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{
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{
"id": "mp-753303",
"created_at": "2022-09-04T14:39:05.796768Z",
"structure_string": "Mg22 Mn4 O26\n1.0\n4.302114 -2.148576 -2.148576\n-2.151056 12.925161 -15.073737\n4.302114 2.148576 2.148576\nMg Mn O\n22 4 26\ndirect\n0.500000 0.307692 0.653846 Mg\n0.000000 0.307692 0.153846 Mg\n0.500000 0.156039 0.578019 Mg\n0.000000 0.156039 0.078019 Mg\n0.500000 0.459346 0.729673 Mg\n0.000000 0.459346 0.229673 Mg\n0.500000 0.770635 0.885318 Mg\n0.000000 0.770635 0.385318 Mg\n0.500000 0.844750 0.422375 Mg\n0.000000 0.844750 0.922375 Mg\n0.500000 0.921744 0.960871 Mg\n0.000000 0.921744 0.460871 Mg\n0.500000 0.693641 0.346821 Mg\n0.000000 0.693641 0.846821 Mg\n0.500000 0.231508 0.115754 Mg\n0.000000 0.231508 0.615754 Mg\n0.500000 0.383877 0.191938 Mg\n0.000000 0.383877 0.691938 Mg\n0.500000 0.079156 0.039578 Mg\n0.000000 0.079156 0.539578 Mg\n0.500000 0.536229 0.268114 Mg\n0.000000 0.536229 0.768114 Mg\n0.000000 0.615218 0.307609 Mn\n0.500000 0.000166 0.500083 Mn\n0.500000 0.615218 0.807609 Mn\n0.000000 0.000166 0.000083 Mn\n0.750000 0.307692 0.903846 O\n0.250000 0.307692 0.403846 O\n0.250000 0.082228 0.791114 O\n0.750000 0.082228 0.291114 O\n0.250000 0.533157 0.016578 O\n0.750000 0.533157 0.516578 O\n0.250000 0.383482 0.941740 O\n0.750000 0.383482 0.441740 O\n0.250000 0.231903 0.865952 O\n0.750000 0.231903 0.365952 O\n0.250000 0.697169 0.098584 O\n0.750000 0.697169 0.598584 O\n0.750000 0.918216 0.209109 O\n0.250000 0.918216 0.709109 O\n0.250000 0.846501 0.173251 O\n0.750000 0.846501 0.673251 O\n0.750000 0.768883 0.134442 O\n0.250000 0.768883 0.634442 O\n0.750000 0.460393 0.980197 O\n0.250000 0.460393 0.480197 O\n0.750000 0.154992 0.827495 O\n0.250000 0.154992 0.327495 O\n0.750000 0.615025 0.057513 O\n0.250000 0.615025 0.557513 O\n0.750000 0.000360 0.750179 O\n0.250000 0.000360 0.250179 O\n",
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"formula_full": "Mg22 Mn4 O26",
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"spacegroup": 71
},
{
"id": "mp-604486",
"created_at": "2022-09-04T14:39:07.476710Z",
"structure_string": "Li4 B12 H72 N20\n1.0\n12.135572 0.000000 0.000000\n0.000000 7.630627 0.000000\n0.000000 1.053507 10.785632\nLi B H N\n4 12 72 20\ndirect\n0.251270 0.481172 0.802110 Li\n0.748730 0.518828 0.197890 Li\n0.751270 0.518828 0.697890 Li\n0.248730 0.481172 0.302110 Li\n0.399690 0.011459 0.487258 B\n0.995542 0.906991 0.913676 B\n0.004458 0.093009 0.086324 B\n0.487884 0.868464 0.573034 B\n0.495542 0.093009 0.586324 B\n0.987884 0.131536 0.926966 B\n0.504458 0.906991 0.413676 B\n0.100310 0.011459 0.987258 B\n0.512116 0.131536 0.426966 B\n0.012116 0.868464 0.073034 B\n0.600310 0.988541 0.512742 B\n0.899690 0.988541 0.012742 B\n0.300502 0.025542 0.475410 H\n0.945669 0.645936 0.588239 H\n0.530855 0.042231 0.039775 H\n0.699498 0.974458 0.524590 H\n0.111222 0.384954 0.974673 H\n0.049819 0.568985 0.375780 H\n0.320710 0.799811 0.262334 H\n0.840172 0.274426 0.372060 H\n0.340172 0.725574 0.127940 H\n0.724684 0.809572 0.321527 H\n0.820710 0.200189 0.237666 H\n0.224684 0.190428 0.178473 