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{
"id": "mp-31256",
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"structure_string": "U1 Sb2 O6\n1.0\n2.006353 6.866915 0.000000\n-2.006353 6.866915 0.000000\n0.000000 1.380870 5.191900\nU Sb O\n1 2 6\ndirect\n0.500000 0.500000 0.500000 U\n0.190100 0.190100 0.752585 Sb\n0.809900 0.809900 0.247415 Sb\n0.586092 0.586092 0.174137 O\n0.413908 0.413908 0.825863 O\n0.303933 0.303933 0.406343 O\n0.932763 0.932763 0.379108 O\n0.067237 0.067237 0.620892 O\n0.696067 0.696067 0.593657 O\n",
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{
"id": "mp-1296423",
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"structure_string": "Li2 Mn2 Co6 O16\n1.0\n5.679663 -0.006653 0.018803\n-2.825262 1.656349 4.986580\n0.011536 -9.829911 -0.028644\nLi Mn Co O\n2 2 6 16\ndirect\n0.748398 0.492715 0.241386 Li\n0.254038 0.507440 0.757648 Li\n0.999775 0.003128 0.002646 Mn\n0.499937 0.998202 0.498158 Mn\n0.748446 0.998165 0.249788 Co\n0.999550 0.999308 0.499228 Co\n0.750214 0.001755 0.750499 Co\n0.251051 0.000875 0.750545 Co\n0.500138 0.001189 0.000447 Co\n0.250791 0.997326 0.248885 Co\n0.593809 0.188573 0.861567 O\n0.092259 0.182274 0.367371 O\n0.402960 0.812244 0.134946 O\n0.907716 0.814277 0.636516 O\n0.656976 0.799728 0.384586 O\n0.156027 0.804961 0.879217 O\n0.904366 0.801112 0.134511 O\n0.402852 0.802573 0.637901 O\n0.146060 0.799416 0.382506 O\n0.651012 0.805182 0.879518 O\n0.851463 0.197758 0.617356 O\n0.351317 0.199745 0.120539 O\n0.099116 0.200788 0.863244 O\n0.594373 0.195881 0.364831 O\n0.342609 0.196262 0.617624 O\n0.844746 0.199125 0.118538 O\n",
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"spacegroup": 12
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{
"id": "mp-1103822",
"created_at": "2022-09-04T14:40:23.109147Z",
"structure_string": "Yb2 W2 Cl2 O8\n1.0\n-6.480494 -0.532371 1.350060\n-2.551691 -6.309766 1.816348\n0.053058 0.018497 7.118994\nYb W Cl O\n2 2 2 8\ndirect\n0.297361 0.261183 0.842071 Yb\n0.702639 0.738817 0.157929 Yb\n0.375292 0.359471 0.257282 W\n0.624708 0.640529 0.742718 W\n0.017171 0.019541 0.128517 Cl\n0.982829 0.980459 0.871483 Cl\n0.357228 0.275214 0.517525 O\n0.642772 0.724786 0.482475 O\n0.451761 0.492706 0.807008 O\n0.548239 0.507294 0.192992 O\n0.912518 0.472855 0.822357 O\n0.087482 0.527145 0.177643 O\n0.491707 0.119039 0.139421 O\n0.508293 0.880961 0.860579 O\n",
"nsites": 14,
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"density": 5.374482431967499,
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"formula_full": "Yb2 W2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 2
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{
"id": "mp-1191114",
"created_at": "2022-09-04T14:40:23.107356Z",
"structure_string": "Ho10 In8 Pd4\n1.0\n0.000000 0.000000 -3.617900\n0.000000 -8.115657 0.000000\n-18.242151 0.000000 0.000000\nHo In Pd\n10 8 4\ndirect\n0.000000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.000000 0.740145 0.280040 Ho\n0.000000 0.259855 0.719960 Ho\n0.000000 0.759855 0.780040 Ho\n0.000000 0.240145 0.219960 Ho\n0.000000 0.613040 0.082122 Ho\n0.000000 0.386960 0.917878 Ho\n0.000000 0.886960 0.582122 Ho\n0.000000 0.113040 0.417878 Ho\n0.500000 0.712766 0.930904 In\n0.500000 0.287234 0.069096 In\n0.500000 0.787234 0.430904 In\n0.500000 0.212766 0.569096 In\n0.500000 0.581102 0.648957 In\n0.500000 0.418898 0.351043 In\n0.500000 0.918898 0.148957 In\n0.500000 0.081102 0.851043 In\n0.500000 0.524796 0.196200 Pd\n0.500000 0.475204 0.803800 Pd\n0.500000 0.975204 0.696200 Pd\n0.500000 0.024796 0.303800 Pd\n",
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"formula_full": "Ho10 In8 Pd4",
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"updated_at": "2021-11-28T01:34:51.330000Z",
"spacegroup": 55
},
{
"id": "mp-1094316",
