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{
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{
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{
"id": "mp-1221719",
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"structure_string": "Mo18 Os12\n1.0\n0.000000 0.000000 4.977927\n9.674349 -0.010415 0.000000\n-0.010415 9.674349 0.000000\nMo Os\n18 12\ndirect\n0.499445 0.103853 0.896147 Mo\n0.499445 0.896147 0.103853 Mo\n0.999138 0.396960 0.396960 Mo\n0.999138 0.603040 0.603040 Mo\n0.499767 0.369253 0.961805 Mo\n0.499767 0.630747 0.038195 Mo\n0.000866 0.132104 0.464986 Mo\n0.000866 0.867896 0.535014 Mo\n0.499767 0.961805 0.369253 Mo\n0.499767 0.038195 0.630747 Mo\n0.000866 0.464986 0.132104 Mo\n0.000866 0.535014 0.867896 Mo\n0.748390 0.180933 0.180933 Mo\n0.748390 0.819067 0.819067 Mo\n0.750876 0.680976 0.319024 Mo\n0.750876 0.319024 0.680976 Mo\n0.250344 0.817800 0.817800 Mo\n0.250344 0.182200 0.182200 Mo\n0.498526 0.500000 0.500000 Os\n0.001545 0.000000 0.000000 Os\n0.498332 0.433959 0.235933 Os\n0.498332 0.566041 0.764067 Os\n0.001680 0.068356 0.736357 Os\n0.001680 0.931644 0.263643 Os\n0.498332 0.235933 0.433959 Os\n0.498332 0.764067 0.566041 Os\n0.001680 0.736357 0.068356 Os\n0.001680 0.263643 0.931644 Os\n0.250481 0.318901 0.681099 Os\n0.250481 0.681099 0.318901 Os\n",
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{
"id": "mp-673801",
"created_at": "2022-09-04T14:39:29.991049Z",
"structure_string": "Ca6 Nd2 F18\n1.0\n3.919030 0.000000 0.000000\n1.947086 3.414149 0.000000\n1.854097 1.052432 26.809356\nCa Nd F\n6 2 18\ndirect\n0.972370 0.963287 0.015788 Ca\n0.609294 0.571759 0.138951 Ca\n0.246864 0.213926 0.256778 Ca\n0.873674 0.865270 0.376856 Ca\n0.503880 0.513305 0.496909 Ca\n0.328179 0.380817 0.891927 Ca\n0.132775 0.148968 0.626294 Nd\n0.708619 0.770264 0.768825 Nd\n0.952164 0.916575 0.108841 F\n0.270609 0.230166 0.169348 F\n0.589746 0.551954 0.226001 F\n0.549584 0.539736 0.347616 F\n0.902647 0.877980 0.285620 F\n0.160116 0.173032 0.529962 F\n0.197054 0.192523 0.405300 F\n0.845804 0.851401 0.467705 F\n0.798650 0.814242 0.627565 F\n0.479791 0.494018 0.580314 F\n0.372275 0.432275 0.779520 F\n0.452651 0.463207 0.672725 F\n0.988554 0.025528 0.923221 F\n0.087354 0.114865 0.720581 F\n0.024206 0.086393 0.813536 F\n0.673312 0.728697 0.860895 F\n0.645359 0.642670 0.985996 F\n0.297968 0.284639 0.044426 F\n",
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{
"id": "mp-1200866",
"created_at": "2022-09-04T14:39:29.990285Z",
"structure_string": "Na4 Ti2 Si8 H8 O26\n1.0\n7.429985 0.000000 0.000000\n0.000000 7.429985 0.000000\n0.000000 0.000000 10.865665\nNa Ti Si H O\n4 2 8 8 26\ndirect\n0.500000 0.500000 0.169503 Na\n0.000000 0.000000 0.830497 Na\n0.500000 0.500000 0.830497 Na\n0.000000 0.000000 0.169503 Na\n0.000000 0.500000 0.218248 Ti\n0.500000 0.000000 0.781752 Ti\n0.259937 0.818369 0.355552 Si\n0.740063 0.181631 0.355552 Si\n0.759937 0.681631 0.644448 Si\n0.240063 0.318369 0.644448 Si\n0.818369 0.259937 0.644448 Si\n0.181631 0.740063 0.644448 Si\n0.681631 0.759937 0.355552 Si\n0.318369 0.240063 0.355552 Si\n0.222880 0.624445 0.009682 H\n0.777120 0.375555 0.009682 H\n0.722880 0.875555 0.990318 H\n0.277120 0.124445 0.990318 H\n0.624445 0.222880 0.990318 H\n0.375555 0.777120 0.990318 H\n0.875555 0.722880 0.009682 H\n0.124445 0.277120 0.009682 H\n0.464558 0.747876 0.326385 O\n0.535442 0.252124 0.326385 O\n0.964558 0.752124 0.673615 O\n0.035442 0.247876 0.673615 O\n0.747876 0.464558 0.673615 O\n0.252124 0.535442 0.673615 O\n0.752124 0.964558 0.326385 O\n0.247876 0.035442 0.326385 O\n0.117640 0.727407 0.263171 O\n0.882360 0.272593 0.263171 O\n0.617640 0.772593 0.736829 O\n0.382360 0.227407 0.736829 O\n0.727407 0.117640 0.736829 O\n0.272593 0.882360 0.736829 O\n0.772593 0.617640 0.263171 O\n0.227407 0.382360 0.263171 O\n0.000000 0.500000 0.057324 O\n0.500000 0.000000 0.942676 O\n0.215623 0.784377 0.500000 O\n0.784377 0.215623 0.500000 O\n0.715623 0.715623 0.500000 O\n0.284377 0.284377 0.500000 O\n0.353342 0.646658 0.000000 O\n0.646658 0.353342 0.000000 O\n0.853342 0.853342 0.000000 O\n0.146658 0.146658 0.000000 O\n",
