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{
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{
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{
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{
"id": "mp-1206035",
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"structure_string": "Rb2 Sb6\n1.0\n2.858224 -4.950589 0.000000\n2.858224 4.950589 0.000000\n0.000000 0.000000 9.963255\nRb Sb\n2 6\ndirect\n0.333333 0.666667 0.250000 Rb\n0.666667 0.333333 0.750000 Rb\n0.333333 0.666667 0.604169 Sb\n0.666667 0.333333 0.395831 Sb\n0.666667 0.333333 0.104169 Sb\n0.333333 0.666667 0.895831 Sb\n0.000000 0.000000 0.250000 Sb\n0.000000 0.000000 0.750000 Sb\n",
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{
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{
"id": "mp-1041873",
"created_at": "2022-09-04T14:45:00.532535Z",
"structure_string": "Mg8 Si16 W8 O48\n1.0\n5.402331 0.000000 0.000000\n0.000000 9.399603 0.000000\n0.000000 0.000000 18.973371\nMg Si W O\n8 16 8 48\ndirect\n0.611132 0.148687 0.371798 Mg\n0.388868 0.851313 0.628202 Mg\n0.611132 0.648687 0.128202 Mg\n0.111132 0.851313 0.128202 Mg\n0.888868 0.148687 0.871798 Mg\n0.388868 0.351313 0.871798 Mg\n0.111132 0.351313 0.371798 Mg\n0.888868 0.648687 0.628202 Mg\n0.567512 0.670332 0.771689 Si\n0.733981 0.837564 0.481205 Si\n0.766019 0.837564 0.981205 Si\n0.932488 0.170332 0.228311 Si\n0.067512 0.329668 0.728311 Si\n0.432488 0.829668 0.271689 Si\n0.233981 0.662436 0.481205 Si\n0.733981 0.337564 0.018795 Si\n0.766019 0.337564 0.518795 Si\n0.932488 0.670332 0.271689 Si\n0.432488 0.329668 0.228311 Si\n0.567512 0.170332 0.728311 Si\n0.266019 0.162436 0.518795 Si\n0.067512 0.829668 0.771689 Si\n0.266019 0.662436 0.981205 Si\n0.233981 0.162436 0.018795 Si\n0.371273 0.971662 0.876671 W\n0.628727 0.028338 0.123329 W\n0.871273 0.028338 0.623329 W\n0.128727 0.971662 0.376671 W\n0.371273 0.471662 0.623329 W\n0.628727 0.528338 0.376671 W\n0.871273 0.528338 0.876671 W\n0.128727 0.471662 0.123329 W\n0.957074 0.515459 0.308374 O\n0.279754 0.015318 0.062246 O\n0.042926 0.484541 0.691626 O\n0.730064 0.339625 0.931641 O\n0.230064 0.160375 0.931641 O\n0.962594 0.229031 0.042175 O\n0.920064 0.692126 0.187631 O\n0.079936 0.807874 0.687631 O\n0.730064 0.839625 0.568359 O\n0.920064 0.192126 0.312369 O\n0.457074 0.484541 0.191626 O\n0.769936 0.339625 0.431641 O\n0.720246 0.984682 0.937754 O\n0.420064 0.807874 0.187631 O\n0.542926 0.015459 0.691626 O\n0.279754 0.515318 0.437754 O\n0.457074 0.984541 0.308374 O\n0.154024 0.776313 0.305503 O\n0.345976 0.776313 0.805503 O\n0.537406 0.729031 0.957825 O\n0.769936 0.839625 0.068359 O\n0.579936 0.692126 0.687631 O\n0.779754 0.484682 0.062246 O\n0.154024 0.276313 0.194497 O\n0.269936 0.160375 0.431641 O\n0.579936 0.192126 0.812369 O\n0.720246 0.484682 0.562246 O\n0.230064 0.660375 0.568359 O\n0.220246 0.515318 0.937754 O\n0.654024 0.723687 0.305503 O\n0.042926 0.984541 0.808374 O\n0.845976 0.723687 0.805503 O\n0.845976 0.223687 0.694497 O\n0.779754 0.984682 0.437754 O\n0.269936 0.660375 0.068359 O\n0.220246 0.015318 0.562246 O\n0.345976 0.276313 0.694497 O\n0.037406 0.770969 0.957825 O\n0.462594 0.770969 0.457825 O\n0.654024 0.223687 0.194497 O\n0.462594 0.270969 0.042175 O\n0.537406 0.229031 0.542175 O\n0.037406 0.270969 0.542175 O\n0.420064 0.307874 0.312369 O\n0.542926 0.515459 0.808374 O\n0.962594 0.729031 0.457825 O\n0.079936 0.307874 0.812369 O\n0.957074 0.015459 0.191626 O\n",
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{
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{
