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{
"id": "mp-1103922",
"created_at": "2022-09-04T14:41:08.287431Z",
"structure_string": "K2 Mn2 Cl6 O4\n1.0\n6.476114 0.000000 0.000000\n-2.558360 6.269875 0.000000\n-0.085896 -2.996442 8.481736\nK Mn Cl O\n2 2 6 4\ndirect\n0.935105 0.634969 0.788850 K\n0.064895 0.365031 0.211150 K\n0.623490 0.969178 0.682661 Mn\n0.376510 0.030822 0.317339 Mn\n0.738047 0.189214 0.480856 Cl\n0.261953 0.810786 0.519144 Cl\n0.486012 0.744763 0.831808 Cl\n0.513988 0.255237 0.168192 Cl\n0.987938 0.165146 0.818460 Cl\n0.012062 0.834854 0.181540 Cl\n0.288045 0.227646 0.436532 O\n0.711955 0.772354 0.563468 O\n0.566829 0.192275 0.797358 O\n0.433171 0.807725 0.202642 O\n",
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"formula_full": "K2 Mn2 Cl6 O4",
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{
"id": "mp-1103923",
"created_at": "2022-09-04T14:44:59.993176Z",
"structure_string": "Tl1 Mo6 Se8\n1.0\n4.977331 -4.871051 0.000000\n4.977331 4.871051 0.000000\n0.210292 0.000000 6.961088\nTl Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.756760 0.579206 0.437760 Mo\n0.437760 0.756760 0.579206 Mo\n0.579206 0.437760 0.756760 Mo\n0.243240 0.420794 0.562240 Mo\n0.562240 0.243240 0.420794 Mo\n0.420794 0.562240 0.243240 Mo\n0.752749 0.752749 0.752749 Se\n0.247251 0.247251 0.247251 Se\n0.259450 0.609586 0.878695 Se\n0.878695 0.259450 0.609586 Se\n0.609586 0.878695 0.259450 Se\n0.740550 0.390414 0.121305 Se\n0.121305 0.740550 0.390414 Se\n0.390414 0.121305 0.740550 Se\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Mo-Se-Tl",
"density": 6.944903380696857,
"density_atomic": 0.04443906776049493,
"volume": 337.5408341336668,
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"formula_full": "Tl1 Mo6 Se8",
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"updated_at": "2021-11-28T01:36:44.926000Z",
"spacegroup": 148
},
{
"id": "mp-1103927",
"created_at": "2022-09-04T14:40:05.170237Z",
"structure_string": "K2 Cr2 Ni1 O10\n1.0\n-0.032941 0.112323 5.513962\n6.337183 -0.047097 -1.841155\n-2.953564 6.895064 -0.701062\nK Cr Ni O\n2 2 1 10\ndirect\n0.291461 0.679119 0.263591 K\n0.708539 0.320881 0.736409 K\n0.361436 0.704288 0.775481 Cr\n0.638564 0.295712 0.224519 Cr\n0.000000 0.000000 0.000000 Ni\n0.134864 0.736533 0.918057 O\n0.865136 0.263467 0.081943 O\n0.643942 0.757488 0.919644 O\n0.356058 0.242512 0.080356 O\n0.393166 0.874387 0.659382 O\n0.606834 0.125613 0.340618 O\n0.267262 0.436150 0.622751 O\n0.732738 0.563850 0.377249 O\n0.969090 0.994198 0.766016 O\n0.030910 0.005802 0.233984 O\n",
"nsites": 15,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Cr-K-Ni-O",
"density": 2.7637507896021014,
"density_atomic": 0.06227744233617525,
"volume": 240.85767554533808,
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"formula_full": "K2 Cr2 Ni1 O10",
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"formula_anonymous": "AB2C2D10",
"energy": -97.41256782,
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"spacegroup": 2
},
{
"id": "mp-1103928",
"created_at": "2022-09-04T14:45:22.942861Z",
