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{
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{
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"created_at": "2022-09-04T14:41:13.607099Z",
"structure_string": "Li8 Mn4 P4 C4 O28\n1.0\n0.000000 6.295715 0.000000\n0.204941 0.000000 8.578684\n10.353520 0.000000 0.161182\nLi Mn P C O\n8 4 4 4 28\ndirect\n0.020702 0.786634 0.390318 Li\n0.020700 0.786634 0.890318 Li\n0.979298 0.213366 0.109682 Li\n0.979299 0.213366 0.609682 Li\n0.520702 0.213366 0.109682 Li\n0.520700 0.213366 0.609682 Li\n0.479298 0.786634 0.390318 Li\n0.479299 0.786634 0.890318 Li\n0.749999 0.351768 0.886706 Mn\n0.250000 0.648233 0.613294 Mn\n0.750001 0.351780 0.386715 Mn\n0.250002 0.648223 0.113290 Mn\n0.250000 0.432036 0.353868 P\n0.250000 0.432030 0.853868 P\n0.750000 0.567964 0.146131 P\n0.750000 0.567969 0.646131 P\n0.750000 0.054899 0.359593 C\n0.750000 0.054899 0.859590 C\n0.250000 0.945101 0.140407 C\n0.250000 0.945101 0.640409 C\n0.750000 0.140729 0.253938 O\n0.750000 0.140735 0.753943 O\n0.250000 0.859271 0.246062 O\n0.250000 0.859265 0.746057 O\n0.750000 0.135254 0.467643 O\n0.750000 0.135254 0.967649 O\n0.250000 0.864745 0.032356 O\n0.250000 0.864746 0.532350 O\n0.750000 0.401521 0.094809 O\n0.750000 0.401519 0.594804 O\n0.250000 0.598479 0.405191 O\n0.250000 0.598481 0.905195 O\n0.250000 0.444969 0.202122 O\n0.250000 0.444972 0.702122 O\n0.750000 0.555031 0.297878 O\n0.750000 0.555028 0.797878 O\n0.750000 0.907235 0.366238 O\n0.750000 0.907237 0.866251 O\n0.250000 0.092764 0.133762 O\n0.250000 0.092763 0.633748 O\n0.943377 0.664501 0.097712 O\n0.943380 0.664490 0.597710 O\n0.556623 0.664501 0.097711 O\n0.556620 0.664490 0.597710 O\n0.443377 0.335498 0.402289 O\n0.443380 0.335509 0.902290 O\n0.056623 0.335499 0.402289 O\n0.056620 0.335509 0.902290 O\n",
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{
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"created_at": "2022-09-04T14:42:11.389989Z",
"structure_string": "Zn4 Cu4 Ni4 P8 O36\n1.0\n6.213015 -0.000458 0.000394\n-0.000527 7.152672 -0.001570\n0.000885 -0.002573 14.237601\nZn Cu Ni P O\n4 4 4 8 36\ndirect\n0.750015 0.883561 0.777927 Zn\n0.749993 0.615998 0.276815 Zn\n0.249959 0.116552 0.222082 Zn\n0.250004 0.383154 0.722889 Zn\n0.750086 0.354823 0.878989 Cu\n0.249946 0.645559 0.121164 Cu\n0.250161 0.855445 0.621685 Cu\n0.749828 0.144770 0.378366 Cu\n0.500003 0.000209 0.000280 Ni\n0.499994 0.499937 0.500076 Ni\n0.000056 0.499939 0.500105 Ni\n0.999961 0.000169 0.000292 Ni\n0.250047 0.363790 0.930608 P\n0.749973 0.636301 0.069590 P\n0.750056 0.864349 0.569701 P\n0.249937 0.135636 0.430203 P\n0.750027 0.385904 0.698086 P\n0.249957 0.614093 0.301898 P\n0.249971 0.885183 0.802201 P\n0.749999 0.115112 0.197869 P\n0.037901 0.607820 0.359905 O\n0.537738 0.391825 0.639968 O\n0.962199 0.108168 0.140046 O\n0.462113 0.892076 0.860034 O\n0.962313 0.391889 0.639936 O\n0.462039 0.607860 0.359861 O\n0.037823 0.891999 0.860049 O\n0.537804 0.108143 0.140061 O\n0.250084 0.328075 0.480358 O\n0.749949 0.671649 0.519676 O\n0.749967 0.828570 0.019946 O\n0.249942 0.171637 0.980453 O\n0.750053 0.134109 0.948390 O\n0.249963 0.864285 0.051181 O\n0.250276 0.637405 0.549056 O\n0.749758 0.362386 0.451011 O\n0.750095 0.204042 0.759390 O\n0.249916 0.795742 0.240104 O\n0.250008 0.702793 0.740792 O\n0.749975 0.297563 0.259233 O\n0.435633 0.128200 0.356578 O\n0.935999 0.871679 0.643193 O\n0.564312 0.628508 0.143095 O\n0.064368 0.371777 0.857076 O\n0.564269 0.871834 0.643300 O\n0.064095 0.128366 0.356678 O\n0.435859 0.371622 0.857133 O\n0.935531 0.628544 0.143140 O\n0.750055 0.954312 0.273480 O\n0.249915 0.046171 0.726613 O\n0.249944 0.453646 0.225906 O\n0.750005 0.547139 0.773451 O\n0.749936 0.021391 0.500247 O\n0.249998 0.978187 0.499549 O\n0.250060 0.521851 0.000022 O\n0.750131 0.478253 0.000262 O\n",
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{
"id": "mp-1179412",
"created_at": "2022-09-04T14:44:25.411762Z",
