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{
"id": "mp-1227377",
"created_at": "2022-09-04T14:40:43.448669Z",
"structure_string": "Ba1 Sr1 Zn1 W1 O6\n1.0\n0.000000 4.082095 4.082095\n4.082095 0.000000 4.082095\n4.082095 4.082095 0.000000\nBa Sr Zn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 W\n0.760431 0.239569 0.239569 O\n0.760431 0.760431 0.239569 O\n0.239569 0.760431 0.239569 O\n0.239569 0.239569 0.760431 O\n0.760431 0.239569 0.760431 O\n0.239569 0.760431 0.760431 O\n",
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{
"id": "mp-767511",
"created_at": "2022-09-04T14:40:53.374553Z",
"structure_string": "Ba4 Li6 Ti19 O44\n1.0\n5.858204 0.000000 0.000000\n-0.000763 10.073673 0.000000\n-0.010106 -0.086525 14.178981\nBa Li Ti O\n4 6 19 44\ndirect\n0.749876 0.088401 0.588752 Ba\n0.757184 0.404814 0.097645 Ba\n0.245618 0.606334 0.898958 Ba\n0.254272 0.908429 0.406383 Ba\n0.990719 0.503171 0.524528 Li\n0.751604 0.390378 0.660533 Li\n0.539615 0.466864 0.511867 Li\n0.752397 0.078937 0.036773 Li\n0.271118 0.597839 0.435966 Li\n0.250104 0.924992 0.961525 Li\n0.006224 0.837199 0.169600 Ti\n0.000438 0.153515 0.826258 Ti\n0.006904 0.333553 0.335497 Ti\n0.744063 0.883274 0.826802 Ti\n0.753596 0.066287 0.332392 Ti\n0.758610 0.422968 0.847096 Ti\n0.751365 0.739396 0.000019 Ti\n0.762150 0.758415 0.507998 Ti\n0.761331 0.609798 0.330153 Ti\n0.503773 0.333629 0.330346 Ti\n0.494536 0.152117 0.822358 Ti\n0.507635 0.836825 0.172317 Ti\n0.511151 0.658787 0.671155 Ti\n0.259880 0.229729 0.512620 Ti\n0.235121 0.409080 0.677060 Ti\n0.256243 0.573321 0.169630 Ti\n0.251569 0.111334 0.165307 Ti\n0.257069 0.273582 0.000518 Ti\n0.228069 0.901255 0.662427 Ti\n0.996806 0.469939 0.757167 O\n0.002718 0.003289 0.250760 O\n0.987570 0.322563 0.916986 O\n0.001613 0.176919 0.413207 O\n0.966962 0.821970 0.916294 O\n0.980149 0.673142 0.420531 O\n0.747528 0.073405 0.896308 O\n0.755043 0.431647 0.401177 O\n0.746936 0.247186 0.761674 O\n0.753391 0.565927 0.931274 O\n0.729251 0.743060 0.748954 O\n0.749601 0.936143 0.422736 O\n0.754676 0.897543 0.087508 O\n0.756572 0.249663 0.263558 O\n0.736461 0.598713 0.578835 O\n0.760389 0.757824 0.246999 O\n0.529055 0.821821 0.919208 O\n0.544265 0.682997 0.411356 O\n0.500817 0.328758 0.912601 O\n0.506153 0.176247 0.412367 O\n0.507325 0.002814 0.250958 O\n0.508352 0.493066 0.748600 O\n0.500163 0.996921 0.748817 O\n0.504974 0.501405 0.250115 O\n0.497285 0.824518 0.583944 O\n0.502653 0.674362 0.089869 O\n0.478368 0.313239 0.589496 O\n0.471878 0.181659 0.083101 O\n0.279692 0.554309 0.594286 O\n0.257779 0.068161 0.569508 O\n0.248772 0.104803 0.910998 O\n0.246834 0.236609 0.754584 O\n0.253696 0.258408 0.254848 O\n0.261029 0.402399 0.418851 O\n0.252409 0.435832 0.070060 O\n0.264439 0.752915 0.731730 O\n0.255731 0.749380 0.239934 O\n0.257343 0.929729 0.102806 O\n0.028401 0.325018 0.586678 O\n0.035221 0.179044 0.083893 O\n0.009019 0.675942 0.087778 O\n0.999917 0.846837 0.576780 O\n0.010146 0.502769 0.251274 O\n0.000321 0.994375 0.748964 O\n",
"nsites": 73,
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],
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"formula_full": "Ba4 Li6 Ti19 O44",
"formula_reduced": "Ba4Li6Ti19O44",
"formula_anonymous": "A4B6C19D44",
