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{
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{
"id": "mp-655656",
"created_at": "2022-09-04T14:45:38.177089Z",
"structure_string": "Ti4 O8\n1.0\n3.135762 -5.769836 0.000000\n3.135762 5.769836 0.000000\n0.000000 0.000000 10.463535\nTi O\n4 8\ndirect\n0.754203 0.245797 0.000458 Ti\n0.746283 0.746283 0.057324 Ti\n0.245797 0.754203 0.000458 Ti\n0.253717 0.253717 0.057324 Ti\n0.118914 0.390506 0.961763 O\n0.000000 0.000000 0.139456 O\n0.756308 0.243692 0.156037 O\n0.881086 0.609494 0.961763 O\n0.243692 0.756308 0.156037 O\n0.390506 0.118914 0.961763 O\n0.609494 0.881086 0.961763 O\n0.500000 0.500000 0.147352 O\n",
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{
"id": "mp-1184416",
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"structure_string": "Gd2 Zn1 Rh1\n1.0\n0.000000 3.546663 3.546663\n3.546663 0.000000 3.546663\n3.546663 3.546663 0.000000\nGd Zn Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n",
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"formula_full": "Gd2 Zn1 Rh1",
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"updated_at": "2021-11-28T01:37:09.741000Z",
"spacegroup": 225
},
{
"id": "mp-26717",
"created_at": "2022-09-04T14:45:38.182948Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n8.300075 0.000000 0.000000\n0.000000 7.001496 0.000000\n0.000000 3.289232 8.337277\nLi Fe P O\n4 4 8 28\ndirect\n0.946380 0.872464 0.839097 Li\n0.053620 0.127536 0.160903 Li\n0.553620 0.372464 0.339097 Li\n0.446380 0.627536 0.660903 Li\n0.424583 0.120884 0.121214 Fe\n0.924583 0.379116 0.378786 Fe\n0.075417 0.620884 0.621214 Fe\n0.575417 0.879116 0.878786 Fe\n0.233763 0.681150 0.259497 P\n0.766237 0.318850 0.740503 P\n0.266237 0.181150 0.759497 P\n0.765624 0.430948 0.033647 P\n0.734376 0.930948 0.533647 P\n0.234376 0.569052 0.966353 P\n0.265624 0.069052 0.466353 P\n0.733763 0.818850 0.240503 P\n0.744015 0.582100 0.300934 O\n0.105281 0.175500 0.400648 O\n0.251299 0.333613 0.040814 O\n0.403411 0.135164 0.342876 O\n0.596589 0.864836 0.657124 O\n0.748701 0.666387 0.959186 O\n0.894719 0.824500 0.599352 O\n0.394719 0.675500 0.900648 O\n0.248701 0.833613 0.540814 O\n0.666322 0.858258 0.396457 O\n0.096589 0.635164 0.842876 O\n0.886014 0.932450 0.179677 O\n0.244015 0.917900 0.199066 O\n0.588667 0.897766 0.120172 O\n0.833678 0.358258 0.896457 O\n0.751299 0.166387 0.459186 O\n0.613986 0.432450 0.679677 O\n0.255985 0.417900 0.699066 O\n0.088667 0.602234 0.379828 O\n0.386014 0.567550 0.320323 O\n0.911333 0.397766 0.620172 O\n0.166322 0.641742 0.103543 O\n0.411333 0.102234 0.879828 O\n0.755985 0.082100 0.800934 O\n0.113986 0.067550 0.820323 O\n0.903411 0.364836 0.157124 O\n0.333678 0.141742 0.603543 O\n0.605281 0.324500 0.099352 O\n",
"nsites": 44,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.245368781078426,
"density_atomic": 0.09081458107390913,
"volume": 484.5036940069211,
"volume_molar": 6.63124873647647,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -332.84666592,
