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{
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"results": [
{
"id": "mp-570703",
"created_at": "2022-09-04T14:42:24.604231Z",
"structure_string": "Ca4 Al8 Cl32\n1.0\n-5.835307 5.835307 9.957796\n5.835307 -5.835307 9.957796\n5.835307 5.835307 -9.957796\nCa Al Cl\n4 8 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.599327 0.875000 0.224327 Al\n0.125000 0.849327 0.224327 Al\n0.125000 0.349327 0.724327 Al\n0.650673 0.375000 0.775673 Al\n0.625000 0.900673 0.775673 Al\n0.099327 0.875000 0.724327 Al\n0.150673 0.375000 0.275673 Al\n0.625000 0.400673 0.275673 Al\n0.567614 0.206135 0.198949 Cl\n0.118665 0.817614 0.861479 Cl\n0.742814 0.881335 0.698949 Cl\n0.254440 0.225118 0.218942 Cl\n0.754440 0.535498 0.029323 Cl\n0.785498 0.504440 0.529323 Cl\n0.182386 0.043865 0.301051 Cl\n0.956135 0.257186 0.138521 Cl\n0.507186 0.706135 0.638521 Cl\n0.274882 0.245560 0.781058 Cl\n0.006175 0.035498 0.781058 Cl\n0.995560 0.714502 0.470677 Cl\n0.964502 0.745560 0.970677 Cl\n0.131335 0.492814 0.198949 Cl\n0.242814 0.543865 0.861479 Cl\n0.618665 0.757186 0.301051 Cl\n0.743825 0.214502 0.718942 Cl\n0.293865 0.932386 0.801051 Cl\n0.456135 0.317614 0.698949 Cl\n0.007186 0.368665 0.801051 Cl\n0.285498 0.756175 0.281058 Cl\n0.464502 0.493825 0.218942 Cl\n0.631335 0.432386 0.638521 Cl\n0.682386 0.381335 0.138521 Cl\n0.243825 0.524882 0.529323 Cl\n0.495560 0.024882 0.281058 Cl\n0.067614 0.868665 0.361479 Cl\n0.475118 0.004440 0.718942 Cl\n0.506175 0.725118 0.970677 Cl\n0.975118 0.256175 0.470677 Cl\n0.793865 0.992814 0.361479 Cl\n0.774882 0.993825 0.029323 Cl\n",
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"volume": 1356.2839902030544,
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"formula_full": "Ca4 Al8 Cl32",
"formula_reduced": "Ca(AlCl4)2",
"formula_anonymous": "AB2C8",
"energy": -195.09482306,
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"updated_at": "2021-11-28T01:35:45.121000Z",
"spacegroup": 142
},
{
"id": "mp-1079113",
"created_at": "2022-09-04T14:42:24.607039Z",
"structure_string": "Ba2 Sr1 U1 O6\n1.0\n5.402079 -3.197256 0.000000\n5.402079 3.197256 0.000000\n3.509762 0.000000 5.204467\nBa Sr U O\n2 1 1 6\ndirect\n0.746595 0.746595 0.746595 Ba\n0.253405 0.253405 0.253405 Ba\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 U\n0.721309 0.347428 0.195707 O\n0.195707 0.721309 0.347428 O\n0.347428 0.195707 0.721309 O\n0.278691 0.652572 0.804293 O\n0.804293 0.278691 0.652572 O\n0.652572 0.804293 0.278691 O\n",
"nsites": 10,
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"elements": [
"Ba",
"Sr",
"U",
"O"
],
"chemical_system": "Ba-O-Sr-U",
"density": 6.431325128358864,
"density_atomic": 0.05562312737274798,
"volume": 179.7813332750399,
"volume_molar": 10.826684950027621,
"formula_full": "Ba2 Sr1 U1 O6",
"formula_reduced": "Ba2SrUO6",
"formula_anonymous": "ABC2D6",
"energy": -81.51247116,
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"updated_at": "2021-11-28T01:35:48.969000Z",
"spacegroup": 148
},
{
"id": "mp-1185590",
"created_at": "2022-09-04T14:42:24.609372Z",
