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{
"id": "mp-775274",
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"structure_string": "K8 Cr4 O16\n1.0\n8.325536 0.000000 0.000000\n0.000000 6.040998 0.000000\n0.000000 5.676834 10.260162\nK Cr O\n8 4 16\ndirect\n0.271521 0.784555 0.907042 K\n0.508825 0.549906 0.713467 K\n0.228479 0.784555 0.407042 K\n0.008825 0.450094 0.786533 K\n0.991175 0.549906 0.213467 K\n0.771521 0.215445 0.592958 K\n0.491175 0.450094 0.286533 K\n0.728479 0.215445 0.092958 K\n0.733092 0.870682 0.933928 Cr\n0.766908 0.870682 0.433928 Cr\n0.233092 0.129318 0.566072 Cr\n0.266908 0.129318 0.066072 Cr\n0.912676 0.773138 0.915000 O\n0.593065 0.762990 0.872008 O\n0.798443 0.758027 0.593177 O\n0.229105 0.812406 0.640890 O\n0.587324 0.773138 0.415000 O\n0.906935 0.762990 0.372008 O\n0.729105 0.187594 0.859110 O\n0.298443 0.241973 0.906823 O\n0.701557 0.758027 0.093177 O\n0.270895 0.812406 0.140890 O\n0.093065 0.237010 0.627992 O\n0.412676 0.226862 0.585000 O\n0.770895 0.187594 0.359110 O\n0.201557 0.241973 0.406823 O\n0.406935 0.237010 0.127992 O\n0.087324 0.226862 0.085000 O\n",
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{
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"structure_string": "Li14 Fe8 P18 O64\n1.0\n13.857177 0.000000 0.000000\n0.000000 13.857177 0.000000\n0.000000 0.000000 6.387948\nLi Fe P O\n14 8 18 64\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.133868 Li\n0.500000 0.000000 0.633868 Li\n0.744642 0.106481 0.812021 Li\n0.606481 0.244642 0.312021 Li\n0.106481 0.255358 0.187979 Li\n0.244642 0.393519 0.687979 Li\n0.000000 0.500000 0.366132 Li\n0.000000 0.500000 0.866132 Li\n0.500000 0.500000 0.500000 Li\n0.755358 0.606481 0.687979 Li\n0.893519 0.744642 0.187979 Li\n0.393519 0.755358 0.312021 Li\n0.255358 0.893519 0.812021 Li\n0.196768 0.121095 0.623581 Fe\n0.878905 0.196768 0.376419 Fe\n0.378905 0.303232 0.123581 Fe\n0.696768 0.378905 0.876419 Fe\n0.303232 0.621095 0.876419 Fe\n0.621095 0.696768 0.123581 Fe\n0.121095 0.803232 0.376419 Fe\n0.803232 0.878905 0.623581 Fe\n0.000000 0.000000 0.500000 P\n0.692060 0.059995 0.383359 P\n0.246901 0.107336 0.133540 P\n0.559995 0.192060 0.883359 P\n0.892664 0.246901 0.866460 P\n0.392664 0.253099 0.633540 P\n0.059995 0.307940 0.616641 P\n0.746901 0.392664 0.366460 P\n0.192060 0.440005 0.116641 P\n0.500000 0.500000 0.000000 P\n0.807940 0.559995 0.116641 P\n0.253099 0.607336 0.366460 P\n0.940005 0.692060 0.616641 P\n0.607336 0.746901 0.633540 P\n0.107336 0.753099 0.866460 P\n0.440005 0.807940 0.883359 P\n0.753099 0.892664 0.133540 P\n0.307940 0.940005 0.383359 P\n0.728696 0.005547 0.170405 O\n0.742125 0.013072 0.573116 O\n0.583035 0.056623 0.385566 O\n0.065001 0.060462 0.649161 O\n0.939538 0.065001 0.350839 O\n0.556623 0.083035 0.885566 O\n0.187982 0.106481 0.932381 O\n0.179985 0.139957 0.312307 O\n0.338119 0.158181 0.624380 O\n0.341819 0.161881 0.124380 O\n0.730442 0.163750 0.352561 O\n0.860043 0.179985 0.687693 O\n0.893519 0.187982 0.067619 O\n0.505547 0.228696 0.670405 O\n0.663750 0.230442 0.852561 O\n0.513072 