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{
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{
"id": "mp-13314",
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"structure_string": "Sc1 Tl1 Te2\n1.0\n8.236074 -2.135084 0.000000\n8.236074 2.135084 0.000000\n7.682584 0.000000 3.656418\nSc Tl Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.734094 0.734094 0.734094 Te\n0.265906 0.265906 0.265906 Te\n",
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{
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},
{
"id": "mp-1226914",
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"structure_string": "Cd2 In4 Se4 S4\n1.0\n0.000000 5.662437 5.662437\n5.662437 0.000000 5.662437\n5.662437 5.662437 0.000000\nCd In Se S\n2 4 4 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.115120 0.628293 0.628293 In\n0.628293 0.115120 0.628293 In\n0.628293 0.628293 0.115120 In\n0.628293 0.628293 0.628293 In\n0.847206 0.384265 0.384265 Se\n0.384265 0.847206 0.384265 Se\n0.384265 0.384265 0.847206 Se\n0.384265 0.384265 0.384265 Se\n0.405703 0.864766 0.864766 S\n0.864766 0.405703 0.864766 S\n0.864766 0.864766 0.405703 S\n0.864766 0.864766 0.864766 S\n",
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"formula_full": "Cd2 In4 Se4 S4",
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"updated_at": "2021-11-28T01:36:30.475000Z",
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},
{
"id": "mp-1080350",
"created_at": "2022-09-04T14:40:34.275697Z",
"structure_string": "Ce3 Se6\n1.0\n5.509432 0.000000 0.000000\n-2.211722 6.928299 0.000000\n-2.033660 -2.649498 6.896472\nCe Se\n3 6\ndirect\n0.926888 0.430060 0.466668 Ce\n0.270116 0.688607 0.092019 Ce\n0.755737 0.985658 0.761250 Ce\n0.501917 0.071679 0.424390 Se\n0.810933 0.337726 0.069972 Se\n0.481193 0.581489 0.439646 Se\n0.196048 0.838721 0.764376 Se\n0.809910 0.815356 0.066871 Se\n0.192259 0.334705 0.775808 Se\n",
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"formula_full": "Ce3 Se6",
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{
"id": "mp-604337",
"created_at": "2022-09-04T14:40:29.242529Z",
"structure_string": "Cd8 H32 N64\n1.0\n11.927244 0.000000 0.000000\n0.000000 7.968411 0.000000\n0.000000 1.024640 12.727797\nCd H N\n8 32 64\ndirect\n0.032636 0.222892 0.889180 Cd\n0.532636 0.277108 0.110820 Cd\n0.435551 0.156820 0.404048 Cd\n0.064449 0.656820 0.404048 Cd\n0.467364 0.722892 0.889180 Cd\n0.935551 0.343180 0.595952 Cd\n0.564449 0.843180 0.595952 Cd\n0.967364 0.777108 0.110820 Cd\n0.725062 0.352121 0.240590 H\n0.171682 0.242436 0.587717 H\n0.194425 0.173784 0.053287 H\n0.883111 0.959365 0.283329 H\n0.694425 0.326216 0.946713 H\n0.774938 0.852121 0.240590 H\n0.805575 0.826216 0.946713 H\n0.837780 0.610199 0.328418 H\n0.518717 0.376789 0.858429 H\n0.671682 0.257564 0.412283 H\n0.981283 0.876789 0.858429 H\n0.373446 0.506476 0.186590 H\n0.677459 0.513320 0.994816 H\n0.116889 0.040635 0.716671 H\n0.822541 0.013320 0.994816 H\n0.177459 0.986680 0.005184 H\n0.828318 0.757564 0.412283 H\n0.322541 0.486680 0.005184 H\n0.305575 0.673784 0.053287 H\n0.383111 0.540635 0.716671 H\n0.328318 0.742436 0.587717 H\n0.126554 0.006476 0.186590 H\n0.481283 0.623211 0.141571 H\n0.337780 0.889801 0.671582 H\n0.626554 0.493524 0.813410 H\n0.225062 0.147879 0.759410 H\n0.662220 0.110199 0.328418 