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{
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{
"id": "mp-631563",
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{
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"structure_string": "Sb4 S4 Br12 F24\n1.0\n9.811672 0.000000 0.000000\n0.000000 8.363382 0.000000\n0.000000 1.485443 12.609065\nSb S Br F\n4 4 12 24\ndirect\n0.727748 0.795477 0.561290 Sb\n0.772252 0.795477 0.061290 Sb\n0.227748 0.204523 0.938710 Sb\n0.272252 0.204523 0.438710 Sb\n0.196917 0.793498 0.212713 S\n0.303083 0.793498 0.712713 S\n0.803083 0.206502 0.787287 S\n0.696917 0.206502 0.287287 S\n0.189405 0.577696 0.130639 Br\n0.566007 0.262970 0.148378 Br\n0.810595 0.422304 0.869361 Br\n0.403591 0.793295 0.275332 Br\n0.066007 0.737030 0.351622 Br\n0.433993 0.737030 0.851622 Br\n0.689405 0.422304 0.369361 Br\n0.096409 0.793295 0.775332 Br\n0.596409 0.206705 0.724668 Br\n0.903591 0.206705 0.224668 Br\n0.933993 0.262970 0.648378 Br\n0.310595 0.577696 0.630639 Br\n0.052114 0.121977 0.905746 F\n0.821097 0.588597 0.132501 F\n0.447886 0.121977 0.405746 F\n0.155987 0.269918 0.068993 F\n0.278372 0.000167 0.013142 F\n0.903028 0.708376 0.527684 F\n0.596972 0.708376 0.027684 F\n0.178903 0.411403 0.867499 F\n0.344013 0.269918 0.568993 F\n0.403028 0.291624 0.972316 F\n0.655987 0.730082 0.431007 F\n0.678903 0.588597 0.632501 F\n0.844013 0.730082 0.931007 F\n0.700009 0.859710 0.190564 F\n0.778372 0.999833 0.486858 F\n0.947886 0.878023 0.094254 F\n0.221628 0.000167 0.513142 F\n0.200009 0.140290 0.309436 F\n0.299991 0.140290 0.809436 F\n0.721628 0.999833 0.986858 F\n0.096972 0.291624 0.472316 F\n0.321097 0.411403 0.367499 F\n0.552114 0.878023 0.594254 F\n0.799991 0.859710 0.690564 F\n",
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"formula_full": "Sb4 S4 Br12 F24",
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{
"id": "mp-13396",
"created_at": "2022-09-04T14:48:13.047239Z",
"structure_string": "Li1 In2 Rh1\n1.0\n0.000000 3.267368 3.267368\n3.267368 0.000000 3.267368\n3.267368 3.267368 0.000000\nLi In Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 Rh\n",
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"formula_full": "Li1 In2 Rh1",
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"spacegroup": 225
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{
"id": "mp-1215929",
"created_at": "2022-09-04T14:39:30.933413Z",
"structure_string": "Y2 Mg2 Al8\n1.0\n2.760374 -4.781109 0.000000\n2.760374 4.781109 0.000000\n0.000000 0.000000 8.913024\nY Mg Al\n2 2 8\ndirect\n0.666667 0.333333 0.930056 Y\n0.333333 0.666667 0.069944 Y\n0.333333 0.666667 0.441032 Mg\n0.666667 0.333333 0.558968 Mg\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.829826 0.170174 0.251958 Al\n0.829826 0.659651 0.251958 Al\n0.340349 0.170174 0.251958 Al\n0.170174 0.829826 0.748042 Al\n0.170174 0.340349 0.748042 Al\n0.659651 0.829826 0.748042 Al\n",
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"formula_full": "Y2 Mg2 Al8",
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"updated_at": "2021-11-28T01:34:34.584000Z",
"spacegroup": 164
},
{
"id": "mp-8124",
"created_at": "2022-09-04T14:39:59.443045Z",
"structure_string": "Yb2 Cu2 Si2\n1.0\n2.041356 -3.535732 0.000000\n2.041356 3.535732 0.000000\n0.000000 0.000000 8.067080\nYb Cu Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n",
"nsites": 6,
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"formula_full": "Yb2 Cu2 Si2",
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},
{
"id": "mp-1183057",
"created_at": "2022-09-04T14:41:15.153496Z",
"structure_string": "Ac3\n1.0\n2.001328 -3.466402 0.000000\n2.001328 3.466402 0.000000\n0.000000 0.000000 9.803856\nAc\n3\ndirect\n0.655046 0.655046 0.000000 Ac\n0.344954 0.000000 0.333333 Ac\n0.000000 0.344954 0.666667 Ac\n",
