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{
"id": "mp-753709",
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{
"id": "mp-753710",
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"structure_string": "Li5 Fe1 Si2 O8\n1.0\n3.739494 3.679939 0.000000\n-3.739494 3.679939 0.000000\n0.000000 0.035942 6.297187\nLi Fe Si O\n5 1 2 8\ndirect\n0.801740 0.827640 0.262739 Li\n0.329667 0.670333 0.500000 Li\n0.681439 0.318561 0.500000 Li\n0.697138 0.302862 0.000000 Li\n0.172360 0.198260 0.737261 Li\n0.323537 0.676463 0.000000 Fe\n0.818897 0.831819 0.743140 Si\n0.168181 0.181103 0.256860 Si\n0.685923 0.703211 0.965126 O\n0.699315 0.696458 0.535058 O\n0.860155 0.199204 0.249827 O\n0.224661 0.864141 0.240236 O\n0.800796 0.139845 0.750173 O\n0.135859 0.775339 0.759764 O\n0.303542 0.300685 0.464942 O\n0.296789 0.314077 0.034874 O\n",
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"formula_full": "Li5 Fe1 Si2 O8",
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{
"id": "mp-753711",
"created_at": "2022-09-04T14:42:23.313111Z",
"structure_string": "Ca3 P2 O8\n1.0\n4.460059 2.810855 0.000000\n-4.460059 2.810855 0.000000\n0.000000 0.067872 7.233495\nCa P O\n3 2 8\ndirect\n0.311719 0.688281 0.000000 Ca\n0.986641 0.002978 0.272981 Ca\n0.997022 0.013359 0.727019 Ca\n0.348517 0.651483 0.500000 P\n0.652679 0.347321 0.000000 P\n0.674505 0.777936 0.505946 O\n0.222064 0.325495 0.494054 O\n0.264086 0.759534 0.319425 O\n0.240466 0.735914 0.680575 O\n0.731124 0.229818 0.828500 O\n0.770182 0.268876 0.171499 O\n0.769711 0.680663 0.991557 O\n0.319337 0.230289 0.008443 O\n",
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"formula_full": "Ca3 P2 O8",
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"spacegroup": 5
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{
"id": "mp-753712",
"created_at": "2022-09-04T14:42:16.764371Z",
"structure_string": "Y2 I2 O2\n1.0\n3.953166 0.000000 0.000000\n0.000000 3.953166 0.000000\n0.000000 0.000000 9.589777\nY I O\n2 2 2\ndirect\n0.000000 0.500000 0.114328 Y\n0.500000 0.000000 0.885672 Y\n0.000000 0.500000 0.684363 I\n0.500000 0.000000 0.315637 I\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-753713",
"created_at": "2022-09-04T14:47:11.814937Z",
"structure_string": "Li16 Fe4 Si8 O28\n1.0\n-0.000457 4.556862 0.000275\n-15.570751 2.280416 7.003022\n3.666260 -2.278396 6.681107\nLi Fe Si O\n16 4 8 28\ndirect\n0.451471 0.284757 0.152128 Li\n0.701472 0.534729 0.902157 Li\n0.951443 0.784752 0.652178 Li\n0.201439 0.034755 0.402186 Li\n0.083995 0.215298 0.347832 Li\n0.334056 0.465260 0.097860 Li\n0.583980 0.715284 0.847760 Li\n0.833956 0.965273 0.597781 Li\n0.899352 0.180476 0.966948 Li\n0.149573 0.430451 0.716897 Li\n0.399441 0.680474 0.466890 Li\n0.649437 0.930451 0.216933 Li\n0.613025 0.319555 0.533004 Li\n0.862847 0.569520 0.282981 Li\n0.113032 0.819566 0.033030 Li\n0.363066 0.069538 0.783037 Li\n0.751219 0.749976 0.249878 Fe\n0.001166 0.000005 0.999925 Fe\n0.250792 0.249910 0.749795 Fe\n0.500531 0.500029 0.499949 Fe\n0.955123 0.389562 0.319501 Si\n0.205158 0.639549 0.069513 