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{
"id": "mp-1095204",
"created_at": "2022-09-04T14:48:08.676180Z",
"structure_string": "Tm4 Ni4 Sn2\n1.0\n7.272591 0.000000 0.000000\n0.000000 7.272591 0.000000\n0.000000 0.000000 3.666728\nTm Ni Sn\n4 4 2\ndirect\n0.673794 0.173794 0.500000 Tm\n0.326206 0.826206 0.500000 Tm\n0.173794 0.326206 0.500000 Tm\n0.826206 0.673794 0.500000 Tm\n0.879040 0.379040 0.000000 Ni\n0.120960 0.620960 0.000000 Ni\n0.379040 0.120960 0.000000 Ni\n0.620960 0.879040 0.000000 Ni\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "mp-29498",
"created_at": "2022-09-04T14:48:08.682958Z",
"structure_string": "W12 Br24\n1.0\n6.058848 -8.014446 0.000000\n6.058848 8.014446 0.000000\n0.000000 0.000000 12.122426\nW Br\n12 24\ndirect\n0.069752 0.069752 0.861912 W\n0.430248 0.430248 0.361912 W\n0.569752 0.569752 0.638088 W\n0.930248 0.930248 0.138088 W\n0.861847 0.861847 0.930340 W\n0.638153 0.638153 0.430340 W\n0.361847 0.361847 0.569660 W\n0.138153 0.138153 0.069660 W\n0.382665 0.617335 0.500000 W\n0.117335 0.882665 0.000000 W\n0.617335 0.382665 0.500000 W\n0.882665 0.117335 0.000000 W\n0.655890 0.655890 0.844157 Br\n0.844110 0.844110 0.344157 Br\n0.155890 0.155890 0.655843 Br\n0.344110 0.344110 0.155843 Br\n0.221700 0.778300 0.500000 Br\n0.278300 0.721700 0.000000 Br\n0.778300 0.221700 0.500000 Br\n0.721700 0.278300 0.000000 Br\n0.324668 0.091934 0.930911 Br\n0.175332 0.408066 0.430911 Br\n0.591934 0.824668 0.569089 Br\n0.908066 0.675332 0.069089 Br\n0.952760 0.185457 0.208178 Br\n0.547240 0.314543 0.708178 Br\n0.685457 0.452760 0.291822 Br\n0.814543 0.047240 0.791822 Br\n0.047240 0.814543 0.791822 Br\n0.452760 0.685457 0.291822 Br\n0.314543 0.547240 0.708178 Br\n0.185457 0.952760 0.208178 Br\n0.091934 0.324668 0.930911 Br\n0.408066 0.175332 0.430911 Br\n0.824668 0.591934 0.569089 Br\n0.675332 0.908066 0.069089 Br\n",
"nsites": 36,
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"elements": [
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"density": 5.816491026869926,
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"volume": 1177.2890421860554,
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"formula_full": "W12 Br24",
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"energy": -225.34429792,
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"spacegroup": 64
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{
"id": "mp-1208681",
"created_at": "2022-09-04T14:48:08.684190Z",
"structure_string": "Sr4 Mn4 Sb8\n1.0\n4.451070 0.000000 0.000000\n0.000000 4.515819 0.000000\n0.000000 0.000000 22.626019\nSr Mn Sb\n4 4 8\ndirect\n0.250000 0.725031 0.118859 Sr\n0.750000 0.274969 0.881141 Sr\n0.750000 0.225031 0.381141 Sr\n0.250000 0.774969 0.618859 Sr\n0.250000 0.223421 0.250058 Mn\n0.750000 0.776579 0.749942 Mn\n0.750000 0.723421 0.249942 Mn\n0.250000 0.276579 0.750058 Mn\n0.250000 0.725536 0.319157 Sb\n0.750000 0.274464 0.680843 Sb\n0.750000 0.225536 0.180843 Sb\n0.250000 0.774464 0.819157 Sb\n0.250000 0.214693 0.001622 Sb\n0.750000 0.785307 0.998378 Sb\n0.750000 0.714693 0.498378 Sb\n0.250000 0.285307 0.501622 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mn-Sb-Sr",
"density": 5.638649452777771,
"density_atomic": 0.03518121908502664,
"volume": 454.7881061577456,