"energy": -631.9106374099999,
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{
"id": "mp-1228712",
"created_at": "2022-09-04T14:40:53.676805Z",
"structure_string": "Ba2 Fe1 P4 H1 O14\n1.0\n4.893255 0.056543 -0.698897\n-2.247615 6.930821 -2.511485\n-0.099319 -0.096635 8.975549\nBa Fe P H O\n2 1 4 1 14\ndirect\n0.382585 0.050203 0.766958 Ba\n0.607887 0.989253 0.244116 Ba\n0.493431 0.505261 0.499936 Fe\n0.916040 0.691606 0.867921 P\n0.104981 0.312450 0.129273 P\n0.963649 0.325363 0.642751 P\n0.032792 0.682439 0.359468 P\n0.737613 0.584235 0.038394 H\n0.860254 0.127266 0.649784 O\n0.117767 0.878383 0.344920 O\n0.936395 0.475068 0.813871 O\n0.053390 0.529466 0.189470 O\n0.728946 0.687705 0.998192 O\n0.300818 0.318301 0.017168 O\n0.208777 0.838199 0.948114 O\n0.807324 0.164112 0.051651 O\n0.749182 0.719807 0.725296 O\n0.237265 0.293489 0.290780 O\n0.760940 0.345524 0.505185 O\n0.246247 0.676759 0.501657 O\n0.277075 0.378470 0.634612 O\n0.722041 0.629239 0.373984 O\n",
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"formula_full": "Ba2 Fe1 P4 H1 O14",
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"spacegroup": 1
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{
"id": "mp-1105061",
"created_at": "2022-09-04T14:40:53.718167Z",
"structure_string": "Yb3 Ga8 Ir3\n1.0\n-2.119770 4.860288 6.298204\n2.119770 -4.860288 6.298204\n2.119770 4.860288 -6.298204\nYb Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Yb\n0.173766 0.173766 0.000000 Yb\n0.826234 0.826234 0.000000 Yb\n0.088991 0.378017 0.710975 Ga\n0.911009 0.621983 0.289025 Ga\n0.667042 0.378017 0.289025 Ga\n0.332958 0.621983 0.710975 Ga\n0.804192 0.168850 0.635341 Ga\n0.195808 0.831150 0.364659 Ga\n0.533509 0.168850 0.364659 Ga\n0.466491 0.831150 0.635341 Ga\n0.000000 0.500000 0.500000 Ir\n0.778261 0.000000 0.778261 Ir\n0.221739 0.000000 0.221739 Ir\n",
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"density": 10.578894390899967,
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"volume": 259.55384133844,
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"formula_full": "Yb3 Ga8 Ir3",
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"formula_anonymous": "A3B3C8",
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"spacegroup": 71
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{
"id": "mp-1104306",
"created_at": "2022-09-04T14:40:54.290545Z",
"structure_string": "Rb3 Se2 O8\n1.0\n7.852005 -3.091763 0.000000\n7.852005 3.091763 0.000000\n6.634609 0.000000 5.214877\nRb Se O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.796355 0.796355 0.796355 Rb\n0.203645 0.203645 0.203645 Rb\n0.590951 0.590951 0.590951 Se\n0.409049 0.409049 0.409049 Se\n0.283949 0.729353 0.283949 O\n0.283949 0.283949 0.729353 O\n0.729353 0.283949 0.283949 O\n0.716051 0.270647 0.716051 O\n0.716051 0.716051 0.270647 O\n0.270647 0.716051 0.716051 O\n0.664004 0.664004 0.664004 O\n0.335996 0.335996 0.335996 O\n",
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"volume": 253.1983248896409,
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"formula_full": "Rb3 Se2 O8",
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"energy": -70.17773926,
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{