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"spacegroup": 14
},
{
"id": "mp-1110624",
"created_at": "2022-09-04T14:45:38.191128Z",
"structure_string": "Rb1 Na2 Fe1 F6\n1.0\n6.279929 0.000000 0.000000\n3.139964 5.438578 0.000000\n3.139964 1.812859 5.127540\nRb Na Fe F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.211102 0.788898 0.211102 F\n0.788898 0.788898 0.211102 F\n0.788898 0.211102 0.788898 F\n0.788898 0.211102 0.211102 F\n0.211102 0.788898 0.788898 F\n0.211102 0.211102 0.788898 F\n",
"nsites": 10,
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"elements": [
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"F"
],
"chemical_system": "F-Fe-Na-Rb",
"density": 2.856763071202107,
"density_atomic": 0.05710193794893079,
"volume": 175.12540483203068,
"volume_molar": 10.546298385504729,
"formula_full": "Rb1 Na2 Fe1 F6",
"formula_reduced": "RbNa2FeF6",
"formula_anonymous": "ABC2D6",
"energy": -50.07392916,
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"updated_at": "2021-11-28T01:37:02.341000Z",
"spacegroup": 225
},
{
"id": "mp-1174780",
"created_at": "2022-09-04T14:45:38.162251Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n9.988024 2.551937 0.000000\n-9.988024 2.551937 0.000000\n0.000000 1.823182 4.821024\nLi Mn Co O\n8 2 4 14\ndirect\n0.926003 0.073997 0.500000 Li\n0.356154 0.643846 0.500000 Li\n0.782892 0.217108 0.500000 Li\n0.213378 0.786622 0.500000 Li\n0.648256 0.351744 0.500000 Li\n0.074047 0.925953 0.500000 Li\n0.498773 0.501227 0.500000 Li\n0.715326 0.284674 0.000000 Li\n0.999161 0.000839 0.000000 Mn\n0.574313 0.425687 0.000000 Mn\n0.428146 0.571854 0.000000 Co\n0.854922 0.145078 0.000000 Co\n0.279898 0.720102 0.000000 Co\n0.144621 0.855379 0.000000 Co\n0.702347 0.847142 0.228293 O\n0.108783 0.392010 0.211376 O\n0.557754 0.972236 0.228201 O\n0.985064 0.559862 0.240786 O\n0.384598 0.107418 0.220877 O\n0.822991 0.678715 0.216329 O\n0.280791 0.280834 0.233217 O\n0.152858 0.297653 0.771707 O\n0.607990 0.891217 0.788624 O\n0.027764 0.442246 0.771799 O\n0.440138 0.014936 0.759214 O\n0.892582 0.615402 0.779123 O\n0.321285 0.177009 0.783671 O\n0.719166 0.719209 0.766783 O\n",
"nsites": 28,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.223763186517781,
"density_atomic": 0.11393029351828732,
"volume": 245.76431022277345,
"volume_molar": 5.285811678378031,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.66616089,
"energy_per_atom": -6.523791460357143,
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"updated_at": "2021-11-28T01:37:03.888000Z",
"spacegroup": 5
},
{
"id": "mp-1218455",
"created_at": "2022-09-04T14:45:38.163418Z",
"structure_string": "Sr4 Be3 Ge5\n1.0\n2.089256 -3.618697 0.000000\n2.089256 3.618697 0.000000\n0.000000 0.000000 18.451550\nSr Be Ge\n4 3 5\ndirect\n0.333333 0.666667 0.630784 Sr\n0.333333 0.666667 0.369216 Sr\n0.333333 0.666667 0.124868 Sr\n0.333333 0.666667 0.875132 Sr\n0.000000 0.000000 0.250751 Be\n0.000000 0.000000 0.000000 Be\n0.000000 0.000000 0.749249 Be\n0.666667 0.333333 0.500000 Ge\n0.666667 0.333333 0.250044 Ge\n0.666667 0.333333 0.000000 Ge\n0.666667 0.333333 0.749956 Ge\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Be",
