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{
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{
"id": "mp-850965",
"created_at": "2022-09-04T14:46:11.637877Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.108670 0.000000 0.000000\n-1.247375 7.795195 0.000000\n-2.807584 -3.650863 7.862272\nLi Mn B O\n4 6 6 18\ndirect\n0.784464 0.453994 0.619492 Li\n0.564833 0.875227 0.055248 Li\n0.435167 0.124773 0.944751 Li\n0.215536 0.546006 0.380508 Li\n0.358454 0.112225 0.267408 Mn\n0.946553 0.192523 0.412023 Mn\n0.281779 0.533050 0.059796 Mn\n0.718221 0.466950 0.940204 Mn\n0.053447 0.807477 0.587977 Mn\n0.641546 0.887775 0.732592 Mn\n0.063051 0.794643 0.924238 B\n0.289771 0.544320 0.730362 B\n0.601955 0.854456 0.389145 B\n0.398045 0.145544 0.610855 B\n0.710229 0.455680 0.269638 B\n0.936949 0.205357 0.075762 B\n0.254849 0.957197 0.005411 O\n0.900747 0.741557 0.757797 O\n0.329910 0.659209 0.647547 O\n0.627169 0.965927 0.299714 O\n0.091828 0.391282 0.657534 O\n0.423686 0.688483 0.317456 O\n0.449012 0.602534 0.903459 O\n0.766425 0.926296 0.557252 O\n0.968359 0.326624 0.998590 O\n0.031641 0.673376 0.001410 O\n0.233575 0.073704 0.442748 O\n0.550988 0.397466 0.096541 O\n0.576314 0.311517 0.682544 O\n0.908172 0.608718 0.342466 O\n0.372831 0.034073 0.700286 O\n0.670090 0.340791 0.352453 O\n0.099253 0.258443 0.242203 O\n0.745151 0.042803 0.994589 O\n",
"nsites": 34,
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"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1501924058472914,
"density_atomic": 0.09081491993940459,
"volume": 374.38782110567496,
"volume_molar": 6.631223992729628,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.16026333,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.760000Z",
"spacegroup": 2
},
{
"id": "mp-850966",
"created_at": "2022-09-04T14:45:05.089285Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.710032 0.052686 0.021417\n0.058004 5.727617 0.002474\n0.068337 0.006238 15.652255\nMn O F\n12 10 14\ndirect\n0.002455 0.156318 0.408818 Mn\n0.983361 0.843251 0.244920 Mn\n0.012209 0.167896 0.073016 Mn\n0.023053 0.145215 0.749594 Mn\n0.048173 0.847707 0.580076 Mn\n0.048442 0.841816 0.916713 Mn\n0.480744 0.341986 0.590128 Mn\n0.495655 0.352272 0.927047 Mn\n0.500936 0.341850 0.258164 Mn\n0.523964 0.635499 0.085804 Mn\n0.490885 0.655607 0.418777 Mn\n0.485981 0.668634 0.748393 Mn\n0.204328 0.110568 0.300294 O\n0.230199 0.113182 0.640881 O\n0.229729 0.118538 0.968800 O\n0.227285 0.892602 0.468356 O\n0.222326 0.886638 0.804180 O\n0.281819 0.608434 0.643599 O\n0.297720 0.605596 0.980155 O\n0.727025 0.377432 0.026618 O\n0.713510 0.610104 0.196187 O\n0.705123 0.387549 0.364224 O\n0.241539 0.884575 0.130548 F\n0.267441 0.373702 0.149855 F\n0.229416 0.617082 0.309452 F\n0.252564 0.404175 0.475154 F\n0.273843 0.388575 0.817623 F\n0.738275 0.607050 0.532993 F\n0.733333 0.630204 0.858381 F\n0.744047 0.386036 0.704090 F\n0.767297 0.104864 0.180981 F\n0.765016 0.122399 0.524623 F\n0.732866 0.885547 0.357819 F\n0.787279 0.873810 0.020504 F\n0.758436 0.131439 0.859019 F\n0.773725 0.881847 0.684214 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.268283921511937,
"density_atomic": 0.08526791416995363,