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"spacegroup": 152
},
{
"id": "mp-1192007",
"created_at": "2022-09-04T14:40:09.776588Z",
"structure_string": "Rb4 As4 Se12 O2\n1.0\n2.848701 11.342800 0.000000\n-2.848701 11.342800 0.000000\n0.000000 6.334494 10.471246\nRb As Se O\n4 4 12 2\ndirect\n0.562713 0.594991 0.551285 Rb\n0.405009 0.437287 0.948715 Rb\n0.437287 0.405009 0.448715 Rb\n0.594991 0.562713 0.051285 Rb\n0.140121 0.220554 0.214693 As\n0.779446 0.859879 0.285307 As\n0.859879 0.779446 0.785307 As\n0.220554 0.140121 0.714693 As\n0.717389 0.652236 0.186566 Se\n0.347764 0.282611 0.313434 Se\n0.282611 0.347764 0.813434 Se\n0.652236 0.717389 0.686566 Se\n0.174799 0.210312 0.404762 Se\n0.789688 0.825201 0.095238 Se\n0.825201 0.789688 0.595238 Se\n0.210312 0.174799 0.904762 Se\n0.034063 0.076041 0.322572 Se\n0.923959 0.965937 0.177428 Se\n0.965937 0.923959 0.677428 Se\n0.076041 0.034063 0.822572 Se\n0.876852 0.123148 0.750000 O\n0.123148 0.876852 0.250000 O\n",
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{
"id": "mp-1234059",
"created_at": "2022-09-04T14:40:57.651721Z",
"structure_string": "Rb2 Ba8 Ca1 Sb6 O2\n1.0\n8.527998 -0.239706 -3.930963\n-2.181038 8.247865 -3.930963\n0.055410 0.069913 10.687426\nRb Ba Ca Sb O\n2 8 1 6 2\ndirect\n0.983771 0.007667 0.000000 Rb\n0.507667 0.483771 0.000000 Rb\n0.495192 0.684099 0.698835 Ba\n0.184099 0.995192 0.698835 Ba\n0.796357 0.985265 0.301165 Ba\n0.969915 0.469915 0.594318 Ba\n0.485265 0.296357 0.301165 Ba\n0.741627 0.241627 0.731059 Ba\n0.010568 0.510568 0.268941 Ba\n0.375598 0.875598 0.405682 Ba\n0.154982 0.654982 0.000000 Ca\n0.842174 0.657947 0.000000 Sb\n0.611418 0.111418 0.000000 Sb\n0.157947 0.342174 0.000000 Sb\n0.386081 0.886081 0.000000 Sb\n0.249137 0.249137 0.500000 Sb\n0.749137 0.749137 0.500000 Sb\n0.741644 0.241644 0.491363 O\n0.250280 0.750280 0.508637 O\n",
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"formula_full": "Rb2 Ba8 Ca1 Sb6 O2",
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"spacegroup": 42
},
{
"id": "mp-1226810",
"created_at": "2022-09-04T14:43:49.968269Z",
"structure_string": "Cd1 Ga2 Se2 S2\n1.0\n5.838012 0.085487 0.000000\n0.085234 5.734173 0.000000\n2.961623 2.909830 5.317637\nCd Ga Se S\n1 2 2 2\ndirect\n0.003677 0.003677 0.992646 Cd\n0.745758 0.245758 0.508483 Ga\n0.504713 0.504713 0.990573 Ga\n0.586692 0.604977 0.274071 Se\n0.139237 0.120952 0.274071 Se\n0.855595 0.394481 0.730078 S\n0.414328 0.875442 0.730078 S\n",
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"volume": 177.97537795502575,
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"formula_full": "Cd1 Ga2 Se2 S2",
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{
"id": "mp-1349414",
"created_at": "2022-09-04T14:44:19.171850Z",
"structure_string": "H26 Pd4 Pt1 C22 O16\n1.0\n10.185673 0.000000 0.000000\n-4.566653 9.194577 0.000000\n-0.622785 -5.050279 9.683097\nH Pd Pt C O\n26 4 1 22 16\ndirect\n0.581574 0.273453 0.832211 H\n0.418426 0.726547 0.167789 H\n0.646833 0.424919 0.685088 H\n0.353167 0.575081 0.314912 H\n0.543136 0.423590 0.854122 H\n0.456864 0.576410 0.145878 H\n0.464756 0.370540 0.608485 H\n0.535244 0.629460 0.391515 H\n0.115697 0.112097 0.570368 H\n0.884303 0.887903 0.429632 H\n0.165904 0.302758 0.565744 H\n0.834096 0.697242 0.434256 H\n0.339972 0.276059 0.483049 H\n0.660028 0.723941 0.516951 H\n0.679900 0.035426 0.524362 H\n0.320100 0.964574 0.475638 H\n0.783578 0.221632 0.536063 H\n0.216422 0.778368 0.463937 H\n0.559746 0.121185 0.592679 H\n0.440254 0.878815 0.407321 H\n0.756840 0.914610 0.709028 H\n0.243160 0.085390 0.290972 H\n0.692569 0.024805 0.801623 H\n0.307431 0.975195 0.198377 H\n0.669192 0.853631 0.887987 H\n0.330808 0.146369 0.112013 H\n0.886933 