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{
"id": "mp-1097221",
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{
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},
{
"id": "mp-1041932",
"created_at": "2022-09-04T14:47:14.344924Z",
"structure_string": "Mg2 Co4 O8\n1.0\n-2.947976 2.947976 4.353004\n2.947976 -2.947976 4.353004\n2.947976 2.947976 -4.353004\nMg Co O\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.875000 0.625000 0.750000 Co\n0.875000 0.125000 0.250000 Co\n0.375000 0.125000 0.250000 Co\n0.875000 0.125000 0.750000 Co\n0.622395 0.368429 0.716764 O\n0.094369 0.377605 0.746035 O\n0.631571 0.348334 0.253966 O\n0.098334 0.344369 0.216764 O\n0.118429 0.901666 0.246035 O\n0.655631 0.872395 0.753965 O\n0.651666 0.905631 0.283236 O\n0.127605 0.881571 0.783236 O\n",
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"volume": 151.3202132393813,
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"formula_full": "Mg2 Co4 O8",
"formula_reduced": "Mg(CoO2)2",
"formula_anonymous": "AB2C4",
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{
"id": "mp-1183371",
"created_at": "2022-09-04T14:47:14.627858Z",
"structure_string": "Ba6 Pm2\n1.0\n4.259234 -7.377209 0.000000\n4.259234 7.377209 0.000000\n0.000000 0.000000 6.762767\nBa Pm\n6 2\ndirect\n0.827444 0.172556 0.750000 Ba\n0.345112 0.172556 0.750000 Ba\n0.827444 0.654888 0.750000 Ba\n0.172556 0.827444 0.250000 Ba\n0.654888 0.827444 0.250000 Ba\n0.172556 0.345112 0.250000 Ba\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n",
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"formula_full": "Ba6 Pm2",
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{
"id": "mp-1213913",
"created_at": "2022-09-04T14:47:14.628809Z",
"structure_string": "Ca1 Y4 Sb3 O14\n1.0\n6.465787 -3.770771 0.000000\n6.465787 3.770771 0.000000\n4.266718 0.000000 6.149816\nCa Y Sb O\n1 4 3 14\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.107456 0.107456 0.619216 O\n0.892544 0.892544 0.380784 O\n0.380784 0.892544 0.892544 O\n0.619216 0.107456 0.107456 O\n0.901560 0.321324 0.321324 O\n0.098440 0.678676 0.678676 O\n0.678676 0.678676 0.098440 O\n0.321324 0.321324 0.901560 O\n0.379336 0.379336 0.379336 O\n0.620664 0.620664 0.620664 O\n0.892544 0.380784 0.892544 O\n0.107456 0.619216 0.107456 O\n0.678676 0.098440 0.678676 O\n0.321324 0.901560 0.321324 O\n",
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"elements": [
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"density": 5.454183603747701,
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"volume": 299.8773537660799,
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"formula_full": "Ca1 Y4 Sb3 O14",
"formula_reduced": "CaY4Sb3O14",
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"energy": -175.763534,
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"updated_at": "2021-11-28T01:37:57.234000Z",
"spacegroup": 166
},
{
"id": "mp-1175286",
"created_at": "2022-09-04T14:47:14.089669Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n3.011831 0.000000 0.000000\n-0.872710 7.788170 0.000000\n-0.331689 -3.719525 9.452371\nLi Mn Co O\n7 4 1 12\ndirect\n0.167976 0.330091 0.903496 Li\n0.812549 0.662952 0.592938 Li\n0.495605 0.998405 0.251154 Li\n0.831379 0.664664 0.078297 Li\n0.514886 0.012343 0.748794 Li\n0.179500 0.339975 0.423965 Li\n0.649945 0.327980 0.673833 Li\n0.994807 0.993902 0.995702 Mn\n0.010640 0.013345 0.506473 Mn\n0.347674 0.670274 0.333145 Mn\n0.667792 0.331263 0.166240 Mn\n0.316767 0.651206 0.825678 Co\n0.616341 0.167701 0.966062 O\n0.266825 0.522297 0.643841 O\n0.956933 0.836411 0.302326 O\n0.283581 0.501379 0.136021 O\n0.938475 0.827545 0.799722 O\n0.547631 0.147777 0.465833 O\n0.726715 0.514043 0.870699 O\n0.460905 0.852335 0.529657 O\n0.043082 0.159821 0.198150 O\n0.381138 0.822421 0.022870 O\n0.069016 0.152994 0.695124 O\n0.719836 0.498874 0.369979 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.888942427160356,