"volume": 422.1986705133399,
"volume_molar": 7.06261061810054,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.82879587,
"energy_per_atom": -7.578577663055556,
"energy_above_hull": null,
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"energy_uncorrected": -239.47479587,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 50.0012595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.214000Z",
"spacegroup": 1
},
{
"id": "mp-850970",
"created_at": "2022-09-04T14:43:42.865164Z",
"structure_string": "Co8 O12 F4\n1.0\n0.000153 -0.000144 -6.078374\n4.632342 4.632382 -0.000005\n4.266106 -4.266090 -3.039356\nCo O F\n8 12 4\ndirect\n0.750388 0.464569 0.499254 Co\n0.250387 0.535420 0.499250 Co\n0.999688 0.000024 0.500606 Co\n0.499698 0.999981 0.500614 Co\n0.999613 0.964566 0.000749 Co\n0.499612 0.035446 0.000745 Co\n0.750301 0.500019 0.999389 Co\n0.250311 0.499976 0.999397 Co\n0.146259 0.999769 0.207358 O\n0.646266 0.000219 0.207352 O\n0.103729 0.500230 0.292665 O\n0.603721 0.499780 0.292673 O\n0.501114 0.319260 0.997710 O\n0.748886 0.180726 0.502291 O\n0.001116 0.680758 0.997713 O\n0.248885 0.819256 0.502286 O\n0.353284 0.000186 0.793504 O\n0.853294 0.999807 0.793505 O\n0.396718 0.500192 0.706468 O\n0.896729 0.499815 0.706469 O\n0.999254 0.281666 0.001650 F\n0.250744 0.218329 0.498353 F\n0.499267 0.718339 0.001627 F\n0.750738 0.781666 0.498370 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.111117867198518,
"density_atomic": 0.09990059356409034,
"volume": 240.23881284151744,
"volume_molar": 6.028133112278807,
"formula_full": "Co8 O12 F4",
"formula_reduced": "Co2O3F",
"formula_anonymous": "AB2C3",
"energy": -155.45189748,
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"is_magnetic": true,
"total_magnetization": 7.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.028000Z",
"spacegroup": 64
},
{
"id": "mp-850972",
"created_at": "2022-09-04T14:40:43.924431Z",
"structure_string": "Li8 Mn10 Cr4 O24\n1.0\n9.115029 0.000000 0.000000\n0.000000 5.147582 0.000000\n0.000000 1.887542 9.975029\nLi Mn Cr O\n8 10 4 24\ndirect\n0.910634 0.009615 0.739129 Li\n0.924081 0.491715 0.266928 Li\n0.583472 0.760076 0.503633 Li\n0.585523 0.500939 0.264878 Li\n0.410634 0.990385 0.260871 Li\n0.424081 0.508285 0.733072 Li\n0.083472 0.239924 0.496367 Li\n0.085523 0.499061 0.735122 Li\n0.913996 0.250499 0.997977 Mn\n0.925357 0.748620 0.498244 Mn\n0.751725 0.996969 0.260315 Mn\n0.578984 0.248880 0.004986 Mn\n0.735220 0.510457 0.740329 Mn\n0.425357 0.251380 0.501756 Mn\n0.413996 0.749501 0.002023 Mn\n0.251725 0.003031 0.739685 Mn\n0.235220 0.489543 0.259671 Mn\n0.078984 0.751120 0.995014 Mn\n0.752114 0.248640 0.504483 Cr\n0.746162 0.752410 0.998538 Cr\n0.246162 0.247590 0.001462 Cr\n0.252114 0.751360 0.495517 Cr\n0.905515 0.107223 0.391657 O\n0.912846 0.877752 0.101124 O\n0.764996 0.125248 0.888057 O\n0.773778 0.876289 0.610643 O\n0.895608 0.607996 0.885730 O\n0.910116 0.395033 0.615047 O\n0.586107 0.140967 0.389877 O\n0.770329 0.617236 0.385527 O\n0.595474 0.895155 0.116624 O\n0.732534 0.385379 0.117463 O\n0.574940 0.607937 0.897414 O\n0.412846 0.122248 0.898876 O\n0.584868 0.381037 0.609417 O\n0.405515 0.892777 0.608343 O\n0.273778 0.123711 0.389357 O\n0.410116 0.604967 0.384953 O\n0.264996 0.874752 0.111943 O\n0.395608 0.392004 0.114270 O\n0.095474 0.104845 0.883376 O\n0.232534 0.614621 0.882537 O\n0.270329 0.382764 0.614473 O\n0.086107 0.859033 0.610123 O\n0.084868 0.618963 0.390583 O\n0.074940 0.392063 0.102586 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.24642687424757,