"created_at": "2022-09-04T14:40:23.105386Z",
"structure_string": "Sr2 Mg4\n1.0\n3.061837 5.285382 0.000000\n-3.061837 5.285382 0.000000\n0.000000 3.250475 5.933549\nSr Mg\n2 4\ndirect\n0.095425 0.904575 0.250000 Sr\n0.904575 0.095425 0.750000 Sr\n0.253845 0.418260 0.747984 Mg\n0.581740 0.746155 0.752016 Mg\n0.418260 0.253845 0.247984 Mg\n0.746155 0.581740 0.252016 Mg\n",
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"spacegroup": 15
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{
"id": "mp-25838",
"created_at": "2022-09-04T14:40:23.103376Z",
"structure_string": "Li2 Cr4 P6 O24\n1.0\n7.311860 -4.245425 0.000000\n7.311860 4.245425 0.000000\n4.846875 0.000000 6.927824\nLi Cr P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.639722 0.639722 0.639722 Cr\n0.139722 0.139722 0.139722 Cr\n0.360278 0.360278 0.360278 Cr\n0.860278 0.860278 0.860278 Cr\n0.461698 0.750000 0.038302 P\n0.961698 0.538302 0.250000 P\n0.038302 0.461698 0.750000 P\n0.750000 0.038302 0.461698 P\n0.250000 0.961698 0.538302 P\n0.538302 0.250000 0.961698 P\n0.233747 0.443211 0.581966 O\n0.692527 0.874103 0.497849 O\n0.443211 0.581966 0.233747 O\n0.943211 0.733747 0.081966 O\n0.192527 0.997849 0.374103 O\n0.581966 0.233747 0.443211 O\n0.374103 0.192527 0.997849 O\n0.874103 0.497849 0.692527 O\n0.125897 0.502151 0.307473 O\n0.625897 0.807473 0.002151 O\n0.418034 0.766253 0.556789 O\n0.918034 0.056789 0.266253 O\n0.307473 0.125897 0.502151 O\n0.807473 0.002151 0.625897 O\n0.556789 0.418034 0.766253 O\n0.056789 0.266253 0.918034 O\n0.502151 0.307473 0.125897 O\n0.266253 0.918034 0.056789 O\n0.002151 0.625897 0.807473 O\n0.733747 0.081966 0.943211 O\n0.766253 0.556789 0.418034 O\n0.081966 0.943211 0.733747 O\n0.497849 0.692527 0.874103 O\n0.997849 0.374103 0.192527 O\n",
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{
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"structure_string": "V4 O8 F4\n1.0\n5.078101 0.000000 0.000000\n2.383326 4.518352 0.000000\n2.178004 1.225010 8.654551\nV O F\n4 8 4\ndirect\n0.000000 0.000000 0.000000 V\n0.206903 0.314892 0.250347 V\n0.500000 0.500000 0.500000 V\n0.793097 0.685108 0.749653 V\n0.201303 0.625449 0.123958 O\n0.126287 0.536741 0.626791 O\n0.059855 0.183081 0.125890 O\n0.545781 0.702755 0.623446 O\n0.454219 0.297245 0.376554 O\n0.940145 0.816919 0.874110 O\n0.873713 0.463259 0.373209 O\n0.798697 0.374551 0.876042 O\n0.291014 0.863586 0.376598 F\n0.372396 0.963130 0.874654 F\n0.627604 0.036870 0.125346 F\n0.708986 0.136414 0.623402 F\n",
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{
"id": "mp-1409379",
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"structure_string": "Mg1 W4 O8\n1.0\n3.247064 0.000000 0.000000\n-1.591461 7.582111 0.000000\n-1.583991 -1.176045 7.629948\nMg W O\n1 4 8\ndirect\n0.462207 0.142433 0.787553 Mg\n0.802136 0.166642 0.430894 W\n0.662146 0.509172 0.798267 W\n0.321676 0.481793 0.165725 W\n0.148884 0.803872 0.510461 W\n0.516576 0.660603 0.384036 O\n0.775649 0.326565 0.243417 O\n0.189713 0.649184 0.716456 O\n0.455695 0.293516 0.576887 O\n0.160940 0.011928 0.337991 O\n0.118625 0.320905 0.902907 O\n0.812667 0.998228 0.643516 O\n0.844957 0.611266 0.071243 O\n",
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{
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"structure_string": "Mo1 P1\n1.0\n1.622321 -2.809942 0.000000\n1.622321 2.809942 0.000000\n0.000000 0.000000 3.200517\nMo P\n1 1\ndirect\n0.666667 0.333333 0.000000 Mo\n0.000000 0.000000 0.500000 P\n",
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{
