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{
"id": "mp-861511",
"created_at": "2022-09-04T14:48:13.856413Z",
"structure_string": "Pu2 P6\n1.0\n2.789825 -4.832119 0.000000\n2.789825 4.832119 0.000000\n0.000000 0.000000 5.360857\nPu P\n2 6\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.195673 0.391346 0.250000 P\n0.608654 0.804327 0.250000 P\n0.195673 0.804327 0.250000 P\n0.804327 0.608654 0.750000 P\n0.391346 0.195673 0.750000 P\n0.804327 0.195673 0.750000 P\n",
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"density": 7.741564592533099,
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{
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"structure_string": "Rb2 Mn2 As2\n1.0\n4.208337 0.000000 0.000000\n0.000000 4.208337 0.000000\n0.000000 0.000000 11.089873\nRb Mn As\n2 2 2\ndirect\n0.000000 0.500000 0.294413 Rb\n0.500000 0.000000 0.705587 Rb\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.118805 As\n0.000000 0.500000 0.881195 As\n",
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{
"id": "mp-778246",
"created_at": "2022-09-04T14:48:13.015184Z",
"structure_string": "Li4 Mn4 P6 O24\n1.0\n4.343832 7.421385 0.000000\n-4.343832 7.421385 0.000000\n0.000000 5.188258 7.108392\nLi Mn P O\n4 4 6 24\ndirect\n0.325755 0.174254 0.552904 Li\n0.825746 0.674245 0.947096 Li\n0.174254 0.325755 0.052904 Li\n0.674245 0.825746 0.447096 Li\n0.861436 0.359614 0.855475 Mn\n0.640386 0.138564 0.644525 Mn\n0.359614 0.861436 0.355475 Mn\n0.138564 0.640386 0.144525 Mn\n0.532752 0.467248 0.250000 P\n0.467248 0.532752 0.750000 P\n0.248118 0.039539 0.963912 P\n0.960461 0.751882 0.536088 P\n0.039539 0.248118 0.463912 P\n0.751882 0.960461 0.036088 P\n0.488268 0.361272 0.718813 O\n0.867983 0.204590 0.504183 O\n0.720737 0.455824 0.078676 O\n0.707396 0.967921 0.883145 O\n0.361272 0.488268 0.218813 O\n0.544176 0.279263 0.421324 O\n0.082024 0.229685 0.942905 O\n0.414510 0.057198 0.769980 O\n0.770315 0.917976 0.557095 O\n0.032079 0.292604 0.616855 O\n0.057198 0.414510 0.269980 O\n0.795410 0.132017 0.995817 O\n0.204590 0.867983 0.004183 O\n0.942802 0.585490 0.730020 O\n0.967921 0.707396 0.383145 O\n0.229685 0.082024 0.442905 O\n0.585490 0.942802 0.230020 O\n0.917976 0.770315 0.057095 O\n0.455824 0.720737 0.578676 O\n0.638728 0.511732 0.781187 O\n0.292604 0.032079 0.116855 O\n0.279263 0.544176 0.921324 O\n0.132017 0.795410 0.495817 O\n0.511732 0.638728 0.281187 O\n",
"nsites": 38,
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"elements": [
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"density": 2.961384615150517,
"density_atomic": 0.08291330923856659,
"volume": 458.3100149900246,
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"formula_full": "Li4 Mn4 P6 O24",
"formula_reduced": "Li2Mn2(PO4)3",
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"energy": -288.82985865,
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{
"id": "mp-768094",