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"structure_string": "Co3 Sb1 P4 O16\n1.0\n5.983974 0.000000 0.000000\n0.000000 4.904203 0.000000\n0.000000 0.028500 9.969335\nCo Sb P O\n3 1 4 16\ndirect\n0.000000 0.030276 0.267260 Co\n0.000000 0.453536 0.778790 Co\n0.500000 0.548482 0.234777 Co\n0.500000 0.959291 0.715772 Sb\n0.500000 0.095235 0.397325 P\n0.500000 0.387337 0.904806 P\n0.000000 0.597193 0.102402 P\n0.000000 0.926660 0.587584 P\n0.500000 0.188586 0.556468 O\n0.294619 0.237115 0.334387 O\n0.705381 0.237115 0.334387 O\n0.000000 0.228465 0.615516 O\n0.000000 0.287031 0.128561 O\n0.303115 0.232659 0.826627 O\n0.696885 0.232659 0.826627 O\n0.500000 0.346694 0.052574 O\n0.000000 0.642235 0.950226 O\n0.798441 0.745770 0.171129 O\n0.201559 0.745770 0.171129 O\n0.500000 0.699935 0.869544 O\n0.500000 0.787304 0.398629 O\n0.796988 0.773291 0.666874 O\n0.203012 0.773291 0.666874 O\n0.000000 0.844069 0.441730 O\n",
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{
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{
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"structure_string": "Mg14 Si8\n1.0\n5.368909 0.000000 0.000000\n-0.149556 5.949884 0.000000\n-0.725163 -2.877143 13.631207\nMg Si\n14 8\ndirect\n0.358169 0.861412 0.868194 Mg\n0.946747 0.148122 0.777679 Mg\n0.493825 0.991145 0.478416 Mg\n0.200061 0.532077 0.667147 Mg\n0.481843 0.374795 0.872829 Mg\n0.264918 0.640062 0.282887 Mg\n0.361952 0.141351 0.285517 Mg\n0.481310 0.493700 0.473506 Mg\n0.007591 0.522134 0.996470 Mg\n0.862778 0.012645 0.976352 Mg\n0.517317 0.741573 0.097593 Mg\n0.412493 0.232803 0.074835 Mg\n0.003154 0.756866 0.491999 Mg\n0.981034 0.237836 0.452982 Mg\n0.946069 0.298922 0.157697 Si\n0.861439 0.665036 0.813651 Si\n0.382624 0.051940 0.679813 Si\n0.765560 0.866067 0.302879 Si\n0.009463 0.890502 0.157033 Si\n0.705924 0.755482 0.654213 Si\n0.698879 0.327977 0.631784 Si\n0.756878 0.464982 0.310215 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1544346770606837,
"density_atomic": 0.05052354625957175,
"volume": 435.4405347354665,
"volume_molar": 11.919473603575673,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -63.55567114,
"energy_per_atom": -2.8888941427272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.12367114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.819000Z",
"spacegroup": 1
},
{
"id": "mp-1182357",
"created_at": "2022-09-04T14:45:01.765215Z",
"structure_string": "B1 H12 C3 N1\n1.0\n3.537166 -4.908656 0.000000\n3.537166 4.908656 0.000000\n-3.274757 0.000000 5.087477\nB H C N\n1 12 3 1\ndirect\n0.900522 0.900522 0.900522 B\n0.307572 0.552741 0.307572 H\n0.307572 0.307572 0.552741 H\n0.552741 0.307572 0.307572 H\n0.416857 0.844422 0.599490 H\n0.599490 0.416857 0.844422 H\n0.844422 0.599490 0.416857 H\n0.599490 0.844422 0.416857 H\n0.416857 0.599490 0.844422 H\n0.844422 0.416857 0.599490 H\n0.025246 0.025246 0.818987 H\n0.818987 0.025246 0.025246 H\n0.025246 0.818987 0.025246 H\n0.479876 0.726263 0.479876 C\n0.479876 0.479876 0.726263 C\n0.726263 0.479876 0.479876 C\n0.643678 0.643678 0.643678 N\n",
"nsites": 17,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N",
"density": 0.6856375720966649,
"density_atomic": 0.096227328156937,
"volume": 176.66499034738578,
"volume_molar": 6.258243760211755,
"formula_full": "B1 H12 C3 N1",
"formula_reduced": "BH12C3N",
"formula_anonymous": "ABC3D12",
"energy": -86.49414526000001,
"energy_per_atom": -5.08789089764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.13314526,
"band_gap": 5.645300000000001,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.813000Z",
"spacegroup": 160
}
]
}