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{
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"results": [
{
"id": "mp-1096420",
"created_at": "2022-09-04T14:46:21.848350Z",
"structure_string": "Hf2 Ni1 Os1\n1.0\n-4.693345 5.511298 7.794933\n4.693345 -5.511298 7.794933\n4.693345 5.511298 -7.794933\nHf Ni Os\n2 1 1\ndirect\n0.000000 0.252822 0.252822 Hf\n0.000000 0.747178 0.747178 Hf\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Os\n",
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{
"id": "mp-556725",
"created_at": "2022-09-04T14:46:21.853738Z",
"structure_string": "Cu2 H16 C4 Br6 N2 O2\n1.0\n6.495136 0.000000 0.000000\n1.903919 8.208713 0.000000\n1.577471 3.014771 8.303984\nCu H C Br N O\n2 16 4 6 2 2\ndirect\n0.260885 0.067549 0.392045 Cu\n0.739115 0.932451 0.607955 Cu\n0.852754 0.198056 0.059539 H\n0.354774 0.629292 0.724350 H\n0.691313 0.534818 0.602969 H\n0.873848 0.467521 0.848135 H\n0.126152 0.532479 0.151865 H\n0.456276 0.635946 0.290011 H\n0.543724 0.364054 0.709989 H\n0.308687 0.465182 0.397031 H\n0.922941 0.293212 0.771262 H\n0.077059 0.706788 0.228738 H\n0.666811 0.155039 0.979566 H\n0.609103 0.321681 0.051994 H\n0.333189 0.844961 0.020434 H\n0.147246 0.801944 0.940461 H\n0.645226 0.370708 0.275650 H\n0.390897 0.678319 0.948006 H\n0.622304 0.460848 0.723090 C\n0.198935 0.627803 0.171496 C\n0.377696 0.539152 0.276910 C\n0.801065 0.372197 0.828504 C\n0.625967 0.909714 0.366561 Br\n0.919314 0.244944 0.437206 Br\n0.080686 0.755056 0.562794 Br\n0.374033 0.090286 0.633439 Br\n0.781545 0.885706 0.886966 Br\n0.218455 0.114294 0.113034 Br\n0.274759 0.745234 0.009976 N\n0.725241 0.254766 0.990024 N\n0.527729 0.426060 0.206561 O\n0.472271 0.573940 0.793439 O\n",
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],
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"density": 2.7405467523526146,
"density_atomic": 0.07227700595001119,
"volume": 442.7410845176971,
"volume_molar": 8.332028535001964,
"formula_full": "Cu2 H16 C4 Br6 N2 O2",
"formula_reduced": "CuH8C2Br3NO",
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"energy": -154.31030205000002,
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"updated_at": "2021-11-28T01:37:27.859000Z",
"spacegroup": 2
},
{
"id": "mp-1184145",
"created_at": "2022-09-04T14:46:37.958038Z",
"structure_string": "Dy6 Y2\n1.0\n3.623323 -6.275780 0.000000\n3.623323 6.275780 0.000000\n0.000000 0.000000 5.684249\nDy Y\n6 2\ndirect\n0.166199 0.332397 0.250000 Dy\n0.667603 0.833801 0.250000 Dy\n0.166199 0.833801 0.250000 Dy\n0.833801 0.667603 0.750000 Dy\n0.332397 0.166199 0.750000 Dy\n0.833801 0.166199 0.750000 Dy\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n",
"nsites": 8,
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"elements": [
"Dy",
"Y"
],
"chemical_system": "Dy-Y",
"density": 7.405077730794721,
"density_atomic": 0.030946542578634884,
"volume": 258.5102998072264,
"volume_molar": 19.459817666861476,
"formula_full": "Dy6 Y2",
"formula_reduced": "Dy3Y",
"formula_anonymous": "AB3",