"structure_string": "Yb4 Sn4 Au6\n1.0\n15.854107 -2.418222 0.000000\n15.854107 2.418222 0.000000\n15.485256 0.000000 4.172211\nYb Sn Au\n4 4 6\ndirect\n0.577540 0.577540 0.577540 Yb\n0.422460 0.422460 0.422460 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.874178 0.874178 0.874178 Sn\n0.125822 0.125822 0.125822 Sn\n0.708495 0.708495 0.708495 Sn\n0.291505 0.291505 0.291505 Sn\n0.935089 0.935089 0.935089 Au\n0.064911 0.064911 0.064911 Au\n0.797918 0.797918 0.797918 Au\n0.202082 0.202082 0.202082 Au\n0.643286 0.643286 0.643286 Au\n0.356714 0.356714 0.356714 Au\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Au-Sn-Yb",
"density": 12.191603083723598,
"density_atomic": 0.04376166360872914,
"volume": 319.9147117708619,
"volume_molar": 13.761224467706853,
"formula_full": "Yb4 Sn4 Au6",
"formula_reduced": "Yb2Sn2Au3",
"formula_anonymous": "A2B2C3",
"energy": -51.82247676,
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"updated_at": "2021-11-28T01:37:06.535000Z",
"spacegroup": 166
},
{
"id": "mp-1103929",
"created_at": "2022-09-04T14:41:24.492643Z",
"structure_string": "Yb1 Ga8 Cu4\n1.0\n-4.448606 4.448606 2.604871\n4.448606 -4.448606 2.604871\n4.448606 4.448606 -2.604871\nYb Ga Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.345829 0.345829 Ga\n0.000000 0.654171 0.654171 Ga\n0.654171 0.000000 0.654171 Ga\n0.345829 0.000000 0.345829 Ga\n0.500000 0.283985 0.783985 Ga\n0.500000 0.716015 0.216015 Ga\n0.716015 0.500000 0.216015 Ga\n0.283985 0.500000 0.783985 Ga\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n",
"nsites": 13,
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"elements": [
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"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Yb",
"density": 7.932220104792583,
"density_atomic": 0.06304479743812443,
"volume": 206.202581787322,
"volume_molar": 9.552161327682043,
"formula_full": "Yb1 Ga8 Cu4",
"formula_reduced": "Yb(Ga2Cu)4",
"formula_anonymous": "AB4C8",
"energy": -45.14948993,
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"updated_at": "2021-11-28T01:35:22.084000Z",
"spacegroup": 139
},
{
"id": "mp-1103931",
"created_at": "2022-09-04T14:42:23.290804Z",
"structure_string": "U1 Br4 N2 O4\n1.0\n6.684278 -0.506105 0.808391\n-4.289501 4.645989 -2.519795\n3.489602 0.707699 12.740499\nU Br N O\n1 4 2 4\ndirect\n0.000000 0.000000 0.000000 U\n0.791428 0.731290 0.600930 Br\n0.208572 0.268710 0.399070 Br\n0.678011 0.582072 0.139912 Br\n0.321989 0.417928 0.860088 Br\n0.118556 0.824095 0.593022 N\n0.881444 0.175905 0.406978 N\n0.782773 0.098108 0.061168 O\n0.217227 0.901892 0.938832 O\n0.321435 0.416909 0.127214 O\n0.678565 0.583091 0.872786 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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"N",
"O"
],
"chemical_system": "Br-N-O-U",
"density": 2.9250404551397677,
"density_atomic": 0.029825797923083413,
"volume": 368.8082387055485,
"volume_molar": 20.191046608477215,
"formula_full": "U1 Br4 N2 O4",
"formula_reduced": "UBr4(NO2)2",
"formula_anonymous": "AB2C4D4",
"energy": -61.07456631,
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"updated_at": "2021-11-28T01:35:46.608000Z",
"spacegroup": 2
},
{
"id": "mp-1103932",
"created_at": "2022-09-04T14:47:20.659113Z",
