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{
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"results": [
{
"id": "mp-510080",
"created_at": "2022-09-04T14:47:18.324168Z",
"structure_string": "Fe8 O12\n1.0\n5.172711 0.000000 0.000000\n0.000000 5.324735 0.000000\n0.000000 0.000000 7.524441\nFe O\n8 12\ndirect\n0.248345 0.531372 0.112030 Fe\n0.251655 0.031372 0.387970 Fe\n0.251655 0.468628 0.612030 Fe\n0.248345 0.968628 0.887970 Fe\n0.751655 0.468628 0.887970 Fe\n0.748345 0.968628 0.612030 Fe\n0.748345 0.531372 0.387970 Fe\n0.751655 0.031372 0.112030 Fe\n0.392721 0.603065 0.846687 O\n0.107279 0.103065 0.653313 O\n0.107279 0.396935 0.346687 O\n0.392721 0.896935 0.153313 O\n0.607279 0.396935 0.153313 O\n0.892721 0.896935 0.346687 O\n0.892721 0.603065 0.653313 O\n0.607279 0.103065 0.846687 O\n0.951910 0.750000 0.000000 O\n0.548090 0.250000 0.500000 O\n0.048090 0.250000 0.000000 O\n0.451910 0.750000 0.500000 O\n",
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"elements": [
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"density": 5.117896034929836,
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"volume": 207.24805096879575,
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"formula_full": "Fe8 O12",
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"band_gap": 1.3095,
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"updated_at": "2021-11-28T01:38:02.871000Z",
"spacegroup": 60
},
{
"id": "mp-555314",
"created_at": "2022-09-04T14:44:26.977880Z",
"structure_string": "Sr7 Zr1 Si6 O21\n1.0\n5.122218 -6.805681 0.000000\n5.122218 6.805681 0.000000\n-3.920211 0.000000 7.562167\nSr Zr Si O\n7 1 6 21\ndirect\n0.151764 0.628441 0.750515 Sr\n0.249485 0.848236 0.371559 Sr\n0.500000 0.500000 0.500000 Sr\n0.848236 0.371559 0.249485 Sr\n0.750515 0.151764 0.628441 Sr\n0.371559 0.249485 0.848236 Sr\n0.628441 0.750515 0.151764 Sr\n0.000000 0.000000 0.000000 Zr\n0.542002 0.926966 0.817116 Si\n0.817116 0.542002 0.926966 Si\n0.073034 0.182884 0.457998 Si\n0.182884 0.457998 0.073034 Si\n0.926966 0.817116 0.542002 Si\n0.457998 0.073034 0.182884 Si\n0.714790 0.745095 0.455362 O\n0.458167 0.012227 0.681388 O\n0.242182 0.983225 0.124811 O\n0.983225 0.124811 0.242182 O\n0.455362 0.714790 0.745095 O\n0.681388 0.458167 0.012227 O\n0.544638 0.285210 0.254905 O\n0.745095 0.455362 0.714790 O\n0.987773 0.318612 0.541833 O\n0.757818 0.016775 0.875189 O\n0.012227 0.681388 0.458167 O\n0.285210 0.254905 0.544638 O\n0.016775 0.875189 0.757818 O\n0.875189 0.757818 0.016775 O\n0.500000 0.000000 0.000000 O\n0.318612 0.541833 0.987773 O\n0.000000 0.000000 0.500000 O\n0.541833 0.987773 0.318612 O\n0.254905 0.544638 0.285210 O\n0.000000 0.500000 0.000000 O\n0.124811 0.242182 0.983225 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"Si",
"O"
],
"chemical_system": "O-Si-Sr-Zr",
"density": 3.8079621683378315,
"density_atomic": 0.06638380443625273,
"volume": 527.2370316409015,
"volume_molar": 9.071701766931664,
"formula_full": "Sr7 Zr1 Si6 O21",
"formula_reduced": "Sr7Zr(Si2O7)3",
"formula_anonymous": "AB6C7D21",
"energy": -277.66064024,
"energy_per_atom": -7.933161149714286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -263.23364024,