0.242125 0.073116 O\n0.013072 0.257875 0.426884 O\n0.163750 0.269558 0.647439 O\n0.005547 0.271304 0.829595 O\n0.393519 0.312018 0.432381 O\n0.360043 0.320015 0.812307 O\n0.230442 0.336250 0.147439 O\n0.841819 0.338119 0.375620 O\n0.838119 0.341819 0.875620 O\n0.679985 0.360043 0.187693 O\n0.687982 0.393519 0.567619 O\n0.056623 0.416965 0.614434 O\n0.439538 0.434999 0.149161 O\n0.565001 0.439538 0.850839 O\n0.083035 0.443377 0.114434 O\n0.242125 0.486928 0.926884 O\n0.228696 0.494453 0.329595 O\n0.771304 0.505547 0.329595 O\n0.757875 0.513072 0.926884 O\n0.916965 0.556623 0.114434 O\n0.434999 0.560462 0.850839 O\n0.560462 0.565001 0.149161 O\n0.943377 0.583035 0.614434 O\n0.312018 0.606481 0.567619 O\n0.320015 0.639957 0.187693 O\n0.161881 0.658181 0.875620 O\n0.158181 0.661881 0.375620 O\n0.769558 0.663750 0.147439 O\n0.639957 0.679985 0.812307 O\n0.606481 0.687982 0.432381 O\n0.994453 0.728696 0.829595 O\n0.836250 0.730442 0.647439 O\n0.986928 0.742125 0.426884 O\n0.486928 0.757875 0.073116 O\n0.336250 0.769558 0.852561 O\n0.494453 0.771304 0.670405 O\n0.106481 0.812018 0.067619 O\n0.139957 0.820015 0.687693 O\n0.269558 0.836250 0.352561 O\n0.658181 0.838119 0.124380 O\n0.661881 0.841819 0.624380 O\n0.820015 0.860043 0.312307 O\n0.812018 0.893519 0.932381 O\n0.443377 0.916965 0.885566 O\n0.060462 0.934999 0.350839 O\n0.934999 0.939538 0.649161 O\n0.416965 0.943377 0.385566 O\n0.257875 0.986928 0.573116 O\n0.271304 0.994453 0.170405 O\n",
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"formula_full": "Li14 Fe8 P18 O64",
"formula_reduced": "Li7Fe4P9O32",
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"spacegroup": 114
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{
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"created_at": "2022-09-04T14:40:32.057374Z",
"structure_string": "K3 Al1 Cl6\n1.0\n0.000000 5.303900 5.303900\n5.303900 0.000000 5.303900\n5.303900 5.303900 0.000000\nK Al Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.779374 0.220626 0.220626 Cl\n0.220626 0.220626 0.779374 Cl\n0.220626 0.779374 0.779374 Cl\n0.220626 0.779374 0.220626 Cl\n0.779374 0.220626 0.779374 Cl\n0.779374 0.779374 0.220626 Cl\n",
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"volume": 298.41178979663795,
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"formula_full": "K3 Al1 Cl6",
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{
"id": "mp-1013544",
"created_at": "2022-09-04T14:40:33.344250Z",
"structure_string": "Ca3 Sb1 As1\n1.0\n5.490000 0.000000 0.000000\n0.000000 5.490000 0.000000\n0.000000 0.000000 5.490000\nCa Sb As\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 As\n",
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"volume": 165.46914900000002,
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{
"id": "mp-1110974",
"created_at": "2022-09-04T14:40:39.263858Z",
"structure_string": "Cs2 Li1 Mo1 F6\n1.0\n6.221087 0.000000 0.000000\n3.110544 5.387620 0.000000\n3.110544 1.795873 5.079497\nCs Li Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.238951 0.761049 0.238951 F\n0.761049 0.761049 0.238951 F\n0.761049 0.238951 0.761049 F\n0.761049 0.238951 0.238951 F\n0.238951 0.761049 0.761049 F\n0.238951 0.238951 0.761049 F\n",