"structure_string": "Dy4 Te10\n1.0\n2.185586 -21.965683 0.000000\n2.185586 21.965683 0.000000\n0.000000 0.000000 4.373701\nDy Te\n4 10\ndirect\n0.098029 0.901971 0.750000 Dy\n0.901971 0.098029 0.250000 Dy\n0.307315 0.692685 0.750000 Dy\n0.692685 0.307315 0.250000 Dy\n0.958430 0.041570 0.750000 Te\n0.041570 0.958430 0.250000 Te\n0.541774 0.458226 0.750000 Te\n0.458226 0.541774 0.250000 Te\n0.749997 0.250003 0.750000 Te\n0.250003 0.749997 0.250000 Te\n0.172468 0.827532 0.750000 Te\n0.827532 0.172468 0.250000 Te\n0.379896 0.620104 0.750000 Te\n0.620104 0.379896 0.250000 Te\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Dy-Te",
"density": 7.615767599498164,
"density_atomic": 0.03333775404655475,
"volume": 419.94430639957324,
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"formula_full": "Dy4 Te10",
"formula_reduced": "Dy2Te5",
"formula_anonymous": "A2B5",
"energy": -67.7863187,
"energy_per_atom": -4.841879907142856,
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"updated_at": "2021-11-28T01:38:06.640000Z",
"spacegroup": 63
},
{
"id": "mp-1103933",
"created_at": "2022-09-04T14:43:23.145676Z",
"structure_string": "Li2 Mo6 Se6\n1.0\n4.492661 -7.781517 0.000000\n4.492661 7.781517 0.000000\n0.000000 0.000000 4.526413\nLi Mo Se\n2 6 6\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.967798 0.814839 0.750000 Mo\n0.847041 0.032202 0.750000 Mo\n0.185161 0.152959 0.750000 Mo\n0.032202 0.185161 0.250000 Mo\n0.152959 0.967798 0.250000 Mo\n0.814839 0.847041 0.250000 Mo\n0.303135 0.937262 0.750000 Se\n0.634127 0.696865 0.750000 Se\n0.062738 0.365873 0.750000 Se\n0.696865 0.062738 0.250000 Se\n0.365873 0.303135 0.250000 Se\n0.937262 0.634127 0.250000 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mo",
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],
"chemical_system": "Li-Mo-Se",
"density": 5.5788600400301505,
"density_atomic": 0.04423600948216516,
"volume": 316.4842435808873,
"volume_molar": 13.613661879758785,
"formula_full": "Li2 Mo6 Se6",
"formula_reduced": "Li(MoSe)3",
"formula_anonymous": "AB3C3",
"energy": -100.9178302,
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"updated_at": "2021-11-28T01:36:14.540000Z",
"spacegroup": 176
},
{
"id": "mp-1103934",
"created_at": "2022-09-04T14:47:00.462167Z",
"structure_string": "Pr3 Al12\n1.0\n-2.158466 5.679504 6.396071\n2.158466 -5.679504 6.396071\n2.158466 5.679504 -6.396071\nPr Al\n3 12\ndirect\n0.996037 0.000000 0.996037 Pr\n0.334441 0.333443 0.000998 Pr\n0.667555 0.666557 0.000998 Pr\n0.390012 0.000000 0.390012 Al\n0.614058 0.000000 0.614058 Al\n0.749993 0.500000 0.249993 Al\n0.252343 0.500000 0.752343 Al\n0.083576 0.836307 0.247269 Al\n0.410963 0.163693 0.247269 Al\n0.054707 0.668790 0.385917 Al\n0.717127 0.331210 0.385917 Al\n0.274513 0.664483 0.610030 Al\n0.945547 0.335517 0.610030 Al\n0.579953 0.830389 0.749564 Al\n0.919175 0.169611 0.749564 Al\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.9523085559737714,
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"volume": 313.63815409024835,
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"formula_full": "Pr3 Al12",
"formula_reduced": "PrAl4",
"formula_anonymous": "AB4",
"energy": -63.93825599,
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"updated_at": "2021-11-28T01:37:53.762000Z",
"spacegroup": 44
},
{
"id": "mp-1103936",
"created_at": "2022-09-04T14:39:47.151338Z",
