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{
"id": "mp-753789",
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"structure_string": "Li1 Fe2 P2 O8\n1.0\n4.551175 0.000000 0.000000\n-1.263753 -5.051940 0.000000\n-1.683342 0.217022 -7.508394\nLi Fe P O\n1 2 2 8\ndirect\n0.312344 0.309543 0.023971 Li\n0.051336 0.245255 0.389560 Fe\n0.945522 0.767014 0.589975 Fe\n0.348487 0.813405 0.266964 P\n0.641997 0.177467 0.735184 P\n0.156554 0.641275 0.398577 O\n0.306167 0.078962 0.612185 O\n0.235401 0.070177 0.223371 O\n0.339446 0.649366 0.108670 O\n0.634231 0.299271 0.908172 O\n0.795680 0.939988 0.759641 O\n0.691852 0.906949 0.385572 O\n0.826122 0.388305 0.618802 O\n",
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{
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},
{
"id": "mp-1186306",
"created_at": "2022-09-04T14:41:07.414249Z",
"structure_string": "Nd1 Ga1 Au2\n1.0\n0.000000 3.519989 3.519989\n3.519989 0.000000 3.519989\n3.519989 3.519989 0.000000\nNd Ga Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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},
{
"id": "mp-19903",
"created_at": "2022-09-04T14:41:07.415738Z",
"structure_string": "V2 Pb3 O8\n1.0\n3.227642 4.782308 0.000000\n-3.227642 4.782308 0.000000\n0.000000 3.327168 6.826418\nV Pb O\n2 3 8\ndirect\n0.405661 0.401814 0.800108 V\n0.598186 0.594339 0.199892 V\n0.834123 0.704655 0.623030 Pb\n0.295345 0.165877 0.376970 Pb\n0.013525 0.986475 0.000000 Pb\n0.316858 0.223274 0.041314 O\n0.776726 0.683142 0.958686 O\n0.239848 0.348152 0.672746 O\n0.651848 0.760152 0.327254 O\n0.338445 0.736575 0.768958 O\n0.698650 0.256120 0.288274 O\n0.743880 0.301350 0.711726 O\n0.263425 0.661555 0.231042 O\n",
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"formula_anonymous": "A2B3C8",
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{
"id": "mp-1176638",
"created_at": "2022-09-04T14:41:07.418135Z",
"structure_string": "Li2 Mn2 F8\n1.0\n0.000000 5.329228 0.000000\n-6.872441 2.664615 0.105276\n-2.976742 0.000000 4.362301\nLi Mn F\n2 2 8\ndirect\n0.097267 0.000000 0.750000 Li\n0.902733 0.000000 0.250000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.966747 0.808181 0.696962 F\n0.609413 0.610257 0.712585 F\n0.225071 0.808181 0.196962 F\n0.780329 0.610257 0.212585 F\n0.219671 0.389743 0.787415 F\n0.774929 0.191819 0.803038 F\n0.390587 0.389743 0.287415 F\n0.033253 0.191819 0.303038 F\n",
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"density": 2.896208980295144,
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"volume": 158.0983527435526,
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"formula_full": "Li2 Mn2 F8",
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"spacegroup": 15
},
{
"id": "mp-754794",
"created_at": "2022-09-04T14:41:07.426547Z",