H\n0.159828 0.725574 0.627940 H\n0.717309 0.206837 0.336642 H\n0.459820 0.432927 0.766660 H\n0.179290 0.799811 0.762334 H\n0.614581 0.397474 0.536241 H\n0.554331 0.645936 0.088239 H\n0.150835 0.260066 0.642569 H\n0.679290 0.200189 0.737666 H\n0.292626 0.487976 0.545200 H\n0.009862 0.183604 0.172046 H\n0.324173 0.175422 0.283577 H\n0.959820 0.567073 0.733340 H\n0.888778 0.615046 0.025327 H\n0.675827 0.824578 0.716423 H\n0.114581 0.602526 0.963759 H\n0.199498 0.025542 0.975410 H\n0.969145 0.042231 0.539775 H\n0.385419 0.602526 0.463759 H\n0.030855 0.957769 0.460225 H\n0.792626 0.512024 0.954800 H\n0.523281 0.260705 0.354334 H\n0.952463 0.094631 0.678545 H\n0.659828 0.274426 0.872060 H\n0.547537 0.094631 0.178545 H\n0.452463 0.905369 0.821455 H\n0.848948 0.096601 0.580282 H\n0.282691 0.793163 0.663358 H\n0.540180 0.567073 0.233340 H\n0.800502 0.974458 0.024590 H\n0.782691 0.206837 0.836642 H\n0.775316 0.809572 0.821527 H\n0.650835 0.739934 0.857431 H\n0.388778 0.384954 0.474673 H\n0.849165 0.739934 0.357431 H\n0.885419 0.397474 0.036241 H\n0.023281 0.739295 0.145666 H\n0.151052 0.903399 0.419718 H\n0.476719 0.739295 0.645666 H\n0.549819 0.431015 0.124220 H\n0.217309 0.793163 0.163358 H\n0.651052 0.096601 0.080282 H\n0.990138 0.816396 0.827954 H\n0.275316 0.190428 0.678473 H\n0.509862 0.816396 0.327954 H\n0.207374 0.487976 0.045200 H\n0.348948 0.903399 0.919718 H\n0.490138 0.183604 0.672046 H\n0.469145 0.957769 0.960225 H\n0.349165 0.260066 0.142569 H\n0.175827 0.175422 0.783577 H\n0.611222 0.615046 0.525327 H\n0.047537 0.905369 0.321455 H\n0.445669 0.354064 0.911761 H\n0.040180 0.432927 0.266660 H\n0.824173 0.824578 0.216423 H\n0.707374 0.512024 0.454800 H\n0.950181 0.431015 0.624220 H\n0.054331 0.354064 0.411761 H\n0.450181 0.568985 0.875780 H\n0.976719 0.260705 0.854334 H\n0.337066 0.492083 0.464725 N\n0.430411 0.868715 0.911783 N\n0.420494 0.453319 0.847758 N\n0.930411 0.131285 0.588217 N\n0.579506 0.546681 0.152242 N\n0.069589 0.868715 0.411783 N\n0.784995 0.274715 0.300638 N\n0.162934 0.492083 0.964725 N\n0.837066 0.507917 0.035275 N\n0.662934 0.507917 0.535275 N\n0.715005 0.274715 0.800638 N\n0.284995 0.725285 0.199362 N\n0.215005 0.725285 0.699362 N\n0.708992 0.744598 0.788940 N\n0.208992 0.255402 0.711060 N\n0.569589 0.131285 0.088217 N\n0.079506 0.453319 0.347758 N\n0.791008 0.744598 0.288940 N\n0.920494 0.546681 0.652242 N\n0.291008 0.255402 0.211060 N\n",
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"elements": [
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"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.8482520293472977,
"density_atomic": 0.10813285781901827,
"volume": 998.7713464556663,
"volume_molar": 5.5692052179729155,
"formula_full": "Li4 B12 H72 N20",
"formula_reduced": "LiB3H18N5",
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"energy": -541.0029288100001,
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"updated_at": "2021-11-28T01:34:24.647000Z",
"spacegroup": 14
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{
"id": "mp-23883",
"created_at": "2022-09-04T14:39:05.877594Z",