"density_atomic": 0.10824415657910007,
"volume": 221.72097560261238,
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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{
"id": "mp-530214",
"created_at": "2022-09-04T14:47:14.386033Z",
"structure_string": "Fe16 Ni8 O32\n1.0\n3.012299 5.181121 0.000000\n-3.012299 5.181121 0.000000\n0.000000 3.599806 19.597655\nFe Ni O\n16 8 32\ndirect\n0.691398 0.691398 0.938400 Fe\n0.722213 0.217410 0.845828 Fe\n0.439195 0.439195 0.689430 Fe\n0.496468 0.496468 0.499200 Fe\n0.344595 0.344595 0.970001 Fe\n0.217410 0.722213 0.845828 Fe\n0.470449 0.966006 0.592715 Fe\n0.190242 0.190242 0.437166 Fe\n0.247538 0.247538 0.249769 Fe\n0.092822 0.092822 0.722267 Fe\n0.966006 0.470449 0.592715 Fe\n0.219180 0.719027 0.343068 Fe\n0.941097 0.941097 0.186345 Fe\n0.719027 0.219180 0.343068 Fe\n0.973250 0.469683 0.092620 Fe\n0.469683 0.973250 0.092620 Fe\n0.998756 0.998756 0.000607 Ni\n0.749286 0.749286 0.748381 Ni\n0.216884 0.216884 0.844997 Ni\n0.966992 0.966992 0.593390 Ni\n0.718891 0.718891 0.343273 Ni\n0.844504 0.844504 0.468597 Ni\n0.468879 0.468879 0.092423 Ni\n0.593972 0.593972 0.217107 Ni\n0.521316 0.056185 0.908180 O\n0.056185 0.521316 0.908180 O\n0.407555 0.407555 0.787430 O\n0.272432 0.800690 0.656362 O\n0.521371 0.521371 0.906767 O\n0.915649 0.915649 0.786566 O\n0.800690 0.272432 0.656362 O\n0.380786 0.912238 0.783546 O\n0.155081 0.155081 0.537435 O\n0.027917 0.027917 0.900293 O\n0.660504 0.660504 0.533534 O\n0.271827 0.271827 0.654854 O\n0.036781 0.546632 0.406063 O\n0.912238 0.380786 0.783546 O\n0.546632 0.036781 0.406063 O\n0.900298 0.900298 0.287421 O\n0.777650 0.777650 0.646125 O\n0.140786 0.657588 0.532672 O\n0.024910 0.024910 0.402686 O\n0.657588 0.140786 0.532672 O\n0.780619 0.296677 0.152470 O\n0.412335 0.412335 0.284921 O\n0.891002 0.401353 0.281671 O\n0.658685 0.658685 0.036142 O\n0.296677 0.780619 0.152470 O\n0.537707 0.537707 0.398952 O\n0.175008 0.175008 0.032502 O\n0.401353 0.891002 0.281671 O\n0.777951 0.777951 0.151290 O\n0.623323 0.167726 0.029975 O\n0.280678 0.280678 0.151388 O\n0.167726 0.623323 0.029975 O\n",
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"formula_full": "Fe16 Ni8 O32",
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{
"id": "mp-1187421",
"created_at": "2022-09-04T14:47:14.654843Z",
"structure_string": "Th1 Be1 O3\n1.0\n3.659297 0.000000 0.000000\n0.000000 3.659297 0.000000\n0.000000 0.000000 3.659297\nTh Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Th\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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"formula_full": "Th1 Be1 O3",
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{
"id": "mp-1031588",
"created_at": "2022-09-04T14:47:14.659790Z",
"structure_string": "Mg6 V1 Cr1 O8\n1.0\n8.806959 0.000000 0.000000\n0.000000 4.271217 0.000000\n0.000000 0.000000 4.271217\nMg V Cr O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246851 0.000000 0.500000 Mg\n0.753149 0.000000 0.500000 Mg\n0.246851 0.500000 0.000000 Mg\n0.753149 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 Cr\n0.243732 0.000000 0.000000 O\n0.756268 0.000000 0.000000 O\n0.251085 0.500000 0.500000 O\n0.748915 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Mg6 V1 Cr1 O8",