"structure_string": "La8 S8 O4\n1.0\n4.068358 0.000000 0.000000\n0.000000 7.140763 0.000000\n0.000000 0.000000 16.185583\nLa S O\n8 8 4\ndirect\n0.750000 0.207501 0.040985 La\n0.750000 0.756102 0.168701 La\n0.250000 0.256102 0.331299 La\n0.250000 0.707501 0.459015 La\n0.750000 0.292499 0.540985 La\n0.750000 0.743898 0.668701 La\n0.250000 0.243898 0.831299 La\n0.250000 0.792499 0.959015 La\n0.250000 0.514237 0.102499 S\n0.250000 0.042617 0.176916 S\n0.750000 0.542617 0.323084 S\n0.750000 0.014237 0.397501 S\n0.250000 0.985763 0.602499 S\n0.250000 0.457383 0.676916 S\n0.750000 0.957383 0.823084 S\n0.750000 0.485763 0.897501 S\n0.750000 0.867276 0.031801 O\n0.250000 0.367276 0.468199 O\n0.750000 0.632724 0.531801 O\n0.250000 0.132724 0.968199 O\n",
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"formula_full": "La8 S8 O4",
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"spacegroup": 62
},
{
"id": "mp-756276",
"created_at": "2022-09-04T14:41:07.447828Z",
"structure_string": "Ce2 Hf2 O8\n1.0\n-2.656249 2.656249 5.434863\n2.656249 -2.656249 5.434863\n2.656249 2.656249 -5.434863\nCe Hf O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Hf\n0.750000 0.250000 0.500000 Hf\n0.095739 0.140794 0.534312 O\n0.890794 0.856481 0.545054 O\n0.311427 0.345739 0.454946 O\n0.143519 0.688573 0.034312 O\n0.606481 0.561427 0.465688 O\n0.438573 0.904261 0.045054 O\n0.859206 0.393519 0.954946 O\n0.654261 0.109206 0.965688 O\n",
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{
"id": "mp-1173354",
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"structure_string": "P2 H22 S2 N4 O16\n1.0\n7.499990 0.000000 -1.572998\n0.000000 7.476405 0.000000\n-0.014192 0.000000 7.939248\nP H S N O\n2 22 2 4 16\ndirect\n0.401021 0.686439 0.245122 P\n0.901021 0.813561 0.745122 P\n0.003923 0.990008 0.971655 H\n0.043254 0.252295 0.776735 H\n0.069708 0.295599 0.575205 H\n0.073536 0.466818 0.712162 H\n0.257119 0.805009 0.754997 H\n0.244243 0.313166 0.743880 H\n0.281057 0.917979 0.376409 H\n0.223855 0.465764 0.119575 H\n0.423695 0.960882 0.776779 H\n0.433509 0.800191 0.925655 H\n0.457853 0.742415 0.725875 H\n0.503923 0.509992 0.471655 H\n0.543254 0.247705 0.276735 H\n0.569708 0.204401 0.075205 H\n0.573536 0.033182 0.212162 H\n0.781057 0.582021 0.876409 H\n0.723855 0.034236 0.619575 H\n0.757119 0.694991 0.254997 H\n0.744243 0.186834 0.243880 H\n0.923695 0.539118 0.276779 H\n0.933509 0.699809 0.425655 H\n0.957853 0.757585 0.225875 H\n0.099010 0.174969 0.247721 S\n0.599010 0.325031 0.747721 S\n0.107882 0.331773 0.703769 N\n0.392740 0.827400 0.794202 N\n0.607882 0.168227 0.203769 N\n0.892740 0.672600 0.294202 N\n0.016273 0.969791 0.845718 O\n0.015181 0.691842 0.660651 O\n0.187136 0.269623 0.122644 O\n0.237023 0.101296 0.392733 O\n0.255751 0.597476 0.099790 O\n0.307769 0.778590 0.379225 O\n0.481334 0.201456 0.821914 O\n0.489129 0.475727 0.656586 O\n0.516273 0.530209 0.345718 O\n0.515181 0.808158 0.160651 O\n0.687136 0.230377 0.622644 O\n0.737023 0.398704 0.892733 O\n0.755751 0.902524 0.599790 O\n0.807769 0.721410 0.879225 O\n0.981334 0.298544 0.321914 O\n0.989129 0.024273 0.156586 O\n",