"volume_molar": 17.117487445348544,
"formula_full": "Sr4 Mn4 Sb8",
"formula_reduced": "SrMnSb2",
"formula_anonymous": "ABC2",
"energy": -84.92330226,
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"spacegroup": 62
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{
"id": "mp-976347",
"created_at": "2022-09-04T14:48:08.684692Z",
"structure_string": "Kr4\n1.0\n2.234396 -3.870087 0.000000\n2.234396 3.870087 0.000000\n0.000000 0.000000 15.054944\nKr\n4\ndirect\n0.000000 0.000000 0.000000 Kr\n0.333333 0.666667 0.250000 Kr\n0.000000 0.000000 0.500000 Kr\n0.666667 0.333333 0.750000 Kr\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.015362785891887023,
"volume": 260.3694426355555,
"volume_molar": 39.199535828851516,
"formula_full": "Kr4",
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"updated_at": "2021-11-28T01:38:25.266000Z",
"spacegroup": 194
},
{
"id": "mp-758473",
"created_at": "2022-09-04T14:48:08.685203Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n5.032430 0.000000 0.000000\n0.000000 6.340912 0.000000\n0.000000 0.142252 10.811580\nLi Co Si O\n8 4 4 16\ndirect\n0.314131 0.000082 0.086502 Li\n0.185869 0.000082 0.586502 Li\n0.812960 0.768242 0.169467 Li\n0.687040 0.768242 0.669467 Li\n0.312960 0.231758 0.330533 Li\n0.187040 0.231758 0.830533 Li\n0.814131 0.999918 0.413498 Li\n0.685869 0.999918 0.913498 Li\n0.803338 0.493339 0.404827 Co\n0.696662 0.493339 0.904827 Co\n0.303338 0.506661 0.095173 Co\n0.196662 0.506661 0.595173 Co\n0.315752 0.758354 0.338320 Si\n0.184248 0.758354 0.838320 Si\n0.815752 0.241646 0.161680 Si\n0.684248 0.241646 0.661680 Si\n0.206619 0.965926 0.407752 O\n0.293381 0.965926 0.907752 O\n0.645268 0.749989 0.337945 O\n0.854732 0.749989 0.837945 O\n0.206842 0.751422 0.193164 O\n0.293158 0.751422 0.693164 O\n0.210702 0.533551 0.408881 O\n0.289298 0.533551 0.908881 O\n0.710702 0.466449 0.091119 O\n0.789298 0.466449 0.591119 O\n0.706842 0.248578 0.306836 O\n0.793158 0.248578 0.806836 O\n0.145268 0.250011 0.162055 O\n0.354732 0.250011 0.662055 O\n0.706619 0.034074 0.092248 O\n0.793381 0.034074 0.592248 O\n",
"nsites": 32,
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"elements": [
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"chemical_system": "Co-Li-O-Si",
"density": 3.174728707177461,
"density_atomic": 0.09275372146712611,
"volume": 344.9996344496159,
"volume_molar": 6.492613627512912,
"formula_full": "Li8 Co4 Si4 O16",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -224.34596116,
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"spacegroup": 14
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{
"id": "mp-1188813",
"created_at": "2022-09-04T14:48:08.687753Z",
"structure_string": "Ge6 Mo10\n1.0\n0.000000 0.000000 -5.129205\n-3.738022 -6.474444 0.000000\n-3.741179 6.476267 0.000000\nGe Mo\n6 10\ndirect\n0.750003 0.606437 0.000000 Ge\n0.749999 0.392333 0.392040 Ge\n0.749999 0.000294 0.607960 Ge\n0.250003 0.393563 0.000000 Ge\n0.249999 0.607667 0.607960 Ge\n0.249999 0.999706 0.392040 Ge\n0.499999 0.332938 0.665876 Mo\n0.499999 0.667062 0.334124 Mo\n0.999999 0.667062 0.334124 Mo\n0.999999 0.332938 0.665876 Mo\n0.749997 0.232654 0.000000 Mo\n0.750002 0.766479 0.767774 Mo\n0.750002 0.998705 0.232226 Mo\n0.249997 0.767346 0.000000 Mo\n0.250002 0.233521 0.232226 Mo\n0.250002 0.001295 0.767774 Mo\n",
