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{
"id": "mp-1212184",
"created_at": "2022-09-04T14:42:58.191168Z",
"structure_string": "Mn24 Zn12 Si4 As8 O80\n1.0\n0.000000 8.546223 -0.000000\n0.000000 0.000000 11.501489\n15.096000 -4.273112 0.000000\nMn Zn Si As O\n24 12 4 8 80\ndirect\n0.098126 0.000000 0.196252 Mn\n0.901874 0.000000 0.803748 Mn\n0.401874 0.500000 0.803748 Mn\n0.598126 0.500000 0.196252 Mn\n0.410040 0.133826 0.309470 Mn\n0.589960 0.866174 0.690530 Mn\n0.089960 0.633826 0.690530 Mn\n0.600571 0.366174 0.690530 Mn\n0.910040 0.366174 0.309470 Mn\n0.399429 0.633826 0.309470 Mn\n0.899429 0.866174 0.309470 Mn\n0.100571 0.133826 0.690530 Mn\n0.198411 0.000000 0.396823 Mn\n0.801589 0.000000 0.603177 Mn\n0.301589 0.500000 0.603177 Mn\n0.698411 0.500000 0.396823 Mn\n0.312730 0.124233 0.096187 Mn\n0.687270 0.875767 0.903813 Mn\n0.187270 0.624233 0.903813 Mn\n0.716542 0.375767 0.903813 Mn\n0.812730 0.375767 0.096187 Mn\n0.283458 0.624233 0.096187 Mn\n0.783458 0.875767 0.096187 Mn\n0.216542 0.124233 0.903813 Mn\n0.402674 0.379017 0.000000 Zn\n0.597326 0.620983 1.000000 Zn\n0.097326 0.879017 1.000000 Zn\n0.902674 0.120983 0.000000 Zn\n0.434177 0.115383 0.592034 Zn\n0.565823 0.884617 0.407966 Zn\n0.065823 0.615383 0.407966 Zn\n0.342142 0.384617 0.407966 Zn\n0.934177 0.384617 0.592034 Zn\n0.657858 0.615383 0.592034 Zn\n0.157858 0.884617 0.592034 Zn\n0.842142 0.115383 0.407966 Zn\n0.636694 0.250000 0.500000 Si\n0.363306 0.750000 0.500000 Si\n0.863306 0.750000 0.500000 Si\n0.136694 0.250000 0.500000 Si\n0.212742 0.364926 0.198047 As\n0.787258 0.635074 0.801953 As\n0.287258 0.864926 0.801953 As\n0.514695 0.135074 0.801953 As\n0.712742 0.135074 0.198047 As\n0.485305 0.864926 0.198047 As\n0.985305 0.635074 0.198047 As\n0.014695 0.364926 0.801953 As\n0.743982 0.128318 0.505476 O\n0.256018 0.871682 0.494524 O\n0.756018 0.628318 0.494524 O\n0.738507 0.371682 0.494524 O\n0.243982 0.371682 0.505476 O\n0.261493 0.628318 0.505476 O\n0.761493 0.871682 0.505476 O\n0.238507 0.128318 0.494524 O\n0.347396 0.247247 0.204689 O\n0.652604 0.752753 0.795311 O\n0.152604 0.747247 0.795311 O\n0.642707 0.252753 0.795311 O\n0.847396 0.252753 0.204689 O\n0.357293 0.747247 0.204689 O\n0.857293 0.752753 0.204689 O\n0.142707 0.247247 0.795311 O\n0.051586 0.364022 0.108068 O\n0.948414 0.635978 0.891932 O\n0.448414 0.864022 0.891932 O\n0.443517 0.135978 0.891932 O\n0.551586 0.135978 0.108068 O\n0.556483 0.864022 0.108068 O\n0.056483 0.635978 0.108068 O\n0.943517 0.364022 0.891932 O\n0.177524 0.106872 0.298976 O\n0.822476 0.893128 0.701024 O\n0.322476 0.606872 0.701024 O\n0.378548 0.393128 0.701024 O\n0.677524 0.393128 0.298976 O\n0.621452 0.606872 0.298976 O\n0.121452 0.893128 0.298976 O\n0.878548 0.106872 0.701024 O\n0.422411 0.014677 0.395715 O\n0.577589 0.985323 0.604285 O\n0.077589 0.514677 0.604285 O\n0.526697 0.485323 0.604285 O\n0.922411 0.485323 0.395715 O\n0.473303 0.514677 0.395715 O\n0.973303 0.985323 0.395715 O\n0.026697 0.014677 0.604285 O\n0.359910 0.130148 0.703320 O\n0.640090 0.869852 0.296680 O\n0.140090 0.630148 0.296680 O\n0.156590 0.369852 0.296680 O\n0.859910 0.369852 0.703320 O\n0.843410 0.630148 0.703320 O\n0.343410 0.869852 0.703320 O\n0.656590 0.130148 0.296680 