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{
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{
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"formula_full": "Sr14 Mn8 O26",
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{
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"created_at": "2022-09-04T14:39:49.148491Z",
"structure_string": "Li12 Mn2 Fe10 B12 O36\n1.0\n12.543983 0.000000 0.000000\n0.000000 8.255360 0.000000\n0.000000 4.123127 7.152250\nLi Mn Fe B O\n12 2 10 12 36\ndirect\n0.125966 0.983595 0.301471 Li\n0.874034 0.983595 0.301471 Li\n0.624863 0.983410 0.302047 Li\n0.375137 0.983410 0.302047 Li\n0.125432 0.301318 0.715412 Li\n0.375152 0.302162 0.714311 Li\n0.624848 0.302162 0.714311 Li\n0.874568 0.301318 0.715412 Li\n0.375006 0.714567 0.983847 Li\n0.624994 0.714567 0.983847 Li\n0.125576 0.714148 0.984259 Li\n0.874424 0.714148 0.984259 Li\n0.000000 0.359447 0.012150 Mn\n0.000000 0.011972 0.628855 Mn\n0.500000 0.360249 0.007706 Fe\n0.251433 0.360798 0.007594 Fe\n0.748567 0.360798 0.007594 Fe\n0.500000 0.007710 0.632500 Fe\n0.251363 0.007792 0.631648 Fe\n0.748637 0.007792 0.631648 Fe\n0.500000 0.632581 0.359618 Fe\n0.000000 0.634486 0.358170 Fe\n0.249758 0.632328 0.359783 Fe\n0.750242 0.632328 0.359783 Fe\n0.000000 0.997807 0.000590 B\n0.250504 0.999930 0.000126 B\n0.500000 0.000155 0.999970 B\n0.749496 0.999930 0.000126 B\n0.872255 0.666631 0.665456 B\n0.127745 0.666631 0.665456 B\n0.375829 0.666585 0.666472 B\n0.624171 0.666585 0.666472 B\n0.126771 0.334030 0.333979 B\n0.375195 0.333467 0.333201 B\n0.624805 0.333467 0.333201 B\n0.873229 0.334030 0.333979 B\n0.250598 0.914821 0.194408 O\n0.000000 0.917669 0.195293 O\n0.500000 0.915070 0.194449 O\n0.749402 0.914821 0.194408 O\n0.874860 0.580249 0.557646 O\n0.125140 0.580249 0.557646 O\n0.375086 0.580810 0.557965 O\n0.624914 0.580810 0.557965 O\n0.000000 0.191457 0.886637 O\n0.500000 0.194349 0.890809 O\n0.749118 0.194310 0.890920 O\n0.250882 0.194310 0.890920 O\n0.871683 0.860642 0.579479 O\n0.623885 0.860820 0.580770 O\n0.128317 0.860642 0.579479 O\n0.376115 0.860820 0.580770 O\n0.871919 0.558907 0.859601 O\n0.128081 0.558907 0.859601 O\n0.623975 0.558480 0.860813 O\n0.376025 0.558480 0.860813 O\n0.127215 0.253393 0.220374 O\n0.624589 0.254606 0.217952 O\n0.375411 0.254606 0.217952 O\n0.872785 0.253393 0.220374 O\n0.000000 0.882854 0.922101 O\n0.250715 0.890674 0.914916 O\n0.500000 0.890760 0.915105 O\n0.749285 0.890674 0.914916 O\n0.124931 0.527705 0.254032 O\n0.374746 0.527203 0.254682 O\n0.625254 0.527203 0.254682 O\n0.875069 0.527705 0.254032 O\n0.375521 0.218192 0.527118 O\n0.127107 0.220145 0.527741 O\n0.624479 0.218192 0.527118 O\n0.872893 0.220145 0.527741 O\n",
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"formula_full": "Li12 Mn2 Fe10 B12 O36",
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{
