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{
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{
"id": "mp-756938",
"created_at": "2022-09-04T14:45:30.950562Z",
"structure_string": "Mn3 Cr5 O16\n1.0\n5.824328 0.006527 -0.009713\n-2.906510 5.033976 -0.000310\n-0.017365 -0.010615 8.878844\nMn Cr O\n3 5 16\ndirect\n0.657357 0.828696 0.212958 Mn\n0.829920 0.661776 0.711665 Mn\n0.829933 0.168161 0.711664 Mn\n0.160596 0.831460 0.207185 Cr\n0.339803 0.669884 0.488673 Cr\n0.160574 0.329140 0.207036 Cr\n0.328244 0.164140 0.704241 Cr\n0.666084 0.333089 0.986689 Cr\n0.172484 0.834334 0.604387 O\n0.055335 0.527671 0.336876 O\n0.338540 0.669337 0.098455 O\n0.991405 0.995697 0.317034 O\n0.992474 0.996270 0.816606 O\n0.172497 0.338132 0.604409 O\n0.476861 0.954380 0.339251 O\n0.476753 0.522470 0.339199 O\n0.344667 0.172318 0.107417 O\n0.661468 0.830714 0.601151 O\n0.523534 0.476349 0.837702 O\n0.523529 0.047259 0.837697 O\n0.674253 0.337110 0.599227 O\n0.833104 0.661246 0.103906 O\n0.957423 0.478749 0.838414 O\n0.833161 0.171815 0.103882 O\n",
"nsites": 24,
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"elements": [
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"Cr",
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],
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"density": 4.339770277000986,
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"volume": 260.4907804832849,
"volume_molar": 6.536300611469176,
"formula_full": "Mn3 Cr5 O16",
"formula_reduced": "Mn3Cr5O16",
"formula_anonymous": "A3B5C16",
"energy": -200.03989574,
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"spacegroup": 8
},
{
"id": "mp-757643",
"created_at": "2022-09-04T14:45:31.018184Z",
"structure_string": "Li6 Ni3 P6 W1 O24\n1.0\n8.699063 0.000000 0.000000\n4.306778 7.620789 0.000000\n4.337575 2.503261 7.180546\nLi Ni P W O\n6 3 6 1 24\ndirect\n0.038255 0.025953 0.017770 Li\n0.751150 0.155810 0.351566 Li\n0.470716 0.497789 0.489131 Li\n0.319158 0.841943 0.634279 Li\n0.633438 0.324319 0.839110 Li\n0.843549 0.634464 0.319334 Li\n0.145677 0.149573 0.143083 Ni\n0.355333 0.362433 0.351634 Ni\n0.648239 0.649259 0.648248 Ni\n0.047336 0.747308 0.441532 P\n0.445838 0.048941 0.742194 P\n0.745248 0.445461 0.045295 P\n0.249258 0.537663 0.959763 P\n0.540921 0.962422 0.251010 P\n0.956006 0.248187 0.534005 P\n0.852582 0.850443 0.853102 W\n0.131432 0.263623 0.512908 O\n0.268023 0.532286 0.125201 O\n0.047982 0.922017 0.270564 O\n0.549379 0.120868 0.272185 O\n0.233792 0.594667 0.445119 O\n0.976121 0.812277 0.618464 O\n0.264646 0.081461 0.900244 O\n0.480565 0.220959 0.572826 O\n0.589847 0.448862 0.233063 O\n0.194912 0.385855 0.987572 O\n0.086845 0.737504 0.905033 O\n0.379243 0.003625 0.202501 O\n0.616947 0.972559 0.817826 O\n0.903519 0.260481 0.072724 O\n0.816865 0.613565 0.980402 O\n0.415062 0.562642 0.772594 O\n0.562762 0.774716 0.414100 O\n0.737327 0.905671 0.085385 O\n0.965474 0.197994 0.385989 O\n0.772869 0.414642 0.564177 O\n0.475140 0.893585 0.687667 O\n0.907561 0.084558 0.734040 O\n0.686028 0.479143 0.892245 O\n0.894954 0.683473 0.477114 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"W",
"O"
],
"chemical_system": "Li-Ni-O-P-W",
"density": 3.3885570224132584,
"density_atomic": 0.08402917685140189,
"volume": 476.0251319697732,
"volume_molar": 7.166725875048876,
"formula_full": "Li6 Ni3 P6 W1 O24",
"formula_reduced": "Li6Ni3P6WO24",