O\n0.095920 0.113598 0.106544 O\n0.904080 0.886402 0.893456 O\n0.404080 0.613598 0.893456 O\n0.489376 0.386402 0.893456 O\n0.595920 0.386402 0.106544 O\n0.510624 0.613598 0.106544 O\n0.010624 0.886402 0.106544 O\n0.989376 0.113598 0.893456 O\n0.273926 0.236705 1.000000 O\n0.726074 0.763295 0.000000 O\n0.226074 0.736705 0.000000 O\n0.773926 0.263295 1.000000 O\n0.257811 0.012402 0.000000 O\n0.742189 0.987598 1.000000 O\n0.242189 0.512402 1.000000 O\n0.757811 0.487598 0.000000 O\n0.486357 0.251730 0.409919 O\n0.513643 0.748270 0.590081 O\n0.013643 0.751730 0.590081 O\n0.576438 0.248270 0.590081 O\n0.986357 0.248270 0.409919 O\n0.423562 0.751730 0.409919 O\n0.923562 0.748270 0.409919 O\n0.076438 0.251730 0.590081 O\n0.636732 0.010826 0.804470 O\n0.363268 0.989174 0.195530 O\n0.863268 0.510826 0.195530 O\n0.332262 0.489174 0.195530 O\n0.136732 0.489174 0.804470 O\n0.667738 0.510826 0.804470 O\n0.167738 0.989174 0.804470 O\n0.832262 0.010826 0.195530 O\n",
"nsites": 128,
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"elements": [
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"As",
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],
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"density": 4.582707591655222,
"density_atomic": 0.08626205365135918,
"volume": 1483.8505992140053,
"volume_molar": 6.981216543185224,
"formula_full": "Mn24 Zn12 Si4 As8 O80",
"formula_reduced": "Mn6Zn3Si(AsO10)2",
"formula_anonymous": "AB2C3D6E20",
"energy": -933.91596464,
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"energy_uncorrected": -838.92396464,
"band_gap": 0.0059999999999997,
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"updated_at": "2021-11-28T01:36:04.183000Z",
"spacegroup": 64
},
{
"id": "mp-1186628",
"created_at": "2022-09-04T14:42:58.194039Z",
"structure_string": "Pm1 Pr1 Ir2\n1.0\n0.000000 3.552201 3.552201\n3.552201 0.000000 3.552201\n3.552201 3.552201 0.000000\nPm Pr Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
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"elements": [
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"density": 12.41717235242663,
"density_atomic": 0.04462080479309926,
"volume": 89.64428182206638,
"volume_molar": 13.496262086539826,
"formula_full": "Pm1 Pr1 Ir2",
"formula_reduced": "PmPrIr2",
"formula_anonymous": "ABC2",
"energy": -29.45192556,
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"band_gap": 0.0,
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"total_magnetization": 7.3e-06,
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"updated_at": "2021-11-28T01:36:05.426000Z",
"spacegroup": 225
},
{
"id": "mp-38017",
"created_at": "2022-09-04T14:42:58.197186Z",
"structure_string": "Na4 Pt2 O6\n1.0\n4.753720 2.873585 0.000000\n-4.753720 2.873585 0.000000\n0.000000 1.979830 5.098168\nNa Pt O\n4 2 6\ndirect\n0.914503 0.085497 0.750000 Na\n0.240513 0.759487 0.750000 Na\n0.085497 0.914503 0.250000 Na\n0.759487 0.240513 0.250000 Na\n0.584882 0.415118 0.750000 Pt\n0.415118 0.584882 0.250000 Pt\n0.232781 0.371077 0.002075 O\n0.767219 0.628923 0.997925 O\n0.628923 0.767219 0.497925 O\n0.500000 0.000000 0.000000 O\n0.371077 0.232781 0.502075 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Na-O-Pt",
