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{
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"results": [
{
"id": "mp-1194838",
"created_at": "2022-09-04T14:40:26.501189Z",
"structure_string": "Ga8 Sn4 Ge4 S24\n1.0\n0.000000 6.029974 22.873601\n3.629498 0.000000 22.873601\n3.629498 6.029974 0.000000\nGa Sn Ge S\n8 4 4 24\ndirect\n0.642053 0.991991 0.027884 Ga\n0.027884 0.338073 0.642053 Ga\n0.258009 0.607947 0.911927 Ga\n0.911927 0.222116 0.258009 Ga\n0.956623 0.811155 0.757649 Ga\n0.757649 0.474573 0.956623 Ga\n0.438845 0.293377 0.775427 Ga\n0.775427 0.492351 0.438845 Ga\n0.108712 0.538509 0.396554 Sn\n0.396554 0.956225 0.108712 Sn\n0.711491 0.141288 0.293775 Sn\n0.293775 0.853446 0.711491 Sn\n0.780881 0.719119 0.780881 Ge\n0.530881 0.469119 0.530881 Ge\n0.289329 0.210671 0.289329 Ge\n0.039329 0.960671 0.039329 Ge\n0.426991 0.151423 0.375505 S\n0.375505 0.046081 0.426991 S\n0.098577 0.823009 0.203919 S\n0.203919 0.874495 0.098577 S\n0.792674 0.920370 0.088897 S\n0.088897 0.198059 0.792674 S\n0.329630 0.457326 0.051941 S\n0.051941 0.161103 0.329630 S\n0.287068 0.449799 0.545417 S\n0.545417 0.717715 0.287068 S\n0.800201 0.962932 0.532285 S\n0.532285 0.704583 0.800201 S\n0.930721 0.578810 0.408118 S\n0.408118 0.082350 0.930721 S\n0.671190 0.319279 0.167650 S\n0.167650 0.841882 0.671190 S\n0.382239 0.255230 0.926947 S\n0.926947 0.435583 0.382239 S\n0.994770 0.867761 0.814417 S\n0.814417 0.323053 0.994770 S\n0.922400 0.657904 0.846696 S\n0.846696 0.573000 0.922400 S\n0.592096 0.327600 0.677000 S\n0.677000 0.403304 0.592096 S\n",
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"formula_full": "Ga8 Sn4 Ge4 S24",
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"spacegroup": 43
},
{
"id": "mp-1232102",
"created_at": "2022-09-04T14:40:36.727684Z",
"structure_string": "Tb16 Mg8 S32\n1.0\n7.589525 0.000000 0.000000\n0.000000 12.702087 0.000000\n0.000000 0.000000 12.823286\nTb Mg S\n16 8 32\ndirect\n0.882815 0.109377 0.685335 Tb\n0.117185 0.890623 0.185335 Tb\n0.882815 0.390623 0.185335 Tb\n0.117185 0.609377 0.685335 Tb\n0.381695 0.127668 0.326259 Tb\n0.618305 0.872332 0.826259 Tb\n0.381695 0.372332 0.826259 Tb\n0.618305 0.627668 0.326259 Tb\n0.628663 0.133269 0.992579 Tb\n0.371337 0.866731 0.492579 Tb\n0.628663 0.366731 0.492579 Tb\n0.371337 0.633269 0.992579 Tb\n0.128795 0.133667 0.991411 Tb\n0.871205 0.866333 0.491411 Tb\n0.128795 0.366333 0.491411 Tb\n0.871205 0.633667 0.991411 Tb\n0.381675 0.110279 0.691219 Mg\n0.618325 0.889721 0.191219 Mg\n0.381675 0.389721 0.191219 Mg\n0.618325 0.610279 0.691219 Mg\n0.878458 0.126045 0.321278 Mg\n0.121542 0.873955 0.821278 Mg\n0.878458 0.373955 0.821278 Mg\n0.121542 0.626045 0.321278 Mg\n0.877884 0.012887 0.877752 S\n0.122116 0.987113 0.377752 S\n0.877884 0.487113 0.377752 S\n0.122116 0.512887 0.877752 S\n0.377335 0.032609 0.130207 S\n0.622665 0.967391 0.630207 S\n0.377335 0.467391 0.630207 S\n0.622665 0.532609 0.130207 S\n0.372297 0.021477 0.868964 S\n0.627703 0.978523 0.368964 S\n0.372297 0.478523 0.368964 S\n0.627703 0.521477 0.868964 S\n0.872491 0.041872 0.137378 S\n0.127509 0.958128 0.637378 S\n0.872491 0.458128 0.637378 S\n0.127509 0.541872 0.137378 S\n0.879181 0.212334 0.501075 S\n0.120819 0.787666 0.001075 S\n0.879181 0.287666 0.001075 S\n0.120819 0.712334 0.501075 S\n0.379582 0.212681 0.520073 S\n0.620418 0.787319 0.020073 S\n0.379582 0.287319 0.020073 S\n0.620418 0.712681 0.520073 S\n0.128327 0.232552 0.776303 S\n0.871673 0.767448 0.276303 S\n0.128327 0.267448 0.276303 S\n0.871673 0.732552 0.776303 S\n0.631141 0.231021 0.777168 S\n0.368859 0.768979 0.277168 S\n0.631141 0.268979 0.277168 S\n0.368859 0.731021 0.777168 S\n",
"nsites": 56,