"structure_string": "Mg149 I1\n1.0\n13.786166 -7.959450 0.000000\n0.000000 15.918902 0.000000\n-0.000000 -0.000000 15.601034\nMg I\n149 1\ndirect\n0.207051 0.001150 0.000000 Mg\n0.794100 0.001151 0.000000 Mg\n0.799297 0.200703 0.000000 Mg\n0.401406 0.200703 0.000000 Mg\n0.600501 0.201002 0.000000 Mg\n0.998850 0.205900 0.000000 Mg\n0.207051 0.205900 0.000000 Mg\n0.600501 0.399498 0.000000 Mg\n0.798998 0.399498 0.000000 Mg\n0.200160 0.400320 0.000000 Mg\n0.000484 0.402261 0.000000 Mg\n0.401777 0.402261 0.000000 Mg\n0.597738 0.598223 0.000000 Mg\n0.000484 0.598223 0.000000 Mg\n0.799297 0.598595 0.000000 Mg\n0.399487 0.600513 0.000000 Mg\n0.201026 0.600513 0.000000 Mg\n0.794100 0.792949 0.000000 Mg\n0.998850 0.792949 0.000000 Mg\n0.399487 0.798974 0.000000 Mg\n0.200160 0.799840 0.000000 Mg\n0.599680 0.799840 0.000000 Mg\n0.401777 0.999516 0.000000 Mg\n0.597738 0.999516 0.000000 Mg\n0.666667 0.333333 0.166108 Mg\n0.666850 0.133330 0.166232 Mg\n0.466481 0.133331 0.166232 Mg\n0.866670 0.333150 0.166232 Mg\n0.466481 0.333150 0.166232 Mg\n0.666850 0.533520 0.166232 Mg\n0.866670 0.533520 0.166232 Mg\n0.266691 0.533380 0.166473 Mg\n0.466619 0.733309 0.166473 Mg\n0.266691 0.733309 0.166473 Mg\n0.267135 0.333746 0.166766 Mg\n0.066610 0.333746 0.166766 Mg\n0.666254 0.732865 0.166766 Mg\n0.066610 0.732865 0.166766 Mg\n0.267135 0.933390 0.166766 Mg\n0.666254 0.933390 0.166766 Mg\n0.266006 0.133003 0.167043 Mg\n0.866998 0.133003 0.167043 Mg\n0.866998 0.733994 0.167043 Mg\n0.067059 0.533529 0.166953 Mg\n0.466471 0.533529 0.166953 Mg\n0.466471 0.932941 0.166953 Mg\n0.068315 0.136630 0.172442 Mg\n0.068315 0.931685 0.172442 Mg\n0.863369 0.931685 0.172442 Mg\n0.799961 0.200039 0.332773 Mg\n0.400079 0.200039 0.332773 Mg\n0.799961 0.599922 0.332773 Mg\n0.000000 0.000000 0.332897 Mg\n0.199845 0.399690 0.332841 Mg\n0.199845 0.800154 0.332841 Mg\n0.600309 0.800155 0.332841 Mg\n0.600201 0.200403 0.332898 Mg\n0.600201 0.399798 0.332898 Mg\n0.799597 0.399798 0.332898 Mg\n0.399876 0.600124 0.333127 Mg\n0.200249 0.600124 0.333127 Mg\n0.399876 0.799751 0.333127 Mg\n0.400324 0.000041 0.333571 Mg\n0.599718 0.000041 0.333571 Mg\n0.400324 0.400282 0.333571 Mg\n0.999959 0.400282 0.333571 Mg\n0.599718 0.599676 0.333571 Mg\n0.999959 0.599676 0.333571 Mg\n0.799327 0.000290 0.335050 Mg\n0.200962 0.000290 0.335050 Mg\n0.999710 0.200672 0.335050 Mg\n0.200962 0.200673 0.335050 Mg\n0.999710 0.799038 0.335050 Mg\n0.799327 0.799038 0.335050 Mg\n0.066564 0.133128 0.500000 Mg\n0.466636 0.133348 0.500000 Mg\n0.666712 0.133348 0.500000 Mg\n0.866347 0.133653 0.500000 Mg\n0.267304 0.133653 0.500000 Mg\n0.866652 0.333289 0.500000 Mg\n0.466636 0.333289 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266700 0.333906 0.500000 Mg\n0.067206 0.333906 0.500000 Mg\n0.866652 0.533364 0.500000 Mg\n0.666712 0.533364 0.500000 Mg\n0.066758 0.533379 0.500000 Mg\n0.466621 0.533379 0.500000 Mg\n0.266746 0.533493 0.500000 Mg\n0.866347 0.732695 0.500000 Mg\n0.666094 0.733300 0.500000 Mg\n0.067206 0.733300 0.500000 Mg\n0.466507 0.733254 0.500000 Mg\n0.266746 0.733254 0.500000 Mg\n0.666094 0.932794 0.500000 Mg\n0.266700 0.932794 0.500000 Mg\n0.466621 0.933242 0.500000 Mg\n0.866872 0.933436 0.500000 Mg\n0.066564 0.933436 0.500000 Mg\n0.799327 0.000290 0.664950 Mg\n0.200962 0.000290 0.664950 Mg\n0.999710 0.200672 0.664950 Mg\n0.200962 0.200673 0.664950 Mg\n0.999710 0.799038 0.664950 Mg\n0.799327 0.799038 0.664950 Mg\n0.400324 0.000041 0.666429 Mg\n0.599718 0.000041 0.666429 Mg\n0.400324 0.400282 0.666429 Mg\n0.999959 0.400282 0.666429 Mg\n0.599718 0.599676 0.666429 Mg\n0.999959 0.599676 0.666429 