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"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n6.530567 0.000000 0.000000\n0.000000 10.363181 0.000000\n0.000000 5.281535 9.070580\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.260531 0.080266 0.577360 Na\n0.239469 0.080266 0.077360 Na\n0.486444 0.263506 0.741437 Na\n0.013556 0.263506 0.241437 Na\n0.986444 0.736494 0.758563 Na\n0.513556 0.736494 0.258563 Na\n0.760531 0.919734 0.922640 Na\n0.739469 0.919734 0.422640 Na\n0.753117 0.345494 0.935418 Fe\n0.746883 0.345494 0.435418 Fe\n0.253117 0.654506 0.564582 Fe\n0.246883 0.654506 0.064582 Fe\n0.251839 0.424230 0.933263 P\n0.248161 0.424230 0.433263 P\n0.751839 0.575770 0.566737 P\n0.748161 0.575770 0.066737 P\n0.756716 0.064645 0.602973 C\n0.743284 0.064645 0.102973 C\n0.256716 0.935355 0.897027 C\n0.243284 0.935355 0.397027 C\n0.262088 0.075716 0.813201 O\n0.237912 0.075716 0.313201 O\n0.733666 0.128670 0.958486 O\n0.766334 0.128670 0.458486 O\n0.739780 0.156999 0.653207 O\n0.760220 0.156999 0.153207 O\n0.061474 0.322469 0.961839 O\n0.438654 0.326194 0.946194 O\n0.061346 0.326194 0.446194 O\n0.438526 0.322469 0.461839 O\n0.742195 0.431944 0.719138 O\n0.757805 0.431944 0.219138 O\n0.248425 0.469091 0.554655 O\n0.251575 0.469091 0.054655 O\n0.748425 0.530909 0.945345 O\n0.751575 0.530909 0.445345 O\n0.242195 0.568056 0.780862 O\n0.257805 0.568056 0.280862 O\n0.561474 0.677531 0.538161 O\n0.938654 0.673806 0.553806 O\n0.938526 0.677531 0.038161 O\n0.561346 0.673806 0.053806 O\n0.239780 0.843001 0.846793 O\n0.260220 0.843001 0.346793 O\n0.233666 0.871330 0.541514 O\n0.266334 0.871330 0.041514 O\n0.762088 0.924284 0.686799 O\n0.737912 0.924284 0.186799 O\n",
"nsites": 48,
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"elements": [
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"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.22133311,
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},
{
"id": "mp-1027961",
"created_at": "2022-09-04T14:48:13.033374Z",
"structure_string": "La1 Mg14 Fe1\n1.0\n6.525832 0.277872 0.000000\n-3.022272 5.234727 0.000000\n0.000000 0.000000 10.373648\nLa Mg Fe\n1 14 1\ndirect\n0.133609 0.816804 0.125000 La\n0.157042 0.328521 0.625000 Mg\n0.167788 0.833894 0.625000 Mg\n0.626376 0.322814 0.125000 Mg\n0.659683 0.326065 0.625000 Mg\n0.626376 0.803561 0.125000 Mg\n0.659683 0.833617 0.625000 Mg\n0.342977 0.177818 0.375711 Mg\n0.342977 0.177818 0.874289 Mg\n0.342977 0.665160 0.375711 Mg\n0.342977 0.665160 0.874289 Mg\n0.871156 0.185578 0.343357 Mg\n0.871156 0.185578 0.906643 Mg\n0.835019 0.667510 0.391432 Mg\n0.835019 0.667510 0.858568 Mg\n0.185184 0.342591 0.125000 Fe\n",
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{
"id": "mp-1180012",
"created_at": "2022-09-04T14:48:12.136055Z",
"structure_string": "Os4 N20 Cl12\n1.0\n6.297641 0.000000 0.000000\n0.000000 7.394396 0.000000\n0.000000 0.000000 16.985885\nOs N Cl\n4 20 12\ndirect\n0.250000 0.339992 0.652319 Os\n0.250000 0.160008 0.152319 Os\n0.750000 0.660008 0.347681 Os\n0.750000 0.839992 0.847681 Os\n0.250000 0.149115 0.712130 N\n0.250000 0.350885 0.212130 N\n0.750000 0.850885 0.287870 N\n0.750000 0.649115 0.787870 N\n0.250000 0.530217 0.712358 N\n0.250000 0.969783 0.212358 N\n0.750000 0.469783 0.287642 N\n0.750000 0.030217 0.787642 N\n0.017425 0.338931 0.582288 N\n0.482575 0.161069 0.082288 N\n0.517425 0.661069 0.417712 N\n0.982575 0.838931 0.917712 N\n0.982575 0.661069 0.417712 N\n0.517425 0.838931 0.917712 N\n0.482575 0.338931 0.582288 N\n0.017425 0.161069 0.082288 N\n0.250000 0.129466 0.436661 N\n0.250000 0.370534 0.936661 N\n0.750000 0.870534 0.563339 N\n0.750000 0.629466 0.063339 N\n0.250000 0.666742 0.430756 Cl\n0.250000 0.833258 0.930756 Cl\n0.750000 0.333258 0.569244 Cl\n0.750000 0.166742 0.069244 Cl\n0.027728 0.350661 0.881774 Cl\n0.472272 0.149339 0.381774 Cl\n0.527728 0.649339 0.118226 Cl\n0.972272 0.850661 0.618226 Cl\n0.972272 0.649339 0.118226 Cl\n0.527728 0.850661 0.618226 Cl\n0.472272 0.350661 0.881774 Cl\n0.027728 0.149339 0.381774 Cl\n",