"formula_anonymous": "AB3C6D6E24",
"energy": -289.12197714,
"energy_per_atom": -7.2280494285,
"energy_above_hull": null,
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"energy_uncorrected": -260.57297714,
"band_gap": 1.7706000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.908000Z",
"spacegroup": 1
},
{
"id": "mp-5447",
"created_at": "2022-09-04T14:45:30.611185Z",
"structure_string": "Sm6 Os2 O14\n1.0\n3.739917 -5.401535 0.000000\n3.739917 5.401535 0.000000\n0.000000 0.000000 7.546557\nSm Os O\n6 2 14\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.477795 0.926354 0.750000 Sm\n0.522205 0.073646 0.250000 Sm\n0.926354 0.477795 0.750000 Sm\n0.073646 0.522205 0.250000 Sm\n0.500000 0.500000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n0.586228 0.586228 0.750000 O\n0.413772 0.413772 0.250000 O\n0.843978 0.108983 0.750000 O\n0.156022 0.891017 0.250000 O\n0.108983 0.843978 0.750000 O\n0.891017 0.156022 0.250000 O\n0.438378 0.185306 0.962254 O\n0.561622 0.814694 0.462254 O\n0.185306 0.438378 0.962254 O\n0.814694 0.561622 0.462254 O\n0.438378 0.185306 0.537746 O\n0.561622 0.814694 0.037746 O\n0.814694 0.561622 0.037746 O\n0.185306 0.438378 0.537746 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Os",
"O"
],
"chemical_system": "O-Os-Sm",
"density": 8.205260877380278,
"density_atomic": 0.0721547074143056,
"volume": 304.90041174552965,
"volume_molar": 8.346150896879715,
"formula_full": "Sm6 Os2 O14",
"formula_reduced": "Sm3OsO7",
"formula_anonymous": "AB3C7",
"energy": -189.00284878,
"energy_per_atom": -8.59103858090909,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:02.187000Z",
"spacegroup": 63
},
{
"id": "mp-6112",
"created_at": "2022-09-04T14:45:31.073337Z",
"structure_string": "K12 Na6 Ga2 Sb8\n1.0\n5.146118 -8.913338 0.000000\n5.146118 8.913338 0.000000\n0.000000 0.000000 10.601335\nK Na Ga Sb\n12 6 2 8\ndirect\n0.414052 0.207026 0.459465 K\n0.792974 0.585948 0.040535 K\n0.207026 0.414052 0.540535 K\n0.585948 0.792974 0.959465 K\n0.207026 0.414052 0.959465 K\n0.207026 0.792974 0.959465 K\n0.792974 0.585948 0.459465 K\n0.207026 0.792974 0.540535 K\n0.792974 0.207026 0.040535 K\n0.585948 0.792974 0.540535 K\n0.414052 0.207026 0.040535 K\n0.792974 0.207026 0.459465 K\n0.230443 0.115222 0.750000 Na\n0.884778 0.769557 0.750000 Na\n0.115222 0.884778 0.250000 Na\n0.769557 0.884778 0.250000 Na\n0.884778 0.115222 0.750000 Na\n0.115222 0.230443 0.250000 Na\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.481548 0.963097 0.250000 Sb\n0.518452 0.481548 0.750000 Sb\n0.963097 0.481548 0.750000 Sb\n0.036903 0.518452 0.250000 Sb\n0.481548 0.518452 0.250000 Sb\n0.518452 0.036903 0.750000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Na",
"Ga",
"Sb"
],
"chemical_system": "Ga-K-Na-Sb",
"density": 2.9378492455739242,
"density_atomic": 0.02879037763501768,
"volume": 972.5471598518964,
"volume_molar": 20.917199615594075,
"formula_full": "K12 Na6 Ga2 Sb8",
"formula_reduced": "K6Na3GaSb4",
"formula_anonymous": "AB3C4D6",
"energy": -74.21630248,
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"updated_at": "2021-11-28T01:37:02.169000Z",
"spacegroup": 194
},
{
"id": "mp-1191449",
"created_at": "2022-09-04T14:45:31.432216Z",
