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{
"id": "mp-15226",
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"structure_string": "Cr1 W1 N2\n1.0\n5.392980 -1.428457 0.000000\n5.392980 1.428457 0.000000\n5.014620 0.000000 2.445058\nCr W N\n1 1 2\ndirect\n0.832094 0.832094 0.832094 Cr\n0.998388 0.998388 0.998388 W\n0.416951 0.416951 0.416951 N\n0.247368 0.247368 0.247368 N\n",
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{
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},
{
"id": "mp-1080528",
"created_at": "2022-09-04T14:45:59.198593Z",
"structure_string": "U3 Al3 Ni1 Ru2\n1.0\n3.449880 -5.975367 0.000000\n3.449880 5.975367 0.000000\n0.000000 0.000000 3.945277\nU Al Ni Ru\n3 3 1 2\ndirect\n0.000000 0.418196 0.500000 U\n0.581804 0.581804 0.500000 U\n0.418196 0.000000 0.500000 U\n0.000000 0.765915 0.000000 Al\n0.234085 0.234085 0.000000 Al\n0.765915 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.000000 Ru\n0.666667 0.333333 0.000000 Ru\n",
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"formula_full": "U3 Al3 Ni1 Ru2",
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"formula_anonymous": "AB2C3D3",
"energy": -72.77195879,
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},
{
"id": "mp-13348",
"created_at": "2022-09-04T14:45:53.800780Z",
"structure_string": "Cs2 U2 Cu2 S6\n1.0\n2.000045 -7.751179 0.000000\n2.000045 7.751179 0.000000\n0.000000 0.000000 10.328763\nCs U Cu S\n2 2 2 6\ndirect\n0.740525 0.259475 0.250000 Cs\n0.259475 0.740525 0.750000 Cs\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.533786 0.466214 0.750000 Cu\n0.466214 0.533786 0.250000 Cu\n0.611858 0.388142 0.559153 S\n0.388142 0.611858 0.440847 S\n0.388142 0.611858 0.059153 S\n0.948188 0.051812 0.750000 S\n0.051812 0.948188 0.250000 S\n0.611858 0.388142 0.940847 S\n",
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"formula_full": "Cs2 U2 Cu2 S6",
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"spacegroup": 63
},
{
"id": "mp-22684",
"created_at": "2022-09-04T14:45:53.812322Z",
"structure_string": "Fe4 Ni2 O8\n1.0\n0.000000 4.240011 4.240011\n4.240011 0.000000 4.240011\n4.240011 4.240011 0.000000\nFe Ni O\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Ni\n0.902272 0.365909 0.365909 O\n0.365909 0.902272 0.365909 O\n0.365909 0.365909 0.902272 O\n0.365909 0.365909 0.365909 O\n0.347728 0.884091 0.884091 O\n0.884091 0.347728 0.884091 O\n0.884091 0.884091 0.347728 O\n0.884091 0.884091 0.884091 O\n",
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"density": 5.105879374243736,
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"volume": 152.45123452467823,
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"formula_full": "Fe4 Ni2 O8",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:08.393000Z",
"spacegroup": 227
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{
"id": "mp-1179661",
"created_at": "2022-09-04T14:45:59.203474Z",