H\n0.162220 0.389801 0.671582 H\n0.274938 0.647879 0.759410 H\n0.873446 0.993524 0.813410 H\n0.616889 0.459365 0.283329 H\n0.018717 0.123211 0.141571 H\n0.373031 0.779680 0.651188 N\n0.858868 0.843700 0.260166 N\n0.047384 0.710207 0.642721 N\n0.244637 0.582663 0.474066 N\n0.178418 0.378617 0.171990 N\n0.378492 0.083960 0.931912 N\n0.109937 0.947390 0.385981 N\n0.626969 0.220320 0.348812 N\n0.755363 0.417337 0.525934 N\n0.403881 0.207061 0.972454 N\n0.609937 0.552610 0.614019 N\n0.098296 0.776037 0.706632 N\n0.152096 0.464547 0.889463 N\n0.598296 0.723963 0.293368 N\n0.596119 0.792939 0.027546 N\n0.321582 0.878617 0.171990 N\n0.183858 0.013038 0.429357 N\n0.634722 0.001169 0.800794 N\n0.994753 0.642687 0.577697 N\n0.903881 0.292939 0.027546 N\n0.136107 0.088005 0.031914 N\n0.652096 0.035453 0.110537 N\n0.363893 0.588005 0.031914 N\n0.952616 0.289793 0.357279 N\n0.909243 0.375435 0.773180 N\n0.847904 0.535453 0.110537 N\n0.126969 0.279680 0.651188 N\n0.641132 0.343700 0.260166 N\n0.890063 0.052610 0.614019 N\n0.090757 0.624565 0.226820 N\n0.347904 0.964547 0.889463 N\n0.873031 0.720320 0.348812 N\n0.409243 0.124565 0.226820 N\n0.678418 0.121383 0.828010 N\n0.121508 0.583960 0.931912 N\n0.358868 0.656300 0.739834 N\n0.316142 0.513038 0.429357 N\n0.494753 0.857313 0.422303 N\n0.505247 0.142687 0.577697 N\n0.744637 0.917337 0.525934 N\n0.816142 0.986962 0.570643 N\n0.401704 0.276037 0.706632 N\n0.096119 0.707061 0.972454 N\n0.865278 0.501169 0.800794 N\n0.005247 0.357313 0.422303 N\n0.590757 0.875435 0.773180 N\n0.863893 0.911995 0.968086 N\n0.878492 0.416040 0.068088 N\n0.636107 0.411995 0.968086 N\n0.927269 0.971087 0.876058 N\n0.901704 0.223963 0.293368 N\n0.072731 0.028913 0.123942 N\n0.390063 0.447390 0.385981 N\n0.547384 0.789793 0.357279 N\n0.427269 0.528913 0.123942 N\n0.572731 0.471087 0.876058 N\n0.141132 0.156300 0.739834 N\n0.452616 0.210207 0.642721 N\n0.683858 0.486962 0.570643 N\n0.134722 0.498831 0.199206 N\n0.821582 0.621383 0.828010 N\n0.365278 0.998831 0.199206 N\n0.621508 0.916040 0.068088 N\n0.255363 0.082663 0.474066 N\n",
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"elements": [
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"density": 2.5093041238416287,
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"volume": 1209.664874818002,
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"formula_full": "Cd8 H32 N64",
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"formula_anonymous": "AB4C8",
"energy": -655.33241767,
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{
"id": "mp-867682",
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"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n4.424348 5.312308 0.051949\n-5.884107 5.293871 -0.013372\n-2.063204 -2.792536 6.462034\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.747328 0.821055 0.180224 Li\n0.247350 0.321033 0.180267 Li\n0.496816 0.499666 0.993835 V\n0.997062 0.999768 0.994103 V\n0.002555 0.498246 0.502510 Cr\n0.502753 0.998109 0.502589 Cr\n0.275556 0.841792 0.756008 P\n0.775647 0.341751 0.756092 P\n0.724299 0.162531 0.243698 P\n0.224284 0.662510 0.243689 P\n0.195494 0.932953 0.907291 O\n0.695448 0.432875 0.907260 O\n0.588104 0.235485 0.597412 O\n0.087919 0.735640 0.597232 O\n0.342114 0.982917 0.664509 O\n0.842062 0.482885 0.664520 O\n0.518133 0.276898 0.125325 O\n0.018154 0.776910 0.125306 O\n0.478763 0.732477 0.901964 O\n0.978960 0.232618 0.902082 O\n0.665479 0.013094 0.336111 O\n0.165346 0.513111 0.336055 O\n0.420933 0.763606 0.395382 O\n0.920898 0.263635 0.395370 O\n0.789036 0.063971 0.086352 O\n0.288887 0.563889 0.086331 O\n0.233957 0.090944 0.260050 F\n0.733852 0.591004 0.259906 F\n0.767320 0.911980 0.738449 F\n0.267027 0.412048 0.737965 F\n",
