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"results": [
{
"id": "mp-1093678",
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"structure_string": "Hf2 Zn1 Os1\n1.0\n-5.176692 5.611432 7.945625\n5.176692 -5.611432 7.945625\n5.176692 5.611432 -7.945625\nHf Zn Os\n2 1 1\ndirect\n0.000000 0.280834 0.280834 Hf\n0.000000 0.719166 0.719166 Hf\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Os\n",
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{
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{
"id": "mp-15669",
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"structure_string": "Ti3 Te4\n1.0\n1.906920 7.206301 0.000000\n-1.906920 7.206301 0.000000\n0.000000 3.442860 6.187362\nTi Te\n3 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.247185 0.247185 0.704817 Ti\n0.752815 0.752815 0.295183 Ti\n0.365191 0.365191 0.958981 Te\n0.634809 0.634809 0.041019 Te\n0.892997 0.892997 0.448494 Te\n0.107003 0.107003 0.551506 Te\n",
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"formula_full": "Ti3 Te4",
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},
{
"id": "mp-1206035",
"created_at": "2022-09-04T14:45:00.377320Z",
"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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},
{
"id": "mp-1229004",
"created_at": "2022-09-04T14:45:00.405350Z",
"structure_string": "Al1 Cr4 Cu1 Se8\n1.0\n0.000000 5.285627 5.285627\n5.285627 0.000000 5.285627\n5.285627 5.285627 0.000000\nAl Cr Cu Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Al\n0.636749 0.121084 0.121084 Cr\n0.121084 0.636749 0.121084 Cr\n0.121084 0.121084 0.636749 Cr\n0.121084 0.121084 0.121084 Cr\n0.750000 0.750000 0.750000 Cu\n0.349719 0.883427 0.883427 Se\n0.883427 0.349719 0.883427 Se\n0.883427 0.883427 0.349719 Se\n0.883427 0.883427 0.883427 Se\n0.900966 0.366345 0.366345 Se\n0.366345 0.900966 0.366345 Se\n0.366345 0.366345 0.900966 Se\n0.366345 0.366345 0.366345 Se\n",
"nsites": 14,
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],
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"density": 5.230005389821365,
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"formula_full": "Al1 Cr4 Cu1 Se8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 216
},
{
"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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"formula_full": "Mg8 Si16 W8 O48",
"formula_reduced": "MgSi2WO6",
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"spacegroup": 61
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{
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"created_at": "2022-09-04T14:45:00.545343Z",
"structure_string": "Pm1 W1 O3\n1.0\n4.127300 0.000000 0.000000\n0.000000 4.127300 0.000000\n0.000000 0.000000 4.127300\nPm W O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-754002",
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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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"created_at": "2022-09-04T14:45:00.556943Z",
"structure_string": "Nd16 Ga6 Co2\n1.0\n5.225481 -9.050799 0.000000\n5.225481 9.050799 0.000000\n0.000000 0.000000 7.014127\nNd Ga Co\n16 6 2\ndirect\n0.828568 0.657136 0.494868 Nd\n0.342864 0.171432 0.494868 Nd\n0.828568 0.171432 0.494868 Nd\n0.171432 0.342864 0.994868 Nd\n0.657136 0.828568 0.994868 Nd\n0.171432 0.828568 0.994868 Nd\n0.666667 0.333333 0.172437 Nd\n0.333333 0.666667 0.672437 Nd\n0.536866 0.073731 0.789494 Nd\n0.926269 0.463134 0.789494 Nd\n0.536866 0.463134 0.789494 Nd\n0.463134 0.926269 0.289494 Nd\n0.073731 0.536866 0.289494 Nd\n0.463134 0.536866 0.289494 Nd\n0.000000 0.000000 0.777732 Nd\n0.000000 0.000000 0.277732 Nd\n0.835670 0.671339 0.034782 Ga\n0.328661 0.164330 0.034782 Ga\n0.835670 0.164330 0.034782 Ga\n0.164330 0.328661 0.534782 Ga\n0.671339 0.835670 0.534782 Ga\n0.164330 0.835670 0.534782 Ga\n0.666667 0.333333 0.555520 Co\n0.333333 0.666667 0.055520 Co\n",