"energy": -40.45547554,
"energy_per_atom": -5.0569344425,
"energy_above_hull": null,
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"energy_uncorrected": -40.45547554,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:43.306000Z",
"spacegroup": 194
},
{
"id": "mp-780126",
"created_at": "2022-09-04T14:46:21.797829Z",
"structure_string": "Li18 Mn6 Si12 O42\n1.0\n13.046815 0.000000 0.000000\n0.000000 8.537418 0.000000\n0.000000 4.102891 7.549358\nLi Mn Si O\n18 6 12 42\ndirect\n0.100592 0.027357 0.661436 Li\n0.435742 0.027691 0.664971 Li\n0.782136 0.331197 0.343552 Li\n0.266514 0.339147 0.319178 Li\n0.536073 0.998920 0.001633 Li\n0.036073 0.001080 0.998367 Li\n0.432439 0.313684 0.016948 Li\n0.105170 0.311472 0.019002 Li\n0.100097 0.668823 0.303667 Li\n0.435241 0.670135 0.303572 Li\n0.935241 0.329865 0.696428 Li\n0.600097 0.331177 0.696333 Li\n0.605170 0.688528 0.980998 Li\n0.932439 0.686316 0.983052 Li\n0.766514 0.660853 0.680822 Li\n0.282136 0.668803 0.656448 Li\n0.935742 0.972309 0.335029 Li\n0.600592 0.972643 0.338564 Li\n0.768814 0.017460 0.973872 Mn\n0.268814 0.982540 0.026128 Mn\n0.491338 0.335042 0.331879 Mn\n0.043564 0.336008 0.331861 Mn\n0.543564 0.663992 0.668139 Mn\n0.991338 0.664958 0.668121 Mn\n0.653834 0.022323 0.652497 Si\n0.879299 0.020849 0.652296 Si\n0.878892 0.325957 0.032432 Si\n0.656584 0.324605 0.034420 Si\n0.881201 0.653450 0.328697 Si\n0.653565 0.648662 0.329045 Si\n0.153565 0.351338 0.670955 Si\n0.381201 0.346550 0.671303 Si\n0.156584 0.675395 0.965580 Si\n0.378892 0.674043 0.967568 Si\n0.379299 0.979151 0.347704 Si\n0.153834 0.977677 0.347503 Si\n0.151083 0.137690 0.792284 O\n0.379078 0.137947 0.789940 O\n0.766896 0.121632 0.569496 O\n0.962588 0.182279 0.578370 O\n0.570618 0.180526 0.582874 O\n0.396622 0.127715 0.414361 O\n0.140652 0.126521 0.414151 O\n0.161053 0.073063 0.130242 O\n0.135799 0.421253 0.456737 O\n0.371035 0.079638 0.128554 O\n0.398163 0.422600 0.455482 O\n0.966295 0.245577 0.191174 O\n0.567747 0.243119 0.189877 O\n0.768090 0.293591 0.142978 O\n0.657866 0.199696 0.935724 O\n0.767318 0.564274 0.316992 O\n0.875352 0.204136 0.931697 O\n0.569847 0.561000 0.246135 O\n0.963588 0.565902 0.246163 O\n0.388182 0.466314 0.106524 O\n0.144493 0.468230 0.106894 O\n0.644493 0.531770 0.893106 O\n0.888182 0.533686 0.893476 O\n0.463588 0.434098 0.753837 O\n0.069847 0.439000 0.753865 O\n0.375352 0.795864 0.068303 O\n0.267318 0.435726 0.683008 O\n0.157866 0.800304 0.064276 O\n0.268090 0.706409 0.857022 O\n0.067747 0.756881 0.810123 O\n0.466295 0.754423 0.808826 O\n0.898163 0.577400 0.544518 O\n0.871035 0.920362 0.871446 O\n0.635799 0.578747 0.543263 O\n0.661053 0.926937 0.869758 O\n0.640652 0.873479 0.585849 O\n0.896622 0.872285 0.585639 O\n0.070618 0.819474 0.417126 O\n0.462588 0.817721 0.421630 O\n0.266896 0.878368 0.430504 O\n0.879078 0.862053 0.210060 O\n0.651083 0.862310 0.207716 O\n",
"nsites": 78,
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"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8901518175430967,