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"formula_full": "Cs2 Li1 Mo1 F6",
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{
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"structure_string": "K1 Ca1 Y1 W1 O6\n1.0\n0.000000 -4.174876 -4.174876\n4.174876 -0.000000 -4.174876\n4.174876 -4.174876 0.000000\nK Ca Y W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 W\n0.766741 0.233259 0.233259 O\n0.233259 0.766741 0.766741 O\n0.766741 0.233259 0.766741 O\n0.233259 0.766741 0.233259 O\n0.766741 0.766741 0.233259 O\n0.233259 0.233259 0.766741 O\n",
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{
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"structure_string": "Lu4 Ag4 Se8\n1.0\n4.190898 0.000000 0.000000\n0.000000 6.815293 0.000000\n0.000000 0.000000 13.677937\nLu Ag Se\n4 4 8\ndirect\n0.272257 0.710348 0.628839 Lu\n0.772257 0.789652 0.371161 Lu\n0.727743 0.210348 0.871161 Lu\n0.227743 0.289652 0.128839 Lu\n0.499207 0.705813 0.877607 Ag\n0.999207 0.794187 0.122393 Ag\n0.500793 0.205813 0.622393 Ag\n0.000793 0.294187 0.377607 Ag\n0.772192 0.912897 0.726865 Se\n0.272192 0.587103 0.273135 Se\n0.227808 0.412897 0.773135 Se\n0.727808 0.087103 0.226865 Se\n0.769662 0.517653 0.528021 Se\n0.269662 0.982347 0.471979 Se\n0.230338 0.017653 0.971979 Se\n0.730338 0.482347 0.028021 Se\n",
"nsites": 16,
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],
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"formula_full": "Lu4 Ag4 Se8",
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{
"id": "mp-1041480",
"created_at": "2022-09-04T14:40:41.260055Z",
"structure_string": "Mg8 Si16 Sn8 O48\n1.0\n5.447004 0.000000 0.000000\n0.000000 9.252499 0.000000\n0.000000 0.000000 19.416052\nMg Si Sn O\n8 16 8 48\ndirect\n0.620366 0.148396 0.374520 Mg\n0.379634 0.851604 0.625480 Mg\n0.620366 0.648396 0.125480 Mg\n0.120366 0.851604 0.125480 Mg\n0.879634 0.148396 0.874520 Mg\n0.379634 0.351604 0.874520 Mg\n0.120366 0.351604 0.374520 Mg\n0.879634 0.648396 0.625480 Mg\n0.523592 0.660097 0.765186 Si\n0.695830 0.838784 0.483814 Si\n0.804170 0.838784 0.983814 Si\n0.976408 0.160097 0.234814 Si\n0.023592 0.339903 0.734814 Si\n0.476408 0.839903 0.265186 Si\n0.195830 0.661216 0.483814 Si\n0.695830 0.338784 0.016186 Si\n0.804170 0.338784 0.516186 Si\n0.976408 0.660097 0.265186 Si\n0.476408 0.339903 0.234814 Si\n0.523592 0.160097 0.734814 Si\n0.304170 0.161216 0.516186 Si\n0.023592 0.839903 0.765186 Si\n0.304170 0.661216 0.983814 Si\n0.195830 0.161216 0.016186 Si\n0.378114 0.968588 0.879741 Sn\n0.621886 0.031412 0.120259 Sn\n0.878114 0.031412 0.620259 Sn\n0.121886 0.968588 0.379741 Sn\n0.378114 0.468588 0.620259 Sn\n0.621886 0.531412 0.379741 Sn\n0.878114 0.531412 0.879741 Sn\n0.121886 0.468588 0.120259 Sn\n0.964118 0.506212 0.305311 O\n0.229936 0.006749 0.053568 O\n0.035882 0.493788 0.694689 O\n0.705527 0.331442 0.930813 O\n0.205527 0.168558 