"density_atomic": 0.09828388982521484,
"volume": 468.03194380895013,
"volume_molar": 6.12729183868241,
"formula_full": "Li8 Mn10 Cr4 O24",
"formula_reduced": "Li4Mn5Cr2O12",
"formula_anonymous": "A2B4C5D12",
"energy": -363.4984636,
"energy_per_atom": -7.902140513043478,
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"band_gap": 0.2550000000000003,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.526000Z",
"spacegroup": 4
},
{
"id": "mp-850973",
"created_at": "2022-09-04T14:41:25.449993Z",
"structure_string": "V6 O10 F2\n1.0\n-4.608836 -0.000389 0.001801\n0.002645 4.583824 -6.108370\n0.000713 -4.599430 -3.065406\nV O F\n6 10 2\ndirect\n0.537932 0.671570 0.153203 V\n0.037754 0.996017 0.013117 V\n0.989847 0.670198 0.666883 V\n0.490194 0.997059 0.498849 V\n0.498494 0.353389 0.833903 V\n0.998116 0.313814 0.334493 V\n0.792274 0.422709 0.632938 O\n0.292503 0.242902 0.534552 O\n0.802479 0.099912 0.290405 O\n0.303017 0.566837 0.875867 O\n0.793282 0.776020 0.969332 O\n0.292169 0.890250 0.196047 O\n0.681684 0.761160 0.462310 O\n0.180562 0.904783 0.704398 O\n0.706692 0.437434 0.136043 O\n0.206115 0.229584 0.031015 O\n0.697675 0.102845 0.808038 F\n0.199212 0.563519 0.358604 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.305449342323444,
"density_atomic": 0.09266630432543681,
"volume": 194.24536384644637,
"volume_molar": 6.498738461448418,
"formula_full": "V6 O10 F2",
"formula_reduced": "V3O5F",
"formula_anonymous": "AB3C5",
"energy": -154.55954516,
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"updated_at": "2021-11-28T01:35:12.759000Z",
"spacegroup": 4
},
{
"id": "mp-850975",
"created_at": "2022-09-04T14:46:31.505203Z",
"structure_string": "Na8 Ni4 C8 S2 O32\n1.0\n0.000000 6.963707 7.083381\n6.919761 0.000000 7.083381\n6.919761 6.963707 0.000000\nNa Ni C S O\n8 4 8 2 32\ndirect\n0.288845 0.711155 0.711155 Na\n0.710033 0.289967 0.710033 Na\n0.960033 0.539967 0.960033 Na\n0.538845 0.961155 0.961155 Na\n0.711155 0.288845 0.288845 Na\n0.289967 0.710033 0.289967 Na\n0.539967 0.960033 0.539967 Na\n0.961155 0.538845 0.538845 Na\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.334704 0.337628 0.982037 C\n0.912372 0.915296 0.904369 C\n0.345631 0.982037 0.337628 C\n0.982037 0.345631 0.334704 C\n0.267963 0.904369 0.915296 C\n0.904369 0.267963 0.912372 C\n0.337628 0.334704 0.345631 C\n0.915296 0.912372 0.267963 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.313022 0.481064 0.974933 O\n0.935070 0.684976 0.689031 O\n0.214520 0.314940 0.989994 O\n0.935060 0.035480 0.769453 O\n0.480547 0.989994 0.314940 O\n0.028967 0.771282 0.924555 O\n0.690923 0.689031 0.684976 O\n0.684976 0.935070 0.690923 O\n0.924555 0.275197 0.028967 O\n0.989994 0.480547 0.214520 O\n0.768936 0.936978 0.019019 O\n0.689031 0.690923 0.935070 O\n0.230981 0.974933 0.481064 O\n0.974933 0.230981 