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{
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{
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{
"id": "mp-1247251",
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"structure_string": "Ba8 Mo4 N12\n1.0\n6.678199 -0.023326 0.093137\n-10.548711 5.465571 0.000000\n-0.188714 -0.364223 13.384924\nBa Mo N\n8 4 12\ndirect\n0.499706 0.062165 0.864758 Ba\n0.500294 0.562460 0.635242 Ba\n0.500294 0.937835 0.135242 Ba\n0.499706 0.437540 0.364758 Ba\n0.501191 0.859407 0.585553 Ba\n0.498809 0.358216 0.914447 Ba\n0.498809 0.140593 0.414447 Ba\n0.501191 0.641784 0.085553 Ba\n0.500697 0.240628 0.662147 Mo\n0.499303 0.739931 0.837853 Mo\n0.499303 0.759372 0.337853 Mo\n0.500697 0.260069 0.162147 Mo\n0.000000 0.518650 0.750000 N\n0.000000 0.481350 0.250000 N\n0.504677 0.091547 0.624939 N\n0.495323 0.586870 0.875061 N\n0.495323 0.908453 0.375061 N\n0.504677 0.413130 0.124939 N\n0.497886 0.159056 0.052212 N\n0.502114 0.661170 0.447788 N\n0.502114 0.840944 0.947788 N\n0.497886 0.338830 0.552212 N\n0.000000 0.016921 0.750000 N\n0.000000 0.983079 0.250000 N\n",
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{
"id": "mp-559281",
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"structure_string": "Na12 Cr8 P12 S48\n1.0\n11.442420 0.000000 0.000000\n0.000000 9.857161 0.000000\n0.000000 8.483963 17.514718\nNa Cr P S\n12 8 12 48\ndirect\n0.124279 0.201173 0.795001 Na\n0.875721 0.798827 0.204999 Na\n0.375721 0.201173 0.295001 Na\n0.082856 0.312964 0.146644 Na\n0.624279 0.798827 0.704999 Na\n0.082631 0.288930 0.449951 Na\n0.582631 0.711070 0.050049 Na\n0.417369 0.288930 0.949951 Na\n0.917144 0.687036 0.853356 Na\n0.917369 0.711070 0.550049 Na\n0.582856 0.687036 0.353356 Na\n0.417144 0.312964 0.646644 Na\n0.732208 0.215916 0.211680 Cr\n0.220288 0.796706 0.100232 Cr\n0.232208 0.784084 0.288320 Cr\n0.767792 0.215916 0.711680 Cr\n0.279712 0.796706 0.600232 Cr\n0.267792 0.784084 0.788320 Cr\n0.720288 0.203294 0.399768 Cr\n0.779712 0.203294 0.899768 Cr\n0.865973 0.472041 0.749125 P\n0.738628 0.218532 0.554174 P\n0.184225 0.058302 0.636547 P\n0.634027 0.472041 0.249125 P\n0.684225 0.941698 0.863453 P\n0.315775 0.058302 0.136547 P\n0.134027 0.527959 0.250875 P\n0.761372 0.218532 0.054174 P\n0.815775 0.941698 0.363453 P\n0.261372 0.781468 0.445826 P\n0.238628 0.781468 0.945826 P\n0.365973 0.527959 0.750875 P\n0.553901 0.374173 0.354719 S\n0.107504 0.959330 0.743342 S\n0.637713 0.698533 0.202502 S\n0.199562 0.630191 0.725823 S\n0.323760 0.655336 0.046831 S\n0.350412 0.952481 0.662988 S\n0.190754 0.282564 0.590244 S\n0.176240 0.655336 0.546831 S\n0.053901 0.625827 0.145281 S\n0.823760 0.344664 0.453169 S\n0.435145 0.612386 0.821941 S\n0.564855 0.387614 0.178059 S\n0.607504 0.040670 0.756658 S\n0.649588 0.047519 0.337012 S\n0.446099 0.625827 0.645281 S\n0.362287 0.301467 0.797498 S\n0.149588 0.952481 0.162988 S\n0.300438 0.630191 0.225823 S\n0.892496 0.040670 0.256658 S\n0.137713 0.301467 0.297498 S\n0.676240 0.344664 0.953169 S\n0.064855 0.612386 0.321941 S\n0.392496 0.959330 0.243342 S\n0.946099 0.374173 0.854719 S\n0.880727 0.027419 0.434547 S\n0.840170 0.356402 0.095715 S\n0.800438 0.369809 0.274177 S\n0.380727 0.972581 0.065453 S\n0.126165 0.908293 0.976109 S\n0.699562 0.369809 0.774177 S\n0.340170 0.643598 0.404285 S\n0.850412 0.047519 0.837012 S\n0.659830 0.356402 0.595715 S\n0.690754 0.717436 0.909756 S\n0.809246 0.717436 0.409756 S\n0.862287 0.698533 0.702502 S\n0.309246 0.282564 0.090244 S\n0.149557 0.906160 0.359314 S\n0.873835 0.091707 0.023891 S\n0.119273 0.972581 0.565453 S\n0.373835 0.908293 0.476109 S\n0.850443 0.093840 0.640686 S\n0.350443 0.906160 0.859314 S\n0.619273 0.027419 0.934547 S\n0.159830 0.643598 0.904285 S\n0.935145 0.387614 0.678059 S\n0.649557 0.093840 0.140686 S\n0.626165 0.091707 0.523891 S\n",