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"structure_string": "Er1 Pa1 Ru2\n1.0\n0.000000 3.414949 3.414949\n3.414949 0.000000 3.414949\n3.414949 3.414949 0.000000\nEr Pa Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "Ca2 Sn2 Ge4 O12\n1.0\n4.990489 5.427322 0.000000\n-4.990489 5.427322 0.000000\n0.000000 1.239740 5.473192\nCa Sn Ge O\n2 2 4 12\ndirect\n0.688178 0.311822 0.750000 Ca\n0.311822 0.688178 0.250000 Ca\n0.109220 0.890780 0.750000 Sn\n0.890780 0.109220 0.250000 Sn\n0.194223 0.389531 0.766527 Ge\n0.610469 0.805777 0.733473 Ge\n0.805777 0.610469 0.233473 Ge\n0.389531 0.194223 0.266527 Ge\n0.378207 0.319466 0.525124 O\n0.680534 0.621793 0.974876 O\n0.621793 0.680534 0.474876 O\n0.319466 0.378207 0.025124 O\n0.619376 0.157639 0.138330 O\n0.842361 0.380624 0.361670 O\n0.380624 0.842361 0.861670 O\n0.157639 0.619376 0.638330 O\n0.996880 0.267980 0.842525 O\n0.732020 0.003120 0.657475 O\n0.003120 0.732020 0.157475 O\n0.267980 0.996880 0.342525 O\n",
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{
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{
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{
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"structure_string": "K4 V6 P8 H8 O38\n1.0\n8.731701 0.000000 0.000000\n-0.053255 -9.309719 0.000000\n-4.271365 0.016605 -9.909433\nK V P H O\n4 6 8 8 38\ndirect\n0.251973 0.178578 0.498283 K\n0.251018 0.610916 0.999970 K\n0.748027 0.821422 0.501717 K\n0.748982 0.389084 0.000030 K\n0.115885 0.249758 0.786598 V\n0.275958 0.744069 0.510006 V\n0.356390 0.246362 0.165666 V\n0.643610 0.753638 0.834334 V\n0.724042 0.255931 0.489994 V\n0.884115 0.750242 0.213402 V\n0.302595 0.949814 0.762647 P\n0.146530 0.502638 0.266572 P\n0.356075 0.503456 0.732987 P\n0.199013 0.952298 0.237343 P\n0.800987 0.047702 0.762657 P\n0.643925 0.496544 0.267013 P\n0.853470 0.497362 0.733428 P\n0.697405 0.050186 0.237353 P\n0.039624 0.581370 0.646051 H\n0.130744 0.928613 0.860790 H\n0.544278 0.421251 0.648157 H\n0.624835 0.067609 0.854856 H\n0.375165 0.932391 0.145144 H\n0.455722 0.578749 0.351843 H\n0.869256 0.071387 0.139210 H\n0.960376 0.418630 0.353949 H\n0.012252 0.736844 0.381272 O\n0.225284 0.871651 0.857042 O\n0.059437 0.394837 0.333035 O\n0.010504 0.918825 0.177831 O\n0.019356 0.601196 0.161374 O\n0.275340 0.409976 0.806685 O\n0.217674 0.588377 0.619958 O\n0.279285 0.112685 0.766380 O\n0.216319 0.895483 0.616424 O\n0.283615 0.901502 0.384196 O\n0.224337 0.115194 0.232148 O\n0.285250 0.590288 0.377574 O\n0.228700 0.410246 0.194603 O\n0.481155 0.603023 0.839226 O\n0.490909 0.918655 0.822299 O\n0.443722 0.395540 0.668224 O\n0.276220 0.872868 0.144141 O\n0.250539 0.233206 0.998017 O\n0.481439 0.738318 0.610191 O\n0.518561 0.261682 0.389809 O\n0.723780 0.127132 0.855859 O\n0.556278 0.604460 0.331776 O\n0.509091 0.081345 0.177701 O\n0.518845 0.396977 0.160774 O\n0.771300 0.589754 0.805397 O\n0.714750 0.409712 0.622426 O\n0.775663 0.884806 0.767852 O\n0.716385 0.098498 0.615804 O\n0.783681 0.104517 0.383576 O\n0.720715 0.887315 0.233620 O\n0.782326 0.411623 0.380042 O\n0.724660 0.590024 0.193315 O\n0.980644 0.398804 0.838626 O\n0.989496 0.081175 0.822169 O\n0.940563 0.605163 0.666965 O\n0.774716 0.128349 0.142958 O\n0.749461 0.766794 0.001983 O\n0.987748 0.263156 0.618728 O\n",
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"elements": [
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"P",
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],
"chemical_system": "H-K-O-P-V",
