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{
"id": "mp-864621",
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"structure_string": "Nd2 Ga6\n1.0\n3.230787 -5.595888 0.000000\n3.230787 5.595888 0.000000\n0.000000 0.000000 4.615685\nNd Ga\n2 6\ndirect\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.856680 0.143320 0.750000 Ga\n0.286641 0.143320 0.750000 Ga\n0.856680 0.713359 0.750000 Ga\n0.143320 0.856680 0.250000 Ga\n0.713359 0.856680 0.250000 Ga\n0.143320 0.286641 0.250000 Ga\n",
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{
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"structure_string": "Pr2 B8 Cl2 O16\n1.0\n5.674968 3.300323 0.000000\n-5.674968 3.300323 0.000000\n0.000000 2.686097 9.363426\nPr B Cl O\n2 8 2 16\ndirect\n0.799730 0.214339 0.502374 Pr\n0.214339 0.799730 0.002374 Pr\n0.865399 0.760886 0.577684 B\n0.760886 0.865399 0.077684 B\n0.639633 0.147986 0.150767 B\n0.147986 0.639633 0.650767 B\n0.241507 0.057490 0.627145 B\n0.057490 0.241507 0.127145 B\n0.504062 0.433947 0.064189 B\n0.433947 0.504062 0.564189 B\n0.044792 0.687185 0.306252 Cl\n0.687185 0.044792 0.806252 Cl\n0.332260 0.899258 0.594446 O\n0.899258 0.332260 0.094446 O\n0.445971 0.303309 0.559467 O\n0.303309 0.445971 0.059467 O\n0.027274 0.999913 0.569224 O\n0.999913 0.027274 0.069224 O\n0.722565 0.647226 0.049887 O\n0.647226 0.722565 0.549887 O\n0.488254 0.214724 0.082364 O\n0.214724 0.488254 0.582364 O\n0.910058 0.581467 0.619201 O\n0.581467 0.910058 0.119201 O\n0.186501 0.000780 0.782306 O\n0.000780 0.186501 0.282306 O\n0.607278 0.140205 0.301494 O\n0.140205 0.607278 0.801494 O\n",
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"formula_full": "Pr2 B8 Cl2 O16",
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"updated_at": "2021-11-28T01:37:52.099000Z",
"spacegroup": 9
},
{
"id": "mp-1055899",
"created_at": "2022-09-04T14:47:14.288230Z",
"structure_string": "Nb1 In1 Ni1\n1.0\n3.997766 0.161809 4.326202\n1.529710 3.666319 4.351414\n1.381748 0.932731 5.658716\nNb In Ni\n1 1 1\ndirect\n0.273227 0.272847 0.251575 Nb\n0.571374 0.570098 0.248934 In\n0.905397 0.907055 0.249491 Ni\n",
"nsites": 3,
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"density": 8.752848311879973,
"density_atomic": 0.05935514281736601,
"volume": 50.543219299983996,
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"formula_full": "Nb1 In1 Ni1",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:53.700000Z",
"spacegroup": 107
},
{
"id": "mp-1087492",
"created_at": "2022-09-04T14:47:14.293028Z",
"structure_string": "Li4 Zn2 Si2\n1.0\n2.158867 -3.739267 0.000000\n2.158867 3.739267 0.000000\n0.000000 0.000000 7.650487\nLi Zn Si\n4 2 2\ndirect\n0.000000 0.000000 0.735911 Li\n0.000000 0.000000 0.264089 Li\n0.666667 0.333333 0.421333 Li\n0.333333 0.666667 0.578667 Li\n0.666667 0.333333 0.094561 Zn\n0.333333 0.666667 0.905439 Zn\n0.666667 0.333333 0.763023 Si\n0.333333 0.666667 0.236977 Si\n",
"nsites": 8,
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"elements": [
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"density": 2.887067215710381,
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"volume": 123.51833868952879,
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"formula_full": "Li4 Zn2 Si2",
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"updated_at": "2021-11-28T01:37:58.207000Z",
"spacegroup": 164
},
{
"id": "mp-753321",
"created_at": "2022-09-04T14:47:14.318131Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-5.689468 0.000494 -0.000138\n-2.844217 -4.186300 6.296010\n-2.844948 4.187314 6.296359\nLi Fe P O\n4 4 4 16\ndirect\n0.500004 0.999985 0.000000 Li\n0.000002 0.500001 0.499989 Li\n0.250001 0.249992 0.250003 Li\n0.750007 0.749995 0.749985 Li\n0.374958 0.443069 0.807004 Fe\n0.124987 0.056976 0.693070 Fe\n0.874992 0.943038 0.306935 Fe\n0.625023 0.556950 0.193044 Fe\n0.125023 0.728969 0.021062 P\n0.624997 0.228989 0.521061 P\n0.374978 0.771024 0.478950 P\n0.875005 0.271017 0.978928 P\n0.654747 0.159071 0.090879 O\n0.154709 0.659060 0.590915 O\n0.404790 0.340906 0.409125 O\n0.904792 0.840920 0.909096 O\n0.095223 0.159086 0.090869 O\n0.595211 0.659081 0.590900 O\n0.845244 0.340928 0.409111 O\n0.345304 0.840931 0.909087 O\n0.224260 0.520026 0.031437 O\n0.724246 0.020067 0.531420 O\n0.025674 0.718685 0.229969 O\n0.525691 0.218658 0.729941 O\n0.474319 0.781318 0.270040 O\n0.974322 0.281348 0.770028 O\n0.275737 0.979954 0.468579 O\n0.775752 0.479955 0.968572 O\n",
"nsites": 28,
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],
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"density": 3.4932681714461458,