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{
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"structure_string": "La2 Zn2 Fe2 Co2 O12\n1.0\n5.536598 0.000000 0.000000\n0.000000 5.317737 0.000000\n0.000000 5.216272 7.619471\nLa Zn Fe Co O\n2 2 2 2 12\ndirect\n0.222352 0.739547 0.250292 La\n0.777648 0.739547 0.750292 La\n0.715437 0.277023 0.251055 Zn\n0.284563 0.277023 0.751055 Zn\n0.746973 0.997843 0.002187 Fe\n0.253027 0.997843 0.502187 Fe\n0.748167 0.499991 0.498603 Co\n0.251833 0.499991 0.998603 Co\n0.236386 0.886738 0.753564 O\n0.045393 0.259745 0.943271 O\n0.045626 0.642045 0.556862 O\n0.954374 0.642045 0.056862 O\n0.954607 0.259745 0.443271 O\n0.763614 0.886738 0.253564 O\n0.721833 0.177190 0.746618 O\n0.508397 0.701877 0.555673 O\n0.505116 0.318001 0.941875 O\n0.494884 0.318001 0.441875 O\n0.491603 0.701877 0.055673 O\n0.278167 0.177190 0.246618 O\n",
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{
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{
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"structure_string": "La1 Al33 O51\n1.0\n8.494817 4.892758 0.000000\n-8.494817 4.892758 0.000000\n0.000000 3.285389 11.336018\nLa Al O\n1 33 51\ndirect\n0.000000 0.000000 0.500000 La\n0.665770 0.334230 0.000000 Al\n0.570177 0.238595 0.784098 Al\n0.240547 0.072208 0.783168 Al\n0.427429 0.262023 0.215532 Al\n0.000000 0.000000 0.000000 Al\n0.118294 0.780973 0.649789 Al\n0.017682 0.682864 0.950324 Al\n0.317136 0.982318 0.049676 Al\n0.219027 0.881706 0.350211 Al\n0.072208 0.240547 0.783168 Al\n0.099859 0.099859 0.205107 Al\n0.900141 0.900141 0.794893 Al\n0.927792 0.759453 0.216832 Al\n0.982318 0.317136 0.049676 Al\n0.780973 0.118294 0.649789 Al\n0.881706 0.219027 0.350211 Al\n0.682864 0.017682 0.950324 Al\n0.737977 0.572571 0.784468 Al\n0.572571 0.737977 0.784468 Al\n0.761405 0.429823 0.215902 Al\n0.759453 0.927792 0.216832 Al\n0.595339 0.094322 0.214784 Al\n0.547920 0.547920 0.352739 Al\n0.650272 0.650272 0.052686 Al\n0.349728 0.349728 0.947314 Al\n0.334230 0.665770 0.000000 Al\n0.452080 0.452080 0.647261 Al\n0.404661 0.905678 0.785216 Al\n0.429823 0.761405 0.215902 Al\n0.238595 0.570177 0.784098 Al\n0.262023 0.427429 0.215532 Al\n0.905678 0.404661 0.785216 Al\n0.094322 0.595339 0.214784 Al\n0.571020 0.237755 0.283505 O\n0.369316 0.035234 0.888881 O\n0.428444 0.262315 0.712035 O\n0.472649 0.142226 0.101468 O\n0.263028 0.929371 0.710120 O\n0.187033 0.187033 0.898671 O\n0.142663 0.857337 0.500000 O\n0.031816 0.875966 0.899318 O\n0.091723 0.091723 0.708870 O\n0.228200 0.070428 0.297702 O\n0.294237 0.294237 0.110211 O\n0.875966 0.031816 0.899318 O\n0.929371 0.263028 0.710120 O\n0.070428 0.228200 0.297702 O\n0.070629 0.736972 0.289880 O\n0.929572 0.771800 0.702298 O\n0.857774 0.527351 0.898532 O\n0.124034 0.968184 0.100682 O\n0.857337 0.142663 0.500000 O\n0.698612 0.209662 0.901188 O\n0.968184 0.124034 0.100682 O\n0.705763 0.705763 0.889789 