Si\n0.455131 0.889553 0.819496 Si\n0.705170 0.139550 0.569527 Si\n0.524756 0.110459 0.180636 Si\n0.774767 0.360468 0.930595 Si\n0.024731 0.610434 0.680596 Si\n0.274765 0.860465 0.430618 Si\n0.807036 0.125071 0.375073 O\n0.057042 0.375074 0.125056 O\n0.306998 0.625076 0.875036 O\n0.557030 0.875080 0.625053 O\n0.620265 0.281280 0.947353 O\n0.870292 0.531270 0.697248 O\n0.120443 0.781268 0.447459 O\n0.370291 0.031296 0.197466 O\n0.454716 0.218638 0.552444 O\n0.704677 0.468635 0.302457 O\n0.954702 0.718651 0.052372 O\n0.204744 0.968635 0.802354 O\n0.264974 0.405455 0.481120 O\n0.514868 0.655449 0.231081 O\n0.764912 0.905432 0.981081 O\n0.014935 0.155410 0.731106 O\n0.689145 0.094480 0.019096 O\n0.939180 0.344482 0.769073 O\n0.189160 0.594506 0.519076 O\n0.439128 0.844489 0.269122 O\n0.810346 0.311948 0.344753 O\n0.060325 0.561956 0.094739 O\n0.310268 0.811948 0.844674 O\n0.560310 0.061956 0.594732 O\n0.276797 0.188099 0.155334 O\n0.526874 0.438121 0.905347 O\n0.776852 0.688095 0.655323 O\n0.026790 0.938103 0.405345 O\n",
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"volume": 591.0398622638467,
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"formula_full": "Li16 Fe4 Si8 O28",
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{
"id": "mp-753714",
"created_at": "2022-09-04T14:41:00.144140Z",
"structure_string": "Li12 Cu4 S8\n1.0\n-4.593280 4.593280 4.593280\n4.593280 -4.593280 4.593280\n4.593280 4.593280 -4.593280\nLi Cu S\n12 4 8\ndirect\n0.865816 0.250000 0.115816 Li\n0.865816 0.115816 0.750000 Li\n0.634184 0.384184 0.250000 Li\n0.750000 0.384184 0.634184 Li\n0.750000 0.865816 0.115816 Li\n0.634184 0.750000 0.384184 Li\n0.384184 0.250000 0.634184 Li\n0.250000 0.634184 0.384184 Li\n0.250000 0.115816 0.865816 Li\n0.115816 0.865816 0.250000 Li\n0.384184 0.634184 0.750000 Li\n0.115816 0.750000 0.865816 Li\n0.500000 0.000000 0.250000 Cu\n0.250000 0.500000 0.000000 Cu\n0.250000 0.250000 0.250000 Cu\n0.000000 0.250000 0.500000 Cu\n0.980696 0.500000 0.000000 S\n0.519304 0.500000 0.000000 S\n0.500000 0.000000 0.519304 S\n0.500000 0.000000 0.980696 S\n0.519304 0.519304 0.519304 S\n0.980696 0.980696 0.980696 S\n0.000000 0.519304 0.500000 S\n0.000000 0.980696 0.500000 S\n",
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{
"id": "mp-753715",
"created_at": "2022-09-04T14:46:10.790760Z",
"structure_string": "Li8 Si4 Ni2 O14\n1.0\n-0.014528 4.511235 0.043816\n-5.924733 2.337445 6.754301\n3.718229 -2.205563 6.608708\nLi Si Ni O\n8 4 2 14\ndirect\n0.164622 0.572896 0.867797 Li\n0.163614 0.072524 0.367210 Li\n0.866479 0.431809 0.135172 Li\n0.865792 0.931006 0.633209 Li\n0.721871 0.358496 0.788324 Li\n0.722128 0.858231 0.286478 Li\n0.294990 0.636744 0.216632 Li\n0.295035 0.136028 0.716657 Li\n0.560501 0.781711 0.928031 Si\n0.560631 0.281280 0.429135 Si\n0.416529 0.220347 0.067485 Si\n0.416965 0.719922 0.566963 Si\n0.011476 0.492048 0.515519 Ni\n0.010028 0.993867 0.012221 Ni\n0.679902 0.251102 0.247459 O\n0.679223 0.751651 0.746278 O\n0.337132 0.563736 0.663447 O\n0.336330 0.063990 0.162937 O\n0.226357 0.440914 0.336626 O\n0.225562 0.940927 0.834953 O\n0.857250 0.812808 0.072050 O\n0.857685 0.311330 0.574488 O\n0.605095 0.184893 0.922337 O\n0.607833 0.684256 0.422936 O\n0.495367 0.626037 0.030020 O\n0.494656 0.125478 0.529983 O\n0.090659 0.378472 0.963756 O\n0.090288 0.877495 0.461898 O\n",