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"volume": 299.96238454983654,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -209.70365064,
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"spacegroup": 63
},
{
"id": "mp-1097221",
"created_at": "2022-09-04T14:47:14.321079Z",
"structure_string": "Y2 Mg1 Hg1\n1.0\n-6.147972 6.377526 10.018809\n6.147972 -6.377526 10.018809\n6.147972 6.377526 -10.018809\nY Mg Hg\n2 1 1\ndirect\n0.264053 0.000000 0.264053 Y\n0.735947 0.000000 0.735947 Y\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Hg\n",
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"formula_full": "Y2 Mg1 Hg1",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"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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"formula_full": "Mg2 Co4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 88
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{
"id": "mp-1095106",
"created_at": "2022-09-04T14:47:14.384724Z",
"structure_string": "Gd2 Cu4 Sn4\n1.0\n4.403403 0.000000 0.000000\n0.000000 4.403403 0.000000\n0.000000 0.000000 10.586085\nGd Cu Sn\n2 4 4\ndirect\n0.000000 0.500000 0.236847 Gd\n0.500000 0.000000 0.763153 Gd\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.636093 Cu\n0.500000 0.000000 0.363907 Cu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.872225 Sn\n0.500000 0.000000 0.127775 Sn\n",
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"formula_full": "Gd2 Cu4 Sn4",
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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-1223458",
"created_at": "2022-09-04T14:47:14.542259Z",
"structure_string": "K1 Ba1 Y1 B2 O6\n1.0\n-2.736902 -4.740589 0.000047\n2.737020 -4.740658 0.000000\n-0.000011 -3.160444 6.056985\nK Ba Y B O\n1 1 1 2 6\ndirect\n0.780247 0.780306 0.659141 K\n0.207713 0.207727 0.376834 Ba\n0.002083 0.002065 0.993787 Y\n0.413276 0.413286 0.760152 B\n0.589851 0.589825 0.230499 B\n0.707021 0.265963 0.761053 O\n0.265947 0.265979 0.761045 O\n0.265947 0.707028 0.761045 O\n0.296078 0.735892 0.232137 O\n0.735918 0.735879 0.232154 O\n0.735918 0.296050 0.232154 O\n",
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{
"id": "mp-1213778",
"created_at": "2022-09-04T14:47:14.269549Z",
"structure_string": "Ce4 Mn4 B16\n1.0\n0.000000 0.000000 3.504530\n5.941008 0.000000 0.000000\n0.000000 11.495681 0.000000\nCe Mn B\n4 4 16\ndirect\n0.500000 0.374727 0.150357 Ce\n0.500000 0.625273 0.849643 Ce\n0.500000 0.125273 0.650357 Ce\n0.500000 0.874727 0.349643 Ce\n0.500000 0.371056 0.414190 Mn\n0.500000 0.628944 0.585810 Mn\n0.500000 0.128944 0.914190 Mn\n0.500000 0.871056 0.085810 Mn\n0.000000 0.111264 0.045480 B\n0.000000 0.888736 0.954520 B\n0.000000 0.388736 0.545480 B\n0.000000 0.611264 0.454520 B\n0.000000 0.140798 0.466981 B\n0.000000 0.859202 0.533019 B\n0.000000 0.359202 0.966981 B\n0.000000 0.640798 0.033019 B\n0.000000 0.024440 0.189153 B\n0.000000 0.975560 0.810847 B\n0.000000 0.475560 0.689153 B\n0.000000 0.524440 0.310847 B\n0.000000 0.220995 0.316971 B\n0.000000 0.779005 0.683029 B\n0.000000 0.279005 0.816971 B\n0.000000 0.720995 0.183029 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Mn",
"B"
],
"chemical_system": "B-Ce-Mn",
"density": 6.613097795227574,
"density_atomic": 0.10027360265486551,
"volume": 239.3451453280906,
"volume_molar": 6.005708980785075,
"formula_full": "Ce4 Mn4 B16",
"formula_reduced": "CeMnB4",
"formula_anonymous": "ABC4",
"energy": -181.37297483,
"energy_per_atom": -7.557207284583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.37297483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8777059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.428000Z",
"spacegroup": 55
},
{
"id": "mp-1099310",
"created_at": "2022-09-04T14:47:14.270640Z",
"structure_string": "Li1 Mg6 W1\n1.0\n3.168993 -5.219368 0.000000\n3.168993 5.219368 0.000000\n0.000000 0.000000 4.849277\nLi Mg W\n1 6 1\ndirect\n0.664391 0.335609 0.000000 Li\n0.662726 0.829641 0.000000 Mg\n0.170359 0.337274 0.000000 Mg\n0.852581 0.669995 0.500000 Mg\n0.330005 0.147419 0.500000 Mg\n0.831529 0.168471 0.500000 Mg\n0.324590 0.675410 0.500000 Mg\n0.163824 0.836176 0.000000 W\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Mg",
"W"
],
"chemical_system": "Li-Mg-W",
"density": 3.4844257524564,
"density_atomic": 0.04987050894073664,
"volume": 160.41544732392362,
"volume_molar": 12.075555048287917,
"formula_full": "Li1 Mg6 W1",
"formula_reduced": "LiMg6W",
"formula_anonymous": "ABC6",
"energy": -21.92770142,
"energy_per_atom": -2.7409626775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.92770142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2551495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.122000Z",
"spacegroup": 38
}
]
}