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{
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{
"id": "mp-1185180",
"created_at": "2022-09-04T14:45:56.924115Z",
"structure_string": "Li3 B1\n1.0\n-1.962476 1.962476 2.939607\n1.962476 -1.962476 2.939607\n1.962476 1.962476 -2.939607\nLi B\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 B\n",
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"elements": [
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"density": 1.1599659339964103,
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"volume": 45.28537545223026,
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"formula_full": "Li3 B1",
"formula_reduced": "Li3B",
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{
"id": "mp-765948",
"created_at": "2022-09-04T14:45:19.987808Z",
"structure_string": "Li4 Nb3 Cr2 Fe3 O16\n1.0\n6.118158 0.000000 0.000000\n-3.055594 -5.303699 0.000000\n-0.275217 0.079208 -9.769138\nLi Nb Cr Fe O\n4 3 2 3 16\ndirect\n0.662408 0.331835 0.904405 Li\n0.978159 0.992128 0.001773 Li\n0.965591 0.982885 0.486022 Li\n0.324468 0.664535 0.382854 Li\n0.343413 0.166383 0.211240 Nb\n0.174099 0.337890 0.712771 Nb\n0.177530 0.836301 0.711879 Nb\n0.685746 0.345085 0.475301 Cr\n0.344055 0.666523 0.994538 Cr\n0.825494 0.166467 0.213085 Fe\n0.830183 0.661247 0.213443 Fe\n0.662493 0.833124 0.716034 Fe\n0.854736 0.178020 0.599716 O\n0.955953 0.484820 0.342198 O\n0.651807 0.340065 0.099446 O\n0.013086 0.994878 0.306803 O\n0.022259 0.011094 0.815900 O\n0.856525 0.677206 0.600341 O\n0.506556 0.042979 0.352367 O\n0.518289 0.476321 0.344116 O\n0.669220 0.827176 0.098809 O\n0.331800 0.167021 0.606208 O\n0.468484 0.512299 0.842566 O\n0.465620 0.955847 0.845567 O\n0.309701 0.654202 0.598884 O\n0.186504 0.336335 0.097919 O\n0.039066 0.518153 0.833939 O\n0.176753 0.838880 0.099714 O\n",
"nsites": 28,
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"elements": [
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"Cr",
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],
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"density": 4.368775539126178,
"density_atomic": 0.08832877955570294,
"volume": 316.99747399252027,
"volume_molar": 6.817869317669274,
"formula_full": "Li4 Nb3 Cr2 Fe3 O16",
"formula_reduced": "Li4Nb3Cr2Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -228.64896973,
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"updated_at": "2021-11-28T01:37:06.661000Z",
"spacegroup": 1
},
{
"id": "mp-1075961",
"created_at": "2022-09-04T14:41:32.320469Z",
"structure_string": "La7 Sm1 Co5 Cu3 O24\n1.0\n7.675787 0.000414 0.001443\n0.000414 7.686259 -0.000194\n0.001443 -0.000194 7.675698\nLa Sm Co Cu O\n7 1 5 3 24\ndirect\n0.251171 0.248999 0.251184 La\n0.251036 0.249318 0.748963 La\n0.251210 0.751011 0.251141 La\n0.251065 0.750840 0.748947 La\n0.748815 0.248990 0.748792 La\n0.748927 0.750789 0.251078 La\n0.748826 0.751035 0.748777 La\n0.749141 0.249424 0.250874 Sm\n0.999791 0.000187 0.000206 Co\n0.999746 0.000238 