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{
"id": "mp-770936",
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"structure_string": "Ba8 Sc8 O20\n1.0\n5.991375 0.000000 0.000000\n0.000000 6.134256 0.000000\n0.000000 0.000000 16.531593\nBa Sc O\n8 8 20\ndirect\n0.004573 0.515782 0.109008 Ba\n0.004573 0.515782 0.390992 Ba\n0.504573 0.984218 0.109008 Ba\n0.504573 0.984218 0.390992 Ba\n0.495427 0.015782 0.609008 Ba\n0.495427 0.015782 0.890992 Ba\n0.995427 0.484218 0.609008 Ba\n0.995427 0.484218 0.890992 Ba\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.463321 0.570581 0.750000 Sc\n0.963321 0.929419 0.750000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.036679 0.070581 0.250000 Sc\n0.536679 0.429419 0.250000 Sc\n0.492908 0.546061 0.137855 O\n0.492908 0.546061 0.362145 O\n0.141083 0.653993 0.750000 O\n0.251830 0.752268 0.506833 O\n0.251830 0.752268 0.993167 O\n0.751830 0.747732 0.506833 O\n0.751830 0.747732 0.993167 O\n0.641083 0.846007 0.750000 O\n0.992908 0.953939 0.137855 O\n0.992908 0.953939 0.362145 O\n0.007092 0.046061 0.637855 O\n0.007092 0.046061 0.862145 O\n0.358917 0.153993 0.250000 O\n0.248170 0.252268 0.006833 O\n0.248170 0.252268 0.493167 O\n0.748170 0.247732 0.006833 O\n0.748170 0.247732 0.493167 O\n0.858917 0.346007 0.250000 O\n0.507092 0.453939 0.637855 O\n0.507092 0.453939 0.862145 O\n",
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{
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"structure_string": "Hf1 Cr1 Cu1 S4\n1.0\n1.787891 6.560725 0.000000\n-1.787891 6.560725 0.000000\n0.000000 2.700440 5.403748\nHf Cr Cu S\n1 1 1 4\ndirect\n0.243862 0.243862 0.744479 Hf\n0.756316 0.756316 0.257343 Cr\n0.499508 0.499508 0.484188 Cu\n0.375519 0.375519 0.287784 S\n0.620340 0.620340 0.699214 S\n0.868797 0.868797 0.808760 S\n0.135658 0.135658 0.218232 S\n",
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"volume": 126.77042779394257,
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"formula_full": "Hf1 Cr1 Cu1 S4",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -48.73425469,
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{
"id": "mp-774668",
"created_at": "2022-09-04T14:46:30.315803Z",
"structure_string": "Li4 V6 Fe2 O16\n1.0\n5.769380 -0.006007 -0.003877\n-2.889893 5.005441 0.007754\n-0.004708 0.008155 9.761019\nLi V Fe O\n4 6 2 16\ndirect\n0.334495 0.666718 0.893223 Li\n0.997370 0.997663 0.994221 Li\n0.002630 0.000292 0.494221 Li\n0.665505 0.332223 0.393223 Li\n0.172959 0.821485 0.215226 V\n0.174629 0.350995 0.211909 V\n0.646270 0.822477 0.215379 V\n0.353730 0.176207 0.715379 V\n0.827041 0.648526 0.715226 V\n0.825371 0.176365 0.711909 V\n0.335769 0.667733 0.497140 Fe\n0.664231 0.331963 0.997140 Fe\n0.163778 0.838994 0.607303 O\n0.032916 0.515761 0.334933 O\n0.333296 0.669726 0.093302 O\n0.998834 0.999111 0.307794 O\n0.001166 0.000276 0.807794 O\n0.161865 0.325015 0.606263 O\n0.483302 0.965974 0.335507 O\n0.482116 0.515890 0.334646 O\n0.323599 0.163208 0.107075 O\n0.676401 0.839609 0.607075 O\n0.516698 0.482671 0.835507 O\n0.517884 0.033775 0.834646 O\n0.666704 0.336429 0.593302 O\n0.836222 0.675215 0.107303 O\n0.967084 0.482845 0.834933 O\n0.838135 0.163151 0.106263 O\n",
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"formula_full": "Li4 V6 Fe2 O16",
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"updated_at": "2021-11-28T01:37:39.421000Z",
"spacegroup": 186
},
{
"id": "mp-755066",
