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{
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{
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"structure_string": "Li4 Fe2 P4 O16\n1.0\n2.364456 4.550892 0.000000\n-2.364456 4.550892 0.000000\n0.000000 2.004773 13.831671\nLi Fe P O\n4 2 4 16\ndirect\n0.679538 0.642062 0.339075 Li\n0.642062 0.679538 0.839075 Li\n0.960538 0.027155 0.744139 Li\n0.027155 0.960538 0.244139 Li\n0.021890 0.991287 0.508960 Fe\n0.991287 0.021890 0.008960 Fe\n0.670465 0.651258 0.116659 P\n0.651258 0.670465 0.616659 P\n0.350413 0.331959 0.386048 P\n0.331959 0.350413 0.886048 P\n0.842962 0.277979 0.126274 O\n0.783441 0.439811 0.534384 O\n0.793029 0.495839 0.712570 O\n0.938705 0.706875 0.087577 O\n0.706875 0.938705 0.587577 O\n0.495839 0.793029 0.212570 O\n0.439811 0.783441 0.034384 O\n0.705803 0.210037 0.362236 O\n0.277979 0.842962 0.626274 O\n0.558167 0.228183 0.969045 O\n0.533407 0.124786 0.804394 O\n0.334385 0.037125 0.416411 O\n0.037125 0.334385 0.916411 O\n0.124786 0.533407 0.304394 O\n0.228183 0.558167 0.469045 O\n0.210037 0.705803 0.862236 O\n",
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{
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{
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"structure_string": "Eu2 Pt1 Au1\n1.0\n0.000000 3.690372 3.690372\n3.690372 0.000000 3.690372\n3.690372 3.690372 0.000000\nEu Pt Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-1038840",
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"structure_string": "Ca4 Mg2\n1.0\n1.875340 -9.292453 0.000000\n1.875340 9.292453 0.000000\n0.000000 0.000000 5.988203\nCa Mg\n4 2\ndirect\n0.445678 0.554322 0.250000 Ca\n0.771061 0.228939 0.250000 Ca\n0.228939 0.771061 0.750000 Ca\n0.554322 0.445678 0.750000 Ca\n0.110687 0.889313 0.250000 Mg\n0.889313 0.110687 0.750000 Mg\n",
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{
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"structure_string": "Nb6 Ni7\n1.0\n8.945024 -2.446440 0.000000\n8.945024 2.446440 0.000000\n8.275928 0.000000 4.184199\nNb Ni\n6 7\ndirect\n0.831361 0.831361 0.831361 Nb\n0.168639 0.168639 0.168639 Nb\n0.655464 0.655464 0.655464 Nb\n0.344536 0.344536 0.344536 Nb\n0.549297 0.549297 0.549297 Nb\n0.450703 0.450703 0.450703 Nb\n0.000000 0.000000 0.000000 Ni\n0.408847 0.909444 0.909444 Ni\n0.909444 0.909444 0.408847 Ni\n0.909444 0.408847 0.909444 Ni\n0.591153 0.090556 0.090556 Ni\n0.090556 0.090556 0.591153 Ni\n0.090556 0.591153 0.090556 Ni\n",
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{
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"structure_string": "Sm2 Cr2 Ge6\n1.0\n3.066670 -5.311629 0.000000\n3.066670 5.311629 0.000000\n0.000000 0.000000 5.713972\nSm Cr Ge\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Sm\n0.333333 0.666667 0.750000 Sm\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.192391 0.384783 0.250000 Ge\n0.807609 0.192391 0.750000 Ge\n0.384783 0.192391 0.750000 Ge\n0.615217 0.807609 0.250000 Ge\n0.192391 0.807609 0.250000 Ge\n0.807609 0.615217 0.750000 Ge\n",
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{
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{
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{
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"structure_string": "Na8 Co4 P8 O28\n1.0\n-3.878364 -7.058044 3.258639\n-4.167754 7.012203 6.530923\n-8.047620 -0.052555 -3.263145\nNa Co P O\n8 4 8 28\ndirect\n0.491900 0.749936 0.991563 Na\n0.992328 0.250615 0.492149 Na\n0.242953 0.999853 0.242915 Na\n0.741992 0.499802 0.743023 Na\n0.008244 0.749395 0.508495 Na\n0.507500 0.249994 0.007812 Na\n0.257981 0.500151 0.256954 Na\n0.757029 0.000150 0.757134 Na\n0.750035 0.250843 0.249661 Co\n0.500093 0.500155 0.499941 Co\n0.250022 0.749320 0.750263 Co\n0.999938 0.999893 0.000035 Co\n0.073019 0.718539 0.133556 P\n0.572767 0.219912 0.633281 P\n0.133141 0.281055 0.072982 P\n0.633655 0.780708 0.572743 P\n0.427545 0.780327 0.366544 P\n0.926688 0.281222 0.866586 