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"elements": [
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"Mg",
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],
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"density": 5.055124834641597,
"density_atomic": 0.045300085279621045,
"volume": 1236.2007632950854,
"volume_molar": 13.293883936040082,
"formula_full": "Tb16 Mg8 S32",
"formula_reduced": "Tb2MgS4",
"formula_anonymous": "AB2C4",
"energy": -340.21020538,
"energy_per_atom": -6.075182238928571,
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"updated_at": "2021-11-28T01:35:06.124000Z",
"spacegroup": 29
},
{
"id": "mp-23485",
"created_at": "2022-09-04T14:40:36.729071Z",
"structure_string": "Ag2 Hg1 I4\n1.0\n-3.268047 3.268047 6.581435\n3.268047 -3.268047 6.581435\n3.268047 3.268047 -6.581435\nAg Hg I\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Hg\n0.629623 0.129983 0.019582 I\n0.870017 0.889599 0.499640 I\n0.110401 0.610041 0.980418 I\n0.389959 0.370377 0.500360 I\n",
"nsites": 7,
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],
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"density": 5.4567958127675285,
"density_atomic": 0.024896647172375642,
"volume": 281.16235698463566,
"volume_molar": 24.188561288212075,
"formula_full": "Ag2 Hg1 I4",
"formula_reduced": "Ag2HgI4",
"formula_anonymous": "AB2C4",
"energy": -15.67813568,
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"updated_at": "2021-11-28T01:35:06.303000Z",
"spacegroup": 82
},
{
"id": "mp-774579",
"created_at": "2022-09-04T14:40:36.121497Z",
"structure_string": "Li4 Ti8 P12 O48\n1.0\n8.367664 0.020004 0.006389\n-4.172186 2.403473 7.562670\n4.160833 -12.074306 7.574583\nLi Ti P O\n4 8 12 48\ndirect\n0.073004 0.758932 0.371704 Li\n0.737058 0.972276 0.160381 Li\n0.262942 0.027724 0.839619 Li\n0.926996 0.241068 0.628296 Li\n0.149393 0.362981 0.071672 Ti\n0.347645 0.880993 0.171433 Ti\n0.145491 0.858815 0.573120 Ti\n0.639541 0.612225 0.326185 Ti\n0.360459 0.387775 0.673815 Ti\n0.652355 0.119007 0.828567 Ti\n0.854509 0.141185 0.426880 Ti\n0.850607 0.637019 0.928328 Ti\n0.031356 0.017238 0.232730 P\n0.035904 0.516512 0.731326 P\n0.465092 0.871497 0.374238 P\n0.540267 0.627660 0.124253 P\n0.248367 0.768058 0.981535 P\n0.246131 0.265028 0.484155 P\n0.753869 0.734972 0.515845 P\n0.751633 0.231942 0.018465 P\n0.459733 0.372340 0.875747 P\n0.534908 0.128503 0.625762 P\n0.968644 0.982762 0.767270 P\n0.964096 0.483488 0.268674 P\n0.167864 0.949875 0.244878 O\n0.221605 0.817322 0.080616 O\n0.155462 0.646627 0.263882 O\n0.260648 0.825582 0.439467 O\n0.002589 0.110360 0.312783 O\n0.998187 0.603190 0.813458 O\n0.120551 0.145502 0.133090 O\n0.117438 0.644053 0.632776 O\n0.488494 0.927389 0.266493 O\n0.529047 0.796639 0.113186 O\n0.100785 0.279063 0.444633 O\n0.116547 0.796029 0.935913 O\n0.379950 0.976478 0.601893 O\n0.377301 0.481385 0.101541 O\n0.486276 0.709799 0.389182 O\n0.180742 0.458311 0.737588 O\n0.207870 0.312236 0.584049 O\n0.523956 0.571009 0.228945 O\n0.208033 0.078823 0.497563 O\n0.201924 0.579886 0.995945 O\n0.736857 0.670189 0.052307 O\n0.165307 0.134776 0.762350 O\n0.456642 0.391662 0.414283 O\n0.460642 0.893515 0.911582 O\n0.539358 0.106485 0.088418 O\n0.543358 0.608338 0.585717 O\n0.834693 0.865224 0.237650 O\n0.263143 0.329811 0.947693 O\n0.798076 0.420114 0.004055 O\n0.791967 0.921177 0.502437 O\n0.476044 0.428991 0.771055 O\n0.792130 0.687763 0.415951 O\n0.819258 0.541689 0.262412 O\n0.513724 0.290201 0.610818 O\n0.620050 0.023522 0.398107 O\n0.622699 0.518615 0.898459 O\n0.899215 0.720937 0.555367 O\n0.883453 0.203971 0.064087 O\n0.470953 0.203361 0.886814 O\n0.511506 0.072611 0.733507 O\n0.882562 0.355947 0.367224 O\n0.879449 0.854498 0.866910 O\n0.997411 0.889640 0.687217 O\n0.001813 0.396810 0.186541 O\n0.739352 0.174418 0.560533 O\n0.844538 0.353373 0.736118 O\n0.778395 0.182678 0.919384 O\n0.832136 0.050125 0.755122 O\n",