"density_atomic": 0.0927584605592603,
"volume": 840.8936449540189,
"volume_molar": 6.49228191551611,
"formula_full": "Li18 Mn6 Si12 O42",
"formula_reduced": "Li3MnSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -573.3922927799999,
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"updated_at": "2021-11-28T01:37:28.682000Z",
"spacegroup": 4
},
{
"id": "mp-1019531",
"created_at": "2022-09-04T14:46:21.798551Z",
"structure_string": "Ba2 Al4 Si6 N8 O8\n1.0\n2.888060 -6.832769 0.000000\n2.888060 6.832769 0.000000\n0.000000 0.000000 9.579231\nBa Al Si N O\n2 4 6 8 8\ndirect\n0.983290 0.016710 0.000997 Ba\n0.016710 0.983290 0.500997 Ba\n0.473454 0.526546 0.754934 Al\n0.526546 0.473454 0.254934 Al\n0.287187 0.712813 0.539034 Al\n0.712813 0.287187 0.039034 Al\n0.297618 0.702382 0.986176 Si\n0.702382 0.297618 0.486176 Si\n0.429111 0.082591 0.761460 Si\n0.917409 0.570889 0.761460 Si\n0.570889 0.917409 0.261460 Si\n0.082591 0.429111 0.261460 Si\n0.207581 0.792419 0.851087 N\n0.792419 0.207581 0.351087 N\n0.711946 0.288054 0.845868 N\n0.288054 0.711946 0.345868 N\n0.465075 0.043181 0.589153 N\n0.956819 0.534925 0.589153 N\n0.534925 0.956819 0.089153 N\n0.043181 0.465075 0.089153 N\n0.298970 0.198984 0.759485 O\n0.801016 0.701030 0.759485 O\n0.701030 0.801016 0.259485 O\n0.198984 0.298970 0.259485 O\n0.406472 0.593528 0.911209 O\n0.593528 0.406472 0.411209 O\n0.406315 0.593685 0.602798 O\n0.593685 0.406315 0.102798 O\n",
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],
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"formula_full": "Ba2 Al4 Si6 N8 O8",
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"energy": -224.37121442,
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"spacegroup": 36
},
{
"id": "mp-1197397",
"created_at": "2022-09-04T14:46:21.799459Z",
"structure_string": "Co2 H28 C4 N20 Cl4 O12\n1.0\n7.935601 0.000000 0.000000\n0.000000 13.272622 0.000000\n-3.964981 0.000000 7.085011\nCo H C N Cl O\n2 28 4 20 4 12\ndirect\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.395210 0.816124 0.537705 H\n0.395210 0.683876 0.037705 H\n0.604790 0.183876 0.462295 H\n0.604790 0.316124 0.962295 H\n0.215982 0.867911 0.349437 H\n0.215982 0.632089 0.849437 H\n0.784018 0.132089 0.650563 H\n0.784018 0.367911 0.150563 H\n0.242671 0.056329 0.906277 H\n0.242671 0.443671 0.406277 H\n0.757329 0.943671 0.093723 H\n0.757329 0.556329 0.593723 H\n0.136176 0.845614 0.601968 H\n0.136176 0.654386 0.101968 H\n0.863824 0.154386 0.398032 H\n0.863824 0.345614 0.898032 H\n0.081892 0.953330 0.805464 H\n0.081892 0.546670 0.305464 H\n0.918108 0.046670 0.194536 H\n0.918108 0.453330 0.694536 H\n0.078626 0.209822 0.986036 H\n0.078626 0.290178 0.486036 H\n0.921374 0.790178 0.013964 H\n0.921374 0.709822 0.513964 H\n0.103145 0.287256 0.851220 H\n0.103145 0.212744 0.351220 H\n0.896855 0.712744 0.148780 H\n0.896855 0.787256 0.648780 H\n0.276100 0.981896 0.708954 C\n0.276100 0.518104 0.208954 C\n0.723900 0.018104 0.291046 C\n0.723900 0.481896 0.791046 C\n0.317219 0.881827 0.487120 N\n0.317219 