"band_gap": 4.4324,
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"is_magnetic": false,
"total_magnetization": 0.0024625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.393000Z",
"spacegroup": 148
},
{
"id": "mp-560151",
"created_at": "2022-09-04T14:46:20.664954Z",
"structure_string": "Al3 P3 O12\n1.0\n2.580286 -4.469186 0.000000\n2.580286 4.469186 0.000000\n0.000000 0.000000 11.360911\nAl P O\n3 3 12\ndirect\n0.000000 0.500000 0.833333 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.166667 Al\n0.500000 0.500000 0.666667 P\n0.000000 0.500000 0.333333 P\n0.500000 0.000000 0.000000 P\n0.193530 0.773702 0.410749 O\n0.226298 0.806470 0.922585 O\n0.806470 0.226298 0.410749 O\n0.226298 0.419828 0.744082 O\n0.193530 0.419828 0.255918 O\n0.580172 0.806470 0.077415 O\n0.773702 0.193530 0.922585 O\n0.419828 0.193530 0.077415 O\n0.580172 0.773702 0.589251 O\n0.806470 0.580172 0.255918 O\n0.773702 0.580172 0.744082 O\n0.419828 0.226298 0.589251 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 2.318585190179178,
"density_atomic": 0.06869625723753701,
"volume": 262.0230085863315,
"volume_molar": 8.76633022258654,
"formula_full": "Al3 P3 O12",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -142.79805829,
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"updated_at": "2021-11-28T01:37:28.717000Z",
"spacegroup": 181
},
{
"id": "mp-25830",
"created_at": "2022-09-04T14:45:24.244393Z",
"structure_string": "Mn4 P6 O22\n1.0\n4.237227 5.913681 0.000000\n-4.237227 5.913681 0.000000\n0.000000 3.714166 8.097674\nMn P O\n4 6 22\ndirect\n0.882412 0.362777 0.456902 Mn\n0.362777 0.882412 0.956902 Mn\n0.637223 0.117588 0.043098 Mn\n0.117588 0.637223 0.543098 Mn\n0.669764 0.548669 0.786342 P\n0.036073 0.963927 0.750000 P\n0.548669 0.669764 0.286342 P\n0.451331 0.330236 0.713658 P\n0.330236 0.451331 0.213658 P\n0.963927 0.036073 0.250000 P\n0.531541 0.842988 0.129387 O\n0.374409 0.711290 0.436942 O\n0.865620 0.984343 0.907144 O\n0.753858 0.610186 0.319560 O\n0.288710 0.625591 0.063058 O\n0.015657 0.134380 0.592856 O\n0.610186 0.753858 0.819560 O\n0.039302 0.761997 0.725244 O\n0.157012 0.468459 0.370613 O\n0.711290 0.374409 0.936942 O\n0.761997 0.039302 0.225244 O\n0.246142 0.389814 0.680440 O\n0.238003 0.960698 0.774756 O\n0.524423 0.475577 0.250000 O\n0.134380 0.015657 0.092856 O\n0.468459 0.157012 0.870613 O\n0.625591 0.288710 0.563058 O\n0.960698 0.238003 0.274756 O\n0.842988 0.531541 0.629387 O\n0.389814 0.246142 0.180440 O\n0.984343 0.865620 0.407144 O\n0.475577 0.524423 0.750000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.09990638619135,
"density_atomic": 0.07885333557084721,
"volume": 405.8166946057598,
"volume_molar": 7.637141430230682,
"formula_full": "Mn4 P6 O22",
"formula_reduced": "Mn2P3O11",
"formula_anonymous": "A2B3C11",
"energy": -253.86423097,
"energy_per_atom": -7.9332572178125,
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"updated_at": "2021-11-28T01:37:08.681000Z",
"spacegroup": 15
},
{
"id": "mp-554273",
"created_at": "2022-09-04T14:41:01.533768Z",