0.266441 0.067498 Pd\n0.113067 0.733559 0.932502 Pd\n0.194729 0.509637 0.845340 Pd\n0.805271 0.490363 0.154660 Pd\n0.000000 0.000000 0.000000 Pt\n0.547068 0.349068 0.794495 C\n0.452932 0.650932 0.205505 C\n0.370637 0.248793 0.816234 C\n0.629363 0.751207 0.183766 C\n0.348743 0.275492 0.706432 C\n0.651257 0.724508 0.293568 C\n0.198110 0.183858 0.705234 C\n0.801890 0.816142 0.294766 C\n0.206565 0.220526 0.572253 C\n0.793435 0.779474 0.427747 C\n0.739813 0.230504 0.371340 C\n0.260187 0.769496 0.628660 C\n0.686774 0.145947 0.515118 C\n0.313226 0.854053 0.484882 C\n0.478624 0.804738 0.834776 C\n0.521376 0.195262 0.165224 C\n0.660302 0.906750 0.805785 C\n0.339698 0.093250 0.194215 C\n0.970989 0.349320 0.869205 C\n0.029011 0.650680 0.130795 C\n0.129322 0.381489 0.027568 C\n0.870678 0.618511 0.972432 C\n0.250200 0.142021 0.940220 O\n0.749800 0.857979 0.059780 O\n0.046550 0.068041 0.809982 O\n0.953450 0.931959 0.190018 O\n0.790419 0.174733 0.282252 O\n0.209581 0.825267 0.717748 O\n0.729415 0.350094 0.351817 O\n0.270585 0.649906 0.648183 O\n0.442398 0.679863 0.809192 O\n0.557602 0.320137 0.190808 O\n0.376579 0.851241 0.882627 O\n0.623421 0.148759 0.117373 O\n0.913623 0.322220 0.800111 O\n0.086377 0.677780 0.199889 O\n0.197330 0.382610 0.087554 O\n0.802670 0.617390 0.912446 O\n",
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{
"id": "mp-510347",
"created_at": "2022-09-04T14:39:42.658027Z",
"structure_string": "In10 S10 Br2\n1.0\n4.003197 0.000000 0.000000\n0.000000 9.238199 0.000000\n0.000000 0.000000 15.137203\nIn S Br\n10 10 2\ndirect\n0.000000 0.887213 0.403130 In\n0.500000 0.112787 0.903130 In\n0.500000 0.606394 0.525747 In\n0.000000 0.393606 0.025747 In\n0.500000 0.185074 0.302138 In\n0.000000 0.814926 0.802138 In\n0.500000 0.479578 0.255886 In\n0.000000 0.520422 0.755886 In\n0.500000 0.860117 0.109437 In\n0.000000 0.139883 0.609437 In\n0.500000 0.701525 0.361342 S\n0.000000 0.298475 0.861342 S\n0.500000 0.434820 0.661912 S\n0.000000 0.565180 0.161912 S\n0.000000 0.770893 0.563579 S\n0.500000 0.229107 0.063579 S\n0.500000 0.059588 0.453745 S\n0.000000 0.940412 0.953745 S\n0.000000 0.028744 0.251338 S\n0.500000 0.971256 0.751338 S\n0.000000 0.402942 0.458426 Br\n0.500000 0.597058 0.958426 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"In",
"S",
"Br"
],
"chemical_system": "Br-In-S",
"density": 4.830963434381517,
"density_atomic": 0.0392991149661786,
"volume": 559.8090445276828,
"volume_molar": 15.323858476667334,
"formula_full": "In10 S10 Br2",
"formula_reduced": "In5S5Br",
"formula_anonymous": "AB5C5",
"energy": -90.31547937,
"energy_per_atom": -4.105249062272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.21747937,
"band_gap": 1.1148999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033767,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.530000Z",
"spacegroup": 31
},
{
"id": "mp-1223038",
"created_at": "2022-09-04T14:42:15.208762Z",
"structure_string": "La2 Ag2 Pb2\n1.0\n-2.470086 -4.347109 -0.009708\n-4.940173 0.000000 0.000000\n0.000000 -0.018683 -8.346520\nLa Ag Pb\n2 2 2\ndirect\n0.998789 0.000605 0.725983 La\n0.001211 0.999395 0.274017 La\n0.331819 0.334090 0.513377 Ag\n0.668181 0.665910 0.486623 Ag\n0.665353 0.667323 0.052844 Pb\n0.334647 0.332677 0.947156 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Ag",
"Pb"
],
"chemical_system": "Ag-La-Pb",
"density": 8.411313172323084,
"density_atomic": 0.03347382145599549,
"volume": 179.24454809820767,
"volume_molar": 17.99059831849995,
"formula_full": "La2 Ag2 Pb2",
"formula_reduced": "LaAgPb",
"formula_anonymous": "ABC",
"energy": -24.63124845,
"energy_per_atom": -4.105208075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.63124845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.769000Z",
"spacegroup": 164
}
]
}