0.618173 0.987120 N\n0.682781 0.118173 0.512880 N\n0.682781 0.381827 0.012880 N\n0.221644 0.902440 0.591302 N\n0.221644 0.597560 0.091302 N\n0.778356 0.097560 0.408698 N\n0.778356 0.402440 0.908698 N\n0.197162 0.995311 0.818812 N\n0.197162 0.504689 0.318812 N\n0.802838 0.004689 0.181188 N\n0.802838 0.495311 0.681188 N\n0.410773 0.043056 0.699805 N\n0.410773 0.456944 0.199805 N\n0.589227 0.956944 0.300195 N\n0.589227 0.543056 0.800195 N\n0.474537 0.127225 0.807318 N\n0.474537 0.372775 0.307318 N\n0.525463 0.872775 0.192682 N\n0.525463 0.627225 0.692682 N\n0.210628 0.095604 0.240547 Cl\n0.210628 0.404396 0.740547 Cl\n0.789372 0.904396 0.759453 Cl\n0.789372 0.595604 0.259453 Cl\n0.591312 0.179743 0.783157 O\n0.591312 0.320257 0.283157 O\n0.408688 0.820257 0.216843 O\n0.408688 0.679743 0.716843 O\n0.422333 0.151415 0.925492 O\n0.422333 0.348585 0.425492 O\n0.577667 0.848585 0.074508 O\n0.577667 0.651415 0.574508 O\n0.006038 0.252076 0.873562 O\n0.006038 0.247924 0.373562 O\n0.993962 0.747924 0.126438 O\n0.993962 0.752076 0.626438 O\n",
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"volume_molar": 6.41992479608026,
"formula_full": "Co2 H28 C4 N20 Cl4 O12",
"formula_reduced": "CoH14C2N10(ClO3)2",
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"energy": -422.00595202,
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"spacegroup": 14
},
{
"id": "mp-1204313",
"created_at": "2022-09-04T14:46:21.811004Z",
"structure_string": "Cu3 P6 O32\n1.0\n-0.009739 -5.799060 2.608344\n0.471815 0.277131 9.748857\n-10.525572 0.999146 3.536831\nCu P O\n3 6 32\ndirect\n0.000000 0.000000 0.000000 Cu\n0.548742 0.574262 0.731703 Cu\n0.451258 0.425738 0.268297 Cu\n0.084114 0.541669 0.782670 P\n0.915886 0.458331 0.217330 P\n0.843443 0.860205 0.811701 P\n0.156557 0.139795 0.188299 P\n0.311959 0.221846 0.939175 P\n0.688041 0.778154 0.060825 P\n0.879255 0.532553 0.729725 O\n0.120745 0.467447 0.270275 O\n0.277097 0.536759 0.696210 O\n0.722903 0.463241 0.303790 O\n0.027987 0.682106 0.842219 O\n0.972013 0.317894 0.157781 O\n0.186293 0.404396 0.912039 O\n0.813707 0.595604 0.087961 O\n0.039846 0.049600 0.147405 O\n0.960154 0.950400 0.852595 O\n0.260357 0.080899 0.316708 O\n0.739643 0.919101 0.683292 O\n0.655781 0.833352 0.913281 O\n0.344219 0.166648 0.086719 O\n0.567550 0.183795 0.890261 O\n0.432450 0.816205 0.109739 O\n0.800722 0.849957 0.122084 O\n0.199278 0.150043 0.877916 O\n0.502008 0.576785 0.890258 O\n0.497992 0.423215 0.109742 O\n0.307421 0.887568 0.613590 O\n0.692579 0.112432 0.386410 O\n0.736450 0.186348 0.968599 O\n0.263550 0.813652 0.031401 O\n0.305457 0.634637 0.395336 O\n0.694543 0.365363 0.604664 O\n0.320939 0.016531 0.585541 O\n0.679061 0.983469 0.414459 O\n0.104255 0.722859 0.387725 O\n0.895745 0.277141 0.612275 O\n0.509712 0.229863 0.411446 O\n0.490288 0.770137 0.588554 O\n",
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"formula_full": "Cu3 P6 O32",
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},
{
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