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{
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"structure_string": "Mg14 Zn1 Si1\n1.0\n6.232326 -0.000000 0.000000\n-3.116163 5.397352 -0.000000\n-0.000000 0.000000 10.253091\nMg Zn Si\n14 1 1\ndirect\n0.166756 0.833378 0.125000 Mg\n0.165975 0.832987 0.625000 Mg\n0.666622 0.333244 0.125000 Mg\n0.667013 0.334025 0.625000 Mg\n0.666622 0.833378 0.125000 Mg\n0.667013 0.832987 0.625000 Mg\n0.331128 0.168872 0.374533 Mg\n0.331128 0.168872 0.875467 Mg\n0.331128 0.662257 0.374533 Mg\n0.331128 0.662257 0.875467 Mg\n0.837743 0.168872 0.374533 Mg\n0.837743 0.168872 0.875467 Mg\n0.833333 0.666667 0.373632 Mg\n0.833333 0.666667 0.876368 Mg\n0.166667 0.333333 0.125000 Zn\n0.166667 0.333333 0.625000 Si\n",
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{
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{
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{
"id": "mp-1047316",
"created_at": "2022-09-04T14:45:00.964052Z",
"structure_string": "Mn2 Zn4 W2 O12\n1.0\n2.634789 -2.694651 -3.757994\n5.355901 5.614843 -0.277361\n2.652919 -2.981104 4.001267\nMn Zn W O\n2 4 2 12\ndirect\n0.508563 0.993536 0.505524 Mn\n0.008672 0.493506 0.005482 Mn\n0.508223 0.281683 0.929374 Zn\n0.008099 0.781710 0.429340 Zn\n0.008311 0.249515 0.493008 Zn\n0.508377 0.749464 0.993095 Zn\n0.508176 0.494296 0.503384 W\n0.008211 0.994283 0.003395 W\n0.220074 0.403793 0.692849 O\n0.720023 0.903837 0.192912 O\n0.157214 0.044347 0.332449 O\n0.657185 0.544355 0.832438 O\n0.647932 0.255713 0.543863 O\n0.147934 0.755700 0.043831 O\n0.314998 0.055241 0.857937 O\n0.814997 0.555252 0.357949 O\n0.865551 0.220394 0.023527 O\n0.365458 0.720397 0.523549 O\n0.343868 0.413627 0.215278 O\n0.843890 0.913645 0.715280 O\n",
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"nelements": 4,
"elements": [
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"W",
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],
"chemical_system": "Mn-O-W-Zn",
"density": 6.644156775018208,
"density_atomic": 0.08593792226266603,
"volume": 232.72612920371466,
"volume_molar": 7.007547542973581,
"formula_full": "Mn2 Zn4 W2 O12",
"formula_reduced": "MnZn2WO6",
"formula_anonymous": "ABC2D6",
"energy": -148.30999932,
"energy_per_atom": -7.4154999660000005,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -127.85399932,
"band_gap": 2.0924000000000005,
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"is_magnetic": true,
"total_magnetization": 2.7e-06,
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"updated_at": "2021-11-28T01:36:50.278000Z",
"spacegroup": 146
},
{
"id": "mp-560522",
"created_at": "2022-09-04T14:41:58.926189Z",
