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{
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{
"id": "mp-1079311",
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{
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{
"id": "mp-554526",
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"structure_string": "K2 Gd2 P8 O24\n1.0\n8.526200 0.000000 0.000000\n0.000000 7.358578 0.000000\n0.000000 0.216446 7.994818\nK Gd P O\n2 2 8 24\ndirect\n0.438304 0.268023 0.279235 K\n0.938304 0.731977 0.720765 K\n0.750473 0.237167 0.758727 Gd\n0.250473 0.762833 0.241273 Gd\n0.876338 0.564421 0.098256 P\n0.376338 0.435579 0.901744 P\n0.501308 0.615031 0.597343 P\n0.674054 0.902378 0.102923 P\n0.174054 0.097622 0.897077 P\n0.903373 0.003982 0.383716 P\n0.001308 0.384969 0.402657 P\n0.403373 0.996018 0.616284 P\n0.205839 0.026568 0.071972 O\n0.514754 0.823001 0.653732 O\n0.724509 0.692095 0.119831 O\n0.224509 0.307905 0.880169 O\n0.005705 0.837897 0.385014 O\n0.014754 0.176999 0.346268 O\n0.364533 0.539243 0.721724 O\n0.705839 0.973432 0.928028 O\n0.805571 0.032721 0.537110 O\n0.512335 0.913942 0.174137 O\n0.441484 0.608556 0.421452 O\n0.305571 0.967279 0.462890 O\n0.842709 0.432141 0.962952 O\n0.505705 0.162103 0.614986 O\n0.294066 0.986780 0.779784 O\n0.154074 0.474623 0.358960 O\n0.022171 0.676083 0.074794 O\n0.012335 0.086058 0.825863 O\n0.342709 0.567859 0.037048 O\n0.654074 0.525377 0.641040 O\n0.941484 0.391444 0.578548 O\n0.864533 0.460757 0.278276 O\n0.794066 0.013220 0.220216 O\n0.522171 0.323917 0.925206 O\n",
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{
"id": "mp-1395075",
"created_at": "2022-09-04T14:48:02.407996Z",
"structure_string": "Ca4 V4 O8\n1.0\n3.183270 0.000000 0.000000\n1.565382 8.651896 0.000000\n1.579243 0.491057 8.776150\nCa V O\n4 4 8\ndirect\n0.902106 0.261756 0.927479 Ca\n0.097894 0.738244 0.072521 Ca\n0.306043 0.081295 0.301808 Ca\n0.693957 0.918705 0.698192 Ca\n0.324351 0.599242 0.753279 V\n0.067286 0.255678 0.600309 V\n0.932714 0.744322 0.399691 V\n0.675649 0.400758 0.246721 V\n0.091192 0.552205 0.268571 O\n0.327807 0.782392 0.568938 O\n0.672193 0.217608 0.431062 O\n0.908808 0.447795 0.731429 O\n0.696923 0.732424 0.878688 O\n0.532133 0.165657 0.759013 O\n0.303077 0.267576 0.121312 O\n0.467867 0.834343 0.240987 O\n",
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"elements": [
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"formula_full": "Ca4 V4 O8",
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{
"id": "mp-1236283",
"created_at": "2022-09-04T14:48:02.835977Z",
"structure_string": "Li1 Co6 O2 F10\n1.0\n4.803460 0.023710 0.115287\n0.023671 4.761150 0.104722\n0.235695 0.213495 9.916168\nLi Co O F\n1 6 2 10\ndirect\n0.203647 0.225134 0.825659 Li\n0.969210 0.964173 0.022351 Co\n0.020462 0.021783 0.330811 Co\n0.977261 0.976371 0.648408 Co\n0.504151 0.502634 0.183352 Co\n0.577941 0.580941 0.859610 Co\n0.480163 0.479396 0.483874 Co\n0.317981 0.313437 0.319309 O\n0.683406 0.682333 0.028749 O\n0.199544 0.806632 0.173391 F\n0.194155 0.804554 0.828783 F\n0.192513 0.796696 0.494482 F\n0.285654 0.286303 0.995393 F\n0.275213 0.277144 0.647401 F\n0.682084 0.683688 0.665193 F\n0.708047 0.706213 0.333099 F\n0.809675 0.198470 0.173108 F\n0.802342 0.196430 0.827819 F\n0.797106 0.192112 0.494924 F\n",
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"formula_full": "Li1 Co6 O2 F10",
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{
"id": "mp-1219011",
"created_at": "2022-09-04T14:48:02.950200Z",
"structure_string": "Sm2 Ge2 Pt2\n1.0\n-4.406627 0.000000 0.000000\n-2.203314 -3.630895 3.944877\n2.203314 3.573781 3.890557\nSm Ge Pt\n2 2 2\ndirect\n0.763176 0.689118 0.215469 Sm\n0.236824 0.310882 0.784531 Sm\n0.065861 0.095876 0.227597 Ge\n0.934139 0.904124 0.772403 Ge\n0.540979 0.279400 0.361358 Pt\n0.459021 0.720600 0.638642 Pt\n",
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"formula_full": "Sm2 Ge2 Pt2",
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{
"id": "mp-1245496",
"created_at": "2022-09-04T14:48:03.053946Z",