"density": 6.892359463783736,
"density_atomic": 0.0861547967168657,
"volume": 139.28417751870657,
"volume_molar": 6.9899076888206535,
"formula_full": "Na4 Pt2 O6",
"formula_reduced": "Na2PtO3",
"formula_anonymous": "AB2C3",
"energy": -63.43821175,
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"updated_at": "2021-11-28T01:36:08.912000Z",
"spacegroup": 15
},
{
"id": "mp-1175157",
"created_at": "2022-09-04T14:42:58.205540Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.877101 0.000000 0.000000\n0.000000 5.828015 0.000000\n0.000000 2.869350 12.845778\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.155169 0.686951 Li\n0.500000 0.989709 0.511336 Li\n0.000000 0.829304 0.335714 Li\n0.500000 0.670405 0.160361 Li\n0.000000 0.516619 0.980268 Li\n0.500000 0.332630 0.831049 Li\n0.500000 0.842361 0.832410 Li\n0.000000 0.000237 0.992105 Mn\n0.000000 0.337573 0.329341 Mn\n0.000000 0.662717 0.686979 Co\n0.500000 0.499491 0.505484 Co\n0.500000 0.159949 0.162847 Co\n0.000000 0.720311 0.496739 O\n0.500000 0.561593 0.326280 O\n0.000000 0.397283 0.179277 O\n0.500000 0.229116 0.001780 O\n0.000000 0.078918 0.850405 O\n0.500000 0.899832 0.664673 O\n0.000000 0.588772 0.825831 O\n0.500000 0.433762 0.663757 O\n0.000000 0.282321 0.484634 O\n0.500000 0.106938 0.334022 O\n0.000000 0.931428 0.157243 O\n0.500000 0.773563 0.000514 O\n",
"nsites": 24,
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"volume": 215.39527943099154,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.26442477,
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"updated_at": "2021-11-28T01:36:00.697000Z",
"spacegroup": 6
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{
"id": "mp-1020590",
"created_at": "2022-09-04T14:42:58.210777Z",
"structure_string": "Na8 N3 O1\n1.0\n5.788327 0.000000 0.000000\n0.000000 5.788327 0.000000\n0.000000 0.000000 5.788327\nNa N O\n8 3 1\ndirect\n0.255949 0.744051 0.255949 Na\n0.744051 0.255949 0.255949 Na\n0.744051 0.744051 0.744051 Na\n0.255949 0.255949 0.744051 Na\n0.255949 0.744051 0.744051 Na\n0.744051 0.255949 0.744051 Na\n0.744051 0.744051 0.255949 Na\n0.255949 0.255949 0.255949 Na\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"density": 2.0715403154549716,
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"volume": 193.9363301548141,
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"formula_full": "Na8 N3 O1",
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"energy": -41.53859564,
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"spacegroup": 221
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{
"id": "mp-32352",
"created_at": "2022-09-04T14:42:58.224620Z",
"structure_string": "Li2 Ni2 P8 O24\n1.0\n6.766939 4.715058 0.000000\n-6.766939 4.715058 0.000000\n0.000000 1.693879 7.631875\nLi Ni P O\n2 2 8 24\ndirect\n0.500446 0.807928 0.259650 Li\n0.807928 0.500446 0.759650 Li\n0.126994 0.869331 0.745355 Ni\n0.869331 0.126994 0.245355 Ni\n0.766041 0.422343 0.382278 P\n0.050914 0.206703 0.819079 P\n0.947819 0.790589 0.166136 P\n0.790589 0.947819 0.666136 P\n0.422343 0.766041 0.882278 P\n0.206703 0.050914 0.319079 P\n0.242615 0.576779 0.634595 P\n0.576779 0.242615 0.134595 P\n0.845568 0.631457 0.322041 O\n0.126142 0.877573 0.236448 O\n0.366440 