"created_at": "2022-09-04T14:46:30.326373Z",
"structure_string": "Al8 O12\n1.0\n11.553381 0.000000 0.000000\n0.000000 3.400059 0.000000\n0.000000 1.576751 4.963148\nAl O\n8 12\ndirect\n0.662467 0.386823 0.690683 Al\n0.944527 0.160924 0.713264 Al\n0.444527 0.839076 0.786736 Al\n0.162467 0.613177 0.809317 Al\n0.837533 0.386823 0.190683 Al\n0.555473 0.160924 0.213264 Al\n0.055473 0.839076 0.286736 Al\n0.337533 0.613177 0.309317 Al\n0.614656 0.944213 0.560959 O\n0.804326 0.338391 0.541028 O\n0.498219 0.326529 0.815899 O\n0.998219 0.673471 0.684101 O\n0.114656 0.055787 0.939041 O\n0.304326 0.661609 0.958972 O\n0.695674 0.338391 0.041028 O\n0.885344 0.944213 0.060959 O\n0.001781 0.326529 0.315899 O\n0.501781 0.673471 0.184101 O\n0.195674 0.661609 0.458972 O\n0.385344 0.055787 0.439041 O\n",
"nsites": 20,
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"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.4736941803183696,
"density_atomic": 0.1025834311454625,
"volume": 194.96325845876763,
"volume_molar": 5.870480927334796,
"formula_full": "Al8 O12",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -156.09631451,
"energy_per_atom": -7.804815725500001,
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"updated_at": "2021-11-28T01:37:35.282000Z",
"spacegroup": 14
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{
"id": "mp-1185915",
"created_at": "2022-09-04T14:46:31.051826Z",
"structure_string": "Mg1 Pa1 Tc2\n1.0\n0.000000 3.284742 3.284742\n3.284742 0.000000 3.284742\n3.284742 3.284742 0.000000\nMg Pa Tc\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750001 0.750001 0.750001 Pa\n0.500000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
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"elements": [
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"Pa",
"Tc"
],
"chemical_system": "Mg-Pa-Tc",
"density": 10.573529526340469,
"density_atomic": 0.056432099090730055,
"volume": 70.88164474564209,
"volume_molar": 10.671481048964278,
"formula_full": "Mg1 Pa1 Tc2",
"formula_reduced": "MgPaTc2",
"formula_anonymous": "ABC2",
"energy": -32.20609341,
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"updated_at": "2021-11-28T01:37:33.358000Z",
"spacegroup": 225
},
{
"id": "mp-1234549",
"created_at": "2022-09-04T14:46:31.062210Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.706912 4.827196 -3.160378\n4.365658 4.494548 -3.119059\n0.148058 -4.681641 -3.161500\nMg Fe O F\n1 8 14 2\ndirect\n0.153265 0.928738 0.884064 Mg\n0.746849 0.236015 0.547599 Fe\n0.513588 0.989641 0.967559 Fe\n0.252753 0.272236 0.538740 Fe\n0.758851 0.740835 0.460225 Fe\n0.507716 0.499794 0.996714 Fe\n0.870883 0.061000 0.100548 Fe\n0.262114 0.746432 0.442079 Fe\n0.011100 0.495607 0.013817 Fe\n0.989746 0.207386 0.409207 O\n0.946557 0.196780 0.883982 O\n0.616637 0.258500 0.142143 O\n0.302655 0.022535 0.663149 O\n0.523484 0.325195 0.668885 O\n0.771471 0.565480 0.132721 O\n0.716427 0.920232 0.791493 O\n0.240418 0.434832 0.872527 O\n0.494166 0.673333 0.325941 O\n0.713085 0.972685 0.303487 O\n0.193303 0.476083 0.337567 O\n0.407814 0.732971 0.839787 O\n0.067958 0.809262 0.116611 O\n0.018455 0.769783 0.560647 O\n0.821784 0.517828 0.668743 F\n0.321142 0.082003 0.188906 F\n",
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{
"id": "mp-1174300",