"structure_string": "Be16 B8 H8 O32\n1.0\n4.458601 0.000000 0.000000\n0.000000 9.891237 0.000000\n0.000000 0.000000 12.232268\nBe B H O\n16 8 8 32\ndirect\n0.275997 0.237635 0.068348 Be\n0.775997 0.262365 0.931652 Be\n0.724003 0.737635 0.431652 Be\n0.759453 0.002841 0.311003 Be\n0.724003 0.762365 0.931652 Be\n0.224003 0.737635 0.068348 Be\n0.275997 0.262365 0.568348 Be\n0.775997 0.237635 0.431652 Be\n0.259453 0.497159 0.688997 Be\n0.240547 0.502841 0.188997 Be\n0.740547 0.997159 0.811003 Be\n0.240547 0.997159 0.688997 Be\n0.740547 0.502841 0.311003 Be\n0.759453 0.497159 0.811003 Be\n0.224003 0.762365 0.568348 Be\n0.259453 0.002841 0.188997 Be\n0.272220 0.107336 0.392589 B\n0.772220 0.107336 0.107411 B\n0.272220 0.392664 0.892589 B\n0.227780 0.607336 0.392589 B\n0.727780 0.892664 0.607411 B\n0.227780 0.892664 0.892589 B\n0.727780 0.607336 0.107411 B\n0.772220 0.392664 0.607411 B\n0.961805 0.316831 0.276544 H\n0.961805 0.183169 0.776544 H\n0.538195 0.816831 0.276544 H\n0.038195 0.683169 0.723456 H\n0.538195 0.683169 0.776544 H\n0.038195 0.816831 0.223456 H\n0.461805 0.183169 0.723456 H\n0.461805 0.316831 0.223456 H\n0.617540 0.037661 0.187447 O\n0.581388 0.397865 0.896247 O\n0.918612 0.602135 0.396247 O\n0.418612 0.897865 0.603753 O\n0.918612 0.897865 0.896247 O\n0.418612 0.602135 0.103753 O\n0.081388 0.397865 0.603753 O\n0.581388 0.102135 0.396247 O\n0.616581 0.188338 0.035084 O\n0.116581 0.311662 0.964916 O\n0.383419 0.688338 0.464916 O\n0.883419 0.811662 0.535084 O\n0.081388 0.102135 0.103753 O\n0.883419 0.688338 0.035084 O\n0.616581 0.311662 0.535084 O\n0.116581 0.188338 0.464916 O\n0.383419 0.811662 0.964916 O\n0.793483 0.159841 0.825403 O\n0.706517 0.840159 0.325403 O\n0.206517 0.659841 0.674597 O\n0.706517 0.659841 0.825403 O\n0.206517 0.840159 0.174597 O\n0.293483 0.159841 0.674597 O\n0.793483 0.340159 0.325403 O\n0.117540 0.037661 0.312553 O\n0.617540 0.462339 0.687447 O\n0.882460 0.537661 0.187447 O\n0.382460 0.962339 0.812553 O\n0.882460 0.962339 0.687447 O\n0.382460 0.537661 0.312553 O\n0.117540 0.462339 0.812553 O\n0.293483 0.340159 0.174597 O\n",
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"formula_full": "Be16 B8 H8 O32",
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{
"id": "mp-770678",
"created_at": "2022-09-04T14:39:09.409539Z",
"structure_string": "Li8 Cr8 O28\n1.0\n8.370545 0.000000 0.000000\n0.000000 6.743033 0.000000\n0.000000 1.887607 9.442308\nLi Cr O\n8 8 28\ndirect\n0.619581 0.855341 0.964567 Li\n0.880419 0.855341 0.464567 Li\n0.617085 0.694716 0.685814 Li\n0.882915 0.694716 0.185814 Li\n0.117085 0.305284 0.814186 Li\n0.382915 0.305284 0.314186 Li\n0.119581 0.144659 0.535433 Li\n0.380419 0.144659 0.035433 Li\n0.984539 0.810699 0.816447 Cr\n0.515461 0.810699 0.316447 Cr\n0.245348 0.645854 0.530200 Cr\n0.254652 0.645854 0.030200 Cr\n0.745348 0.354146 0.969800 Cr\n0.754652 0.354146 0.469800 Cr\n0.484539 0.189301 0.683553 Cr\n0.015461 0.189301 0.183553 Cr\n0.577964 0.976817 0.744931 O\n0.371695 0.844462 0.990445 O\n0.874077 0.833522 0.952264 O\n0.922036 0.976817 0.244931 O\n0.128305 0.844462 0.490445 O\n0.625923 0.833522 0.452264 O\n0.873221 0.746248 0.692639 O\n0.371416 0.681710 0.650010 O\n0.131675 0.617122 