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{
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{
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"formula_full": "Sr4 Co8 B4 P4 O28",
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{
"id": "mp-1078377",
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"structure_string": "Li2 Nb2 O6\n1.0\n5.080433 -2.642424 0.000000\n5.080433 2.642424 0.000000\n3.706062 0.000000 4.365583\nLi Nb O\n2 2 6\ndirect\n0.637810 0.637810 0.637810 Li\n0.362190 0.362190 0.362190 Li\n0.855609 0.855609 0.855609 Nb\n0.144391 0.144391 0.144391 Nb\n0.783916 0.045837 0.437851 O\n0.437851 0.783916 0.045837 O\n0.045837 0.437851 0.783916 O\n0.216084 0.954163 0.562149 O\n0.562149 0.216084 0.954163 O\n0.954163 0.562149 0.216084 O\n",
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{
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{
"id": "mp-1218330",
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"structure_string": "Sr1 Ca1 S2\n1.0\n4.174071 0.000000 0.000000\n0.000000 4.174071 0.000000\n0.000000 0.000000 5.900896\nSr Ca S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
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{
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{
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{
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{
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{
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"id": "mp-1210357",
"created_at": "2022-09-04T14:44:20.294123Z",
"structure_string": "Na10 Mn8 Si12 O36\n1.0\n7.503764 0.000000 0.000000\n0.000000 10.424151 0.000000\n0.000000 0.000000 10.458806\nNa Mn Si O\n10 8 12 36\ndirect\n0.249660 0.302542 0.000000 Na\n0.750340 0.802542 0.500000 Na\n0.272950 0.531317 0.264621 Na\n0.727050 0.031317 0.235379 Na\n0.727050 0.031317 0.764621 Na\n0.272950 0.531317 0.735379 Na\n0.231383 0.062558 0.261996 Na\n0.768617 0.562558 0.238004 Na\n0.768617 0.562558 0.761996 Na\n0.231383 0.062558 0.738004 Na\n0.490015 0.038806 0.000000 Mn\n0.509985 0.538806 0.500000 Mn\n0.745193 0.797707 0.000000 Mn\n0.254807 0.297708 0.500000 Mn\n0.229677 0.794770 0.000000 Mn\n0.770323 0.294770 0.500000 Mn\n0.004908 0.552575 0.000000 Mn\n0.995092 0.052575 0.500000 Mn\n0.995533 0.074741 0.000000 Si\n0.004467 0.574741 0.500000 Si\n0.030097 0.791776 0.274596 Si\n0.969903 0.291776 0.225404 Si\n0.969903 0.291776 0.774596 Si\n0.030097 0.791776 0.725404 Si\n0.533080 0.305146 0.226475 Si\n0.466920 0.805146 0.273525 Si\n0.466920 0.805146 0.726475 Si\n0.533080 0.305146 0.773525 Si\n0.503572 0.521210 0.000000 Si\n0.496428 0.021210 0.500000 Si\n0.465244 0.170773 0.164264 O\n0.534756 0.670773 0.335736 O\n0.534756 0.670773 0.664264 O\n0.465244 0.170773 0.835736 O\n0.316176 0.603279 0.000000 O\n0.683824 0.103279 0.500000 O\n0.801962 0.006202 0.000000 O\n0.198038 0.506202 0.500000 O\n0.751561 0.300595 0.247643 O\n0.248439 0.800595 0.252357 O\n0.248439 0.800595 0.747643 O\n0.751561 0.300595 0.752357 O\n0.041638 0.422986 0.160487 O\n0.958362 0.922986 0.339513 O\n0.958362 0.922986 0.660487 O\n0.041638 0.422986 0.839513 O\n0.183146 0.992676 0.000000 O\n0.816854 0.492676 0.500000 O\n0.040758 0.243221 0.365176 O\n0.959242 0.743221 0.134824 O\n0.959242 0.743221 0.865176 O\n0.040758 0.243221 0.634824 O\n0.459864 0.357778 0.363374 O\n0.540136 0.857778 0.136626 O\n0.540136 0.857778 0.863374 O\n0.459864 0.357778 0.636626 O\n0.697355 0.589533 0.000000 O\n0.302645 0.089533 0.500000 O\n0.011317 0.169676 0.127153 O\n0.988683 0.669676 0.372847 O\n0.988683 0.669676 0.627153 O\n0.011317 0.169676 0.872847 O\n0.488596 0.424301 0.125618 O\n0.511404 0.924301 0.374382 O\n0.511404 0.924301 0.625618 O\n0.488596 0.424301 0.874382 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Mn-Na-O-Si",
"density": 3.21192336703509,
"density_atomic": 0.08067555611512284,
"volume": 818.0916646650562,
"volume_molar": 7.464641150296495,
"formula_full": "Na10 Mn8 Si12 O36",
"formula_reduced": "Na5Mn4(SiO3)6",
"formula_anonymous": "A4B5C6D18",
"energy": -503.8696439,
"energy_per_atom": -7.634388543939394,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.7936439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.4003635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.771000Z",
"spacegroup": 31
},
{
"id": "mp-1105063",
"created_at": "2022-09-04T14:44:20.296514Z",
"structure_string": "Zr2 Fe8 P4\n1.0\n6.886986 0.000000 0.000000\n0.000000 6.886986 0.000000\n0.000000 0.000000 3.635021\nZr Fe P\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.586543 0.158149 0.500000 Fe\n0.413457 0.841851 0.500000 Fe\n0.086543 0.341851 0.000000 Fe\n0.913457 0.658149 0.000000 Fe\n0.158149 0.586543 0.500000 Fe\n0.841851 0.413457 0.500000 Fe\n0.341851 0.086543 0.000000 Fe\n0.658149 0.913457 0.000000 Fe\n0.717008 0.717008 0.500000 P\n0.282992 0.282992 0.500000 P\n0.217008 0.782992 0.000000 P\n0.782992 0.217008 0.000000 P\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"P"
],
"chemical_system": "Fe-P-Zr",
"density": 7.253342385450266,
"density_atomic": 0.08120124933693151,
"volume": 172.41114039895191,
"volume_molar": 7.416315400532936,
"formula_full": "Zr2 Fe8 P4",
"formula_reduced": "Zr(Fe2P)2",
"formula_anonymous": "AB2C4",
"energy": -116.2894307,
"energy_per_atom": -8.306387907142858,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -116.2894307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.7281518,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.857000Z",
"spacegroup": 136
}
]
}