0.930813 O\n0.932529 0.235550 0.041307 O\n0.958706 0.660926 0.180034 O\n0.041294 0.839074 0.680034 O\n0.705527 0.831442 0.569187 O\n0.958706 0.160926 0.319966 O\n0.464118 0.493788 0.194689 O\n0.794473 0.331442 0.430813 O\n0.770064 0.993251 0.946432 O\n0.458706 0.839074 0.180034 O\n0.535882 0.006212 0.694689 O\n0.229936 0.506749 0.446432 O\n0.464118 0.993788 0.305311 O\n0.231878 0.743664 0.289439 O\n0.268122 0.743664 0.789439 O\n0.567471 0.735550 0.958693 O\n0.794473 0.831442 0.069187 O\n0.541294 0.660926 0.680034 O\n0.729936 0.493251 0.053568 O\n0.231878 0.243664 0.210561 O\n0.294473 0.168558 0.430813 O\n0.541294 0.160926 0.819966 O\n0.770064 0.493251 0.553568 O\n0.205527 0.668558 0.569187 O\n0.270064 0.506749 0.946432 O\n0.731878 0.756336 0.289439 O\n0.035882 0.993788 0.805311 O\n0.768122 0.756336 0.789439 O\n0.768122 0.256336 0.710561 O\n0.729936 0.993251 0.446432 O\n0.294473 0.668558 0.069187 O\n0.270064 0.006749 0.553568 O\n0.268122 0.243664 0.710561 O\n0.067471 0.764450 0.958693 O\n0.432529 0.764450 0.458693 O\n0.731878 0.256336 0.210561 O\n0.432529 0.264450 0.041307 O\n0.567471 0.235550 0.541307 O\n0.067471 0.264450 0.541307 O\n0.458706 0.339074 0.319966 O\n0.535882 0.506212 0.805311 O\n0.932529 0.735550 0.458693 O\n0.041294 0.339074 0.819966 O\n0.964118 0.006212 0.194689 O\n",
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"id": "mp-1516595",
"created_at": "2022-09-04T14:40:37.924579Z",
"structure_string": "Na4 Sr4 La4 W4 O24\n1.0\n8.470587 0.000000 0.000000\n0.000000 8.513223 0.000000\n0.000000 0.000000 8.475482\nNa Sr La W O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Na\n0.500000 0.500000 0.500000 Na\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.750000 0.250000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.025357 0.202535 0.281537 O\n0.974643 0.797465 0.281537 O\n0.974643 0.202535 0.718463 O\n0.025357 0.797465 0.718463 O\n0.293129 0.027147 0.212684 O\n0.293129 0.972853 0.787316 O\n0.706871 0.972853 0.212684 O\n0.706871 0.027147 0.787316 O\n0.212664 0.292494 0.023846 O\n0.787336 0.292494 0.976154 O\n0.212664 0.707506 0.976154 O\n0.787336 0.707506 0.023846 O\n0.474643 0.297465 0.218463 O\n0.525357 0.702535 0.218463 O\n0.525357 0.297465 0.781537 O\n0.474643 0.702535 0.781537 O\n0.206871 0.472853 0.287316 O\n0.206871 0.527147 0.712684 O\n0.793129 0.527147 0.287316 O\n0.793129 0.472853 0.712684 O\n0.287336 0.207506 0.476154 O\n0.712664 0.207506 0.523846 O\n0.287336 0.792494 0.523846 O\n0.712664 0.792494 0.476154 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Sr",
"La",
"W",
"O"
],
"chemical_system": "La-Na-O-Sr-W",
"density": 5.752828511888133,
"density_atomic": 0.0654467475076221,
"volume": 611.1839246914676,
"volume_molar": 9.201589061853143,
"formula_full": "Na4 Sr4 La4 W4 O24",
"formula_reduced": "NaSrLaWO6",
"formula_anonymous": "ABCDE6",
"energy": -317.23420741,
"energy_per_atom": -7.93085518525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.99420741,
"band_gap": 3.0666,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.182000Z",
"spacegroup": 48
}
]
}