"Ge"
],
"chemical_system": "Be-Ge-Sr",
"density": 4.408536236844032,
"density_atomic": 0.04301050260002185,
"volume": 279.001622268741,
"volume_molar": 14.001558679755908,
"formula_full": "Sr4 Be3 Ge5",
"formula_reduced": "Sr4Be3Ge5",
"formula_anonymous": "A3B4C5",
"energy": -45.2323938,
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"updated_at": "2021-11-28T01:37:16.143000Z",
"spacegroup": 187
},
{
"id": "mp-758346",
"created_at": "2022-09-04T14:45:38.165868Z",
"structure_string": "Li2 Mn6 Al4 H12 O24\n1.0\n-5.877967 0.000000 0.000000\n1.508895 7.807022 0.000000\n-0.038452 -1.864806 -9.510060\nLi Mn Al H O\n2 6 4 12 24\ndirect\n0.658319 0.655253 0.500358 Li\n0.341681 0.344747 0.499642 Li\n0.917987 0.664538 0.006860 Mn\n0.082013 0.335462 0.993140 Mn\n0.418551 0.664319 0.006054 Mn\n0.581449 0.335681 0.993946 Mn\n0.249950 0.000221 0.000335 Mn\n0.750050 0.999779 0.999665 Mn\n0.169269 0.659779 0.499271 Al\n0.830731 0.340221 0.500729 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.211116 0.836444 0.288213 H\n0.710608 0.846766 0.295921 H\n0.969664 0.824522 0.699641 H\n0.887858 0.501778 0.291395 H\n0.446259 0.829702 0.704687 H\n0.112142 0.498222 0.708605 H\n0.359247 0.516749 0.290945 H\n0.030336 0.175478 0.300359 H\n0.640753 0.483251 0.709055 H\n0.553741 0.170298 0.295313 H\n0.788884 0.163556 0.711787 H\n0.289392 0.153234 0.704079 H\n0.198188 0.780839 0.114257 O\n0.215866 0.869075 0.393616 O\n0.720927 0.883419 0.399499 O\n0.697602 0.780798 0.113438 O\n0.968891 0.808614 0.596825 O\n0.968301 0.854632 0.904005 O\n0.897567 0.520891 0.394705 O\n0.865125 0.464770 0.101567 O\n0.467305 0.854963 0.903940 O\n0.134875 0.535230 0.898433 O\n0.436052 0.811656 0.601709 O\n0.102433 0.479109 0.605295 O\n0.031109 0.191386 0.403175 O\n0.363820 0.464538 0.099959 O\n0.368844 0.545842 0.393487 O\n0.031699 0.145368 0.095995 O\n0.636180 0.535462 0.900041 O\n0.631156 0.454158 0.606513 O\n0.563948 0.188344 0.398291 O\n0.532695 0.145037 0.096060 O\n0.801812 0.219161 0.885743 O\n0.784134 0.130925 0.606384 O\n0.279073 0.116581 0.600501 O\n0.302398 0.219202 0.886562 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.2247931903069245,
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"volume": 436.41111554250676,
"volume_molar": 5.475269097969999,
"formula_full": "Li2 Mn6 Al4 H12 O24",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy": -330.74357988,
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"updated_at": "2021-11-28T01:37:15.589000Z",
"spacegroup": 2
},
{
"id": "mp-1215750",
"created_at": "2022-09-04T14:45:38.176526Z",
"structure_string": "Zr3 Fe8 Si1\n1.0\n-3.480035 -3.480035 0.000000\n0.000000 3.480035 -3.480035\n3.457150 -6.937186 -3.457150\nZr Fe Si\n3 8 1\ndirect\n0.375354 0.624646 0.873938 Zr\n0.995862 0.004138 0.012415 Zr\n0.503209 0.496791 0.490373 Zr\n0.436484 0.563516 0.190238 Fe\n0.937902 0.062098 0.683402 Fe\n0.436484 0.063205 0.190238 Fe\n0.937902 0.559205 0.683402 Fe\n0.188004 0.811996 0.435989 Fe\n0.687729 0.312271 0.936812 Fe\n0.936795 0.563516 0.190238 Fe\n0.440795 0.062098 0.683402 Fe\n0.873482 0.126518 0.379555 Si\n",