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"formula_full": "Na4 Ti2 Si8 H8 O26",
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{
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"structure_string": "Cs1 Rb2 In1 Br6\n1.0\n0.000000 6.091861 6.091861\n6.091861 0.000000 6.091861\n6.091861 6.091861 0.000000\nCs Rb In Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.777750 0.222250 0.222250 Br\n0.222250 0.222250 0.777750 Br\n0.222250 0.777750 0.777750 Br\n0.222250 0.777750 0.222250 Br\n0.777750 0.222250 0.777750 Br\n0.777750 0.777750 0.222250 Br\n",
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{
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{
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{
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"structure_string": "Lu2 Zn1 Tc1\n1.0\n0.000000 3.417359 3.417359\n3.417359 0.000000 3.417359\n3.417359 3.417359 0.000000\nLu Zn Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Tc\n",
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"structure_string": "Nd2 P8 N2 O24\n1.0\n6.318948 4.023951 0.000000\n-6.318948 4.023951 0.000000\n0.000000 3.759610 10.079565\nNd P N O\n2 8 2 24\ndirect\n0.881233 0.118767 0.750000 Nd\n0.118767 0.881233 0.250000 Nd\n0.691712 0.736267 0.558087 P\n0.308288 0.263733 0.441913 P\n0.263733 0.308288 0.941913 P\n0.736267 0.691712 0.058087 P\n0.628164 0.286683 0.999773 P\n0.371836 0.713317 0.000227 P\n0.713317 0.371836 0.500227 P\n0.286683 0.628164 0.499773 P\n0.182355 0.817645 0.750000 N\n0.817645 0.182355 0.250000 N\n0.159482 0.137808 0.578300 O\n0.840518 0.862192 0.421700 O\n0.862192 0.840518 0.921700 O\n0.137808 0.159482 0.078300 O\n0.514001 0.906167 0.888108 O\n0.485999 0.093833 0.111892 O\n0.093833 0.485999 0.611892 O\n0.906167 0.514001 0.388108 O\n0.502336 0.360233 0.912979 O\n0.497664 0.639767 0.087021 O\n0.639767 0.497664 0.587021 O\n0.360233 0.502336 0.412979 O\n0.702527 0.193471 0.597719 O\n0.297473 0.806529 0.402281 O\n0.806529 0.297473 0.902281 O\n0.193471 0.702527 0.097719 O\n0.750050 0.808348 0.672192 O\n0.249950 0.191652 0.327808 O\n0.191652 0.249950 0.827808 O\n0.808348 0.750050 0.172192 O\n0.471662 0.723411 0.563974 O\n0.528338 0.276589 0.436026 O\n0.276589 0.528338 0.936026 O\n0.723411 0.471662 0.063974 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"P",
"N",
"O"
],
"chemical_system": "N-Nd-O-P",
"density": 3.071943869231783,
"density_atomic": 0.07023171120043388,
"volume": 512.5889628014303,
"volume_molar": 8.574674683368382,
"formula_full": "Nd2 P8 N2 O24",
"formula_reduced": "NdP4NO12",
"formula_anonymous": "ABC4D12",
"energy": -272.02639586,
"energy_per_atom": -7.556288773888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.53839586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.224000Z",
"spacegroup": 15
},
{
"id": "mp-8397",
"created_at": "2022-09-04T14:39:29.973491Z",
"structure_string": "Cs1 Sr1 F3\n1.0\n4.833151 0.000000 0.000000\n0.000000 4.833151 0.000000\n0.000000 0.000000 4.833151\nCs Sr F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Sr",
"F"
],
"chemical_system": "Cs-F-Sr",
"density": 4.081815100707497,
"density_atomic": 0.04428727030338402,
"volume": 112.89925899131215,
"volume_molar": 13.597904586907548,
"formula_full": "Cs1 Sr1 F3",
"formula_reduced": "CsSrF3",
"formula_anonymous": "ABC3",
"energy": -26.6851564,
"energy_per_atom": -5.33703128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.2991564,
"band_gap": 6.1846,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.584000Z",
"spacegroup": 221
}
]
}