"structure_string": "Ru4 N12 Cl20 O4\n1.0\n6.892108 0.000000 0.000000\n0.000000 10.527630 0.000000\n0.000000 0.000000 13.473157\nRu N Cl O\n4 12 20 4\ndirect\n0.322285 0.750000 0.110164 Ru\n0.822285 0.250000 0.389836 Ru\n0.677715 0.250000 0.889836 Ru\n0.177715 0.750000 0.610164 Ru\n0.167484 0.500615 0.858867 N\n0.667484 0.499385 0.641133 N\n0.832516 0.000615 0.141133 N\n0.332516 0.999385 0.358867 N\n0.167484 0.999385 0.858867 N\n0.667484 0.000615 0.641133 N\n0.832516 0.499385 0.141133 N\n0.332516 0.500615 0.358867 N\n0.491916 0.750000 0.009210 N\n0.991916 0.250000 0.490790 N\n0.508084 0.250000 0.990790 N\n0.008084 0.750000 0.509210 N\n0.423440 0.250000 0.774533 Cl\n0.923440 0.750000 0.725467 Cl\n0.576560 0.750000 0.225467 Cl\n0.076560 0.250000 0.274533 Cl\n0.314575 0.971943 0.111992 Cl\n0.814575 0.028057 0.388008 Cl\n0.685425 0.471943 0.888008 Cl\n0.185425 0.528057 0.611992 Cl\n0.314575 0.528057 0.111992 Cl\n0.814575 0.471943 0.388008 Cl\n0.685425 0.028057 0.888008 Cl\n0.185425 0.971943 0.611992 Cl\n0.053297 0.750000 0.005049 Cl\n0.553297 0.250000 0.494951 Cl\n0.946703 0.250000 0.994951 Cl\n0.446703 0.750000 0.505049 Cl\n0.112025 0.750000 0.243430 Cl\n0.612025 0.250000 0.256570 Cl\n0.887975 0.250000 0.756570 Cl\n0.387975 0.750000 0.743430 Cl\n0.607329 0.750000 0.947458 O\n0.107329 0.250000 0.552542 O\n0.392671 0.250000 0.052542 O\n0.892671 0.750000 0.447458 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.2853581664672933,
"density_atomic": 0.04091739093794692,
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"formula_full": "Ru4 N12 Cl20 O4",
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"spacegroup": 62
},
{
"id": "mp-1233382",
"created_at": "2022-09-04T14:45:53.814738Z",
"structure_string": "Sr6 Mg1 W4 O18\n1.0\n4.961840 2.864720 4.851809\n-4.961840 2.864720 4.851809\n-0.000000 -5.729438 4.851809\nSr Mg W O\n6 1 4 18\ndirect\n0.247852 0.919523 0.578183 Sr\n0.080477 0.421817 0.752148 Sr\n0.421817 0.752148 0.080477 Sr\n0.578183 0.247852 0.919523 Sr\n0.919523 0.578183 0.247852 Sr\n0.752148 0.080477 0.421817 Sr\n0.000000 0.000000 0.000000 Mg\n0.824699 0.824699 0.824699 W\n0.368602 0.368602 0.368602 W\n0.175301 0.175301 0.175301 W\n0.631398 0.631398 0.631398 W\n0.087631 0.939726 0.262656 O\n0.060274 0.737344 0.912369 O\n0.574962 0.887181 0.736683 O\n0.249102 0.587146 0.424999 O\n0.112819 0.263317 0.425038 O\n0.263317 0.425038 0.112819 O\n0.412854 0.575001 0.750898 O\n0.575001 0.750898 0.412854 O\n0.737344 0.912369 0.060274 O\n0.262656 0.087631 0.939726 O\n0.424999 0.249102 0.587146 O\n0.887181 0.736683 0.574962 O\n0.587146 0.424999 0.249102 O\n0.736683 0.574962 0.887181 O\n0.750898 0.412854 0.575001 O\n0.425038 0.112819 0.263317 O\n0.939726 0.262656 0.087631 O\n0.912369 0.060274 0.737344 O\n",
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],
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"formula_full": "Sr6 Mg1 W4 O18",
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{
"id": "mp-864985",
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"structure_string": "Mn1 Zn1 Ir2\n1.0\n0.000000 3.022629 3.022629\n3.022629 0.000000 3.022629\n3.022629 3.022629 0.000000\nMn Zn Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"formula_full": "Mn1 Zn1 Ir2",