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{
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{
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"structure_string": "Na2 Ag2 C4 O8\n1.0\n5.172391 0.000000 0.000000\n0.000000 3.633775 0.000000\n0.000000 0.582484 10.907747\nNa Ag C O\n2 2 4 8\ndirect\n0.431716 0.304398 0.899064 Na\n0.931716 0.695602 0.100936 Na\n0.551094 0.603591 0.580329 Ag\n0.051094 0.396409 0.419671 Ag\n0.553845 0.929846 0.305731 C\n0.053845 0.070154 0.694269 C\n0.452010 0.140845 0.185967 C\n0.952010 0.859155 0.814033 C\n0.104311 0.842254 0.905537 O\n0.604311 0.157746 0.094463 O\n0.921892 0.043890 0.596426 O\n0.421892 0.956110 0.403574 O\n0.258878 0.255495 0.704578 O\n0.758878 0.744505 0.295422 O\n0.726253 0.726821 0.811048 O\n0.226253 0.273179 0.188952 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ag-C-Na-O",
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"density_atomic": 0.07804328590381417,
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"volume_molar": 7.716411079131259,
"formula_full": "Na2 Ag2 C4 O8",
"formula_reduced": "NaAg(CO2)2",
"formula_anonymous": "ABC2D4",
"energy": -108.39781542,
"energy_per_atom": -6.77486346375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -102.90181542,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.873000Z",
"spacegroup": 4
},
{
"id": "mp-1021708",
"created_at": "2022-09-04T14:42:12.311023Z",
"structure_string": "Mg12 Ti2 V2\n1.0\n4.865266 0.000000 0.000000\n0.000000 6.135577 0.000000\n0.000000 0.000000 10.980766\nMg Ti V\n12 2 2\ndirect\n0.000000 0.742156 0.080771 Mg\n0.000000 0.257844 0.080771 Mg\n0.000000 0.000000 0.330351 Mg\n0.500000 0.258589 0.420274 Mg\n0.500000 0.741411 0.420274 Mg\n0.500000 0.000000 0.167573 Mg\n0.000000 0.242156 0.580771 Mg\n0.000000 0.757844 0.580771 Mg\n0.000000 0.500000 0.830351 Mg\n0.500000 0.758589 0.920274 Mg\n0.500000 0.241411 0.920274 Mg\n0.500000 0.500000 0.667573 Mg\n0.500000 0.500000 0.185367 Ti\n0.500000 0.000000 0.685367 Ti\n0.000000 0.500000 0.314619 V\n0.000000 0.000000 0.814619 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-Ti-V",
"density": 2.4786160704427203,
"density_atomic": 0.04881185871026006,
"volume": 327.78919759998536,
"volume_molar": 12.337454297216036,
"formula_full": "Mg12 Ti2 V2",
"formula_reduced": "Mg6TiV",
"formula_anonymous": "ABC6",
"energy": -49.96624096,
"energy_per_atom": -3.12289006,
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"energy_uncorrected": -49.96624096,
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"updated_at": "2021-11-28T01:35:49.517000Z",
"spacegroup": 38
},
{
"id": "mp-1174165",
"created_at": "2022-09-04T14:42:12.444888Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n2.865827 0.000000 0.000000\n0.000000 5.407049 0.000000\n0.000000 1.104734 9.805605\nLi Mn Co O\n4 3 1 8\ndirect\n0.500000 0.757919 0.246637 Li\n0.500000 0.242081 0.753363 Li\n0.000000 0.242591 0.248547 Li\n0.000000 0.757409 0.751453 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.113851 0.121345 O\n0.500000 0.604713 0.615914 O\n0.000000 0.629541 0.109697 O\n0.000000 0.110038 0.614619 O\n0.500000 0.395287 0.384086 O\n0.500000 0.886149 0.878655 O\n0.000000 0.889962 0.385381 O\n0.000000 0.370459 0.890303 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1474740809946,
"density_atomic": 0.10530168310024084,
"volume": 151.9443899559418,
"volume_molar": 5.718940650043824,
"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -113.90756487,
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"energy_uncorrected": -101.76956487,
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"updated_at": "2021-11-28T01:35:37.412000Z",
"spacegroup": 10
}
]
}