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{
"id": "mp-1227379",
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"structure_string": "Ce2 Ni1 Sn4\n1.0\n2.263547 -8.605595 0.000000\n2.263547 8.605595 0.000000\n0.000000 0.000000 4.502254\nCe Ni Sn\n2 1 4\ndirect\n0.104586 0.895414 0.000000 Ce\n0.896263 0.103737 0.500000 Ce\n0.310534 0.689466 0.000000 Ni\n0.741800 0.258200 0.000000 Sn\n0.240934 0.759066 0.500000 Sn\n0.455373 0.544627 0.000000 Sn\n0.565910 0.434090 0.500000 Sn\n",
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{
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
},
{
"id": "mp-753850",
"created_at": "2022-09-04T14:42:46.843379Z",
"structure_string": "Li4 Mn5 O9 F1\n1.0\n1.448721 4.925655 0.000000\n-1.448721 4.925655 0.000000\n0.000000 2.972540 13.664594\nLi Mn O F\n4 5 9 1\ndirect\n0.803284 0.803284 0.394185 Li\n0.607746 0.607746 0.796459 Li\n0.383607 0.383607 0.186066 Li\n0.209723 0.209723 0.601833 Li\n0.909716 0.909716 0.699711 Mn\n0.667798 0.667798 0.103446 Mn\n0.329337 0.329337 0.908935 Mn\n0.510561 0.510561 0.504724 Mn\n0.093226 0.093226 0.303798 Mn\n0.876933 0.876933 0.558160 O\n0.953102 0.953102 0.825565 O\n0.726999 0.726999 0.260926 O\n0.543740 0.543740 0.657491 O\n0.461861 0.461861 0.357495 O\n0.277255 0.277255 0.732468 O\n0.298210 0.298210 0.060536 O\n0.039751 0.039751 0.156819 O\n0.145405 0.145405 0.464441 O\n0.661749 0.661749 0.926942 F\n",
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"elements": [
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"volume": 195.0183482015113,
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"formula_full": "Li4 Mn5 O9 F1",
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{
"id": "mp-1187004",
"created_at": "2022-09-04T14:42:46.863283Z",
"structure_string": "Si1 Ge3\n1.0\n-1.988652 1.988652 4.693470\n1.988652 -1.988652 4.693470\n1.988652 1.988652 -4.693470\nSi Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
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"volume": 74.24575368493724,
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"updated_at": "2021-11-28T01:36:14Z",
"spacegroup": 139
},
{
"id": "mp-1223120",
"created_at": "2022-09-04T14:42:47.065874Z",
"structure_string": "La2 U1 As3\n1.0\n-2.129534 3.026525 6.452912\n2.129534 -3.026525 6.452912\n2.129534 3.026525 -6.452912\nLa U As\n2 1 3\ndirect\n0.668390 0.668390 0.000000 La\n0.331610 0.331610 0.000000 La\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 As\n0.154739 0.654739 0.500000 As\n0.845261 0.345261 0.500000 As\n",
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"elements": [
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},
{
"id": "mp-758072",
"created_at": "2022-09-04T14:42:47.437835Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n6.196196 0.000000 0.000000\n0.000000 7.511175 0.000000\n0.000000 5.752168 11.186604\nLi Fe P O\n4 4 8 28\ndirect\n0.116395 0.325472 0.047394 Li\n0.616395 0.674528 0.452606 Li\n0.383605 0.325472 0.547394 Li\n0.883605 0.674528 0.952606 Li\n0.377176 0.207432 0.267697 Fe\n0.122824 0.207432 0.767697 Fe\n0.877176 0.792568 0.232303 Fe\n0.622824 0.792568 0.732303 Fe\n0.112140 0.688759 0.716296 P\n0.648541 0.222872 0.040120 P\n0.148541 