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"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.935861 0.000000 0.000000\n-1.467931 2.533063 0.219217\n0.000000 -0.030968 20.017093\nLi Mn Co O\n5 1 2 8\ndirect\n0.876567 0.753135 0.370298 Li\n0.124375 0.248750 0.626875 Li\n0.377758 0.755515 0.866727 Li\n0.621632 0.243264 0.135105 Li\n0.250005 0.500011 0.249984 Li\n0.000984 0.001968 0.997048 Mn\n0.499013 0.998026 0.502962 Co\n0.750288 0.500575 0.749137 Co\n0.814109 0.628218 0.557673 O\n0.064803 0.129606 0.805591 O\n0.316959 0.633918 0.049123 O\n0.561211 0.122423 0.316365 O\n0.938408 0.876815 0.184777 O\n0.182295 0.364590 0.453115 O\n0.435303 0.870606 0.694091 O\n0.686290 0.372580 0.941130 O\n",
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"formula_full": "Li5 Mn1 Co2 O8",
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{
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"structure_string": "Fe6 Cu1 P4 H16 O28\n1.0\n7.276062 -0.041074 2.765205\n2.421048 6.952086 3.068390\n0.001392 0.030982 10.347185\nFe Cu P H O\n6 1 4 16 28\ndirect\n0.716779 0.317234 0.246015 Fe\n0.283221 0.682766 0.753985 Fe\n0.240770 0.316263 0.724357 Fe\n0.759230 0.683737 0.275643 Fe\n0.246225 0.000956 0.241641 Fe\n0.753775 0.999044 0.758359 Fe\n0.000000 0.500000 0.000000 Cu\n0.653004 0.116548 0.051542 P\n0.346996 0.883452 0.948458 P\n0.160111 0.118250 0.535892 P\n0.839889 0.881750 0.464108 P\n0.155363 0.636656 0.181860 H\n0.844637 0.363344 0.818140 H\n0.658359 0.677431 0.046576 H\n0.341641 0.322569 0.953424 H\n0.130228 0.427657 0.261564 H\n0.869772 0.572343 0.738436 H\n0.409112 0.575475 0.331461 H\n0.590888 0.424525 0.668539 H\n0.162415 0.679506 0.548871 H\n0.837585 0.320494 0.451129 H\n0.353897 0.379494 0.404377 H\n0.646103 0.620506 0.595623 H\n0.575631 0.207912 0.568285 H\n0.424368 0.792088 0.431715 H\n0.017235 0.164582 0.076138 H\n0.982765 0.835418 0.923862 H\n0.194733 0.162478 0.370121 O\n0.805267 0.837522 0.629880 O\n0.217951 0.083289 0.874275 O\n0.782049 0.916711 0.125725 O\n0.538543 0.218107 0.667271 O\n0.461457 0.781893 0.332729 O\n0.271904 0.849520 0.114143 O\n0.728096 0.150480 0.885857 O\n0.422901 0.455460 0.313876 O\n0.577099 0.544540 0.686124 O\n0.676791 0.273317 0.088759 O\n0.323209 0.726683 0.911241 O\n0.070126 0.560275 0.204546 O\n0.929874 0.439725 0.795454 O\n0.233162 0.585167 0.623623 O\n0.766838 0.414833 0.376377 O\n0.216970 0.270674 0.557250 O\n0.783030 0.729326 0.442750 O\n0.016408 0.226089 0.142573 O\n0.983592 0.773911 0.857427 O\n0.434470 0.134573 0.094036 O\n0.565531 0.865427 0.905964 O\n0.055946 0.861379 0.391788 O\n0.944054 0.138621 0.608212 O\n0.704216 0.085271 0.403102 O\n0.295784 0.914729 0.596898 O\n0.741792 0.584513 0.116238 O\n0.258207 0.415487 0.883762 O\n",
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{
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"created_at": "2022-09-04T14:46:31.200861Z",
"structure_string": "Y2 N2 O8\n1.0\n2.755692 -2.838152 0.000000\n2.755692 2.838152 0.000000\n0.000000 0.000000 10.095439\nY N O\n2 2 8\ndirect\n0.299031 0.200969 0.112820 Y\n0.799031 0.700969 0.887180 Y\n0.161004 0.338996 0.668213 N\n0.661004 0.838996 0.331787 N\n0.287873 0.712127 0.000000 O\n0.787873 0.212127 0.000000 O\n0.280485 0.219515 0.569105 O\n0.780485 0.719515 0.430895 O\n0.391499 0.712892 0.273229 O\n0.787108 0.108501 0.273229 O\n0.891499 0.212892 0.726771 O\n0.287108 0.608501 0.726771 O\n",
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{
"id": "mp-1184563",
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"structure_string": "Hf1 Be1 O3\n1.0\n3.438335 0.000000 0.000000\n0.000000 3.438335 0.000000\n0.000000 0.000000 3.438335\nHf Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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},