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"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.8045694376845636,
"density_atomic": 0.07843647453834875,
"volume": 917.9402876502072,
"volume_molar": 7.677730029867274,
"formula_full": "Li4 Ti8 P12 O48",
"formula_reduced": "LiTi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -589.71747179,
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"spacegroup": 2
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{
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"structure_string": "Ba1 S1 O4\n1.0\n0.000000 3.698780 3.698780\n3.698780 0.000000 3.698780\n3.698780 3.698780 0.000000\nBa S O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 S\n0.883612 0.883612 0.349164 O\n0.883612 0.349164 0.883612 O\n0.883612 0.883612 0.883612 O\n0.349164 0.883612 0.883612 O\n",
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{
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"structure_string": "Zn14 S14\n1.0\n1.925976 -3.335888 0.000000\n1.925976 3.335888 0.000000\n0.000000 0.000000 44.102875\nZn S\n14 14\ndirect\n0.000000 0.000000 0.142864 Zn\n0.333333 0.666667 0.214286 Zn\n0.666667 0.333333 0.071434 Zn\n0.000000 0.000000 0.785723 Zn\n0.333333 0.666667 0.714297 Zn\n0.000000 0.000000 0.642851 Zn\n0.333333 0.666667 0.357162 Zn\n0.333333 0.666667 0.000019 Zn\n0.000000 0.000000 0.428573 Zn\n0.000000 0.000000 0.928585 Zn\n0.666667 0.333333 0.285713 Zn\n0.666667 0.333333 0.500004 Zn\n0.333333 0.666667 0.571427 Zn\n0.333333 0.666667 0.857149 Zn\n0.333333 0.666667 0.767850 S\n0.000000 0.000000 0.982179 S\n0.000000 0.000000 0.196428 S\n0.666667 0.333333 0.339325 S\n0.000000 0.000000 0.696427 S\n0.333333 0.666667 0.410704 S\n0.333333 0.666667 0.910704 S\n0.333333 0.666667 0.267810 S\n0.666667 0.333333 0.553564 S\n0.000000 0.000000 0.839277 S\n0.333333 0.666667 0.053563 S\n0.000000 0.000000 0.482135 S\n0.333333 0.666667 0.624951 S\n0.666667 0.333333 0.124995 S\n",
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"spacegroup": 156
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{
"id": "mp-1038761",
"created_at": "2022-09-04T14:40:26.507486Z",
"structure_string": "Mg6 Bi6\n1.0\n5.332016 0.000000 0.000000\n0.000000 3.542926 0.000000\n0.000000 0.000000 17.738614\nMg Bi\n6 6\ndirect\n-0.000000 0.500000 0.164571 Mg\n0.500000 0.500000 0.060227 Mg\n0.500000 0.000000 0.213718 Mg\n-0.000000 0.000000 0.664571 Mg\n0.500000 -0.000000 0.560227 Mg\n0.500000 0.500000 0.713718 Mg\n0.000000 0.000000 0.018030 Bi\n0.000000 -0.000000 0.305510 Bi\n0.500000 0.500000 0.404610 Bi\n0.000000 0.500000 0.518030 Bi\n-0.000000 0.500000 0.805510 Bi\n0.500000 0.000000 0.904610 Bi\n",
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"updated_at": "2021-11-28T01:34:49.752000Z",
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{
"id": "mp-1095996",
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{
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"structure_string": "Rb2 Li1 Co1 F6\n1.0\n5.825225 0.000000 0.000000\n2.912612 5.044792 0.000000\n2.912612 1.681597 4.756276\nRb Li Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.230023 0.769977 0.230023 F\n0.769977 0.769977 0.230023 F\n0.769977 0.230023 0.769977 F\n0.769977 0.230023 0.230023 F\n0.230023 0.769977 0.769977 F\n0.230023 0.230023 0.769977 F\n",
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"formula_full": "Rb2 Li1 Co1 F6",
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}