O\n0.771800 0.929572 0.702298 O\n0.762245 0.428980 0.716495 O\n0.964766 0.630684 0.111119 O\n0.908277 0.908277 0.291130 O\n0.542467 0.366517 0.900867 O\n0.812967 0.812967 0.101329 O\n0.599865 0.599865 0.710000 O\n0.737685 0.571556 0.287965 O\n0.736972 0.070629 0.289880 O\n0.595106 0.097613 0.708061 O\n0.527351 0.857774 0.898532 O\n0.790338 0.301388 0.098812 O\n0.500000 0.500000 0.500000 O\n0.633483 0.457533 0.099133 O\n0.366517 0.542467 0.900867 O\n0.630684 0.964766 0.111119 O\n0.571556 0.737685 0.287965 O\n0.428980 0.762245 0.716495 O\n0.209662 0.698612 0.901188 O\n0.404894 0.902387 0.291939 O\n0.400135 0.400135 0.290000 O\n0.262315 0.428444 0.712035 O\n0.457533 0.633483 0.099133 O\n0.301388 0.790338 0.098812 O\n0.035234 0.369316 0.888881 O\n0.237755 0.571020 0.283505 O\n0.097613 0.595106 0.708061 O\n0.142226 0.472649 0.101468 O\n0.902387 0.404894 0.291939 O\n",
"nsites": 85,
"nelements": 3,
"elements": [
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"Al",
"O"
],
"chemical_system": "Al-La-O",
"density": 3.251694284358899,
"density_atomic": 0.0902029290321432,
"volume": 942.3197329846221,
"volume_molar": 6.676214203481187,
"formula_full": "La1 Al33 O51",
"formula_reduced": "LaAl33O51",
"formula_anonymous": "AB33C51",
"energy": -671.57906763,
"energy_per_atom": -7.900930207411766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -636.54206763,
"band_gap": 2.736999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.909000Z",
"spacegroup": 12
},
{
"id": "mp-771331",
"created_at": "2022-09-04T14:41:07.470765Z",
"structure_string": "Ba2 Na6 P2 C2 O14\n1.0\n7.305701 0.000000 0.000000\n0.000000 5.480135 0.000000\n0.000000 0.001638 9.423750\nBa Na P C O\n2 6 2 2 14\ndirect\n0.234051 0.013158 0.319483 Ba\n0.734051 0.986842 0.680517 Ba\n0.518558 0.007489 0.016566 Na\n0.794658 0.500967 0.165803 Na\n0.518988 0.492306 0.481369 Na\n0.018988 0.507694 0.518631 Na\n0.294658 0.499033 0.834197 Na\n0.018558 0.992511 0.983434 Na\n0.766789 0.995662 0.319930 P\n0.266789 0.004338 0.680070 P\n0.254338 0.510568 0.137794 C\n0.754338 0.489432 0.862206 C\n0.277332 0.709618 0.065275 O\n0.228461 0.303895 0.072915 O\n0.902785 0.916613 0.201679 O\n0.584019 0.085463 0.254121 O\n0.256387 0.516898 0.277747 O\n0.848859 0.210512 0.408734 O\n0.740178 0.769952 0.419448 O\n0.240178 0.230048 0.580552 O\n0.348859 0.789488 0.591266 O\n0.756387 0.483102 0.722253 O\n0.084019 0.914537 0.745879 O\n0.402785 0.083387 0.798321 O\n0.728461 0.696105 0.927085 O\n0.777332 0.290382 0.934725 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ba-C-Na-O-P",
"density": 3.1801088287199475,
"density_atomic": 0.06891225167992751,
"volume": 377.2914012556228,
"volume_molar": 8.738853561150005,
"formula_full": "Ba2 Na6 P2 C2 O14",
"formula_reduced": "BaNa3PCO7",
"formula_anonymous": "ABCD3E7",
"energy": -176.77049879,
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"updated_at": "2021-11-28T01:35:11.179000Z",
"spacegroup": 4
}
]
}