"structure_string": "Sr4 H24 C8 O24\n1.0\n7.547001 0.000000 0.000000\n0.000000 8.137052 0.000000\n0.000000 0.000000 11.658131\nSr H C O\n4 24 8 24\ndirect\n0.463707 0.235317 0.538043 Sr\n0.536293 0.735317 0.961957 Sr\n0.036293 0.764683 0.038043 Sr\n0.963707 0.264683 0.461957 Sr\n0.286104 0.350989 0.169616 H\n0.502285 0.621429 0.506803 H\n0.274534 0.183476 0.961057 H\n0.568680 0.365070 0.270866 H\n0.213896 0.649011 0.669615 H\n0.786104 0.149011 0.830385 H\n0.859670 0.643062 0.726271 H\n0.628220 0.603372 0.310812 H\n0.359670 0.856938 0.273729 H\n0.725466 0.683476 0.538943 H\n0.225466 0.816524 0.461057 H\n0.140330 0.143062 0.773729 H\n0.871780 0.396628 0.810812 H\n0.640330 0.356938 0.226271 H\n0.713896 0.850989 0.330384 H\n0.128220 0.896628 0.689188 H\n0.774534 0.316524 0.038943 H\n0.931320 0.634930 0.770866 H\n0.431320 0.865070 0.229134 H\n0.371780 0.103372 0.189188 H\n0.497715 0.121429 0.993197 H\n0.997715 0.378571 0.006803 H\n0.068680 0.134930 0.729134 H\n0.002285 0.878571 0.493197 H\n0.356003 0.103719 0.017018 C\n0.643997 0.603719 0.482982 C\n0.856003 0.396281 0.982982 C\n0.175710 0.551005 0.253350 C\n0.143997 0.896281 0.517018 C\n0.675710 0.948995 0.746650 C\n0.324290 0.448995 0.753350 C\n0.824290 0.051005 0.246650 C\n0.318312 0.508686 0.861136 O\n0.193764 0.056461 0.518020 O\n0.262012 0.327495 0.374354 O\n0.098051 0.684786 0.241609 O\n0.598051 0.815214 0.758391 O\n0.165879 0.817441 0.631578 O\n0.181688 0.491314 0.361136 O\n0.693764 0.443539 0.481980 O\n0.818312 0.991314 0.138864 O\n0.681688 0.008686 0.638864 O\n0.247605 0.523088 0.666488 O\n0.737988 0.827495 0.125646 O\n0.306236 0.943539 0.018020 O\n0.665879 0.682559 0.368422 O\n0.752395 0.023089 0.833512 O\n0.762012 0.172505 0.625646 O\n0.237988 0.672505 0.874354 O\n0.901949 0.184786 0.258391 O\n0.747605 0.976912 0.333512 O\n0.334121 0.182559 0.131578 O\n0.834121 0.317441 0.868422 O\n0.806236 0.556461 0.981980 O\n0.401949 0.315214 0.741609 O\n0.252395 0.476911 0.166488 O\n",
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{
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"created_at": "2022-09-04T14:46:17.398383Z",
"structure_string": "Bi8 P8 O36\n1.0\n7.006434 0.000000 0.000000\n0.000000 8.533673 0.000000\n0.000000 0.000000 15.329574\nBi P O\n8 8 36\ndirect\n0.250000 0.864639 0.374747 Bi\n0.750000 0.135361 0.625253 Bi\n0.750000 0.364639 0.125253 Bi\n0.250000 0.635361 0.874747 Bi\n0.000000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.750000 0.854817 0.434823 P\n0.250000 0.145183 0.565177 P\n0.250000 0.354817 0.065177 P\n0.750000 0.645183 0.934823 P\n0.250000 0.890358 0.188624 P\n0.250000 0.609642 0.688624 P\n0.750000 0.390358 0.311376 P\n0.750000 0.109642 0.811376 P\n0.566744 0.099394 0.868116 O\n0.066744 0.900606 0.131884 O\n0.433256 0.599394 0.631884 O\n0.933256 0.400606 0.368116 O\n0.433256 0.900606 0.131884 O\n0.933256 0.099394 0.868116 O\n0.566744 0.400606 0.368116 O\n0.066744 0.599394 0.631884 O\n0.750000 0.816302 0.980316 O\n0.250000 0.183698 0.019684 O\n0.250000 0.316302 0.519684 O\n0.750000 0.683698 0.480316 O\n0.250000 0.637129 0.448049 O\n0.750000 0.362871 0.551951 O\n0.750000 0.137129 0.051951 O\n0.250000 0.862871 0.948049 O\n0.250000 0.736647 0.243293 O\n0.750000 0.263353 0.756707 O\n0.750000 0.236647 0.256707 O\n0.250000 0.763353 0.743293 O\n0.926510 0.637755 0.875332 O\n0.426510 0.362245 0.124668 O\n0.073490 0.137755 0.624668 O\n0.573490 0.862245 0.375332 O\n0.073490 0.362245 0.124668 O\n0.573490 0.637755 0.875332 O\n0.926510 0.862245 0.375332 O\n0.426510 0.137755 0.624668 O\n0.250000 0.018553 0.494828 O\n0.750000 0.524924 0.239387 O\n0.750000 0.975076 0.739387 O\n0.250000 0.024924 0.260613 O\n0.250000 0.481447 0.994828 O\n0.750000 0.518553 0.005172 O\n0.750000 0.981447 0.505172 O\n0.250000 0.475076 0.760613 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P",
"density": 4.521296527690164,
"density_atomic": 0.056733584649647215,
"volume": 916.5646824737232,
"volume_molar": 10.614772179810513,
"formula_full": "Bi8 P8 O36",
"formula_reduced": "Bi2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -360.28022131,
"energy_per_atom": -6.928465794423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.54822131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.281000Z",
"spacegroup": 62
}
]
}