0.499724 Co\n0.500279 0.000240 0.000258 Co\n0.500145 0.000162 0.499858 Co\n0.500258 0.499599 0.499738 Co\n0.999755 0.499760 0.000233 Cu\n0.999792 0.499788 0.499828 Cu\n0.500183 0.499784 0.000214 Cu\n0.250546 0.000162 0.001194 O\n0.251079 0.000013 0.499606 O\n0.251122 0.499939 0.000045 O\n0.256473 0.499998 0.500000 O\n0.749431 0.002001 0.001003 O\n0.748853 0.002124 0.498253 O\n0.748847 0.497853 0.002181 O\n0.743625 0.497843 0.497883 O\n0.997844 0.247138 0.002171 O\n0.997873 0.245281 0.497924 O\n0.999965 0.752853 0.000037 O\n0.999961 0.754731 0.499901 O\n0.502076 0.245283 0.002128 O\n0.502264 0.248601 0.497731 O\n0.500089 0.754730 0.000040 O\n0.499947 0.751360 0.500067 O\n0.999001 0.002013 0.250573 O\n0.998810 0.000162 0.749447 O\n0.997827 0.497841 0.251156 O\n0.999967 0.499940 0.748874 O\n0.501747 0.002124 0.251149 O\n0.500398 0.000007 0.748916 O\n0.502113 0.497834 0.256389 O\n0.500003 0.500005 0.743520 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-La-O-Sm",
"density": 7.304323415979872,
"density_atomic": 0.0883291802237882,
"volume": 452.8514800959002,
"volume_molar": 6.817838391279622,
"formula_full": "La7 Sm1 Co5 Cu3 O24",
"formula_reduced": "La7SmCo5(CuO8)3",
"formula_anonymous": "AB3C5D7E24",
"energy": -304.36246075,
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"energy_uncorrected": -279.68446075,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:25.903000Z",
"spacegroup": 8
},
{
"id": "mp-1178675",
"created_at": "2022-09-04T14:47:08.594193Z",
"structure_string": "Zn4 B12 O36\n1.0\n7.565897 0.000000 0.000000\n0.000000 8.753316 0.000000\n0.000000 0.000000 8.889255\nZn B O\n4 12 36\ndirect\n0.250000 0.208713 0.965240 Zn\n0.250000 0.291287 0.465240 Zn\n0.750000 0.791287 0.034760 Zn\n0.750000 0.708713 0.534760 Zn\n0.420151 0.082926 0.251016 B\n0.079849 0.417074 0.751016 B\n0.920151 0.917074 0.748984 B\n0.579849 0.582926 0.248984 B\n0.579849 0.917074 0.748984 B\n0.920151 0.582926 0.248984 B\n0.079849 0.082926 0.251016 B\n0.420151 0.417074 0.751016 B\n0.250000 0.850973 0.315220 B\n0.250000 0.649027 0.815220 B\n0.750000 0.149027 0.684780 B\n0.750000 0.350973 0.184780 B\n0.451763 0.171339 0.382884 O\n0.048237 0.328661 0.882884 O\n0.951763 0.828661 0.617116 O\n0.548237 0.671339 0.117116 O\n0.548237 0.828661 0.617116 O\n0.951763 0.671339 0.117116 O\n0.048237 0.171339 0.382884 O\n0.451763 0.328661 0.882884 O\n0.250000 0.127259 0.171096 O\n0.250000 0.372741 0.671096 O\n0.750000 0.872741 0.828904 O\n0.750000 0.627259 0.328904 O\n0.547895 0.102616 0.124897 O\n0.952105 0.397384 0.624897 O\n0.047895 0.897384 0.875103 O\n0.452105 0.602616 0.375103 O\n0.452105 0.897384 0.875103 O\n0.047895 0.602616 0.375103 O\n0.952105 0.102616 0.124897 O\n0.547895 0.397384 0.624897 O\n0.409718 0.922286 0.300942 O\n0.090282 0.577714 0.800942 O\n0.909718 0.077714 0.699058 O\n0.590282 0.422286 0.199058 O\n0.590282 0.077714 0.699058 O\n0.909718 0.422286 0.199058 O\n0.090282 0.922286 0.300942 O\n0.409718 0.577714 0.800942 O\n0.250000 0.689727 0.342074 O\n0.250000 0.810273 0.842074 O\n0.750000 0.310273 0.657926 O\n0.750000 0.189727 0.157926 O\n0.250000 0.076112 0.786535 O\n0.250000 0.423888 0.286535 O\n0.750000 0.923888 0.213465 O\n0.750000 0.576112 0.713465 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Zn",