"structure_string": "U2 H6 C2 O12\n1.0\n5.681939 0.041650 0.069226\n0.862174 6.194907 0.469171\n0.067004 -0.006365 7.841544\nU H C O\n2 6 2 12\ndirect\n0.633583 0.645807 0.798161 U\n0.366417 0.354193 0.201839 U\n0.791048 0.257048 0.998006 H\n0.208952 0.742952 0.001994 H\n0.370595 0.092356 0.655388 H\n0.629405 0.907644 0.344612 H\n0.536047 0.133246 0.813727 H\n0.463953 0.866754 0.186273 H\n0.971768 0.611382 0.451734 C\n0.028232 0.388618 0.548266 C\n0.389930 0.581114 0.677379 O\n0.610070 0.418886 0.322621 O\n0.872038 0.723210 0.918629 O\n0.127962 0.276790 0.081371 O\n0.814746 0.747315 0.518541 O\n0.185254 0.252685 0.481459 O\n0.916044 0.357862 0.685920 O\n0.083956 0.642138 0.314080 O\n0.625256 0.304670 0.962288 O\n0.374744 0.695330 0.037712 O\n0.483673 0.021700 0.743904 O\n0.516327 0.978300 0.256096 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-U",
"density": 4.204422780607141,
"density_atomic": 0.07979029952810208,
"volume": 275.7227398582658,
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"formula_full": "U2 H6 C2 O12",
"formula_reduced": "UH3CO6",
"formula_anonymous": "ABC3D6",
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"updated_at": "2021-11-28T01:37:03.547000Z",
"spacegroup": 2
},
{
"id": "mp-1206716",
"created_at": "2022-09-04T14:45:31.514919Z",
"structure_string": "Tb1 Ni1 As1\n1.0\n2.030583 -3.517073 0.000000\n2.030583 3.517073 0.000000\n0.000000 0.000000 3.894941\nTb Ni As\n1 1 1\ndirect\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.000000 As\n",
"nsites": 3,
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],
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"density": 8.731761532949063,
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"volume": 55.633067611704675,
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"formula_full": "Tb1 Ni1 As1",
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"updated_at": "2021-11-28T01:36:59.080000Z",
"spacegroup": 187
},
{
"id": "mp-1204948",
"created_at": "2022-09-04T14:45:31.660434Z",
"structure_string": "La22 Hg90\n1.0\n0.000000 11.275194 11.275194\n11.275194 0.000000 11.275194\n11.275194 11.275194 0.000000\nLa Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 La\n0.014988 0.330130 0.639894 La\n0.014988 0.014988 0.639894 La\n0.330130 0.014988 0.639894 La\n0.014988 0.639894 0.330130 La\n0.330130 0.639894 0.014988 La\n0.014988 0.639894 0.014988 La\n0.639894 0.014988 0.014988 La\n0.639894 0.330130 0.014988 La\n0.639894 0.014988 0.330130 La\n0.330130 0.014988 0.014988 La\n0.014988 0.014988 0.330130 La\n0.014988 0.330130 0.014988 La\n0.250000 0.250000 0.250000 La\n0.406158 0.406158 0.781526 La\n0.406158 0.781526 0.406158 La\n0.781526 0.406158 0.406158 La\n0.406158 0.406158 0.406158 La\n0.661640 0.661640 0.015080 La\n0.661640 0.015080 0.661640 La\n0.015080 0.661640 0.661640 La\n0.661640 0.661640 0.661640 La\n0.083093 0.083093 0.750721 Hg\n0.083093 0.750721 0.083093 Hg\n0.750721 0.083093 0.083093 Hg\n0.083093 0.083093 0.083093 Hg\n0.914522 0.914522 0.256434 Hg\n0.914522 0.256434 0.914522 Hg\n0.256434 0.914522 0.914522 Hg\n0.914522 0.914522 0.914522 Hg\n0.154612 0.154612 0.845388 Hg\n0.845388 0.154612 0.845388 Hg\n0.154612 0.845388 0.845388 Hg\n0.845388 0.845388 0.154612 Hg\n0.154612 0.845388 0.154612 Hg\n0.845388 0.154612 0.154612 Hg\n0.391780 0.199660 0.016780 Hg\n0.391780 0.391780 0.016780 Hg\n0.199660 0.391780 0.016780 Hg\n0.391780 0.016780 0.199660 Hg\n0.199660 0.016780 0.391780 Hg\n0.391780 0.016780 0.391780 Hg\n0.016780 0.391780 0.391780 Hg\n0.016780 0.199660 0.391780 Hg\n0.016780 0.391780 0.199660 