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"spacegroup": 225
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{
"id": "mp-757071",
"created_at": "2022-09-04T14:45:53.821427Z",
"structure_string": "Li3 Fe4 Sn1 O8\n1.0\n3.083419 5.205872 0.000000\n-3.083419 5.205872 0.000000\n0.000000 3.647381 5.071478\nLi Fe Sn O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Sn\n0.256110 0.256110 0.263070 O\n0.242488 0.744278 0.775335 O\n0.744278 0.242488 0.775335 O\n0.753370 0.753370 0.247061 O\n0.246630 0.246630 0.752939 O\n0.255722 0.757512 0.224665 O\n0.757512 0.255722 0.224665 O\n0.743890 0.743890 0.736930 O\n",
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"formula_full": "Li3 Fe4 Sn1 O8",
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{
"id": "mp-777511",
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"structure_string": "Li8 Mn4 Fe4 B8 O24\n1.0\n-5.234063 0.000000 0.000000\n2.609051 4.553626 0.000000\n-0.250020 -0.591338 -20.798161\nLi Mn Fe B O\n8 4 4 8 24\ndirect\n0.020666 0.674058 0.333790 Li\n0.977655 0.654265 0.083120 Li\n0.023911 0.676818 0.833932 Li\n0.974223 0.651606 0.583497 Li\n0.016688 0.348854 0.207242 Li\n0.987738 0.336820 0.458252 Li\n0.014581 0.348668 0.708581 Li\n0.988106 0.339400 0.958653 Li\n0.665507 0.673436 0.440613 Mn\n0.324556 0.324236 0.068070 Mn\n0.321652 0.322420 0.567473 Mn\n0.675725 0.001408 0.816252 Mn\n0.651551 0.663124 0.941320 Fe\n0.684154 0.007266 0.315212 Fe\n0.329022 0.997990 0.192624 Fe\n0.327510 0.995604 0.692524 Fe\n0.658578 0.996429 0.063270 B\n0.654918 0.995522 0.563647 B\n0.668520 0.671681 0.188953 B\n0.663096 0.669807 0.688324 B\n0.337996 0.336554 0.311922 B\n0.342934 0.339774 0.812668 B\n0.338013 0.006463 0.436791 B\n0.338481 0.004102 0.938089 B\n0.683497 0.936370 0.207575 O\n0.681493 0.935121 0.707834 O\n0.679817 0.745854 0.048091 O\n0.390478 0.966909 0.083721 O\n0.676506 0.745245 0.547983 O\n0.386663 0.964363 0.584339 O\n0.397659 0.421245 0.174875 O\n0.088708 0.731823 0.429954 O\n0.391686 0.420803 0.674067 O\n0.082670 0.734842 0.931331 O\n0.923165 0.653187 0.181995 O\n0.918945 0.652677 0.681908 O\n0.085951 0.359759 0.305537 O\n0.095753 0.368946 0.806239 O\n0.904594 0.272164 0.056441 O\n0.603044 0.582207 0.330703 O\n0.900284 0.270884 0.556446 O\n0.611598 0.576512 0.833093 O\n0.613967 0.039383 0.420958 O\n0.614340 0.030983 0.923786 O\n0.316790 0.249282 0.458548 O\n0.324077 0.253246 0.957953 O\n0.322090 0.065961 0.298289 O\n0.320438 0.067129 0.797311 O\n",
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"volume": 495.7026488764089,
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"formula_full": "Li8 Mn4 Fe4 B8 O24",
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{
"id": "mp-865862",
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"structure_string": "Ce1 Ag1 Au2\n1.0\n0.000000 3.544764 3.544764\n3.544764 0.000000 3.544764\n3.544764 3.544764 0.000000\nCe Ag Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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"formula_full": "Ce1 Ag1 Au2",