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"formula_full": "Li8 Si4 Ni2 O14",
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{
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"structure_string": "Ba2 Ca4 I12\n1.0\n8.071068 0.000000 0.000000\n0.000000 7.484976 0.000000\n0.000000 6.357953 14.306151\nBa Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.603822 0.661934 0.252901 Ca\n0.103822 0.338066 0.247099 Ca\n0.896178 0.661934 0.752901 Ca\n0.396178 0.338066 0.747099 Ca\n0.328379 0.682695 0.105210 I\n0.812354 0.552307 0.104813 I\n0.399596 0.037922 0.276433 I\n0.899596 0.962078 0.223567 I\n0.312354 0.447693 0.395187 I\n0.828379 0.317305 0.394790 I\n0.171621 0.682695 0.605210 I\n0.687646 0.552307 0.604813 I\n0.100404 0.037922 0.776433 I\n0.600404 0.962078 0.723567 I\n0.187646 0.447693 0.895187 I\n0.671621 0.317305 0.894790 I\n",
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{
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"created_at": "2022-09-04T14:40:52.919586Z",
"structure_string": "Cu8 O2 F12\n1.0\n6.866116 0.000000 0.000000\n0.000000 6.866116 0.000000\n0.000000 0.000000 5.142193\nCu O F\n8 2 12\ndirect\n0.000000 0.243799 0.314586 Cu\n0.743799 0.500000 0.814586 Cu\n0.256201 0.500000 0.814586 Cu\n0.000000 0.756201 0.314586 Cu\n0.500000 0.743799 0.185414 Cu\n0.243799 0.000000 0.685414 Cu\n0.756201 0.000000 0.685414 Cu\n0.500000 0.256201 0.185414 Cu\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.710901 0.289099 0.500000 F\n0.289099 0.289099 0.500000 F\n0.000000 0.500000 0.674811 F\n0.000000 0.500000 0.174811 F\n0.289099 0.710901 0.500000 F\n0.710901 0.710901 0.500000 F\n0.789099 0.789099 0.000000 F\n0.210901 0.789099 0.000000 F\n0.500000 0.000000 0.825189 F\n0.500000 0.000000 0.325189 F\n0.789099 0.210901 0.000000 F\n0.210901 0.210901 0.000000 F\n",
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{
"id": "mp-753718",
"created_at": "2022-09-04T14:47:01.309559Z",
"structure_string": "Li4 Mn3 V3 Te2 O16\n1.0\n2.927297 5.314015 0.000000\n-2.927297 5.314015 0.000000\n0.000000 0.121968 10.223070\nLi Mn V Te O\n4 3 3 2 16\ndirect\n0.342266 0.342266 0.905284 Li\n0.994350 0.994350 0.989239 Li\n0.994627 0.994627 0.490861 Li\n0.666800 0.666800 0.400617 Li\n0.164664 0.164664 0.214865 Mn\n0.831486 0.336785 0.713328 Mn\n0.336785 0.831486 0.713328 Mn\n0.647774 0.166742 0.219462 V\n0.166742 0.647774 0.219462 V\n0.824950 0.824950 0.730712 V\n0.330704 0.330704 0.503076 Te\n0.655846 0.655846 0.996226 Te\n0.666959 0.160955 0.598723 O\n0.484065 0.484065 0.331100 O\n0.339953 0.339953 0.106704 O\n0.995136 0.995136 0.305683 O\n0.991236 0.991236 0.800523 O\n0.160955 0.666959 0.598723 O\n0.501446 0.024714 0.319925 O\n0.024714 0.501446 0.319925 O\n0.854421 0.854421 0.113363 O\n0.157455 0.157455 0.597066 O\n0.983965 0.531529 0.830856 O\n0.531529 0.983965 0.830856 O\n0.677871 0.677871 0.615858 O\n0.826767 0.321093 0.095194 O\n0.524867 0.524867 0.851564 O\n0.321093 0.826767 0.095194 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te-V",
