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"results": [
{
"id": "mp-1217371",
"created_at": "2022-09-04T14:48:30.957094Z",
"structure_string": "Te3 Mo2 Se1\n1.0\n1.749751 -3.030657 0.000000\n1.749751 3.030657 0.000000\n0.000000 0.000000 15.095058\nTe Mo Se\n3 2 1\ndirect\n0.333333 0.666667 0.872749 Te\n0.333333 0.666667 0.629771 Te\n0.666667 0.333333 0.366065 Te\n0.666667 0.333333 0.751162 Mo\n0.333333 0.666667 0.243311 Mo\n0.666667 0.333333 0.136943 Se\n",
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{
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"structure_string": "Tl1 Sb1 Te2\n1.0\n8.004945 -2.251186 0.000000\n8.004945 2.251186 0.000000\n7.371856 0.000000 3.847430\nTl Sb Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n0.760739 0.760739 0.760739 Te\n0.239261 0.239261 0.239261 Te\n",
"nsites": 4,
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"elements": [
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"volume": 138.66614889633908,
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"formula_full": "Tl1 Sb1 Te2",
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{
"id": "mp-1206890",
"created_at": "2022-09-04T14:48:30.961190Z",
"structure_string": "Pu2 Te1 O2\n1.0\n-1.992272 1.992272 6.273179\n1.992272 -1.992272 6.273179\n1.992272 1.992272 -6.273179\nPu Te O\n2 1 2\ndirect\n0.342235 0.342235 0.000000 Pu\n0.657765 0.657765 0.000000 Pu\n0.000000 0.000000 0.000000 Te\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 10.79717645399687,
"density_atomic": 0.05020246828669006,
"volume": 99.59669654979147,
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"formula_full": "Pu2 Te1 O2",
"formula_reduced": "Pu2TeO2",
"formula_anonymous": "AB2C2",
"energy": -56.03207728,
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"spacegroup": 139
},
{
"id": "mp-1175576",
"created_at": "2022-09-04T14:48:30.968371Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.115958 0.000000 0.000000\n2.444495 7.326176 0.000000\n0.878931 0.719512 7.650804\nLi Mn Co O\n9 2 5 16\ndirect\n0.511325 0.804485 0.061492 Li\n0.500621 0.444382 0.184023 Li\n0.507729 0.679700 0.447395 Li\n0.492271 0.320300 0.552605 Li\n0.499379 0.555618 0.815977 Li\n0.488675 0.195515 0.938508 Li\n0.487312 0.069174 0.311450 Li\n0.512688 0.930826 0.688550 Li\n0.000000 0.500000 0.000000 Li\n0.013452 0.867951 0.876406 Mn\n0.986548 0.132049 0.123594 Mn\n0.998422 0.740736 0.246769 Co\n0.995270 0.377131 0.371042 Co\n0.000000 0.000000 0.500000 Co\n0.004730 0.622869 0.628958 Co\n0.001578 0.259264 0.753231 Co\n0.221804 0.033512 0.917565 O\n0.236317 0.675158 0.025269 O\n0.204335 0.923315 0.280978 O\n0.232980 0.538927 0.407633 O\n0.245296 0.779999 0.673362 O\n0.236811 0.396420 0.770657 O\n0.213734 0.276304 0.161356 O\n0.215027 0.156896 0.524470 O\n0.763189 0.603580 0.229343 O\n0.754704 0.220001 0.326638 O\n0.767020 0.461073 0.592367 O\n0.795665 0.076685 0.719022 O\n0.763683 0.324842 0.974731 O\n0.778196 0.966488 0.082435 O\n0.784973 0.843104 0.475530 O\n0.786266 0.723696 0.838644 O\n",
"nsites": 32,
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"elements": [
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"chemical_system": "Co-Li-Mn-O",
"density": 4.186748567210574,
"density_atomic": 0.1115934190575773,
"volume": 286.7552609306594,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -209.10236218,
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"spacegroup": 2
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{
"id": "mp-694",
"created_at": "2022-09-04T14:48:30.988195Z",
"structure_string": "V1 Se2\n1.0\n1.676903 -2.904481 0.000000\n1.676903 2.904481 0.000000\n0.000000 0.000000 7.000427\nV Se\n1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.666667 0.333333 0.774935 Se\n0.333333 0.666667 0.225065 Se\n",
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"elements": [
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"density": 5.08600147515682,
"density_atomic": 0.04399367542540862,
"volume": 68.1916200679006,
"volume_molar": 13.688651156711272,
"formula_full": "V1 Se2",
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"formula_anonymous": "AB2",
"energy": -19.09464572,
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"updated_at": "2021-11-28T01:39:54.883000Z",
"spacegroup": 164
},
{
"id": "mp-1214786",
"created_at": "2022-09-04T14:48:30.990563Z",