"nsites": 12,
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"elements": [
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"Si"
],
"chemical_system": "Fe-Si-Zr",
"density": 7.409475473771653,
"density_atomic": 0.07153484739032652,
"volume": 167.75041029335767,
"volume_molar": 8.418471527786274,
"formula_full": "Zr3 Fe8 Si1",
"formula_reduced": "Zr3Fe8Si",
"formula_anonymous": "AB3C8",
"energy": -101.74817229,
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"updated_at": "2021-11-28T01:37:16.234000Z",
"spacegroup": 160
},
{
"id": "mp-531102",
"created_at": "2022-09-04T14:45:38.190264Z",
"structure_string": "Fe1 Bi25 O40\n1.0\n8.491541 -0.007942 -2.998812\n-4.251959 7.351113 -2.996862\n0.002545 0.009222 18.000117\nFe Bi O\n1 25 40\ndirect\n0.997075 0.997075 0.000000 Fe\n0.152482 0.853252 0.829672 Bi\n0.142791 0.297157 0.902307 Bi\n0.192922 0.500781 0.665306 Bi\n0.310846 0.818322 0.568749 Bi\n0.170169 0.862310 0.334694 Bi\n0.498140 0.703038 0.923146 Bi\n0.007095 0.007095 0.500000 Bi\n0.141634 0.313111 0.404759 Bi\n0.328848 0.190179 0.747659 Bi\n0.692311 0.839972 0.749179 Bi\n0.193907 0.493137 0.170328 Bi\n0.296468 0.794962 0.072558 Bi\n0.503593 0.332115 0.595241 Bi\n0.649845 0.151352 0.927442 Bi\n0.508401 0.689937 0.415265 Bi\n0.837496 0.490393 0.846765 Bi\n0.341614 0.193953 0.250821 Bi\n0.694860 0.833529 0.252341 Bi\n0.859406 0.677871 0.584735 Bi\n0.492543 0.338178 0.097693 Bi\n0.680823 0.173347 0.431251 Bi\n0.818311 0.141343 0.652367 Bi\n0.836609 0.513576 0.347633 Bi\n0.856746 0.651849 0.076854 Bi\n0.796863 0.143965 0.153235 Bi\n0.112282 0.753946 0.690189 O\n0.259642 0.639513 0.943017 O\n0.000331 0.647293 0.500725 O\n0.250694 0.363404 0.816309 O\n0.379502 0.742521 0.813857 O\n0.114807 0.751788 0.186143 O\n0.370471 0.636056 0.628597 O\n0.373315 0.113743 0.880325 O\n0.266656 0.636669 0.443472 O\n0.362705 0.362129 0.682056 O\n0.998423 0.595006 0.998422 O\n0.259326 0.999665 0.498630 O\n0.243410 0.356741 0.307858 O\n0.621531 0.373367 0.868383 O\n0.806603 0.807571 0.905065 O\n0.641895 0.888774 0.632418 O\n0.373569 0.731905 0.309811 O\n0.353092 0.612664 0.119675 O\n0.741026 0.627694 0.692142 O\n0.378861 0.113277 0.371403 O\n0.632631 0.251124 0.682236 O\n0.000893 0.000602 0.804944 O\n0.390713 0.391004 0.195056 O\n0.188035 0.998172 0.000003 O\n0.885602 0.257838 0.820331 O\n0.623938 0.377059 0.367582 O\n0.000401 0.001051 0.623826 O\n0.753398 0.752749 0.376174 O\n0.636602 0.884766 0.131617 O\n0.749725 0.379712 0.556528 O\n0.645842 0.998880 0.499275 O\n0.730786 0.618076 0.183691 O\n0.617176 0.244940 0.179669 O\n0.998017 0.998593 0.317944 O\n0.886651 0.268158 0.317764 O\n0.002405 0.262066 0.501370 O\n0.753479 0.373607 0.056983 O\n0.598161 0.001578 0.001578 O\n0.997441 0.996473 0.094935 O\n0.998166 0.188030 0.999997 O\n",