"structure_string": "Al16 P16 O64\n1.0\n8.688178 0.000000 0.000000\n0.000000 9.955736 0.000000\n0.000000 0.000000 19.644015\nAl P O\n16 16 64\ndirect\n0.921480 0.129313 0.033174 Al\n0.078520 0.629313 0.966826 Al\n0.417788 0.878754 0.423888 Al\n0.078868 0.330014 0.722133 Al\n0.417788 0.378754 0.076112 Al\n0.921132 0.830014 0.277867 Al\n0.426468 0.526815 0.320815 Al\n0.582212 0.378754 0.576112 Al\n0.078868 0.830014 0.777867 Al\n0.078520 0.129313 0.533174 Al\n0.573532 0.526815 0.820815 Al\n0.921132 0.330014 0.222133 Al\n0.582212 0.878754 0.923888 Al\n0.921480 0.629313 0.466826 Al\n0.426468 0.026815 0.179185 Al\n0.573532 0.026815 0.679185 Al\n0.055922 0.047048 0.178133 P\n0.055922 0.547048 0.321867 P\n0.553618 0.307717 0.223666 P\n0.952529 0.409218 0.576410 P\n0.446382 0.807717 0.776334 P\n0.047471 0.909218 0.423590 P\n0.451614 0.100923 0.533330 P\n0.553618 0.807717 0.276334 P\n0.952529 0.909218 0.923590 P\n0.451614 0.600923 0.966670 P\n0.944078 0.547048 0.821867 P\n0.047471 0.409218 0.076410 P\n0.548386 0.600923 0.466670 P\n0.548386 0.100923 0.033330 P\n0.944078 0.047048 0.678133 P\n0.446382 0.307717 0.723666 P\n0.017358 0.162408 0.719113 O\n0.983857 0.412213 0.788431 O\n0.720972 0.632779 0.460657 O\n0.989560 0.294855 0.030030 O\n0.989560 0.794855 0.469970 O\n0.724070 0.833384 0.261326 O\n0.456393 0.232640 0.028916 O\n0.279028 0.132779 0.539343 O\n0.497368 0.018264 0.095692 O\n0.231028 0.065722 0.177053 O\n0.982642 0.662408 0.280887 O\n0.483224 0.019884 0.468291 O\n0.279028 0.632779 0.960657 O\n0.017358 0.662408 0.780887 O\n0.958702 0.409684 0.144013 O\n0.543814 0.873139 0.720013 O\n0.219997 0.389884 0.090942 O\n0.004843 0.046476 0.604704 O\n0.497368 0.518264 0.404308 O\n0.016143 0.412213 0.288431 O\n0.982642 0.162408 0.219113 O\n0.516776 0.019884 0.968291 O\n0.768972 0.565722 0.822947 O\n0.543814 0.373139 0.779987 O\n0.995157 0.546476 0.395296 O\n0.543607 0.732640 0.971084 O\n0.979684 0.544436 0.540602 O\n0.512378 0.869782 0.345746 O\n0.275930 0.833384 0.761326 O\n0.483224 0.519884 0.031709 O\n0.512378 0.369782 0.154254 O\n0.780003 0.889884 0.909058 O\n0.502632 0.518264 0.904308 O\n0.456393 0.732640 0.471084 O\n0.041298 0.909684 0.855987 O\n0.780003 0.389884 0.590942 O\n0.478045 0.655647 0.776401 O\n0.521955 0.655647 0.276401 O\n0.231028 0.565722 0.322947 O\n0.487622 0.869782 0.845746 O\n0.041298 0.409684 0.644013 O\n0.768972 0.065722 0.677053 O\n0.958702 0.909684 0.355987 O\n0.016143 0.912213 0.211569 O\n0.219997 0.889884 0.409058 O\n0.979684 0.044436 0.959398 O\n0.020316 0.544436 0.040602 O\n0.487622 0.369782 0.654254 O\n0.720972 0.132779 0.039343 O\n0.521955 0.155647 0.223599 O\n0.010440 0.294855 0.530030 O\n0.456186 0.373139 0.279987 O\n0.020316 0.044436 0.459398 O\n0.010440 0.794855 0.969970 O\n0.724070 0.333384 0.238674 O\n0.004843 0.546476 0.895296 O\n0.502632 0.018264 0.595692 O\n0.478045 0.155647 0.723599 O\n0.983857 0.912213 0.711569 O\n0.275930 0.333384 0.738674 O\n0.543607 0.232640 0.528916 O\n0.995157 0.046476 0.104704 O\n0.516776 0.519884 0.531709 O\n0.456186 0.873139 0.220013 O\n",
"nsites": 96,
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"elements": [
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"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.9069042013360573,