"structure_string": "As4 Ru4 S4\n1.0\n5.950923 0.000000 0.000000\n0.000000 5.964659 0.000000\n0.000000 2.173931 5.600368\nAs Ru S\n4 4 4\ndirect\n0.873658 0.649031 0.628571 As\n0.126342 0.350969 0.371429 As\n0.373658 0.350969 0.871429 As\n0.626342 0.649031 0.128571 As\n0.494574 0.784326 0.703745 Ru\n0.505426 0.215674 0.296255 Ru\n0.994574 0.215674 0.796255 Ru\n0.005426 0.784326 0.203745 Ru\n0.127658 0.842849 0.815824 S\n0.872342 0.157151 0.184176 S\n0.627658 0.157151 0.684176 S\n0.372342 0.842849 0.315824 S\n",
"nsites": 12,
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"elements": [
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"density": 6.951908854591133,
"density_atomic": 0.06036632390537857,
"volume": 198.78633025276554,
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"formula_full": "As4 Ru4 S4",
"formula_reduced": "AsRuS",
"formula_anonymous": "ABC",
"energy": -80.31820804,
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"spacegroup": 14
},
{
"id": "mp-1191275",
"created_at": "2022-09-04T14:48:31.002869Z",
"structure_string": "Ho6 Si4 Ni12\n1.0\n-4.367238 4.367238 4.367238\n4.367238 -4.367238 4.367238\n4.367238 4.367238 -4.367238\nHo Si Ni\n6 4 12\ndirect\n0.716252 0.716252 0.000000 Ho\n0.283748 0.000000 0.283748 Ho\n0.000000 0.283748 0.283748 Ho\n0.283748 0.283748 0.000000 Ho\n0.716252 0.000000 0.716252 Ho\n0.000000 0.716252 0.716252 Ho\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.331058 0.331058 0.662116 Ni\n0.668942 0.000000 0.331058 Ni\n0.000000 0.668942 0.331058 Ni\n0.668942 0.331058 0.000000 Ni\n0.331058 0.662116 0.331058 Ni\n0.000000 0.331058 0.668942 Ni\n0.331058 0.668942 0.000000 Ni\n0.331058 0.000000 0.668942 Ni\n0.662116 0.331058 0.331058 Ni\n0.668942 0.668942 0.337884 Ni\n0.668942 0.337884 0.668942 Ni\n0.337884 0.668942 0.668942 Ni\n",
"nsites": 22,
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"elements": [
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"density": 9.002126598047333,
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"volume": 333.1812643082102,
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"formula_full": "Ho6 Si4 Ni12",
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"spacegroup": 229
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{
"id": "mp-23278",
"created_at": "2022-09-04T14:48:31.009738Z",
"structure_string": "Np2 Cl6\n1.0\n3.721233 -6.445365 0.000000\n3.721233 6.445365 0.000000\n0.000000 0.000000 4.308629\nNp Cl\n2 6\ndirect\n0.666667 0.333333 0.750000 Np\n0.333333 0.666667 0.250000 Np\n0.608727 0.694439 0.750000 Cl\n0.914288 0.608727 0.250000 Cl\n0.391273 0.305561 0.250000 Cl\n0.085712 0.391273 0.750000 Cl\n0.305561 0.914288 0.750000 Cl\n0.694439 0.085712 0.250000 Cl\n",
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],
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"density": 5.5172676496231094,
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"volume": 206.682390479156,
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"formula_full": "Np2 Cl6",
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{
"id": "mp-1101145",
"created_at": "2022-09-04T14:48:30.995718Z",
"structure_string": "Te16 Rh15\n1.0\n8.035723 0.000000 0.000000\n0.000000 9.092456 0.000000\n0.000000 1.955456 8.912133\nTe Rh\n16 15\ndirect\n0.246869 0.543639 0.286004 Te\n0.000000 0.284133 0.051114 Te\n0.747134 0.039619 0.790768 Te\n0.500000 0.793650 0.534944 Te\n0.000000 0.715867 0.948886 Te\n0.753131 0.456361 0.713996 Te\n0.500000 0.206350 0.465056 Te\n0.252866 0.960381 0.209232 Te\n0.500000 0.294722 0.036515 Te\n0.252866 0.039619 0.790768 Te\n0.000000 0.789276 0.539773 Te\n0.753131 0.543639 0.286004 Te\n0.747134 0.960381 0.209232 Te\n0.500000 0.705278 0.963485 Te\n0.246869 0.456361 0.713996 Te\n0.000000 0.210724 0.460227 Te\n0.234302 0.500000 0.000000 Rh\n0.000000 0.256345 0.764305 Rh\n0.739299 0.000000 0.500000 Rh\n0.500000 0.739153 0.261150 Rh\n0.000000 0.743655 0.235695 Rh\n0.765698 0.500000 0.000000 Rh\n0.500000 0.260847 0.738850 Rh\n0.260701 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.742072 0.256306 0.258551 Rh\n0.500000 0.000000 0.000000 Rh\n0.257928 0.743694 0.741449 Rh\n0.257928 0.256306 0.258551 Rh\n0.000000 0.000000 0.000000 Rh\n0.742072 0.743694 0.741449 Rh\n",
"nsites": 31,
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],