"structure_string": "Er1 Mn6 Sn6\n1.0\n2.726940 -4.723199 0.000000\n2.726940 4.723199 0.000000\n0.000000 0.000000 9.002830\nEr Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.751392 Mn\n0.500000 0.000000 0.751392 Mn\n0.000000 0.500000 0.751392 Mn\n0.500000 0.500000 0.248608 Mn\n0.500000 0.000000 0.248608 Mn\n0.000000 0.500000 0.248608 Mn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.666653 Sn\n0.000000 0.000000 0.333347 Sn\n",
"nsites": 13,
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"elements": [
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],
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"density": 8.657797539896654,
"density_atomic": 0.05605604858812154,
"volume": 231.9107451814708,
"volume_molar": 10.74307039414853,
"formula_full": "Er1 Mn6 Sn6",
"formula_reduced": "Er(MnSn)6",
"formula_anonymous": "AB6C6",
"energy": -85.3745346,
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"updated_at": "2021-11-28T01:34:42.807000Z",
"spacegroup": 191
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{
"id": "mp-1103938",
"created_at": "2022-09-04T14:42:14.692452Z",
"structure_string": "Sc1 Fe6 Sn6\n1.0\n2.689304 -4.658012 0.000000\n2.689304 4.658012 0.000000\n0.000000 0.000000 8.913453\nSc Fe Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.754507 Fe\n0.500000 0.000000 0.754507 Fe\n0.000000 0.500000 0.754507 Fe\n0.500000 0.500000 0.245493 Fe\n0.500000 0.000000 0.245493 Fe\n0.000000 0.500000 0.245493 Fe\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.666671 Sn\n0.000000 0.000000 0.333329 Sn\n",
"nsites": 13,
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"elements": [
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"density": 8.122111635311256,
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"volume": 223.31426976296436,
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"formula_full": "Sc1 Fe6 Sn6",
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"formula_anonymous": "AB6C6",
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"spacegroup": 191
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{
"id": "mp-1103939",
"created_at": "2022-09-04T14:45:11.300420Z",
"structure_string": "Mn6 Si7\n1.0\n-2.425099 -4.200394 0.000000\n-4.850197 0.000000 0.000000\n-2.425099 -1.400131 -7.928748\nMn Si\n6 7\ndirect\n0.834582 0.834582 0.496253 Mn\n0.165418 0.165418 0.503747 Mn\n0.662218 0.662218 0.013347 Mn\n0.337782 0.337782 0.986653 Mn\n0.549235 0.549235 0.352294 Mn\n0.450765 0.450765 0.647706 Mn\n0.000000 0.000000 0.000000 Si\n0.914421 0.914421 0.749365 Si\n0.421793 0.914421 0.749365 Si\n0.914421 0.421793 0.749365 Si\n0.085579 0.085579 0.250635 Si\n0.578207 0.085579 0.250635 Si\n0.085579 0.578207 0.250635 Si\n",
"nsites": 13,
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"elements": [
"Mn",
"Si"
],
"chemical_system": "Mn-Si",
"density": 5.409635607656864,
"density_atomic": 0.08048025232760136,
"volume": 161.53030866606196,
"volume_molar": 7.482755813794407,
"formula_full": "Mn6 Si7",
"formula_reduced": "Mn6Si7",
"formula_anonymous": "A6B7",
"energy": -91.29450769,
"energy_per_atom": -7.022654437692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.79150769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.7459548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.013000Z",
"spacegroup": 166
}
]
}