0.601293 0.781750 O\n0.841513 0.910211 0.165845 O\n0.089421 0.636530 0.694111 O\n0.352240 0.901491 0.801555 O\n0.877573 0.126142 0.736448 O\n0.910211 0.841513 0.665845 O\n0.344024 0.648335 0.455665 O\n0.010313 0.269499 0.984881 O\n0.367870 0.159439 0.161959 O\n0.080692 0.148097 0.330488 O\n0.631457 0.845568 0.822041 O\n0.636530 0.089421 0.194111 O\n0.709356 0.391470 0.574043 O\n0.727499 0.979601 0.498023 O\n0.648335 0.344024 0.955665 O\n0.979601 0.727499 0.998023 O\n0.269499 0.010313 0.484881 O\n0.148097 0.080692 0.830488 O\n0.601293 0.366440 0.281750 O\n0.159439 0.367870 0.661959 O\n0.901491 0.352240 0.301555 O\n0.391470 0.709356 0.074043 O\n",
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"formula_full": "Li2 Ni2 P8 O24",
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"spacegroup": 9
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{
"id": "mp-753947",
"created_at": "2022-09-04T14:42:58.238853Z",
"structure_string": "Lu2 H2 O4\n1.0\n3.390480 0.000000 0.000000\n0.000000 4.762341 0.000000\n0.000000 0.000000 5.364988\nLu H O\n2 2 4\ndirect\n0.000000 0.723468 0.982797 Lu\n0.500000 0.276532 0.482797 Lu\n0.500000 0.194581 0.963191 H\n0.000000 0.805419 0.463191 H\n0.500000 0.018233 0.852706 O\n0.000000 0.516023 0.624082 O\n0.000000 0.981767 0.352706 O\n0.500000 0.483977 0.124082 O\n",
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"formula_full": "Lu2 H2 O4",
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{
"id": "mp-1184632",
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"structure_string": "Hf3 Hg1\n1.0\n-2.167602 2.167602 4.578323\n2.167602 -2.167602 4.578323\n2.167602 2.167602 -4.578323\nHf Hg\n3 1\ndirect\n0.750000 0.250000 0.500000 Hf\n0.250000 0.750000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "mp-1217229",
"created_at": "2022-09-04T14:42:58.264457Z",
"structure_string": "Ti1 Si6 Mo2\n1.0\n2.355978 -4.044952 0.000000\n2.355978 4.044952 0.000000\n0.000000 0.000000 6.487054\nTi Si Mo\n1 6 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.157742 0.842258 0.500000 Si\n0.159973 0.324583 0.168826 Si\n0.675417 0.840027 0.831174 Si\n0.842258 0.157742 0.500000 Si\n0.840027 0.675417 0.168826 Si\n0.324583 0.159973 0.831174 Si\n0.500000 0.000000 0.168105 Mo\n0.000000 0.500000 0.831895 Mo\n",
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],
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"volume": 123.64088695406424,
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"formula_full": "Ti1 Si6 Mo2",
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"formula_anonymous": "AB2C6",
"energy": -66.25341845,
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{
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"volume_molar": 20.995448843028186,
"formula_full": "Ac2 Tl1 Sn1",
"formula_reduced": "Ac2TlSn",
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{
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{
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"density": 8.279405734658162,
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"volume": 57.04870330897499,
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"formula_full": "Ti1 Co2 Sn1",
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]
}