"id": "mp-1226568",
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"structure_string": "Cr3 B12 Rh25\n1.0\n4.823520 0.000000 0.000000\n-0.000711 7.522123 0.000000\n-0.020910 -0.011337 12.984704\nCr B Rh\n3 12 25\ndirect\n0.009234 0.684694 0.774542 Cr\n0.012657 0.999135 0.459218 Cr\n0.008778 0.506069 0.954357 Cr\n0.726964 0.224992 0.405917 B\n0.725928 0.724061 0.906778 B\n0.724682 0.776302 0.405697 B\n0.726006 0.277256 0.906378 B\n0.734882 0.000560 0.187974 B\n0.726949 0.498599 0.686035 B\n0.236293 0.283635 0.093481 B\n0.234604 0.783844 0.595117 B\n0.235797 0.716089 0.093859 B\n0.236481 0.214535 0.593724 B\n0.236514 0.499743 0.310558 B\n0.237587 0.998218 0.809958 B\n0.498694 0.000426 0.333704 Rh\n0.500883 0.502992 0.832977 Rh\n0.005260 0.500123 0.164465 Rh\n0.007414 0.996755 0.667059 Rh\n0.837126 0.192471 0.059626 Rh\n0.832422 0.689565 0.565133 Rh\n0.834074 0.807352 0.061345 Rh\n0.834489 0.307605 0.560693 Rh\n0.837901 0.501947 0.376974 Rh\n0.836333 0.994489 0.874313 Rh\n0.326697 0.310608 0.438824 Rh\n0.315164 0.806246 0.935183 Rh\n0.325655 0.689341 0.439404 Rh\n0.325595 0.188148 0.936917 Rh\n0.336957 0.999324 0.121981 Rh\n0.323372 0.501674 0.625243 Rh\n0.487261 0.685192 0.226970 Rh\n0.489122 0.184243 0.727845 Rh\n0.487152 0.315826 0.226586 Rh\n0.502812 0.808507 0.729720 Rh\n0.501570 0.500033 0.038480 Rh\n0.502486 0.997803 0.540454 Rh\n0.984402 0.819451 0.277862 Rh\n0.986659 0.331501 0.777312 Rh\n0.985707 0.180648 0.277341 Rh\n",
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"formula_full": "Cr3 B12 Rh25",
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{
"id": "mp-1093586",
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"structure_string": "Hf2 V1 Tc1\n1.0\n-5.030832 5.307872 8.039274\n5.030832 -5.307872 8.039274\n5.030832 5.307872 -8.039274\nHf V Tc\n2 1 1\ndirect\n0.000000 0.276188 0.276188 Hf\n0.000000 0.723812 0.723812 Hf\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Tc\n",
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{
"id": "mp-1174872",
"created_at": "2022-09-04T14:40:43.457924Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.898515 0.000000 0.000000\n0.191412 5.922680 0.000000\n0.221587 2.925391 12.557190\nLi Mn Co O\n7 2 3 12\ndirect\n0.998417 0.178801 0.654480 Li\n0.500000 0.000000 0.500000 Li\n0.502422 0.333751 0.833598 Li\n0.000000 0.500000 0.000000 Li\n0.497578 0.666249 0.166402 Li\n0.001583 0.821199 0.345520 Li\n0.500000 0.500000 0.500000 Li\n0.995233 0.666578 0.658159 Mn\n0.004767 0.333422 0.341841 Mn\n0.509686 0.167879 0.167118 Co\n0.000000 0.000000 0.000000 Co\n0.490314 0.832121 0.832882 Co\n0.481651 0.888176 0.668689 O\n0.002900 0.744409 0.514032 O\n0.016428 0.066327 0.834550 O\n0.516478 0.234279 0.001862 O\n0.024038 0.396636 0.173634 O\n0.492144 0.554822 0.332099 O\n0.507856 0.445178 0.667901 O\n0.997100 0.255591 0.485968 O\n0.975962 0.603364 0.826366 O\n0.483522 0.765721 0.998138 O\n0.983572 0.933673 0.165450 O\n0.518349 0.111824 0.331311 O\n",
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{