{
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"created_at": "2022-09-04T14:46:29.983602Z",
"structure_string": "Sr4 Sm8 O16\n1.0\n3.521878 0.000000 0.000000\n0.000000 10.351665 0.000000\n0.000000 0.000000 12.259522\nSr Sm O\n4 8 16\ndirect\n0.750000 0.246799 0.648629 Sr\n0.250000 0.253201 0.148629 Sr\n0.750000 0.746799 0.851371 Sr\n0.250000 0.753201 0.351371 Sr\n0.750000 0.077644 0.887588 Sm\n0.750000 0.078195 0.388223 Sm\n0.250000 0.421805 0.888223 Sm\n0.250000 0.422357 0.387588 Sm\n0.750000 0.577643 0.612412 Sm\n0.750000 0.578195 0.111777 Sm\n0.250000 0.921805 0.611777 Sm\n0.250000 0.922357 0.112412 Sm\n0.250000 0.018408 0.282981 O\n0.750000 0.076415 0.078058 O\n0.250000 0.127929 0.522238 O\n0.250000 0.209995 0.819878 O\n0.750000 0.290005 0.319878 O\n0.750000 0.372071 0.022238 O\n0.250000 0.423585 0.578058 O\n0.750000 0.481592 0.782981 O\n0.250000 0.518408 0.217019 O\n0.750000 0.576415 0.421942 O\n0.250000 0.627929 0.977762 O\n0.250000 0.709995 0.680122 O\n0.750000 0.790005 0.180122 O\n0.750000 0.872071 0.477762 O\n0.250000 0.923585 0.921942 O\n0.750000 0.981592 0.717019 O\n",
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"elements": [
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],
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"formula_full": "Sr4 Sm8 O16",
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},
{
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"structure_string": "Li2 V2 Fe2 P8 O28\n1.0\n2.708091 0.048761 6.712772\n0.048796 8.138382 0.005852\n-7.083275 -0.025842 6.567765\nLi V Fe P O\n2 2 2 8 28\ndirect\n0.421107 0.875249 0.262887 Li\n0.921099 0.875240 0.762877 Li\n0.965194 0.501909 0.764785 V\n0.465200 0.501934 0.264743 V\n0.023664 0.013356 0.248156 Fe\n0.523710 0.013352 0.748116 Fe\n0.451282 0.190665 0.068509 P\n0.951309 0.190673 0.568440 P\n0.166555 0.781654 0.934244 P\n0.666569 0.781658 0.434195 P\n0.841169 0.286764 0.070141 P\n0.341199 0.286740 0.570078 P\n0.544333 0.687262 0.946470 P\n0.044351 0.687250 0.446425 P\n0.449133 0.337734 0.407371 O\n0.949099 0.337753 0.907414 O\n0.519744 0.686373 0.381632 O\n0.019731 0.686364 0.881645 O\n0.327107 0.060462 0.173664 O\n0.827122 0.060471 0.673629 O\n0.390036 0.365632 0.132774 O\n0.890067 0.365627 0.632761 O\n0.496058 0.685601 0.116260 O\n0.996050 0.685585 0.616231 O\n0.741770 0.438746 0.164026 O\n0.241782 0.438709 0.663982 O\n0.672496 0.158524 0.070581 O\n0.172517 0.158509 0.570521 O\n0.343262 0.650281 0.917967 O\n0.843280 0.650288 0.417910 O\n0.247740 0.924440 0.828289 O\n0.747718 0.924458 0.328272 O\n0.460265 0.179505 0.910528 O\n0.960253 0.179539 0.410502 O\n0.618897 0.855610 0.882116 O\n0.118905 0.855602 0.382103 O\n0.684277 0.547275 0.866861 O\n0.184269 0.547268 0.366827 O\n0.480448 0.189933 0.623277 O\n0.980435 0.189973 0.123315 O\n0.576663 0.832926 0.595371 O\n0.076631 0.832911 0.095390 O\n",
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"elements": [
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"O"
],
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"density": 2.883357239932829,
"density_atomic": 0.07899316952717521,
"volume": 531.6915405647975,
"volume_molar": 7.623622138529668,
"formula_full": "Li2 V2 Fe2 P8 O28",
"formula_reduced": "LiVFe(P2O7)2",
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}
]
}