"B",
"O"
],
"chemical_system": "B-O-Zn",
"density": 2.7285550533745977,
"density_atomic": 0.08832933224773454,
"volume": 588.7059108989663,
"volume_molar": 6.817826657072294,
"formula_full": "Zn4 B12 O36",
"formula_reduced": "Zn(BO3)3",
"formula_anonymous": "AB3C9",
"energy": -338.30156887000004,
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"updated_at": "2021-11-28T01:37:58.639000Z",
"spacegroup": 62
},
{
"id": "mp-1275116",
"created_at": "2022-09-04T14:42:06.206236Z",
"structure_string": "Co10 Sb2 O16\n1.0\n1.723870 4.920165 3.015968\n-0.007272 0.020819 6.002725\n8.980121 -5.026309 2.971698\nCo Sb O\n10 2 16\ndirect\n0.678544 0.145822 0.546987 Co\n0.324063 0.859111 0.452891 Co\n0.821542 0.854082 0.953107 Co\n0.251176 0.499253 0.250116 Co\n0.749659 0.500125 0.750193 Co\n0.177845 0.139759 0.046971 Co\n0.750829 0.499341 0.250319 Co\n0.250012 0.500368 0.749909 Co\n0.751170 0.998803 0.249884 Co\n0.249593 0.000063 0.749993 Co\n0.498876 0.496729 0.000031 Sb\n0.001033 0.503289 0.500241 Sb\n0.631517 0.276248 0.351345 O\n0.091125 0.281280 0.850194 O\n0.869304 0.723034 0.148705 O\n0.407986 0.719975 0.649089 O\n0.382762 0.267966 0.120959 O\n0.879143 0.278592 0.624725 O\n0.845772 0.269845 0.123899 O\n0.348513 0.265759 0.621543 O\n0.385421 0.731794 0.117814 O\n0.883685 0.737667 0.617834 O\n0.653622 0.731157 0.375755 O\n0.151455 0.734367 0.878462 O\n0.113311 0.268272 0.382367 O\n0.615699 0.262617 0.882236 O\n0.116310 0.732821 0.379240 O\n0.620033 0.721863 0.875190 O\n",
"nsites": 28,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Co-O-Sb",
"density": 5.703790109949186,
"density_atomic": 0.0883298444210445,
"volume": 316.9936524118798,
"volume_molar": 6.817787124467334,
"formula_full": "Co10 Sb2 O16",
"formula_reduced": "Co5SbO8",
"formula_anonymous": "AB5C8",
"energy": -200.07129513,
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"updated_at": "2021-11-28T01:35:33.714000Z",
"spacegroup": 15
},
{
"id": "mp-777594",
"created_at": "2022-09-04T14:44:55.596174Z",
"structure_string": "Li4 Cr4 P4 O20\n1.0\n6.342945 0.000003 -0.000210\n0.000003 6.292376 0.000046\n-0.000299 0.000066 9.076722\nLi Cr P O\n4 4 4 20\ndirect\n0.479849 0.479939 0.986495 Li\n0.479864 0.020046 0.486491 Li\n0.980091 0.980190 0.013490 Li\n0.980068 0.519833 0.513495 Li\n0.248646 0.247118 0.199501 Cr\n0.248646 0.252907 0.699448 Cr\n0.748651 0.747107 0.800493 Cr\n0.748603 0.752906 0.300479 Cr\n0.247872 0.751728 0.749823 P\n0.247864 0.748277 0.249832 P\n0.747878 0.248281 0.750193 P\n0.747877 0.251725 0.250192 P\n0.052172 0.761652 0.851398 O\n0.052159 0.738352 0.351375 O\n0.257925 0.240368 0.385270 O\n0.257910 0.259619 0.885203 O\n0.259721 0.550230 0.148933 O\n0.234826 0.944950 0.147095 O\n0.234831 0.555056 0.647109 O\n0.259711 0.949768 0.648945 O\n0.444918 0.763411 0.349507 O\n0.444914 0.736575 0.849528 O\n0.552157 0.261640 0.148637 O\n0.552176 0.238363 0.648639 O\n0.734816 0.055030 0.352916 O\n0.759734 0.449793 0.351077 O\n0.757889 0.759604 0.114731 O\n0.757910 0.740376 0.614627 O\n0.759739 0.050211 0.851104 O\n0.734808 0.444955 0.852938 O\n0.944879 0.263394 0.650519 O\n0.944897 0.236598 0.150517 O\n",