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"structure_string": "V2 O1 F7\n1.0\n3.113594 -1.367865 -4.916610\n3.099152 5.115955 -0.193707\n3.130303 -5.112895 0.221698\nV O F\n2 1 7\ndirect\n0.960975 0.033133 0.572010 V\n0.477492 0.986322 0.008609 V\n0.785990 0.220466 0.934966 O\n0.737405 0.813226 0.575340 F\n0.284886 0.772767 0.986677 F\n0.227907 0.182292 0.454418 F\n0.291780 0.246665 0.023011 F\n0.723397 0.814613 0.022993 F\n0.791874 0.182592 0.465608 F\n0.217256 0.757367 0.464615 F\n",
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{
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"structure_string": "Mg12 Cr2 Sn2\n1.0\n5.039758 0.000000 0.000000\n0.000000 6.216287 0.000000\n0.000000 0.000000 11.003987\nMg Cr Sn\n12 2 2\ndirect\n0.500000 0.250445 0.416610 Mg\n0.500000 0.749555 0.416610 Mg\n0.000000 0.740605 0.083623 Mg\n0.000000 0.259395 0.083623 Mg\n0.000000 0.000000 0.335668 Mg\n0.000000 0.500000 0.329269 Mg\n0.500000 0.750445 0.916610 Mg\n0.500000 0.249555 0.916610 Mg\n0.000000 0.240605 0.583623 Mg\n0.000000 0.759395 0.583623 Mg\n0.000000 0.500000 0.835668 Mg\n0.000000 0.000000 0.829269 Mg\n0.500000 0.500000 0.166984 Cr\n0.500000 0.000000 0.666984 Cr\n0.500000 0.000000 0.167610 Sn\n0.500000 0.500000 0.667610 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cr",
"Sn"
],
"chemical_system": "Cr-Mg-Sn",
"density": 3.049379887390103,
"density_atomic": 0.046411881409854444,
"volume": 344.7393105809924,
"volume_molar": 12.975429086400586,
"formula_full": "Mg12 Cr2 Sn2",
"formula_reduced": "Mg6CrSn",
"formula_anonymous": "ABC6",
"energy": -45.29941441,
"energy_per_atom": -2.831213400625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.29941441,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.7922397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.332000Z",
"spacegroup": 38
},
{
"id": "mp-2333",
"created_at": "2022-09-04T14:40:43.490574Z",
"structure_string": "Nd1 Pd3\n1.0\n4.203913 0.000000 0.000000\n0.000000 4.203913 0.000000\n0.000000 0.000000 4.203913\nNd Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
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"elements": [
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],
"chemical_system": "Nd-Pd",
"density": 10.35951803350931,
"density_atomic": 0.0538392290217612,
"volume": 74.29526894568356,
"volume_molar": 11.185414184824081,
"formula_full": "Nd1 Pd3",
"formula_reduced": "NdPd3",
"formula_anonymous": "AB3",
"energy": -23.46182488,
"energy_per_atom": -5.86545622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.46182488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.370000Z",
"spacegroup": 221
},
{
"id": "mp-1061",
"created_at": "2022-09-04T14:40:43.496138Z",
"structure_string": "Pr2 Pt4\n1.0\n0.000000 3.920460 3.920460\n3.920460 0.000000 3.920460\n3.920460 3.920460 0.000000\nPr Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Pr\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pr",
"Pt"
],
"chemical_system": "Pr-Pt",
"density": 14.635056564269927,
"density_atomic": 0.049786336856746966,
"volume": 120.51499224102666,
"volume_molar": 12.09597078276284,
"formula_full": "Pr2 Pt4",
"formula_reduced": "PrPt2",
"formula_anonymous": "AB2",
"energy": -39.98181796,
"energy_per_atom": -6.6636363266666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.98181796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.130000Z",
"spacegroup": 227
}
]
}