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{
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{
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"structure_string": "K1 La1 Zr1 Cr1 O6\n1.0\n0.000000 -4.026193 -4.026193\n4.026193 0.000000 -4.026193\n4.026193 -4.026193 0.000000\nK La Zr Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.758923 0.241077 0.241077 O\n0.241077 0.758923 0.758923 O\n0.758923 0.241077 0.758923 O\n0.241077 0.758923 0.241077 O\n0.758923 0.758923 0.241077 O\n0.241077 0.241077 0.758923 O\n",
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"formula_full": "K1 La1 Zr1 Cr1 O6",
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{
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{
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"structure_string": "K4 Al8 P8 H16 O44\n1.0\n9.019175 0.000000 0.000061\n0.000000 9.856504 0.000000\n0.000069 0.000000 10.227268\nK Al P H O\n4 8 8 16 44\ndirect\n0.256182 0.000259 0.386599 K\n0.243822 0.999748 0.886600 K\n0.756178 0.499747 0.613399 K\n0.743819 0.500259 0.113399 K\n0.080154 0.711684 0.637394 Al\n0.131975 0.512797 0.171661 Al\n0.368027 0.487202 0.671660 Al\n0.419845 0.288316 0.137394 Al\n0.580155 0.788316 0.362606 Al\n0.631973 0.987202 0.828340 Al\n0.868025 0.012797 0.328339 Al\n0.919846 0.211684 0.862606 Al\n0.082549 0.509244 0.858640 P\n0.082845 0.200898 0.145476 P\n0.417154 0.799102 0.645481 P\n0.417452 0.490755 0.358639 P\n0.582548 0.990755 0.141360 P\n0.582846 0.299102 0.854520 P\n0.917155 0.700898 0.354524 P\n0.917450 0.009244 0.641360 P\n0.048919 0.400426 0.464527 H\n0.005216 0.759202 0.984110 H\n0.187543 0.285903 0.707939 H\n0.159197 0.772723 0.135155 H\n0.340808 0.227276 0.635150 H\n0.312459 0.714099 0.207944 H\n0.494789 0.240794 0.484109 H\n0.451080 0.599571 0.964527 H\n0.548920 0.099571 0.535473 H\n0.505212 0.740794 0.015892 H\n0.687542 0.214099 0.292056 H\n0.659192 0.727276 0.864850 H\n0.840804 0.272723 0.364845 H\n0.812457 0.785903 0.792061 H\n0.994784 0.259202 0.515890 H\n0.951081 0.900426 0.035473 H\n0.034424 0.364304 0.819747 O\n0.025040 0.093510 0.241740 O\n0.996611 0.619585 0.777072 O\n0.027272 0.170041 0.005531 O\n0.047009 0.541825 0.002949 O\n0.035028 0.344048 0.186427 O\n0.040199 0.846418 0.017886 O\n0.192613 0.556260 0.608335 O\n0.224443 0.693959 0.154603 O\n0.255016 0.180451 0.143422 O\n0.251873 0.523473 0.830034 O\n0.248130 0.476527 0.330038 O\n0.244984 0.819548 0.643432 O\n0.275559 0.306041 0.654604 O\n0.307391 0.443740 0.108337 O\n0.459803 0.153583 0.517892 O\n0.464971 0.655953 0.686431 O\n0.452992 0.458176 0.502947 O\n0.472728 0.829959 0.505535 O\n0.503388 0.380417 0.277072 O\n0.474959 0.906489 0.741745 O\n0.465576 0.635693 0.319746 O\n0.534423 0.135692 0.180254 O\n0.525042 0.406488 0.758255 O\n0.496613 0.880416 0.222926 O\n0.527272 0.329960 0.994466 O\n0.547007 0.958176 0.997053 O\n0.535029 0.155953 0.813569 O\n0.540197 0.653583 0.982108 O\n0.692609 0.943741 0.391663 O\n0.724441 0.806041 0.845396 O\n0.755016 0.319548 0.856568 O\n0.751870 0.976527 0.169961 O\n0.748126 0.023473 0.669965 O\n0.744984 0.680452 0.356578 O\n0.775557 0.193959 0.345397 O\n0.807387 0.056260 0.891664 O\n0.959801 0.346418 0.482114 O\n0.964971 0.844048 0.313573 O\n0.952990 0.041825 0.497051 O\n0.972728 0.670041 0.494470 O\n0.003388 0.119586 0.722928 O\n0.974961 0.593510 0.258260 O\n0.965576 0.864304 0.680254 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"K",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-K-O-P",