"density": 4.47221570565873,
"density_atomic": 0.08803535858078408,
"volume": 318.0540234218084,
"volume_molar": 6.840593208323097,
"formula_full": "Li4 Mn3 V3 Te2 O16",
"formula_reduced": "Li4Mn3V3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -206.82713053,
"energy_per_atom": -7.386683233214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.73113053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.735000Z",
"spacegroup": 8
},
{
"id": "mp-753719",
"created_at": "2022-09-04T14:48:21.827240Z",
"structure_string": "Sr1 Li1 Nb2 O6 F1\n1.0\n-1.937340 1.937340 10.446668\n1.937340 -1.937340 10.446668\n1.937340 1.937340 -10.446668\nSr Li Nb O F\n1 1 2 6 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Li\n0.617827 0.617827 0.000000 Nb\n0.382173 0.382173 0.000000 Nb\n0.704138 0.704138 0.000000 O\n0.592945 0.092945 0.500000 O\n0.907055 0.407055 0.500000 O\n0.295862 0.295862 0.000000 O\n0.091824 0.591824 0.500000 O\n0.408176 0.908176 0.500000 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Nb",
"O",
"F"
],
"chemical_system": "F-Li-Nb-O-Sr",
"density": 4.186024414516485,
"density_atomic": 0.07013635798218958,
"volume": 156.8373425205988,
"volume_molar": 8.586332300757993,
"formula_full": "Sr1 Li1 Nb2 O6 F1",
"formula_reduced": "SrLiNb2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -90.51709035,
"energy_per_atom": -8.228826395454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.93309035,
"band_gap": 1.7698999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.739000Z",
"spacegroup": 119
},
{
"id": "mp-753720",
"created_at": "2022-09-04T14:40:24.363795Z",
"structure_string": "Li6 Bi2 S6\n1.0\n6.879940 -3.565919 0.000000\n6.879940 3.565919 0.000000\n5.031700 0.000000 5.893331\nLi Bi S\n6 2 6\ndirect\n0.316326 0.911223 0.631421 Li\n0.368579 0.683674 0.088777 Li\n0.911223 0.631421 0.316326 Li\n0.088777 0.368579 0.683674 Li\n0.631421 0.316326 0.911223 Li\n0.683674 0.088777 0.368579 Li\n0.830320 0.830320 0.830320 Bi\n0.169680 0.169680 0.169680 Bi\n0.577684 0.956952 0.226581 S\n0.043048 0.773419 0.422316 S\n0.226581 0.577684 0.956952 S\n0.773419 0.422316 0.043048 S\n0.956952 0.226581 0.577684 S\n0.422316 0.043048 0.773419 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Bi",
"S"
],
"chemical_system": "Bi-Li-S",
"density": 3.744101445369248,
"density_atomic": 0.0484151276572753,
"volume": 289.1658181530423,
"volume_molar": 12.4385518564156,
"formula_full": "Li6 Bi2 S6",
"formula_reduced": "Li3BiS3",
"formula_anonymous": "AB3C3",
"energy": -60.616877720000005,
"energy_per_atom": -4.32977698,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -57.59887772,
"band_gap": 2.4456999999999995,
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"is_magnetic": false,
"total_magnetization": 0.0002431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.904000Z",
"spacegroup": 148
}
]
}