0.777128 0.459880 P\n0.612140 0.311241 0.783704 P\n0.387860 0.688759 0.216296 P\n0.851459 0.222872 0.540120 P\n0.351459 0.777128 0.959880 P\n0.887860 0.311241 0.283704 P\n0.789863 0.402420 0.010837 O\n0.683195 0.190760 0.295712 O\n0.033411 0.758377 0.580945 O\n0.065785 0.245546 0.223635 O\n0.293257 0.965731 0.409335 O\n0.640571 0.538415 0.720813 O\n0.440251 0.205748 0.113401 O\n0.140571 0.461585 0.779187 O\n0.533411 0.241623 0.919055 O\n0.940251 0.794252 0.386599 O\n0.793257 0.034269 0.090665 O\n0.710137 0.402420 0.510837 O\n0.565785 0.754454 0.276365 O\n0.816805 0.190760 0.795712 O\n0.183195 0.809240 0.204288 O\n0.434215 0.245546 0.723635 O\n0.289863 0.597580 0.489163 O\n0.206743 0.965731 0.909335 O\n0.059749 0.205748 0.613401 O\n0.466589 0.758377 0.080945 O\n0.859429 0.538415 0.220813 O\n0.559749 0.794252 0.886599 O\n0.359429 0.461585 0.279187 O\n0.706743 0.034269 0.590665 O\n0.934215 0.754454 0.776365 O\n0.966589 0.241623 0.419055 O\n0.316805 0.809240 0.704288 O\n0.210137 0.597580 0.989163 O\n",
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"formula_full": "Li4 Fe4 P8 O28",
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{
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"structure_string": "Hf1 Cr1 Ag1 S4\n1.0\n3.598928 0.000000 0.000000\n0.000000 6.109967 0.000000\n0.000000 0.174555 6.552606\nHf Cr Ag S\n1 1 1 4\ndirect\n0.500000 0.000000 0.000000 Hf\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Ag\n0.000000 0.820102 0.218400 S\n0.500000 0.341244 0.210788 S\n0.500000 0.658756 0.789212 S\n0.000000 0.179898 0.781600 S\n",
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{
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"structure_string": "Sb8 S4 N8 O20 F24\n1.0\n8.660638 0.000000 0.000000\n0.000000 8.660638 0.000000\n0.000000 0.000000 14.414113\nSb S N O F\n8 4 8 20 24\ndirect\n0.381383 0.157509 0.135550 Sb\n0.618617 0.842491 0.635550 Sb\n0.342491 0.881383 0.385550 Sb\n0.118617 0.657509 0.114450 Sb\n0.657509 0.118617 0.885550 Sb\n0.881383 0.342491 0.614450 Sb\n0.157509 0.381383 0.864450 Sb\n0.842491 0.618617 0.364450 Sb\n0.047401 0.047401 0.000000 S\n0.952599 0.952599 0.500000 S\n0.452599 0.547401 0.250000 S\n0.547401 0.452599 0.750000 S\n0.157290 0.313341 0.370960 N\n0.842710 0.686659 0.870960 N\n0.186659 0.657290 0.620960 N\n0.342710 0.813341 0.879040 N\n0.813341 0.342710 0.120960 N\n0.657290 0.186659 0.379040 N\n0.313341 0.157290 0.629040 N\n0.686659 0.842710 0.129040 N\n0.565745 0.565745 0.000000 O\n0.434255 0.434255 0.500000 O\n0.934255 0.065745 0.250000 O\n0.065745 0.934255 0.750000 O\n0.104432 0.131040 0.084593 O\n0.895568 0.868960 0.584593 O\n0.368960 0.604432 0.334593 O\n0.395568 0.631040 0.165407 O\n0.631040 0.395568 0.834593 O\n0.604432 0.368960 0.665407 O\n0.131040 0.104432 0.915407 O\n0.868960 0.895568 0.415407 O\n0.422932 0.378580 0.244681 O\n0.577068 0.621420 0.744681 O\n0.121420 0.922932 0.494681 O\n0.077068 0.878580 0.005319 O\n0.878580 0.077068 0.994681 O\n0.922932 0.121420 0.505319 O\n0.378580 0.422932 0.755319 O\n0.621420 0.577068 0.255319 O\n0.114840 0.460074 0.176078 F\n0.885160 0.539926 0.676078 F\n0.039926 0.614840 0.426078 F\n0.385160 0.960074 0.073922 F\n0.960074 0.385160 0.926078 