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"density": 9.142659390457956,
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"volume": 651.1601655371798,
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"formula_full": "Te16 Rh15",
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"formula_anonymous": "A15B16",
"energy": -170.83746458,
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"spacegroup": 10
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{
"id": "mp-1191103",
"created_at": "2022-09-04T14:48:31.010668Z",
"structure_string": "Te2 C4 Se4 Br4 N8\n1.0\n7.278187 0.000000 0.000000\n-0.146965 7.352285 0.000000\n-0.280849 -2.942293 10.907656\nTe C Se Br N\n2 4 4 4 8\ndirect\n0.171278 0.082200 0.108816 Te\n0.828722 0.917800 0.891184 Te\n0.686677 0.814653 0.182339 C\n0.313323 0.185347 0.817661 C\n0.317149 0.550276 0.330247 C\n0.682851 0.449724 0.669753 C\n0.062562 0.063488 0.321447 Se\n0.937438 0.936512 0.678553 Se\n0.983226 0.385021 0.256233 Se\n0.016774 0.614979 0.743767 Se\n0.309343 0.751633 0.988479 Br\n0.690657 0.248367 0.011521 Br\n0.273023 0.203503 0.483110 Br\n0.726977 0.796497 0.516890 Br\n0.817702 0.740581 0.122487 N\n0.182298 0.259419 0.877513 N\n0.558482 0.895380 0.243024 N\n0.441518 0.104620 0.756976 N\n0.480107 0.554579 0.326246 N\n0.519893 0.445421 0.673754 N\n0.140013 0.557739 0.346103 N\n0.859987 0.442261 0.653897 N\n",
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],
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"volume": 583.6829082214169,
"volume_molar": 15.977366511434246,
"formula_full": "Te2 C4 Se4 Br4 N8",
"formula_reduced": "TeC2Se2(BrN2)2",
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"spacegroup": 2
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{
"id": "mp-1025144",
"created_at": "2022-09-04T14:48:31.059533Z",
"structure_string": "Ce2 Ga2 Ge2\n1.0\n-2.129767 2.129767 7.352644\n2.129767 -2.129767 7.352644\n2.129767 2.129767 -7.352644\nCe Ga Ge\n2 2 2\ndirect\n0.582092 0.582092 0.000000 Ce\n0.332092 0.832092 0.500000 Ce\n0.165637 0.165637 0.000000 Ga\n0.915637 0.415637 0.500000 Ga\n0.999270 0.999270 0.000000 Ge\n0.749270 0.249270 0.500000 Ge\n",
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{
"id": "mp-734378",
"created_at": "2022-09-04T14:48:31.196481Z",
"structure_string": "Ni8 P8 O28\n1.0\n8.320367 0.000000 0.000000\n0.000000 6.988445 0.000000\n0.000000 3.645661 8.271848\nNi P O\n8 8 28\ndirect\n0.442588 0.305037 0.820706 Ni\n0.557412 0.694963 0.179294 Ni\n0.942588 0.694963 0.679294 Ni\n0.057412 0.305037 0.320706 Ni\n0.575640 0.769077 0.609304 Ni\n0.424360 0.230923 0.390696 Ni\n0.075640 0.230923 0.890696 Ni\n0.924360 0.769077 0.109304 Ni\n0.770580 0.059340 0.757064 P\n0.229420 0.940660 0.242936 P\n0.270580 0.940660 0.742936 P\n0.729420 0.059340 0.257064 P\n0.224985 0.528710 0.533993 P\n0.775015 0.471290 0.466007 P\n0.724985 0.471290 0.966007 P\n0.275015 0.528710 0.033993 P\n0.167124 0.749938 0.404101 O\n0.832876 0.250062 0.595899 O\n0.667124 0.250062 0.095899 O\n0.332876 0.749938 0.904101 O\n0.766831 0.623102 0.550147 O\n0.233169 0.376898 0.449853 O\n0.266831 0.376898 0.949853 O\n0.733169 0.623102 0.050147 O\n0.261897 0.121947 0.797664 O\n0.738103 0.878053 0.202336 O\n0.761897 0.878053 0.702336 O\n0.238103 0.121947 0.297664 O\n0.389469 0.550368 0.602301 O\n0.610531 0.449632 0.397699 O\n0.889469 0.449632 0.897699 O\n0.110531 0.550368 0.102301 O\n0.906648 0.022466 0.880084 O\n0.093352 0.977534 0.119916 O\n0.406648 0.977534 0.619916 O\n0.593352 0.022466 0.380084 O\n0.088787 0.477014 0.658671 O\n0.911213 0.522986 0.341329 O\n0.588787 0.522986 0.841329 O\n0.411213 0.477014 0.158671 O\n0.612045 0.114814 0.809157 O\n0.387955 0.885186 0.190843 O\n0.112045 0.885186 0.690843 O\n0.887955 0.114814 0.309157 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 4.0231748031325605,
"density_atomic": 0.0914801981562831,
"volume": 480.9784072049254,
"volume_molar": 6.582999251610588,
"formula_full": "Ni8 P8 O28",
"formula_reduced": "Ni2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -326.06132602,
"energy_per_atom": -7.4104846822727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.49732602,
"band_gap": 3.3708,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000847,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:00.515000Z",
"spacegroup": 14
}
]
}