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{
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"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n11.383221 0.000000 0.000000\n0.000000 3.623983 0.000000\n0.000000 0.000000 13.243966\nZr Cr Ag S\n4 4 4 16\ndirect\n0.057754 0.250000 0.117229 Zr\n0.557754 0.250000 0.382771 Zr\n0.086714 0.250000 0.595622 Zr\n0.586714 0.250000 0.904378 Zr\n0.945202 0.750000 0.889608 Cr\n0.445202 0.750000 0.610392 Cr\n0.917005 0.750000 0.405161 Cr\n0.417005 0.750000 0.094839 Cr\n0.246781 0.250000 0.329943 Ag\n0.758176 0.750000 0.665171 Ag\n0.258176 0.750000 0.834829 Ag\n0.746781 0.250000 0.170057 Ag\n0.021361 0.750000 0.716686 S\n0.964513 0.250000 0.291599 S\n0.464513 0.250000 0.208401 S\n0.521361 0.750000 0.783314 S\n0.083476 0.250000 0.922790 S\n0.906959 0.750000 0.067211 S\n0.406959 0.750000 0.432789 S\n0.583476 0.250000 0.577210 S\n0.118175 0.750000 0.458959 S\n0.875092 0.250000 0.520581 S\n0.375092 0.250000 0.979419 S\n0.618175 0.750000 0.041041 S\n0.213126 0.750000 0.160464 S\n0.805666 0.250000 0.849421 S\n0.305666 0.250000 0.650579 S\n0.713126 0.750000 0.339536 S\n",
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"updated_at": "2021-11-28T01:36:47.615000Z",
"spacegroup": 26
},
{
"id": "mp-1074858",
"created_at": "2022-09-04T14:45:00.360917Z",
"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,
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"updated_at": "2021-11-28T01:36:45.819000Z",
"spacegroup": 1
},
{
"id": "mp-772976",
"created_at": "2022-09-04T14:44:58.927408Z",
"structure_string": "Li8 Mn15 Ni1 O32\n1.0\n5.910788 -5.932573 0.000000\n5.910788 5.932573 0.000000\n-0.043651 0.000000 8.374421\nLi Mn Ni O\n8 15 1 32\ndirect\n0.121474 0.126463 0.625989 Li\n0.878526 0.374011 0.873537 Li\n0.873537 0.878526 0.374011 Li\n0.625989 0.121474 0.126463 Li\n0.623124 0.623124 0.623124 Li\n0.376876 0.376876 0.376876 Li\n0.374011 0.873537 0.878526 Li\n0.126463 0.625989 0.121474 Li\n0.004635 0.248843 0.252229 Mn\n0.000000 0.504061 0.495939 Mn\n0.995365 0.747771 0.751157 Mn\n0.750560 0.500000 0.249440 Mn\n0.756609 0.243391 0.500000 Mn\n0.747771 0.751157 0.995365 Mn\n0.751157 0.995365 0.747771 Mn\n0.504061 0.495939 0.000000 Mn\n0.500000 0.249440 0.750560 Mn\n0.500000 0.756609 0.243391 Mn\n0.495939 0.000000 0.504061 Mn\n0.248843 0.252229 0.004635 Mn\n0.243391 0.500000 0.756609 Mn\n0.252229 0.004635 0.248843 Mn\n0.249440 0.750560 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.019488 0.248762 0.022904 O\n0.022904 0.019488 0.248762 O\n0.011609 0.737506 0.513901 O\n0.997544 0.516390 0.726701 O\n0.002456 0.273299 0.483610 O\n0.988391 0.486099 0.262494 O\n0.977096 0.751238 0.980512 O\n0.980512 0.977096 0.751238 O\n0.776258 0.241266 0.269047 O\n0.769179 0.495668 0.483141 O\n0.760870 0.760870 0.760870 O\n0.751238 0.980512 0.977096 O\n0.730953 0.758734 0.223742 O\n0.737506 0.513901 0.011609 O\n0.758734 0.223742 0.730953 O\n0.726701 0.997544 0.516390 O\n0.516859 0.504332 0.230821 O\n0.516390 0.726701 0.997544 O\n0.513901 0.011609 0.737506 O\n0.504332 0.230821 0.516859 O\n0.495668 0.483141 0.769179 O\n0.486099 0.262494 0.988391 O\n0.483610 0.002456 0.273299 O\n0.483141 0.769179 0.495668 O\n0.273299 0.483610 0.002456 O\n0.241266 0.269047 0.776258 O\n0.262494 0.988391 0.486099 O\n0.269047 0.776258 0.241266 O\n0.248762 0.022904 0.019488 O\n0.239130 0.239130 0.239130 O\n0.230821 0.516859 0.504332 O\n0.223742 0.730953 0.758734 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.100393743769859,
"density_atomic": 0.09534869809080433,
"volume": 587.3179300955844,
"volume_molar": 6.315912939120445,
"formula_full": "Li8 Mn15 Ni1 O32",
"formula_reduced": "Li8Mn15NiO32",
"formula_anonymous": "AB8C15D32",
"energy": -430.9809026,
"energy_per_atom": -7.696087546428571,
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"updated_at": "2021-11-28T01:36:45.591000Z",
"spacegroup": 155
}
]
}