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{
"id": "mp-780388",
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"structure_string": "Li2 Mn6 B6 O18\n1.0\n-5.313864 0.000000 0.000000\n-0.324235 -8.191346 0.000000\n2.566208 2.483023 8.510891\nLi Mn B O\n2 6 6 18\ndirect\n0.644207 0.039332 0.627661 Li\n0.312997 0.711742 0.968288 Li\n0.815784 0.030196 0.221339 Mn\n0.871841 0.626166 0.119515 Mn\n0.505025 0.297062 0.437643 Mn\n0.467724 0.688928 0.553168 Mn\n0.141178 0.364725 0.883785 Mn\n0.191733 0.963274 0.779948 Mn\n0.226549 0.138442 0.107844 B\n0.440595 0.528227 0.221899 B\n0.102336 0.171843 0.550612 B\n0.895910 0.814695 0.448180 B\n0.569478 0.481174 0.778517 B\n0.772125 0.868160 0.896602 B\n0.974476 0.145790 0.113503 O\n0.698349 0.838656 0.024449 O\n0.247752 0.581658 0.109541 O\n0.437353 0.124963 0.232386 O\n0.690425 0.510170 0.212581 O\n0.373727 0.483296 0.341766 O\n0.899383 0.195684 0.426932 O\n0.948951 0.823717 0.308470 O\n0.359894 0.169056 0.551506 O\n0.653588 0.835507 0.465307 O\n0.026371 0.146692 0.677185 O\n0.113445 0.800291 0.570824 O\n0.624830 0.474977 0.635948 O\n0.327797 0.512559 0.796754 O\n0.578951 0.907317 0.777438 O\n0.783630 0.469882 0.903673 O\n0.283413 0.151730 0.971552 O\n0.023689 0.839580 0.886720 O\n",
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{
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{
"id": "mp-867361",
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"structure_string": "Ce1 Tl1 Au2\n1.0\n0.000000 3.614947 3.614947\n3.614947 0.000000 3.614947\n3.614947 3.614947 0.000000\nCe Tl Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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{
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{
"id": "mp-1225795",
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"structure_string": "Cu3 As1 S4\n1.0\n0.000000 0.000000 -4.041524\n-0.122860 -6.288304 0.000000\n-6.108808 -0.121959 0.000000\nCu As S\n3 1 4\ndirect\n0.500000 0.235992 0.644848 Cu\n0.000000 0.701015 0.860274 Cu\n0.000000 0.239684 0.110435 Cu\n0.500000 0.800820 0.371714 As\n0.500000 0.853152 0.742198 S\n0.500000 0.156693 0.269835 S\n0.000000 0.660300 0.242746 S\n0.000000 0.352344 0.757949 S\n",
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"formula_full": "Cu3 As1 S4",
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{
"id": "mp-1044933",
"created_at": "2022-09-04T14:39:14.529973Z",
"structure_string": "Ca6 Cu12 O24\n1.0\n3.109449 -5.385723 0.000000\n3.109449 5.385723 0.000000\n0.000000 0.000000 15.042886\nCa Cu O\n6 12 24\ndirect\n0.666667 0.333333 0.955576 Ca\n0.000000 0.000000 0.611276 Ca\n0.000000 0.000000 0.001139 Ca\n0.333333 0.666667 0.276612 Ca\n0.666667 0.333333 0.719511 Ca\n0.000000 0.000000 0.369249 Ca\n0.667468 0.833734 0.829034 Cu\n0.166266 0.833734 0.829034 Cu\n0.001746 0.500873 0.499757 Cu\n0.166266 0.332532 0.829034 Cu\n0.333333 0.666667 0.665127 Cu\n0.499127 0.500873 0.499757 Cu\n0.341917 0.170958 0.168907 Cu\n0.499127 0.998254 0.499757 Cu\n0.829042 0.658083 0.168907 Cu\n0.666667 0.333333 0.339033 