Mg\n0.399876 0.600124 0.666872 Mg\n0.200249 0.600124 0.666872 Mg\n0.399876 0.799751 0.666872 Mg\n0.600201 0.200403 0.667102 Mg\n0.600201 0.399798 0.667102 Mg\n0.799597 0.399798 0.667102 Mg\n0.199845 0.399690 0.667159 Mg\n0.199845 0.800154 0.667159 Mg\n0.600309 0.800155 0.667159 Mg\n0.000000 0.000000 0.667103 Mg\n0.799961 0.200039 0.667226 Mg\n0.400079 0.200039 0.667226 Mg\n0.799961 0.599922 0.667226 Mg\n0.068315 0.136630 0.827558 Mg\n0.068315 0.931685 0.827558 Mg\n0.863369 0.931685 0.827558 Mg\n0.067059 0.533529 0.833046 Mg\n0.466471 0.533529 0.833046 Mg\n0.466471 0.932941 0.833046 Mg\n0.266006 0.133003 0.832957 Mg\n0.866998 0.133003 0.832957 Mg\n0.866998 0.733994 0.832957 Mg\n0.267135 0.333746 0.833234 Mg\n0.066610 0.333746 0.833234 Mg\n0.666254 0.732865 0.833234 Mg\n0.066610 0.732865 0.833234 Mg\n0.267135 0.933390 0.833234 Mg\n0.666254 0.933390 0.833234 Mg\n0.266691 0.533380 0.833527 Mg\n0.466619 0.733309 0.833527 Mg\n0.266691 0.733309 0.833527 Mg\n0.666850 0.133330 0.833768 Mg\n0.466481 0.133331 0.833768 Mg\n0.866670 0.333150 0.833768 Mg\n0.466481 0.333150 0.833768 Mg\n0.666850 0.533520 0.833768 Mg\n0.866670 0.533520 0.833768 Mg\n0.666667 0.333333 0.833892 Mg\n0.000000 0.000000 0.000000 I\n",
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"elements": [
"Mg",
"I"
],
"chemical_system": "I-Mg",
"density": 1.8179384538556742,
"density_atomic": 0.043810808011128376,
"volume": 3423.812680238596,
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"formula_full": "Mg149 I1",
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"energy": -243.58182932,
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"updated_at": "2021-11-28T01:35:48.572000Z",
"spacegroup": 187
},
{
"id": "mp-10679",
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"structure_string": "Ba1\n1.0\n0.000000 3.175953 3.175953\n3.175953 0.000000 3.175953\n3.175953 3.175953 0.000000\nBa\n1\ndirect\n0.000000 0.000000 0.000000 Ba\n",
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"formula_full": "Ba1",
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{
"id": "mp-1097903",
"created_at": "2022-09-04T14:42:24.616817Z",
"structure_string": "Mn16 H8 O32\n1.0\n0.000928 -0.002319 6.065391\n10.191745 -0.000778 0.001502\n-0.001865 10.212481 -0.004283\nMn H O\n16 8 32\ndirect\n0.498435 0.648197 0.834255 Mn\n0.006404 0.647436 0.841251 Mn\n0.506106 0.160422 0.647105 Mn\n0.997646 0.167265 0.648076 Mn\n0.996980 0.833908 0.351626 Mn\n0.504582 0.840907 0.352488 Mn\n0.004862 0.352393 0.160564 Mn\n0.496194 0.350771 0.165671 Mn\n0.251694 0.148534 0.334419 Mn\n0.743385 0.147549 0.341135 Mn\n0.245369 0.658379 0.147646 Mn\n0.753277 0.665603 0.148025 Mn\n0.247605 0.340671 0.853325 Mn\n0.754833 0.334080 0.852732 Mn\n0.253889 0.852152 0.666037 Mn\n0.746182 0.852778 0.659190 Mn\n0.271504 0.634960 0.421771 H\n0.480204 0.130837 0.916755 H\n0.480568 0.862328 0.076807 H\n0.975417 0.081947 0.132924 H\n0.980973 0.919848 0.866718 H\n0.268825 0.365718 0.577644 H\n0.772282 0.578726 0.634914 H\n0.752599 0.422857 0.362837 H\n0.252218 0.334284 0.044206 O\n0.751062 0.334469 0.044621 O\n0.250619 0.956084 0.334534 O\n0.748929 0.959022 0.337661 O\n0.252156 0.044727 0.664193 O\n0.751144 0.042724 0.661923 O\n0.250685 0.662368 0.959013 O\n0.752807 0.665963 0.956121 O\n0.999427 0.835135 0.544003 O\n0.500809 0.838109 0.541101 O\n0.003012 0.459906 0.840978 