"nsites": 66,
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],
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"density": 8.750990895175878,
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"volume": 1123.4088836868182,
"volume_molar": 10.250494588782557,
"formula_full": "Fe1 Bi25 O40",
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"formula_anonymous": "AB25C40",
"energy": -407.88527642,
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{
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"structure_string": "Mn8 Cr4 O16\n1.0\n6.051062 0.000000 0.000000\n2.911248 5.335626 0.000000\n2.792685 1.464886 10.026133\nMn Cr O\n8 4 16\ndirect\n0.564683 0.562015 0.811780 Mn\n0.238635 0.261548 0.749740 Mn\n0.929937 0.944027 0.688120 Mn\n0.500000 0.000000 0.500000 Mn\n0.070063 0.055973 0.311880 Mn\n0.435317 0.437985 0.188220 Mn\n0.761365 0.738452 0.250260 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.582907 0.153245 0.616856 O\n0.120479 0.166563 0.626114 O\n0.854722 0.387354 0.390868 O\n0.365682 0.357787 0.396421 O\n0.634318 0.642213 0.603579 O\n0.145278 0.612646 0.609132 O\n0.879521 0.833437 0.373886 O\n0.417093 0.846755 0.383144 O\n0.641711 0.104143 0.108937 O\n0.134315 0.141784 0.103733 O\n0.907560 0.344556 0.883972 O\n0.092440 0.655444 0.116028 O\n0.341050 0.372953 0.873721 O\n0.658950 0.627047 0.126279 O\n0.358289 0.895857 0.891063 O\n0.865685 0.858216 0.896267 O\n",
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{
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"structure_string": "U2 H8 C4 Se2 N8 O14\n1.0\n13.643589 0.000000 0.000000\n0.000000 6.388501 0.000000\n0.000000 1.927096 6.251944\nU H C Se N O\n2 8 4 2 8 14\ndirect\n0.250000 0.763110 0.738939 U\n0.750000 0.236890 0.261061 U\n0.958106 0.269850 0.860005 H\n0.458106 0.730150 0.139995 H\n0.041894 0.730150 0.139995 H\n0.541894 0.269850 0.860005 H\n0.088286 0.298270 0.826646 H\n0.588286 0.701730 0.173354 H\n0.911714 0.701730 0.173354 H\n0.411714 0.298270 0.826646 H\n0.009095 0.581531 0.719698 C\n0.509095 0.418469 0.280302 C\n0.990905 0.418469 0.280302 C\n0.490905 0.581531 0.719698 C\n0.250000 0.929405 0.167172 Se\n0.750000 0.070595 0.832828 Se\n0.914140 0.664172 0.682703 N\n0.414140 0.335828 0.317297 N\n0.085860 0.335828 0.317297 N\n0.585860 0.664172 0.682703 N\n0.019826 0.365658 0.805944 N\n0.519826 0.634342 0.194056 N\n0.980174 0.634342 0.194056 N\n0.480174 0.365658 0.805944 N\n0.250000 0.714440 0.403658 O\n0.750000 0.285560 0.596342 O\n0.250000 0.050063 0.595042 O\n0.750000 0.949937 0.404958 O\n0.155369 0.858763 0.020495 O\n0.655369 0.141237 0.979505 O\n0.844631 0.141237 0.979505 O\n0.344631 0.858763 0.020495 O\n0.077024 0.722527 0.665750 O\n0.577024 0.277473 0.334250 O\n0.922976 0.277473 0.334250 O\n0.422976 0.722527 0.665750 O\n0.250000 0.470312 0.878314 O\n0.750000 0.529688 0.121686 O\n",
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"formula_full": "U2 H8 C4 Se2 N8 O14",
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}