F\n0.614840 0.039926 0.573922 F\n0.460074 0.114840 0.823922 F\n0.539926 0.885160 0.323922 F\n0.287270 0.056909 0.245255 F\n0.712730 0.943091 0.745255 F\n0.443091 0.787270 0.495255 F\n0.212730 0.556909 0.004745 F\n0.556909 0.212730 0.995255 F\n0.787270 0.443091 0.504745 F\n0.056909 0.287270 0.754745 F\n0.943091 0.712730 0.254745 F\n0.377729 0.086013 0.431825 F\n0.622271 0.913987 0.931825 F\n0.413987 0.877729 0.681825 F\n0.122271 0.586013 0.818175 F\n0.586013 0.122271 0.181825 F\n0.877729 0.413987 0.318175 F\n0.086013 0.377729 0.568175 F\n0.913987 0.622271 0.068175 F\n",
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{
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{
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"id": "mp-1235594",
"created_at": "2022-09-04T14:42:46.950589Z",
"structure_string": "Li1 Cu1 Au1 O2\n1.0\n1.697960 0.980318 7.308705\n-1.585193 0.996852 7.278736\n0.070702 -1.871244 7.278736\nLi Cu Au O\n1 1 1 2\ndirect\n0.397091 0.425814 0.425814 Li\n0.562446 0.538113 0.538113 Cu\n0.980807 0.983746 0.983746 Au\n0.060490 0.080494 0.080494 O\n0.895000 0.878083 0.878083 O\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Au",
"O"
],
"chemical_system": "Au-Cu-Li-O",
"density": 7.266905129756148,
"density_atomic": 0.073070595070298,
"volume": 68.42697798190531,
"volume_molar": 8.241537863769091,
"formula_full": "Li1 Cu1 Au1 O2",
"formula_reduced": "LiCuAuO2",
"formula_anonymous": "ABCD2",
"energy": -23.78365659,
"energy_per_atom": -4.756731318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.40965659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.96e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.259000Z",
"spacegroup": 8
},
{
"id": "mp-772152",
"created_at": "2022-09-04T14:42:46.904381Z",
"structure_string": "Na2 Co2 As2 C2 O14\n1.0\n6.234898 0.000000 0.000000\n0.000000 5.331750 0.000000\n0.000000 0.505634 9.231897\nNa Co As C O\n2 2 2 2 14\ndirect\n0.521502 0.764270 0.769872 Na\n0.021502 0.235730 0.230128 Na\n0.241595 0.214003 0.667565 Co\n0.741595 0.785997 0.332435 Co\n0.747593 0.282975 0.561221 As\n0.247593 0.717025 0.438779 As\n0.253687 0.273796 0.918652 C\n0.753687 0.726204 0.081348 C\n0.754070 0.692065 0.951113 O\n0.250019 0.055300 0.859041 O\n0.254979 0.454925 0.813559 O\n0.950269 0.212165 0.686588 O\n0.542853 0.201550 0.681544 O\n0.253890 0.878665 0.592898 O\n0.731692 0.603554 0.521027 O\n0.231692 0.396446 0.478973 O\n0.753890 0.121335 0.407102 O\n0.042853 0.798450 0.318456 O\n0.450269 0.787835 0.313412 O\n0.754979 0.545075 0.186441 O\n0.750019 0.944700 0.140959 O\n0.254070 0.307935 0.048887 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Co",
"As",
"C",
"O"
],
"chemical_system": "As-C-Co-Na-O",
"density": 3.0392406271260546,
"density_atomic": 0.07168571144510849,
"volume": 306.89518952247465,
"volume_molar": 8.400754681232817,
"formula_full": "Na2 Co2 As2 C2 O14",
"formula_reduced": "NaCoAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -149.19923316,
"energy_per_atom": -6.781783325454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.30523316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0027947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.418000Z",
"spacegroup": 4
}
]
}