Hg\n0.199660 0.391780 0.391780 Hg\n0.391780 0.391780 0.199660 Hg\n0.391780 0.199660 0.391780 Hg\n0.162672 0.162672 0.511984 Hg\n0.162672 0.511984 0.162672 Hg\n0.511984 0.162672 0.162672 Hg\n0.162672 0.162672 0.162672 Hg\n0.259181 0.615521 0.866117 Hg\n0.259181 0.259181 0.866117 Hg\n0.615521 0.259181 0.866117 Hg\n0.259181 0.866117 0.615521 Hg\n0.615521 0.866117 0.259181 Hg\n0.259181 0.866117 0.259181 Hg\n0.866117 0.259181 0.259181 Hg\n0.866117 0.615521 0.259181 Hg\n0.866117 0.259181 0.615521 Hg\n0.615521 0.259181 0.259181 Hg\n0.259181 0.259181 0.615521 Hg\n0.259181 0.615521 0.259181 Hg\n0.500000 0.500000 0.500000 Hg\n0.641706 0.450068 0.266519 Hg\n0.641706 0.641706 0.266519 Hg\n0.450068 0.641706 0.266519 Hg\n0.641706 0.266519 0.450068 Hg\n0.450068 0.266519 0.641706 Hg\n0.641706 0.266519 0.641706 Hg\n0.266519 0.641706 0.641706 Hg\n0.266519 0.450068 0.641706 Hg\n0.266519 0.641706 0.450068 Hg\n0.450068 0.641706 0.641706 Hg\n0.641706 0.641706 0.450068 Hg\n0.641706 0.450068 0.641706 Hg\n0.511539 0.836951 0.139971 Hg\n0.511539 0.511539 0.139971 Hg\n0.836951 0.511539 0.139971 Hg\n0.511539 0.139971 0.836951 Hg\n0.836951 0.139971 0.511539 Hg\n0.511539 0.139971 0.511539 Hg\n0.139971 0.511539 0.511539 Hg\n0.139971 0.836951 0.511539 Hg\n0.139971 0.511539 0.836951 Hg\n0.836951 0.511539 0.511539 Hg\n0.511539 0.511539 0.836951 Hg\n0.511539 0.836951 0.511539 Hg\n0.750000 0.750000 0.750000 Hg\n0.828302 0.828302 0.515095 Hg\n0.828302 0.515095 0.828302 Hg\n0.515095 0.828302 0.828302 Hg\n0.828302 0.828302 0.828302 Hg\n0.911386 0.911386 0.588614 Hg\n0.588614 0.911386 0.588614 Hg\n0.911386 0.588614 0.588614 Hg\n0.588614 0.588614 0.911386 Hg\n0.911386 0.588614 0.911386 Hg\n0.588614 0.911386 0.911386 Hg\n0.763940 0.067379 0.404742 Hg\n0.763940 0.763940 0.404742 Hg\n0.067379 0.763940 0.404742 Hg\n0.763940 0.404742 0.067379 Hg\n0.067379 0.404742 0.763940 Hg\n0.763940 0.404742 0.763940 Hg\n0.404742 0.763940 0.763940 Hg\n0.404742 0.067379 0.763940 Hg\n0.404742 0.763940 0.067379 Hg\n0.067379 0.763940 0.763940 Hg\n0.763940 0.763940 0.067379 Hg\n0.763940 0.067379 0.763940 Hg\n",
"nsites": 112,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Hg-La",
"density": 12.226864829722372,
"density_atomic": 0.03906753031891314,
"volume": 2866.8308205235903,
"volume_molar": 15.414695300267283,
"formula_full": "La22 Hg90",
"formula_reduced": "La11Hg45",
"formula_anonymous": "A11B45",
"energy": -174.00544946,
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"updated_at": "2021-11-28T01:36:59.908000Z",
"spacegroup": 216
},
{
"id": "mp-1112334",
"created_at": "2022-09-04T14:45:31.679013Z",
"structure_string": "Cs2 Ta1 Ag1 Br6\n1.0\n0.000000 5.546797 5.546797\n5.546797 0.000000 5.546797\n5.546797 5.546797 0.000000\nCs Ta Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ag\n0.738956 0.261044 0.261044 Br\n0.261044 0.261044 0.738956 Br\n0.261044 0.738956 0.738956 Br\n0.261044 0.738956 0.261044 Br\n0.738956 0.261044 0.738956 Br\n0.738956 0.738956 0.261044 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ta",
"Ag",
"Br"
],
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"density": 5.0307673999421425,
"density_atomic": 0.029298351723825753,
"volume": 341.31612912093914,
"volume_molar": 20.554537732246306,
"formula_full": "Cs2 Ta1 Ag1 Br6",
"formula_reduced": "Cs2TaAgBr6",
"formula_anonymous": "ABC2D6",
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