"structure_string": "Mg6 Mo2 N8\n1.0\n5.336292 -0.000012 -0.006876\n1.797542 5.872143 0.000316\n1.659169 2.700813 5.357067\nMg Mo N\n6 2 8\ndirect\n0.240205 0.378776 0.622229 Mg\n0.759795 0.621224 0.377771 Mg\n0.748063 0.634143 0.862547 Mg\n0.251937 0.365857 0.137453 Mg\n0.265541 0.863319 0.146440 Mg\n0.734459 0.136681 0.853560 Mg\n0.759111 0.148114 0.316564 Mo\n0.240889 0.851886 0.683436 Mo\n0.000054 0.772290 0.498816 N\n0.999946 0.227710 0.501184 N\n0.521934 0.474106 0.262034 N\n0.478066 0.525894 0.737966 N\n0.475476 0.995109 0.748696 N\n0.524524 0.004891 0.251304 N\n0.011037 0.754263 0.986090 N\n0.988963 0.245737 0.013910 N\n",
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"formula_full": "Mg6 Mo2 N8",
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{
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"formula_full": "Mg1 Mn1 N2",
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{
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"formula_full": "Ca9 Sn3 S15",
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{
"id": "mp-1275173",
"created_at": "2022-09-04T14:48:03.187342Z",
"structure_string": "Li1 V2 Cr1 O6\n1.0\n-0.015238 -2.847216 4.214439\n2.406210 -1.530782 -4.198233\n3.042785 1.595568 4.223131\nLi V Cr O\n1 2 1 6\ndirect\n0.717983 0.282978 0.854206 Li\n0.005882 0.007487 0.010093 V\n0.505109 0.503817 0.492003 V\n0.196233 0.798980 0.407553 Cr\n0.276377 0.106630 0.217737 O\n0.904177 0.383625 0.211415 O\n0.619575 0.738034 0.211554 O\n0.366965 0.208771 0.707404 O\n0.132435 0.617438 0.696966 O\n0.774465 0.853040 0.692665 O\n",
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{
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"structure_string": "Rb3 Tm1 F6\n1.0\n-4.806807 -4.806807 0.000000\n-4.806807 0.000000 -4.806807\n0.000000 -4.806807 -4.806807\nRb Tm F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tm\n0.777337 0.777337 0.222663 F\n0.222663 0.222663 0.777337 F\n0.777337 0.222663 0.777337 F\n0.222663 0.777337 0.222663 F\n0.222663 0.777337 0.777337 F\n0.777337 0.222663 0.222663 F\n",
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{
"id": "mp-1042006",
"created_at": "2022-09-04T14:48:03.217517Z",
"structure_string": "Ca4 Mn4 P8 O28\n1.0\n-0.005692 0.000514 7.288973\n8.694615 6.224432 1.000937\n-3.811346 6.183301 0.636090\nCa Mn P O\n4 4 8 28\ndirect\n0.641572 0.506217 0.197598 Ca\n0.641569 0.006223 0.697640 Ca\n0.358429 0.493787 0.802402 Ca\n0.358424 0.993772 0.302358 Ca\n0.193125 0.692701 0.438545 Mn\n0.806901 0.307294 0.561466 Mn\n0.193052 0.192604 0.938435 Mn\n0.806958 0.807400 0.061562 Mn\n0.120400 0.414997 0.242477 P\n0.120423 0.915003 0.742459 P\n0.879597 0.585008 0.757521 P\n0.879576 0.084995 0.257542 P\n0.620519 0.226154 0.994075 P\n0.620560 0.726167 0.494056 P\n0.379482 0.773845 0.005929 P\n0.379441 0.273836 0.505939 P\n0.917880 0.408934 0.320869 O\n0.917900 0.908943 0.820837 O\n0.082119 0.591066 0.679130 O\n0.082100 0.091050 0.179164 O\n0.204504 0.533374 0.281030 O\n0.204481 0.033391 0.781047 O\n0.795492 0.466630 0.718969 O\n0.795513 0.966607 0.218957 O\n0.148131 0.382231 0.039776 O\n0.148172 0.882227 0.539769 O\n0.851863 0.617772 0.960222 O\n0.851824 0.117775 0.460231 O\n0.448857 0.636116 0.995825 O\n0.448867 0.136103 0.495829 O\n0.551140 0.363883 0.004176 O\n0.551119 0.863897 0.504158 O\n0.465976 0.136699 0.038523 O\n0.466061 0.636689 0.538509 O\n0.534030 0.863297 0.961481 O\n0.533944 0.363312 0.461491 O\n0.767671 0.203350 0.147112 O\n0.767647 0.703376 0.647094 O\n0.232340 0.796650 0.852883 O\n0.232350 0.296632 0.352904 O\n0.275543 0.804282 0.192934 O\n0.275534 0.304288 0.692952 O\n0.724452 0.195712 0.807069 O\n0.724466 0.695708 0.307047 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"P",
"O"
],
"chemical_system": "Ca-Mn-O-P",
"density": 3.163052223263403,
"density_atomic": 0.07790463063934554,
"volume": 564.7931276857619,
"volume_molar": 7.730144807282525,
"formula_full": "Ca4 Mn4 P8 O28",
"formula_reduced": "CaMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -353.63883666,
"energy_per_atom": -8.037246287727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.73083666,
"band_gap": 3.6233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.947000Z",
"spacegroup": 2
}
]
}