0.879932 O\n0.639764 0.557438 0.909179 O\n0.626779 0.746248 0.192639 O\n0.128584 0.681710 0.150010 O\n0.368325 0.617122 0.379932 O\n0.860236 0.557438 0.409179 O\n0.139764 0.442562 0.590821 O\n0.631675 0.382878 0.620068 O\n0.871416 0.318290 0.849990 O\n0.373221 0.253752 0.807361 O\n0.360236 0.442562 0.090821 O\n0.868325 0.382878 0.120068 O\n0.628584 0.318290 0.349990 O\n0.126779 0.253752 0.307361 O\n0.374077 0.166478 0.547736 O\n0.871695 0.155538 0.509555 O\n0.077964 0.023183 0.755069 O\n0.125923 0.166478 0.047736 O\n0.628305 0.155538 0.009555 O\n0.422036 0.023183 0.255069 O\n",
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"energy": -313.55473086,
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},
{
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"structure_string": "Ba8 Sm4 Nb4 O24\n1.0\n8.641705 0.000000 0.000000\n0.000000 8.641705 0.000000\n-0.000000 0.000000 8.641705\nBa Sm Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.750000 0.750000 Nb\n0.750000 0.250000 0.250000 Nb\n0.250000 0.750000 0.250000 Nb\n0.250000 0.250000 0.750000 Nb\n0.230294 0.271715 0.516871 O\n0.230294 0.728285 0.483129 O\n0.769706 0.271715 0.483129 O\n0.769706 0.728285 0.516871 O\n0.271715 0.516871 0.230294 O\n0.728285 0.483129 0.230294 O\n0.271715 0.483129 0.769706 O\n0.728285 0.516871 0.769706 O\n0.516871 0.230294 0.271715 O\n0.483129 0.230294 0.728285 O\n0.483129 0.769706 0.271715 O\n0.516871 0.769706 0.728285 O\n0.269706 0.228285 0.983129 O\n0.269706 0.771715 0.016871 O\n0.730294 0.228285 0.016871 O\n0.730294 0.771715 0.983129 O\n0.228285 0.983129 0.269706 O\n0.771715 0.016871 0.269706 O\n0.228285 0.016871 0.730294 O\n0.771715 0.983129 0.730294 O\n0.983129 0.269706 0.228285 O\n0.016871 0.269706 0.771715 O\n0.016871 0.730294 0.228285 O\n0.983129 0.730294 0.771715 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Sm",
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"O"
],
"chemical_system": "Ba-Nb-O-Sm",
"density": 6.318591549674523,
"density_atomic": 0.06198144271319033,
"volume": 645.3544520590444,
"volume_molar": 9.716038375980594,
"formula_full": "Ba8 Sm4 Nb4 O24",
"formula_reduced": "Ba2SmNbO6",
"formula_anonymous": "ABC2D6",
"energy": -329.24740867,
"energy_per_atom": -8.231185216750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.75940867,
"band_gap": 2.9075,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.951000Z",
"spacegroup": 201
},
{
"id": "mp-7575",
"created_at": "2022-09-04T14:39:48.175286Z",
"structure_string": "Li1 Zn1 N1\n1.0\n0.000000 2.467845 2.467845\n2.467845 0.000000 2.467845\n2.467845 2.467845 0.000000\nLi Zn N\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Zn",
"N"
],
"chemical_system": "Li-N-Zn",
"density": 4.770473662314311,
"density_atomic": 0.09980162707557409,
"volume": 30.05963016743475,
"volume_molar": 6.034110802061148,
"formula_full": "Li1 Zn1 N1",
"formula_reduced": "LiZnN",
"formula_anonymous": "ABC",
"energy": -12.69764672,
"energy_per_atom": -4.232548906666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.336646719999996,
"band_gap": 0.5187000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.329000Z",
"spacegroup": 216
}
]
}