"density": 2.4476465147779374,
"density_atomic": 0.0879914823884779,
"volume": 909.1789094631238,
"volume_molar": 6.844004211012784,
"formula_full": "K4 Al8 P8 H16 O44",
"formula_reduced": "KAl2P2H4O11",
"formula_anonymous": "AB2C2D4E11",
"energy": -539.85539736,
"energy_per_atom": -6.748192467,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.62739736,
"band_gap": 0.5065000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0044177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:03.730000Z",
"spacegroup": 19
},
{
"id": "mp-1048044",
"created_at": "2022-09-04T14:48:13.418172Z",
"structure_string": "Zn2 Fe8 O18\n1.0\n5.157881 0.008832 0.008485\n0.016087 8.422118 0.010846\n0.013007 0.010782 8.442347\nZn Fe O\n2 8 18\ndirect\n0.022957 0.250280 0.248686 Zn\n0.980198 0.750617 0.750280 Zn\n0.616034 0.533235 0.340280 Fe\n0.382544 0.840873 0.468110 Fe\n0.621194 0.339526 0.967342 Fe\n0.384461 0.032960 0.839507 Fe\n0.615513 0.967486 0.159574 Fe\n0.615896 0.160030 0.531382 Fe\n0.382773 0.466529 0.660509 Fe\n0.381572 0.659820 0.032141 Fe\n0.499814 0.750834 0.249933 O\n0.497849 0.249467 0.749206 O\n0.040930 0.680427 0.968065 O\n0.042841 0.531644 0.684084 O\n0.044478 0.968844 0.817029 O\n0.042426 0.821780 0.533050 O\n0.961951 0.314166 0.028918 O\n0.955646 0.465708 0.324056 O\n0.955756 0.032179 0.181637 O\n0.956116 0.183653 0.467181 O\n0.463581 0.039945 0.355710 O\n0.465190 0.143566 0.037911 O\n0.462135 0.357120 0.461432 O\n0.469208 0.461252 0.144489 O\n0.531004 0.537441 0.856062 O\n0.536661 0.856265 0.960801 O\n0.534953 0.643513 0.538980 O\n0.536326 0.960839 0.643643 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 3.91919869496883,
"density_atomic": 0.07634936421327822,
"volume": 366.7352084528611,
"volume_molar": 7.887610881968111,
"formula_full": "Zn2 Fe8 O18",
"formula_reduced": "ZnFe4O9",
"formula_anonymous": "AB4C9",
"energy": -191.06756422,
"energy_per_atom": -6.823841579285714,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -160.65356422,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.129000Z",
"spacegroup": 81
},
{
"id": "mp-759062",
"created_at": "2022-09-04T14:48:15.575723Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n5.163852 -0.000017 -0.040121\n-2.581941 4.709864 0.020069\n0.066382 0.000018 8.655273\nLi Co P O\n2 2 2 8\ndirect\n0.130731 0.350173 0.008482 Li\n0.780563 0.649836 0.508485 Li\n0.296852 0.667180 0.317726 Co\n0.629669 0.332815 0.817723 Co\n0.292113 0.651965 0.693792 P\n0.640147 0.348038 0.193788 P\n0.966876 0.595125 0.683200 O\n0.393612 0.602891 0.531659 O\n0.305039 0.434134 0.809142 O\n0.500322 0.954143 0.747403 O\n0.371757 0.404873 0.183201 O\n0.790721 0.397124 0.031668 O\n0.870888 0.565844 0.309143 O\n0.546171 0.045860 0.247389 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.537465483345449,
"density_atomic": 0.06650281315348956,
"volume": 210.51741025883783,
"volume_molar": 9.05546769292421,
"formula_full": "Li2 Co2 P2 O8",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -101.38532305,
"energy_per_atom": -7.241808789285714,
"energy_above_hull": null,
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"energy_uncorrected": -92.61332305,
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"updated_at": "2021-11-28T01:40:06.417000Z",
"spacegroup": 9
}
]
}