 0.291122 0.708878 O\n0.291122 0.708878 0.291122 O\n0.541122 0.958878 0.541122 O\n0.958878 0.541122 0.958878 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 351.33253660677576,
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"formula_full": "U2 V6 O20",
"formula_reduced": "UV3O10",
"formula_anonymous": "AB3C10",
"energy": -251.69905418,
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"updated_at": "2021-11-28T01:39:10.771000Z",
"spacegroup": 70
},
{
"id": "mp-559240",
"created_at": "2022-09-04T14:48:19.920333Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n5.048722 -0.000020 -0.000010\n-0.000022 5.441455 0.000102\n-0.000024 0.000240 12.754115\nLi Mn Si O\n8 4 4 16\ndirect\n0.556725 0.331073 0.374537 Li\n0.556721 0.331075 0.874536 Li\n0.556727 0.331073 0.125468 Li\n0.556728 0.331073 0.625463 Li\n0.056724 0.668950 0.124539 Li\n0.056723 0.668945 0.624533 Li\n0.056726 0.668947 0.375465 Li\n0.056723 0.668942 0.875467 Li\n0.559332 0.833691 0.999976 Mn\n0.059570 0.165997 0.749995 Mn\n0.559284 0.834020 0.500023 Mn\n0.059351 0.166007 0.249979 Mn\n0.049910 0.179441 0.000002 Si\n0.049915 0.179428 0.499998 Si\n0.549914 0.820597 0.250005 Si\n0.549911 0.820580 0.749999 Si\n0.722614 0.187820 0.500005 O\n0.722613 0.187894 0.000016 O\n0.222613 0.812204 0.249998 O\n0.222618 0.812114 0.749987 O\n0.144286 0.886544 0.499996 O\n0.144218 0.886539 0.000008 O\n0.644289 0.113481 0.250007 O\n0.644223 0.113482 0.749993 O\n0.162702 0.320567 0.394075 O\n0.162716 0.320586 0.894089 O\n0.662725 0.679424 0.144092 O\n0.662706 0.679469 0.644079 O\n0.662702 0.679457 0.355930 O\n0.662716 0.679432 0.855911 O\n0.162710 0.320555 0.105923 O\n0.162727 0.320596 0.605909 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.0501893029796205,
"density_atomic": 0.0913278324474634,
"volume": 350.3860667930348,
"volume_molar": 6.5939819205325545,
"formula_full": "Li8 Mn4 Si4 O16",
"formula_reduced": "Li2MnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -238.87079355,
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"updated_at": "2021-11-28T01:40:08.758000Z",
"spacegroup": 31
},
{
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"structure_string": "Li6 Fe8 B8 O24\n1.0\n9.063278 0.000000 0.000000\n0.000000 5.252850 0.000000\n0.000000 5.031723 10.222978\nLi Fe B O\n6 8 8 24\ndirect\n0.266807 0.492259 0.165706 Li\n0.257906 0.437963 0.905432 Li\n0.742094 0.437963 0.405432 Li\n0.733193 0.492259 0.665706 Li\n0.754952 0.999536 0.163723 Li\n0.245048 0.999536 0.663723 Li\n0.427424 0.970738 0.878758 Fe\n0.406983 0.540954 0.625406 Fe\n0.593017 0.540954 0.125406 Fe\n0.572576 0.970738 0.378758 Fe\n0.905225 0.025073 0.633761 Fe\n0.087866 0.456971 0.383158 Fe\n0.912134 0.456971 0.883158 Fe\n0.094775 0.025073 0.133761 Fe\n0.418512 0.470041 0.376594 B\n0.581264 0.040308 0.625272 B\n0.418736 0.040308 0.125272 B\n0.581488 0.470041 0.876594 B\n0.921091 0.534086 0.132018 B\n0.917176 0.954313 0.376298 B\n0.082824 0.954313 0.876298 B\n0.078909 0.534086 0.632018 B\n0.282874 0.363849 0.358867 O\n0.410819 0.807819 0.098219 O\n0.291706 0.205649 0.107810 O\n0.449858 0.115069 0.664498 O\n0.547901 0.377996 0.341452 O\n0.452099 0.377996 0.841452 O\n0.423121 0.662084 0.426075 O\n0.576879 0.662084 0.926075 O\n0.708294 0.205649 0.607810 O\n0.589181 0.807819 0.598219 O\n0.550142 0.115069 0.164498 O\n0.797126 0.666746 0.140873 O\n0.717126 0.363849 0.858867 O\n0.953968 0.850559 0.844555 O\n0.927615 0.176281 0.413987 O\n0.784246 0.843611 0.366502 O\n0.917394 0.324477 0.084477 O\n0.082606 0.324477 0.584477 O\n0.057582 0.595757 0.173275 O\n0.942418 0.595757 0.673275 O\n0.046032 0.850559 0.344555 O\n0.215754 0.843611 0.866502 O\n0.072385 0.176281 0.913987 O\n0.202874 0.666746 0.640873 O\n",
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{
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"created_at": "2022-09-04T14:48:26.140900Z",
"structure_string": "Ba1 La1 Mn1 Ru1 O6\n1.0\n2.887344 2.882967 4.025616\n2.887342 -2.882961 -4.025619\n2.887348 2.905269 -4.073815\nBa La Mn Ru O\n1 1 1 1 6\ndirect\n0.250927 0.999583 0.749488 Ba\n0.750680 0.981488 0.267833 La\n0.502666 0.496007 0.001328 Mn\n0.000995 0.499956 0.499049 Ru\n0.239871 0.548300 0.211830 O\n0.761227 0.402789 0.835983 O\n0.730589 0.529554 0.286726 O\n0.183721 0.982686 0.286727 O\n0.299658 0.539813 0.680519 O\n0.779667 0.019823 0.680518 O\n",
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"density": 6.480210809708203,
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"formula_full": "Ba1 La1 Mn1 Ru1 O6",
"formula_reduced": "BaLaMnRuO6",
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{
"id": "mp-1213807",
"created_at": "2022-09-04T14:48:26.146523Z",
"structure_string": "Ce8 Si8 Pd8\n1.0\n5.816555 0.000000 0.000000\n0.000000 7.855241 0.000000\n0.000000 0.359344 10.689303\nCe Si Pd\n8 8 8\ndirect\n0.363305 0.964212 0.138690 Ce\n0.636695 0.035788 0.861310 Ce\n0.863305 0.535788 0.861310 Ce\n0.136695 0.464212 0.138690 Ce\n0.869584 0.824635 0.369162 Ce\n0.130416 0.175365 0.630838 Ce\n0.369584 0.675365 0.630838 Ce\n0.630416 0.324635 0.369162 Ce\n0.864066 0.535238 0.574819 Si\n0.135934 0.464762 0.425181 Si\n0.364066 0.964762 0.425181 Si\n0.635934 0.035238 0.574819 Si\n0.650184 0.619629 0.148689 Si\n0.349816 0.380371 0.851311 Si\n0.150184 0.880371 0.851311 Si\n0.849816 0.119629 0.148689 Si\n0.903428 0.832895 0.051874 Pd\n0.096572 0.167105 0.948126 Pd\n0.403428 0.667105 0.948126 Pd\n0.596572 0.332895 0.051874 Pd\n0.890002 0.818595 0.669377 Pd\n0.109998 0.181405 0.330623 Pd\n0.390002 0.681405 0.330623 Pd\n0.609998 0.318595 0.669377 Pd\n",
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]
}