Cu\n0.829042 0.170958 0.168907 Cu\n0.333333 0.666667 0.048644 Cu\n0.850145 0.149855 0.890542 O\n0.000000 0.000000 0.753731 O\n0.850145 0.700290 0.890542 O\n0.299710 0.149855 0.890542 O\n0.063037 0.531519 0.761304 O\n0.195858 0.804142 0.575275 O\n0.468481 0.936963 0.761304 O\n0.333333 0.666667 0.923892 O\n0.195858 0.391717 0.575275 O\n0.333333 0.666667 0.429087 O\n0.468481 0.531519 0.761304 O\n0.608283 0.804142 0.575275 O\n0.380766 0.190383 0.426227 O\n0.530811 0.469189 0.251219 O\n0.809617 0.619234 0.426227 O\n0.666667 0.333333 0.570553 O\n0.666667 0.333333 0.105001 O\n0.530811 0.061622 0.251219 O\n0.809617 0.190383 0.426227 O\n0.938378 0.469189 0.251219 O\n0.665786 0.832893 0.100976 O\n0.000000 0.000000 0.221808 O\n0.167107 0.334214 0.100976 O\n0.167107 0.832893 0.100976 O\n",
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"volume": 503.8353219326527,
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"formula_full": "Ca6 Cu12 O24",
"formula_reduced": "Ca(CuO2)2",
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{
"id": "mp-569875",
"created_at": "2022-09-04T14:39:14.539392Z",
"structure_string": "Sc1 B1 Rh3\n1.0\n4.130425 0.000000 0.000000\n0.000000 4.130425 0.000000\n0.000000 0.000000 4.130425\nSc B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
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{
"id": "mp-1102755",
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"structure_string": "Li4 Be4 B4\n1.0\n-3.403468 0.000000 0.000000\n0.000000 0.000000 -4.997338\n1.701734 -5.268490 2.498669\nLi Be B\n4 4 4\ndirect\n0.346829 0.248667 0.693658 Li\n0.653171 0.555010 0.306342 Li\n0.500000 0.145751 0.000000 Li\n0.000000 0.901201 0.000000 Li\n0.176630 0.309959 0.353260 Be\n0.823370 0.956699 0.646740 Be\n0.173294 0.837360 0.346588 Be\n0.826706 0.490772 0.653412 Be\n0.666042 0.043862 0.332085 B\n0.333958 0.711778 0.667915 B\n0.500000 0.662038 0.000000 B\n0.000000 0.445813 0.000000 B\n",
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{
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"structure_string": "Ga12 Te12 Cl4\n1.0\n0.000000 -4.171043 0.000000\n-11.078224 0.000000 0.000000\n0.000000 0.000000 -19.966938\nGa Te Cl\n12 12 4\ndirect\n0.750000 0.830320 0.505719 Ga\n0.250000 0.169680 0.494281 Ga\n0.250000 0.669680 0.005719 Ga\n0.750000 0.330320 0.994281 Ga\n0.750000 0.947858 0.400105 Ga\n0.250000 0.052142 0.599895 Ga\n0.250000 0.552142 0.900105 Ga\n0.750000 0.447858 0.099895 Ga\n0.750000 0.842733 0.865909 Ga\n0.250000 0.157267 0.134091 Ga\n0.250000 0.657267 0.365909 Ga\n0.750000 0.342733 0.634091 Ga\n0.750000 0.768994 0.307916 Te\n0.250000 0.231006 0.692084 Te\n0.250000 0.731006 0.807916 Te\n0.750000 0.268994 0.192084 Te\n0.750000 0.827273 0.999145 Te\n0.250000 0.172727 0.000855 Te\n0.250000 0.672727 0.499145 Te\n0.750000 0.327273 0.500855 Te\n0.750000 0.907942 0.632751 Te\n0.250000 0.092058 0.367249 Te\n0.250000 0.592058 0.132751 Te\n0.750000 0.407942 0.867249 Te\n0.750000 0.533904 0.665897 Cl\n0.250000 0.466096 0.334103 Cl\n0.250000 0.966096 0.165897 Cl\n0.750000 0.033904 0.834103 Cl\n",