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"energy": -111.76191538,
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{
"id": "mp-1444833",
"created_at": "2022-09-04T14:47:14.660344Z",
"structure_string": "Li2 Mn2 P2 O8 F2\n1.0\n5.194551 0.000000 0.000000\n-0.747461 5.285149 0.000000\n-1.853613 -2.658148 6.648052\nLi Mn P O F\n2 2 2 8 2\ndirect\n0.729671 0.380582 0.189098 Li\n0.270329 0.619418 0.810902 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.681984 0.355337 0.762540 P\n0.318016 0.644663 0.237460 P\n0.694585 0.659025 0.659086 O\n0.305415 0.340975 0.340914 O\n0.635597 0.754536 0.082938 O\n0.250570 0.792034 0.385453 O\n0.364403 0.245464 0.917062 O\n0.749430 0.207966 0.614547 O\n0.875481 0.335662 0.882113 O\n0.124519 0.664338 0.117887 O\n0.858559 0.075801 0.263927 F\n0.141441 0.924199 0.736073 F\n",
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{
"id": "mp-1302458",
"created_at": "2022-09-04T14:47:14.666524Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n0.000165 -3.445254 4.872633\n2.983885 -5.168221 -0.000125\n9.073880 5.238789 0.050070\nLi Mn V O\n4 2 6 16\ndirect\n0.120552 0.939710 0.180908 Li\n0.120765 0.439604 0.681228 Li\n0.501680 0.749156 0.752441 Li\n0.501138 0.249451 0.251676 Li\n0.878505 0.060795 0.817775 Mn\n0.879178 0.560405 0.318702 Mn\n0.492314 0.505043 0.501243 V\n0.506954 0.004666 0.000944 V\n0.503813 0.991181 0.501251 V\n0.489299 0.506008 0.000955 V\n0.006232 0.002666 0.501239 V\n0.005656 0.488352 0.000959 V\n0.259383 0.870313 0.389030 O\n0.259334 0.370335 0.888955 O\n0.739402 0.630291 0.109128 O\n0.739068 0.130462 0.608654 O\n0.708191 0.661094 0.604492 O\n0.708056 0.131216 0.104544 O\n0.265584 0.630701 0.604488 O\n0.235742 0.160716 0.104545 O\n0.235187 0.103661 0.604483 O\n0.265256 0.603533 0.104539 O\n0.733792 0.401285 0.894815 O\n0.760078 0.900984 0.394466 O\n0.759793 0.838939 0.894817 O\n0.733431 0.365579 0.394468 O\n0.296119 0.864926 0.894806 O\n0.295501 0.338926 0.394461 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.804737591388371,
"density_atomic": 0.09174509457833853,
"volume": 305.1934289096143,
"volume_molar": 6.563992099716966,
"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -227.58593675000003,
"energy_per_atom": -8.128069169642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.05793675,
"band_gap": 1.7233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0003877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.837000Z",
"spacegroup": 161
},
{
"id": "mp-1096984",
"created_at": "2022-09-04T14:47:15.108700Z",
"structure_string": "H8 C4 O4\n1.0\n2.102128 -4.489018 0.000000\n2.102128 4.489018 0.000000\n0.000000 0.000000 7.337204\nH C O\n8 4 4\ndirect\n0.238088 0.400003 0.572966 H\n0.761912 0.599997 0.072966 H\n0.400003 0.238088 0.427034 H\n0.599997 0.761912 0.927034 H\n0.909565 0.447920 0.820945 H\n0.090435 0.552080 0.320945 H\n0.447920 0.909565 0.179055 H\n0.552080 0.090435 0.679055 H\n0.662081 0.337919 0.750000 C\n0.337919 0.662081 0.250000 C\n0.470408 0.470408 0.500000 C\n0.529592 0.529592 0.000000 C\n0.400594 0.249000 0.877156 O\n0.599406 0.751000 0.377156 O\n0.249000 0.400594 0.122844 O\n0.751000 0.599406 0.622844 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.4402410534718473,
"density_atomic": 0.11554439662366353,
"volume": 138.47491066237646,
"volume_molar": 5.211971273357849,
"formula_full": "H8 C4 O4",
"formula_reduced": "H2CO",
"formula_anonymous": "ABC2",
"energy": -95.26202407,
"energy_per_atom": -5.953876504375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.08202407,
"band_gap": 5.9519,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.365000Z",
"spacegroup": 20
}
]
}