"nsites": 16,
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"elements": [
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"density": 9.326724826250171,
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"volume": 248.40987275213507,
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"formula_full": "Ge6 Mo10",
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{
"id": "mp-1218254",
"created_at": "2022-09-04T14:48:08.691370Z",
"structure_string": "Sr1 La3 Ni2 O8\n1.0\n-0.000026 5.440674 -0.000068\n5.455976 -0.000026 -0.000430\n0.000521 2.720425 -6.356137\nSr La Ni O\n1 3 2 8\ndirect\n0.641680 0.999996 0.716634 Sr\n0.137621 0.500009 0.724880 La\n0.859233 0.499986 0.281615 La\n0.362307 0.999999 0.275384 La\n0.504545 0.499953 0.990822 Ni\n0.002826 0.000038 0.994297 Ni\n0.319914 0.499950 0.360140 O\n0.835262 0.999983 0.329445 O\n0.174856 0.000037 0.650338 O\n0.675724 0.500084 0.648598 O\n0.744341 0.257983 0.006953 O\n0.248686 0.742014 0.006976 O\n0.248657 0.258003 0.006931 O\n0.744350 0.741964 0.006986 O\n",
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{
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"structure_string": "Pd2 Se4\n1.0\n5.751231 0.000000 0.000000\n0.000000 5.897222 0.000000\n0.000000 0.052527 20.191644\nPd Se\n2 4\ndirect\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.610351 0.618085 0.962526 Se\n0.889649 0.118085 0.962526 Se\n0.389649 0.381915 0.037474 Se\n0.110351 0.881915 0.037474 Se\n",
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{
"id": "mp-1212627",
"created_at": "2022-09-04T14:48:08.699076Z",
"structure_string": "Mn2 C12 O12\n1.0\n7.471115 4.663072 0.000000\n-7.471115 4.663072 0.000000\n0.000000 0.691247 19.943715\nMn C O\n2 12 12\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.483972 0.108435 0.744573 C\n0.516028 0.891565 0.255427 C\n0.728961 0.027813 0.499439 C\n0.891565 0.516028 0.755427 C\n0.271039 0.972187 0.500561 C\n0.108435 0.483972 0.244573 C\n0.106733 0.893879 0.500364 C\n0.972187 0.271039 0.000561 C\n0.893267 0.106121 0.499636 C\n0.027813 0.728961 0.999439 C\n0.106121 0.893267 0.999636 C\n0.893879 0.106733 0.000364 C\n0.470245 0.661863 0.748051 O\n0.529755 0.338137 0.251949 O\n0.956719 0.815362 0.500154 O\n0.338137 0.529755 0.751949 O\n0.043281 0.184638 0.499846 O\n0.661863 0.470245 0.248051 O\n0.374790 0.041534 0.782591 O\n0.184638 0.043281 0.999846 O\n0.625210 0.958466 0.217409 O\n0.815362 0.956719 0.000154 O\n0.958466 0.625210 0.717409 O\n0.041534 0.374790 0.282591 O\n",
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"volume": 1389.6121338708044,
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"formula_full": "Mn2 C12 O12",
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{
"id": "mp-556176",
"created_at": "2022-09-04T14:48:08.702269Z",
"structure_string": "Li4 Zr2 F12\n1.0\n3.975619 5.147661 0.000000\n-3.975619 5.147661 0.000000\n0.000000 2.108350 4.741235\nLi Zr F\n4 2 12\ndirect\n0.703569 0.865178 0.909837 Li\n0.134822 0.296431 0.590163 Li\n0.296431 0.134822 0.090163 Li\n0.865178 0.703569 0.409837 Li\n0.682749 0.317251 0.250000 Zr\n0.317251 0.682749 0.750000 Zr\n0.000396 0.250077 0.996526 F\n0.886598 0.370089 0.442706 F\n0.370089 0.886598 0.942706 F\n0.113402 0.629911 0.557294 F\n0.250077 0.000396 0.496526 F\n0.571357 0.670070 0.352225 F\n0.629911 0.113402 0.057294 F\n0.329930 0.428643 0.147775 F\n0.999604 0.749923 0.003474 F\n0.749923 0.999604 0.503474 F\n0.428643 0.329930 0.647775 F\n0.670070 0.571357 0.852225 F\n",