P\n0.366677 0.219515 0.426846 P\n0.866553 0.718739 0.927418 P\n0.909429 0.659828 0.090683 O\n0.409859 0.160300 0.589934 O\n0.089949 0.340030 0.909938 O\n0.590768 0.839829 0.409442 O\n0.431341 0.860804 0.207570 O\n0.931574 0.361872 0.707272 O\n0.207215 0.139059 0.431422 O\n0.707189 0.638306 0.931818 O\n0.068482 0.638012 0.292799 O\n0.568634 0.139330 0.792357 O\n0.292659 0.361468 0.068228 O\n0.792953 0.861170 0.568494 O\n0.220159 0.706073 0.989644 O\n0.720214 0.208183 0.489471 O\n0.989724 0.293632 0.220296 O\n0.489824 0.792565 0.720135 O\n0.644413 0.634346 0.565518 O\n0.143561 0.134569 0.065787 O\n0.067281 0.865026 0.143395 O\n0.564469 0.365981 0.645008 O\n0.280070 0.791553 0.510716 O\n0.779599 0.294127 0.010207 O\n0.510133 0.206928 0.279587 O\n0.010293 0.706845 0.779977 O\n0.856109 0.865255 0.934421 O\n0.355831 0.365818 0.434333 O\n0.435343 0.634138 0.355161 O\n0.932865 0.134829 0.856485 O\n",
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{
"id": "mp-26394",
"created_at": "2022-09-04T14:40:41.744652Z",
"structure_string": "Mn16 P12 O48\n1.0\n6.319502 0.000000 0.000000\n0.000000 9.998644 0.000000\n0.000000 0.000000 15.219651\nMn P O\n16 12 48\ndirect\n0.855087 0.566152 0.381658 Mn\n0.855087 0.566152 0.118342 Mn\n0.833905 0.159917 0.397015 Mn\n0.833905 0.159917 0.102985 Mn\n0.666095 0.659917 0.897015 Mn\n0.666095 0.659917 0.602985 Mn\n0.644913 0.066152 0.881658 Mn\n0.644913 0.066152 0.618342 Mn\n0.355087 0.933848 0.381658 Mn\n0.355087 0.933848 0.118342 Mn\n0.333905 0.340083 0.397015 Mn\n0.333905 0.340083 0.102985 Mn\n0.166095 0.840083 0.897015 Mn\n0.166095 0.840083 0.602985 Mn\n0.144913 0.433848 0.881658 Mn\n0.144913 0.433848 0.618342 Mn\n0.012381 0.402615 0.250000 P\n0.147764 0.135014 0.567196 P\n0.147764 0.135014 0.932804 P\n0.352236 0.635014 0.067196 P\n0.352236 0.635014 0.432804 P\n0.487619 0.902615 0.750000 P\n0.512381 0.097385 0.250000 P\n0.647764 0.364986 0.567196 P\n0.647764 0.364986 0.932804 P\n0.852236 0.864986 0.067196 P\n0.852236 0.864986 0.432804 P\n0.987619 0.597385 0.750000 P\n0.895523 0.789206 0.521133 O\n0.895523 0.789206 0.978867 O\n0.909593 0.354000 0.162351 O\n0.836308 0.467274 0.940179 O\n0.836308 0.467274 0.559821 O\n0.803497 0.759343 0.362918 O\n0.803497 0.759343 0.137082 O\n0.748487 0.627214 0.750000 O\n0.751513 0.127214 0.250000 O\n0.696503 0.259343 0.862918 O\n0.696503 0.259343 0.637082 O\n0.663692 0.967274 0.440179 O\n0.961463 0.040191 0.906788 O\n0.961463 0.040191 0.593212 O\n0.960695 0.555388 0.250000 O\n0.909593 0.354000 0.337649 O\n0.038537 0.959809 0.093212 O\n0.038537 0.959809 0.406788 O\n0.039305 0.444612 0.750000 O\n0.090407 0.646000 0.662351 O\n0.090407 0.646000 0.837649 O\n0.104477 0.210794 0.021133 O\n0.104477 0.210794 0.478867 O\n0.163692 0.532726 0.059821 O\n0.163692 0.532726 0.440179 O\n0.196503 0.240657 0.637082 O\n0.196503 0.240657 0.862918 O\n0.251513 0.372786 0.250000 O\n0.248487 0.872786 0.750000 O\n0.663692 0.967274 0.059821 O\n0.303497 0.740657 0.362918 O\n0.336308 0.032726 0.559821 O\n0.336308 0.032726 0.940179 O\n0.395523 0.710794 0.521133 O\n0.395523 0.710794 0.978867 O\n0.409593 0.146000 0.162351 O\n0.409593 0.146000 0.337649 O\n0.460695 0.944612 0.250000 O\n0.461463 0.459809 0.593212 O\n0.461463 0.459809 0.906788 O\n0.538537 0.540191 0.093212 O\n0.538537 0.540191 0.406788 O\n0.539305 0.055388 0.750000 O\n0.590407 0.854000 0.662351 O\n0.590407 0.854000 0.837649 O\n0.604477 0.289206 0.021133 O\n0.604477 0.289206 0.478867 O\n0.303497 0.740657 0.137082 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.4856574852371423,
"density_atomic": 0.079028718052951,
"volume": 961.6757284241698,
"volume_molar": 7.620192897428795,
"formula_full": "Mn16 P12 O48",
"formula_reduced": "Mn4(PO4)3",
"formula_anonymous": "A3B4C12",
"energy": -635.37406368,
"energy_per_atom": -8.360185048421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.71006368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.9986362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.333000Z",
"spacegroup": 62
}
]
}