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"structure_string": "Zn2 H12 C4 N8 O8\n1.0\n5.203652 0.000000 0.000000\n0.000000 6.950751 0.000000\n0.000000 3.558917 8.646348\nZn H C N O\n2 12 4 8 8\ndirect\n0.204109 0.003736 0.749636 Zn\n0.795891 0.003736 0.249636 Zn\n0.058443 0.500857 0.093925 H\n0.941557 0.500857 0.593925 H\n0.964782 0.648480 0.804568 H\n0.035218 0.648480 0.304568 H\n0.822397 0.767238 0.909036 H\n0.177603 0.767238 0.409036 H\n0.417528 0.371352 0.343633 H\n0.582472 0.371352 0.843633 H\n0.607202 0.077013 0.556260 H\n0.392798 0.077013 0.056260 H\n0.566430 0.280999 0.606413 H\n0.433570 0.280999 0.106413 H\n0.379898 0.688944 0.028809 C\n0.620102 0.688944 0.528809 C\n0.106094 0.172229 0.425589 C\n0.893906 0.172229 0.925589 C\n0.148622 0.610110 0.001273 N\n0.851378 0.610110 0.501273 N\n0.997753 0.730479 0.873446 N\n0.002247 0.730479 0.373446 N\n0.325505 0.272155 0.441805 N\n0.674495 0.272155 0.941805 N\n0.471205 0.171032 0.577927 N\n0.528795 0.171032 0.077927 N\n0.468148 0.856564 0.921302 O\n0.531852 0.856564 0.421302 O\n0.495844 0.587974 0.153104 O\n0.504156 0.587974 0.653104 O\n0.008844 0.031000 0.544451 O\n0.991156 0.031000 0.044451 O\n0.007216 0.231236 0.288822 O\n0.992784 0.231236 0.788822 O\n",
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{
"id": "mp-1196756",
"created_at": "2022-09-04T14:40:23.094612Z",
"structure_string": "Nb2 Si8 O26\n1.0\n9.102528 0.000000 0.000000\n0.000000 7.598314 0.000000\n0.000000 3.086806 9.511099\nNb Si O\n2 8 26\ndirect\n0.750000 0.085193 0.102533 Nb\n0.250000 0.914807 0.897467 Nb\n0.750000 0.412427 0.584090 Si\n0.250000 0.587573 0.415910 Si\n0.750000 0.439514 0.258460 Si\n0.250000 0.560486 0.741540 Si\n0.997313 0.268123 0.810542 Si\n0.497313 0.731877 0.189458 Si\n0.002687 0.731877 0.189458 Si\n0.502687 0.268123 0.810542 Si\n0.399980 0.775800 0.045253 O\n0.899980 0.224200 0.954747 O\n0.600020 0.224200 0.954747 O\n0.100020 0.775800 0.045253 O\n0.750000 0.250586 0.213770 O\n0.250000 0.749414 0.786230 O\n0.750000 0.994207 0.924916 O\n0.250000 0.005793 0.075084 O\n0.098072 0.089220 0.812247 O\n0.598072 0.910780 0.187753 O\n0.901928 0.910780 0.187753 O\n0.401928 0.089220 0.812247 O\n0.750000 0.640602 0.544533 O\n0.250000 0.359398 0.455467 O\n0.750000 0.382179 0.429844 O\n0.250000 0.617821 0.570156 O\n0.604982 0.317599 0.670751 O\n0.104982 0.682401 0.329249 O\n0.395018 0.682401 0.329249 O\n0.895018 0.317599 0.670751 O\n0.397531 0.444178 0.804889 O\n0.897531 0.555822 0.195111 O\n0.602469 0.555822 0.195111 O\n0.102469 0.444178 0.804889 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Nb-O-Si",
"density": 2.0862775897821075,
"density_atomic": 0.054725852833711876,
"volume": 657.8243761570675,
"volume_molar": 11.004197190491801,
"formula_full": "Nb2 Si8 O26",
"formula_reduced": "NbSi4O13",
"formula_anonymous": "AB4C13",
"energy": -280.34829062,
"energy_per_atom": -7.787452517222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.48629062,
"band_gap": 0.1495999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.392000Z",
"spacegroup": 11
},
{
"id": "mp-1029313",
"created_at": "2022-09-04T14:40:23.092602Z",
"structure_string": "Na2 Ru2 N2\n1.0\n1.614835 -2.796976 0.000000\n1.614835 2.796976 0.000000\n0.000000 0.000000 10.015845\nNa Ru N\n2 2 2\ndirect\n0.333333 0.666667 0.263459 Na\n0.666667 0.333333 0.763459 Na\n0.000000 0.000000 0.016980 Ru\n0.000000 0.000000 0.516980 Ru\n0.666667 0.333333 0.064203 N\n0.333333 0.666667 0.564203 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Ru",
"N"
],
"chemical_system": "N-Na-Ru",
"density": 5.067955908196289,
"density_atomic": 0.06631576228682437,
"volume": 90.47622756787764,
"volume_molar": 9.081009630792527,
"formula_full": "Na2 Ru2 N2",
"formula_reduced": "NaRuN",
"formula_anonymous": "ABC",
"energy": -38.34201507,
"energy_per_atom": -6.390335845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.62001507,
"band_gap": 0.4093,
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"is_magnetic": false,
"total_magnetization": 0.0002701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.992000Z",
"spacegroup": 186
}
]
}