"structure_string": "Mn6 S6 O18\n1.0\n-3.738983 6.608645 -2.653959\n0.001037 0.000926 8.043429\n7.592744 0.000887 -2.653258\nMn S O\n6 6 18\ndirect\n0.318513 0.634553 0.813658 Mn\n0.681392 0.365185 0.186097 Mn\n0.634514 0.814040 0.318840 Mn\n0.365325 0.186138 0.681363 Mn\n0.814056 0.318601 0.634361 Mn\n0.186056 0.681279 0.365443 Mn\n0.210587 0.352709 0.024586 S\n0.647308 0.975444 0.789444 S\n0.024579 0.210593 0.352705 S\n0.789414 0.647319 0.975414 S\n0.975444 0.789436 0.647330 S\n0.352685 0.024558 0.210579 S\n0.555470 0.229593 0.340961 O\n0.770419 0.659052 0.444548 O\n0.444531 0.770414 0.659017 O\n0.340964 0.555461 0.229587 O\n0.229611 0.340953 0.555483 O\n0.659054 0.444540 0.770398 O\n0.879692 0.585598 0.132539 O\n0.867481 0.120340 0.414423 O\n0.132545 0.879691 0.585592 O\n0.585582 0.132513 0.879651 O\n0.414404 0.867465 0.120322 O\n0.120332 0.414415 0.867467 O\n0.019579 0.628024 0.688581 O\n0.980402 0.371982 0.311430 O\n0.627991 0.688523 0.019611 O\n0.371996 0.311469 0.980457 O\n0.311500 0.980460 0.372045 O\n0.688573 0.019652 0.628070 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "Mn-O-S",
"density": 3.332019111680299,
"density_atomic": 0.0743174187485577,
"volume": 403.6738695338799,
"volume_molar": 8.103269544889669,
"formula_full": "Mn6 S6 O18",
"formula_reduced": "MnSO3",
"formula_anonymous": "ABC3",
"energy": -225.02117158,
"energy_per_atom": -7.500705719333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -202.64717158,
"band_gap": 3.339,
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"is_magnetic": true,
"total_magnetization": 2.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.545000Z",
"spacegroup": 148
},
{
"id": "mp-1211741",
"created_at": "2022-09-04T14:41:54.846783Z",
"structure_string": "La6 Ta2 Ti4 O22\n1.0\n3.958413 0.000000 0.000000\n0.000000 5.625109 0.000000\n0.000000 0.000000 20.413407\nLa Ta Ti O\n6 2 4 22\ndirect\n0.500000 0.185936 0.127296 La\n0.500000 0.685936 0.872704 La\n0.000000 0.691869 0.240464 La\n0.000000 0.191869 0.759536 La\n0.000000 0.721904 0.566036 La\n0.000000 0.221904 0.433964 La\n0.000000 0.731842 0.062969 Ta\n0.000000 0.231842 0.937031 Ta\n0.500000 0.729089 0.705099 Ti\n0.500000 0.229089 0.294901 Ti\n0.500000 0.731006 0.423446 Ti\n0.500000 0.231006 0.576554 Ti\n0.000000 0.943259 0.145443 O\n0.000000 0.443259 0.854557 O\n0.500000 0.560018 0.350134 O\n0.500000 0.060018 0.649866 O\n0.000000 0.070512 0.020623 O\n0.000000 0.570512 0.979377 O\n0.500000 0.966310 0.242157 O\n0.500000 0.466310 0.757843 O\n0.500000 0.961914 0.516711 O\n0.500000 0.461914 0.483289 O\n0.500000 0.765266 0.065776 O\n0.500000 0.265266 0.934224 O\n0.000000 0.462654 0.121183 O\n0.000000 0.962654 0.878817 O\n0.500000 0.445702 0.222106 O\n0.500000 0.945702 0.777894 O\n0.000000 0.262691 0.306266 O\n0.000000 0.762691 0.693734 O\n0.000000 0.764171 0.438204 O\n0.000000 0.264171 0.561796 O\n0.500000 0.556856 0.617557 O\n0.500000 0.056856 0.382443 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"Ta",
"Ti",
"O"
],
"chemical_system": "La-O-Ta-Ti",
"density": 6.352242025098666,
"density_atomic": 0.0748016841188319,
"volume": 454.53522070421195,
"volume_molar": 8.050809057230678,
"formula_full": "La6 Ta2 Ti4 O22",
"formula_reduced": "La3TaTi2O11",
"formula_anonymous": "AB2C3D11",
"energy": -321.13523334,
"energy_per_atom": -9.445153921764707,
"energy_above_hull": null,
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"formation_energy": null,
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"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.636000Z",
"spacegroup": 26
}
]
}