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{
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{
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"structure_string": "Li4 Mn3 Fe3 O12\n1.0\n5.133782 0.000000 0.000000\n1.750367 5.746252 0.000000\n1.630086 1.130198 7.692796\nLi Mn Fe O\n4 3 3 12\ndirect\n0.499998 0.834313 0.167561 Li\n0.500002 0.165687 0.832439 Li\n0.003272 0.667490 0.334702 Li\n0.996728 0.332510 0.665298 Li\n0.003649 0.829998 0.669596 Mn\n0.000000 0.500000 0.000000 Mn\n0.996351 0.170002 0.330404 Mn\n0.498112 0.666716 0.832766 Fe\n0.501888 0.333284 0.167234 Fe\n0.500000 0.000000 0.500000 Fe\n0.758008 0.802115 0.915825 O\n0.261551 0.976030 0.731981 O\n0.760693 0.687163 0.596481 O\n0.747972 0.360960 0.925115 O\n0.229978 0.867232 0.414341 O\n0.224631 0.515334 0.771845 O\n0.775369 0.484666 0.228155 O\n0.770022 0.132768 0.585659 O\n0.252028 0.639040 0.074885 O\n0.239307 0.312837 0.403519 O\n0.738449 0.023970 0.268019 O\n0.241992 0.197885 0.084175 O\n",
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"is_magnetic": true,
"total_magnetization": 25.0103153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.523000Z",
"spacegroup": 2
},
{
"id": "mp-1199388",
"created_at": "2022-09-04T14:39:14.578583Z",
"structure_string": "Cu2 C8 N4 O20\n1.0\n-0.130588 0.308764 7.062723\n-8.694257 0.784069 -0.769098\n3.583810 -9.836683 -1.691261\nCu C N O\n2 8 4 20\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.382864 0.023789 0.150298 C\n0.617136 0.976211 0.849702 C\n0.270480 0.800520 0.048153 C\n0.729520 0.199480 0.951847 C\n0.470069 0.663130 0.367028 C\n0.529931 0.336870 0.632973 C\n0.254456 0.706200 0.344174 C\n0.745545 0.293800 0.655826 C\n0.950736 0.239979 0.303060 N\n0.049264 0.760021 0.696940 N\n0.783200 0.610499 0.065238 N\n0.216800 0.389501 0.934762 N\n0.534719 0.049693 0.238423 O\n0.465281 0.950307 0.761577 O\n0.941092 0.087792 0.244047 O\n0.058908 0.912208 0.755953 O\n0.273864 0.108587 0.105607 O\n0.726136 0.891413 0.894393 O\n0.380833 0.701751 0.051587 O\n0.619167 0.298249 0.948413 O\n0.907296 0.207279 0.007646 O\n0.092704 0.792721 0.992354 O\n0.601568 0.799905 0.443887 O\n0.398432 0.200095 0.556113 O\n0.254350 0.869643 0.399489 O\n0.745650 0.130357 0.600511 O\n0.109632 0.596875 0.281151 O\n0.890368 0.403125 0.718849 O\n0.503473 0.519009 0.317601 O\n0.496527 0.480991 0.682399 O\n0.878955 0.334832 0.390180 O\n0.121045 0.665168 0.609820 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cu",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-N-O",
"density": 1.7156442975415283,
"density_atomic": 0.05862606894772593,
"volume": 579.9467815301787,
"volume_molar": 10.272121034363837,
"formula_full": "Cu2 C8 N4 O20",
"formula_reduced": "CuC4(NO5)2",
"formula_anonymous": "AB2C4D10",
"energy": -239.05664878000005,
"energy_per_atom": -7.031077905294119,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.31664878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0013282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.435000Z",
"spacegroup": 2
}
]
}