O\n0.500741 0.455984 0.836966 O\n0.498505 0.542562 0.163733 O\n0.001356 0.540242 0.162654 O\n0.501867 0.162934 0.460060 O\n0.996885 0.167310 0.455835 O\n0.503462 0.159699 0.210508 O\n0.983703 0.149589 0.200489 O\n0.005575 0.788914 0.159949 O\n0.487516 0.798765 0.148065 O\n0.989191 0.851250 0.800207 O\n0.506122 0.840416 0.789474 O\n0.489134 0.198942 0.849876 O\n0.006887 0.210442 0.839942 O\n0.245814 0.659545 0.711130 O\n0.763953 0.648027 0.700863 O\n0.262194 0.300090 0.647402 O\n0.745908 0.290695 0.660123 O\n0.245871 0.341195 0.290318 O\n0.754598 0.352173 0.298338 O\n0.263330 0.699892 0.351740 O\n0.744662 0.710395 0.339962 O\n",
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"elements": [
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"H",
"O"
],
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"volume": 631.3039803578512,
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"formula_full": "Mn16 H8 O32",
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"updated_at": "2021-11-28T01:35:44.608000Z",
"spacegroup": 1
},
{
"id": "mp-1210695",
"created_at": "2022-09-04T14:42:24.621404Z",
"structure_string": "Mg6 Cu4 As6 O24\n1.0\n6.524421 6.031069 0.000000\n-6.524421 6.031069 0.000000\n0.000000 2.666072 6.280902\nMg Cu As O\n6 4 6 24\ndirect\n0.743354 0.256645 0.250000 Mg\n0.256645 0.743355 0.750000 Mg\n0.629309 0.944141 0.120517 Mg\n0.370691 0.055859 0.879483 Mg\n0.055859 0.370691 0.379483 Mg\n0.944141 0.629309 0.620517 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.497011 0.502989 0.250000 Cu\n0.502989 0.497011 0.750000 Cu\n0.350007 0.114437 0.376537 As\n0.649993 0.885563 0.623463 As\n0.885563 0.649993 0.123463 As\n0.114437 0.350007 0.876537 As\n0.286911 0.713089 0.250000 As\n0.713089 0.286911 0.750000 As\n0.251394 0.819402 0.021713 O\n0.748606 0.180598 0.978287 O\n0.180598 0.748606 0.478287 O\n0.819402 0.251394 0.521713 O\n0.495174 0.275669 0.314552 O\n0.504826 0.724331 0.685448 O\n0.724331 0.504826 0.185448 O\n0.275669 0.495174 0.814552 O\n0.828362 0.834193 0.111432 O\n0.171638 0.165807 0.888568 O\n0.165807 0.171638 0.388568 O\n0.834193 0.828362 0.611432 O\n0.666163 0.011448 0.377345 O\n0.333837 0.988552 0.622655 O\n0.988552 0.333837 0.122655 O\n0.011448 0.666163 0.877345 O\n0.404321 0.025434 0.179487 O\n0.595679 0.974566 0.820513 O\n0.974566 0.595679 0.320513 O\n0.025434 0.404321 0.679487 O\n0.488188 0.725979 0.235172 O\n0.511812 0.274021 0.764828 O\n0.274021 0.511812 0.264828 O\n0.725979 0.488188 0.735172 O\n",
"nsites": 40,
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"elements": [
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"O"
],
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"density": 4.143909336677096,
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"volume": 494.29735546153324,
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"formula_full": "Mg6 Cu4 As6 O24",
"formula_reduced": "Mg3Cu2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -254.75317346,
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"spacegroup": 15
},
{
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"energy_per_atom": -6.379444907435897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.79835139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.1195009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.582000Z",
"spacegroup": 191
}
]
}