"density_atomic": 0.05649875712878101,
"volume": 1699.1524217281706,
"volume_molar": 10.658890683689508,
"formula_full": "Al16 P16 O64",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -761.5958961399999,
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"updated_at": "2021-11-28T01:35:13.252000Z",
"spacegroup": 29
},
{
"id": "mp-1025158",
"created_at": "2022-09-04T14:42:59.181976Z",
"structure_string": "K2 Pu1 O4\n1.0\n-2.169635 2.169635 6.678967\n2.169635 -2.169635 6.678967\n2.169635 2.169635 -6.678967\nK Pu O\n2 1 4\ndirect\n0.351942 0.351942 0.000000 K\n0.648058 0.648058 0.000000 K\n0.000000 0.000000 0.000000 Pu\n0.143711 0.143711 0.000000 O\n0.856289 0.856289 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
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"elements": [
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"Pu",
"O"
],
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"density": 5.0993192123880675,
"density_atomic": 0.05566156265798376,
"volume": 125.76003377792271,
"volume_molar": 10.819208934185786,
"formula_full": "K2 Pu1 O4",
"formula_reduced": "K2PuO4",
"formula_anonymous": "AB2C4",
"energy": -55.53312443,
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"updated_at": "2021-11-28T01:36:01.036000Z",
"spacegroup": 139
},
{
"id": "mp-1229207",
"created_at": "2022-09-04T14:46:24.318546Z",
"structure_string": "Al4 Si8 O24\n1.0\n9.563469 0.000000 0.000000\n-0.773737 9.547760 0.000000\n-0.854736 -0.830238 9.640413\nAl Si O\n4 8 24\ndirect\n0.114448 0.872545 0.339679 Al\n0.875173 0.341118 0.110468 Al\n0.335429 0.109434 0.877971 Al\n0.894155 0.123667 0.662895 Al\n0.339395 0.874098 0.106247 Si\n0.871805 0.101842 0.332027 Si\n0.105612 0.343186 0.876623 Si\n0.665204 0.120702 0.894493 Si\n0.123532 0.668921 0.901456 Si\n0.124233 0.885824 0.668686 Si\n0.664417 0.895967 0.119046 Si\n0.892256 0.671314 0.118215 Si\n0.020984 0.340321 0.013837 O\n0.335152 0.014182 0.024204 O\n0.014153 0.018672 0.335933 O\n0.980198 0.673334 0.980363 O\n0.662846 0.980347 0.980600 O\n0.986104 0.973064 0.667195 O\n0.738074 0.997386 0.253398 O\n0.254831 0.993213 0.740231 O\n0.003194 0.268563 0.743652 O\n0.993380 0.741454 0.252430 O\n0.259927 0.739772 0.003430 O\n0.739152 0.254034 0.995744 O\n0.837843 0.514137 0.148280 O\n0.150909 0.507880 0.852222 O\n0.508058 0.153748 0.842501 O\n0.504044 0.840851 0.144410 O\n0.150451 0.833681 0.511371 O\n0.838896 0.141627 0.490480 O\n0.261579 0.891161 0.246763 O\n0.893618 0.242181 0.252368 O\n0.244695 0.259458 0.892628 O\n0.755532 0.096528 0.764054 O\n0.103308 0.752558 0.762946 O\n0.757413 0.763228 0.093153 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Al-O-Si",
"density": 1.3517947032603717,
"density_atomic": 0.04089685511551602,
"volume": 880.2632842627015,
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"formula_full": "Al4 Si8 O24",
"formula_reduced": "Al(SiO3)2",
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"energy": -285.59950615,
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"updated_at": "2021-11-28T01:37:32.556000Z",
"spacegroup": 1
},
{
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