"formula_reduced": "CeAgAu2",
"formula_anonymous": "ABC2",
"energy": -17.32859984,
"energy_per_atom": -4.33214996,
"energy_above_hull": null,
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"energy_uncorrected": -17.32859984,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:04.333000Z",
"spacegroup": 225
},
{
"id": "mp-556177",
"created_at": "2022-09-04T14:46:03.375320Z",
"structure_string": "Cs4 Cu4 Si16 O38\n1.0\n8.653416 0.000000 -0.000019\n0.000003 10.107331 -0.781375\n-0.000023 -0.023740 11.845288\nCs Cu Si O\n4 4 16 38\ndirect\n0.249996 0.491395 0.454246 Cs\n0.750004 0.508612 0.545759 Cs\n0.750004 0.899106 0.019216 Cs\n0.249999 0.100889 0.980781 Cs\n0.507910 0.849276 0.514872 Cu\n0.492073 0.150797 0.485104 Cu\n0.992136 0.849196 0.514864 Cu\n0.007831 0.150749 0.485172 Cu\n0.569664 0.676853 0.279626 Si\n0.934181 0.552263 0.883967 Si\n0.065824 0.447735 0.116037 Si\n0.430336 0.323153 0.720381 Si\n0.435842 0.792262 0.765903 Si\n0.564164 0.207744 0.234079 Si\n0.433449 0.942309 0.263961 Si\n0.064161 0.792259 0.765913 Si\n0.930336 0.676841 0.279614 Si\n0.935845 0.207734 0.234095 Si\n0.066545 0.942305 0.263968 Si\n0.566553 0.057695 0.736030 Si\n0.565825 0.552264 0.883964 Si\n0.069666 0.323149 0.720386 Si\n0.434179 0.447746 0.116038 Si\n0.933452 0.057688 0.736039 Si\n0.531873 0.694851 0.412147 O\n0.024132 0.977083 0.396973 O\n0.250010 0.816387 0.779552 O\n0.015045 0.693218 0.863968 O\n0.538088 0.444580 0.777596 O\n0.486256 0.062756 0.186532 O\n0.029020 0.189447 0.787285 O\n0.968130 0.694800 0.412135 O\n0.250007 0.914854 0.238859 O\n0.970987 0.810543 0.212713 O\n0.995722 0.257808 0.357944 O\n0.975851 0.022884 0.603035 O\n0.986266 0.937248 0.813471 O\n0.504269 0.257863 0.357912 O\n0.750000 0.581363 0.899485 O\n0.038082 0.555400 0.222410 O\n0.470986 0.189450 0.787281 O\n0.749996 0.085138 0.761140 O\n0.250005 0.362311 0.752087 O\n0.031879 0.305161 0.587868 O\n0.984966 0.306773 0.136032 O\n0.013740 0.062744 0.186529 O\n0.513737 0.937250 0.813457 O\n0.524155 0.022932 0.603019 O\n0.468118 0.305182 0.587861 O\n0.250006 0.418645 0.100518 O\n0.529024 0.810557 0.212719 O\n0.004250 0.742145 0.642079 O\n0.961920 0.444584 0.777598 O\n0.749992 0.183605 0.220425 O\n0.495742 0.742174 0.642060 O\n0.515046 0.306783 0.136027 O\n0.484959 0.693219 0.863954 O\n0.500001 0.500013 0.000004 O\n0.461919 0.555418 0.222413 O\n0.475849 0.977116 0.396967 O\n0.000001 0.500008 0.000005 O\n0.749992 0.637685 0.247925 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Cs",
"Cu",
"Si",
"O"
],
"chemical_system": "Cs-Cu-O-Si",
"density": 2.9546606910993907,
"density_atomic": 0.05985346375757705,
"volume": 1035.863191662842,
"volume_molar": 10.061474110155633,
"formula_full": "Cs4 Cu4 Si16 O38",
"formula_reduced": "Cs2Cu2Si8O19",
"formula_anonymous": "A2B2C8D19",
"energy": -472.71511158,
"energy_per_atom": -7.624437283548387,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.60911158,
"band_gap": 0.7552000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9943832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.487000Z",
"spacegroup": 11
}
]
}