"density": 2.7331709458567124,
"density_atomic": 0.07945033632224473,
"volume": 805.5346643269162,
"volume_molar": 7.579754899431313,
"formula_full": "K4 V6 P8 H8 O38",
"formula_reduced": "K2V3P4H4O19",
"formula_anonymous": "A2B3C4D4E19",
"energy": -471.0954074,
"energy_per_atom": -7.360865740625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.7894074,
"band_gap": 1.7741000000000002,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.005000Z",
"spacegroup": 2
},
{
"id": "mp-1192469",
"created_at": "2022-09-04T14:39:49.195042Z",
"structure_string": "Ir2 Se6 Br18\n1.0\n8.151353 0.000000 0.000000\n3.231606 8.046380 0.000000\n0.989534 1.709072 13.788835\nIr Se Br\n2 6 18\ndirect\n0.725578 0.779283 0.750292 Ir\n0.274422 0.220717 0.249708 Ir\n0.860275 0.919731 0.627006 Se\n0.139725 0.080269 0.372994 Se\n0.849337 0.851927 0.881492 Se\n0.150663 0.148073 0.118508 Se\n0.956407 0.502431 0.748868 Se\n0.043593 0.497569 0.251132 Se\n0.429533 0.012768 0.745896 Br\n0.570467 0.987232 0.254104 Br\n0.634116 0.602918 0.894602 Br\n0.365884 0.397082 0.105398 Br\n0.621014 0.628247 0.637002 Br\n0.378986 0.371753 0.362998 Br\n0.744833 0.938124 0.471515 Br\n0.255167 0.061876 0.528485 Br\n0.742890 0.213435 0.642838 Br\n0.257110 0.786565 0.357162 Br\n0.105048 0.914362 0.818066 Br\n0.894952 0.085638 0.181934 Br\n0.665169 0.115286 0.929502 Br\n0.334831 0.884714 0.070498 Br\n0.149325 0.514513 0.613108 Br\n0.850675 0.485487 0.386892 Br\n0.156912 0.446253 0.879454 Br\n0.843088 0.553747 0.120546 Br\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Ir-Se",
"density": 4.216492215218664,
"density_atomic": 0.028748522760577218,
"volume": 904.3942958924393,
"volume_molar": 20.947652893866767,
"formula_full": "Ir2 Se6 Br18",
"formula_reduced": "Ir(SeBr3)3",
"formula_anonymous": "AB3C9",
"energy": -83.85865038,
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"updated_at": "2021-11-28T01:34:30.627000Z",
"spacegroup": 2
},
{
"id": "mp-1235322",
"created_at": "2022-09-04T14:39:49.195655Z",
"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.827668 0.000000 0.000000\n0.000000 4.002341 0.000000\n0.000000 0.000000 12.737859\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.500000 0.521730 0.214242 Ba\n0.500000 0.521730 0.785758 Ba\n0.500000 0.355335 0.000000 Li\n0.500000 0.505671 0.500000 Sm\n0.000000 0.945186 0.000000 Co\n0.000000 0.007665 0.378579 Cu\n0.000000 0.007665 0.621421 Cu\n0.500000 0.005925 0.381751 O\n0.500000 0.005925 0.618249 O\n0.000000 0.974604 0.144630 O\n0.000000 0.974604 0.855370 O\n0.000000 0.506838 0.380356 O\n0.000000 0.506838 0.619644 O\n0.000000 0.460282 0.000000 O\n",
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"Sm",
"Co",
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],
"chemical_system": "Ba-Co-Cu-Li-O-Sm",
"density": 6.21173456865306,
"density_atomic": 0.0717436138824806,
"volume": 195.13931961850508,
"volume_molar": 8.39397464680905,
"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
"formula_reduced": "Ba2LiSmCoCu2O7",
"formula_anonymous": "ABCD2E2F7",
"energy": -89.73155142,
"energy_per_atom": -6.40939653,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:28.639000Z",
"spacegroup": 25
}
]
}