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{
"id": "mp-557812",
"created_at": "2022-09-04T14:48:08.707424Z",
"structure_string": "Ti18 O6\n1.0\n2.578154 -4.465494 0.000000\n2.578154 4.465494 0.000000\n0.000000 0.000000 14.284340\nTi O\n18 6\ndirect\n0.661484 0.661098 0.255286 Ti\n0.662130 0.662100 0.921602 Ti\n0.667161 0.994558 0.411442 Ti\n0.667161 0.672603 0.588558 Ti\n0.337900 0.337870 0.078398 Ti\n0.662130 0.000030 0.078398 Ti\n0.337900 0.000030 0.921602 Ti\n0.999614 0.661098 0.744714 Ti\n0.005442 0.672603 0.411442 Ti\n0.999614 0.338516 0.255286 Ti\n0.338902 0.000386 0.255286 Ti\n0.005442 0.332839 0.588558 Ti\n0.661484 0.000386 0.744714 Ti\n0.999970 0.337870 0.921602 Ti\n0.999970 0.662100 0.078398 Ti\n0.338902 0.338516 0.744714 Ti\n0.327397 0.994558 0.588558 Ti\n0.327397 0.332839 0.411442 Ti\n0.333333 0.666667 0.166550 O\n0.666667 0.333333 0.833186 O\n0.666667 0.333333 0.166814 O\n0.333333 0.666667 0.833450 O\n0.000000 0.000000 0.500000 O\n0.333333 0.666667 0.500000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.834658283147383,
"density_atomic": 0.07296972367907598,
"volume": 328.90353409522345,
"volume_molar": 8.25293074492873,
"formula_full": "Ti18 O6",
"formula_reduced": "Ti3O",
"formula_anonymous": "AB3",
"energy": -209.35583462,
"energy_per_atom": -8.723159775833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.23383462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.110000Z",
"spacegroup": 149
},
{
"id": "mp-1174191",
"created_at": "2022-09-04T14:48:08.713624Z",
"structure_string": "Li8 Co6 O14\n1.0\n5.089581 0.000000 0.000000\n0.721725 6.408586 0.000000\n1.556442 0.219809 7.564385\nLi Co O\n8 6 14\ndirect\n0.651313 0.722684 0.210762 Li\n0.348687 0.277316 0.789238 Li\n0.074171 0.856938 0.352987 Li\n0.500000 0.000000 0.500000 Li\n0.216045 0.573256 0.071725 Li\n0.925829 0.143062 0.647013 Li\n0.783955 0.426744 0.928275 Li\n0.000000 0.000000 0.000000 Li\n0.574750 0.858923 0.862008 Co\n0.425250 0.141077 0.137992 Co\n0.285314 0.432329 0.428988 Co\n0.714686 0.567671 0.571012 Co\n0.138800 0.720258 0.722184 Co\n0.861200 0.279742 0.277816 Co\n0.866520 0.724510 0.950097 O\n0.610917 0.302078 0.536108 O\n0.348363 0.875394 0.094684 O\n0.730749 0.024555 0.244959 O\n0.467642 0.594191 0.819328 O\n0.190438 0.152287 0.375271 O\n0.041713 0.435783 0.673674 O\n0.389083 0.697922 0.463892 O\n0.133480 0.275490 0.049903 O\n0.809562 0.847713 0.624729 O\n0.269251 0.975445 0.755041 O\n0.958287 0.564217 0.326326 O\n0.651637 0.124606 0.905316 O\n0.532358 0.405809 0.180672 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.261047884329572,
"density_atomic": 0.11348544354406329,
"volume": 246.72767824296662,
"volume_molar": 5.306531456311196,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -174.9737967,
"energy_per_atom": -6.249064167857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.5277967,
"band_gap": 0.7812000000000001,
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"is_magnetic": true,
"total_magnetization": 1.9746058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.906000Z",
"spacegroup": 2
}
]
}