"nsites": 32,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1152142346073104,
"density_atomic": 0.08833144460304741,
"volume": 362.2718969875877,
"volume_molar": 6.817663615785853,
"formula_full": "Li4 Cr4 P4 O20",
"formula_reduced": "LiCrPO5",
"formula_anonymous": "ABCD5",
"energy": -243.3228122,
"energy_per_atom": -7.60383788125,
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"updated_at": "2021-11-28T01:36:41.284000Z",
"spacegroup": 33
},
{
"id": "mp-704962",
"created_at": "2022-09-04T14:42:17.782620Z",
"structure_string": "Li6 Mn6 P8 O32\n1.0\n11.574999 0.000000 0.000000\n0.000000 6.142362 0.000000\n0.000000 1.478569 8.279984\nLi Mn P O\n6 6 8 32\ndirect\n0.197428 0.135893 0.352353 Li\n0.397479 0.870880 0.943591 Li\n0.697428 0.864107 0.647647 Li\n0.897479 0.129120 0.056409 Li\n0.105198 0.369251 0.952199 Li\n0.605198 0.630749 0.047801 Li\n0.810311 0.364458 0.658282 Mn\n0.411928 0.412978 0.721757 Mn\n0.911928 0.587022 0.278243 Mn\n0.084285 0.923641 0.719235 Mn\n0.310311 0.635542 0.341718 Mn\n0.584285 0.076359 0.280765 Mn\n0.871118 0.625930 0.911413 P\n0.629172 0.135558 0.916928 P\n0.084602 0.448491 0.601774 P\n0.584602 0.551509 0.398226 P\n0.129172 0.864442 0.083072 P\n0.371118 0.374070 0.088587 P\n0.916309 0.067225 0.405878 P\n0.416309 0.932775 0.594122 P\n0.115626 0.624283 0.703636 O\n0.735340 0.132831 0.800550 O\n0.275286 0.392703 0.219693 O\n0.536792 0.992563 0.514662 O\n0.067107 0.080767 0.087501 O\n0.458404 0.503957 0.476695 O\n0.579886 0.767842 0.271992 O\n0.235340 0.867169 0.199450 O\n0.936276 0.842939 0.853461 O\n0.676718 0.561915 0.525131 O\n0.422786 0.724154 0.728890 O\n0.058611 0.654352 0.142738 O\n0.922786 0.275846 0.271110 O\n0.036792 0.007437 0.485338 O\n0.775286 0.607297 0.780307 O\n0.436276 0.157061 0.146539 O\n0.823619 0.106345 0.531681 O\n0.183663 0.860714 0.912754 O\n0.958404 0.496043 0.523305 O\n0.811087 0.638104 0.077475 O\n0.558611 0.345648 0.857262 O\n0.567107 0.919233 0.912499 O\n0.323619 0.893655 0.468319 O\n0.311087 0.361896 0.922525 O\n0.873303 0.882417 0.316412 O\n0.683663 0.139286 0.087246 O\n0.937665 0.410393 0.917791 O\n0.373303 0.117583 0.683588 O\n0.176718 0.438085 0.474869 O\n0.615626 0.375717 0.296364 O\n0.437665 0.589607 0.082209 O\n0.079886 0.232158 0.728008 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 3.190385609180302,
"density_atomic": 0.08833188042975897,
"volume": 588.6889280178985,
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"formula_full": "Li6 Mn6 P8 O32",
"formula_reduced": "Li3Mn3(PO4)4",
"formula_anonymous": "A3B3C4D16",
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},
{
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