0.313022 O\n0.478718 0.221033 0.974803 O\n0.275197 0.924555 0.771282 O\n0.974803 0.325445 0.478718 O\n0.771282 0.028967 0.275197 O\n0.275067 0.019019 0.936978 O\n0.019019 0.275067 0.768936 O\n0.560969 0.559077 0.314930 O\n0.481064 0.313022 0.230981 O\n0.260006 0.769453 0.035480 O\n0.325445 0.974803 0.221033 O\n0.565024 0.314930 0.559077 O\n0.559077 0.560969 0.565024 O\n0.221033 0.478718 0.325445 O\n0.769453 0.260006 0.935060 O\n0.314940 0.214520 0.480547 O\n0.035480 0.935060 0.260006 O\n0.314930 0.565024 0.560969 O\n0.936978 0.768936 0.275067 O\n",
"nsites": 54,
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"elements": [
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"Ni",
"C",
"S",
"O"
],
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"density": 2.6535491791267187,
"density_atomic": 0.07910274918098276,
"volume": 682.6564254606494,
"volume_molar": 7.6130612682268115,
"formula_full": "Na8 Ni4 C8 S2 O32",
"formula_reduced": "Na4Ni2C4SO16",
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"energy": -371.57574176,
"energy_per_atom": -6.881032254814816,
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"energy_uncorrected": -339.42774176,
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"updated_at": "2021-11-28T01:37:29.593000Z",
"spacegroup": 70
},
{
"id": "mp-850976",
"created_at": "2022-09-04T14:40:26.663604Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.560443 0.000000 0.000000\n-0.048732 5.678268 0.000000\n-0.039851 -0.011980 15.367891\nMn O F\n12 14 10\ndirect\n0.976425 0.838842 0.409561 Mn\n0.990081 0.153276 0.243647 Mn\n0.971842 0.841697 0.078770 Mn\n0.994478 0.847845 0.739988 Mn\n0.983922 0.152411 0.572577 Mn\n0.991444 0.153202 0.910331 Mn\n0.498730 0.649815 0.586866 Mn\n0.486224 0.652430 0.925621 Mn\n0.498729 0.650788 0.254172 Mn\n0.495751 0.363302 0.094496 Mn\n0.494965 0.367016 0.425976 Mn\n0.490678 0.349812 0.757816 Mn\n0.780829 0.886213 0.300971 O\n0.777560 0.887493 0.632650 O\n0.777494 0.883809 0.969639 O\n0.763289 0.114065 0.136812 O\n0.760683 0.114197 0.467132 O\n0.779642 0.115465 0.801181 O\n0.719508 0.602861 0.147291 O\n0.720425 0.602671 0.479369 O\n0.267411 0.611379 0.032131 O\n0.275202 0.380030 0.197559 O\n0.272307 0.613804 0.361588 O\n0.272246 0.382637 0.527985 O\n0.278178 0.383914 0.866183 O\n0.281638 0.617318 0.696465 O\n0.740889 0.381968 0.320020 F\n0.744915 0.383038 0.652830 F\n0.744873 0.618887 0.821091 F\n0.738286 0.380488 0.987671 F\n0.226781 0.878882 0.182903 F\n0.225982 0.876300 0.513666 F\n0.246042 0.130442 0.356014 F\n0.244824 0.127290 0.023927 F\n0.243670 0.885332 0.847618 F\n0.244052 0.121077 0.677481 F\n",
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"elements": [
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],
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"volume": 397.95795434974923,
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"formula_full": "Mn12 O14 F10",
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"energy": -277.94241676,
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"spacegroup": 1
},
{
"id": "mp-850978",
"created_at": "2022-09-04T14:39:34.901070Z",
"structure_string": "V2 Fe2 O8\n1.0\n-2.942540 3.094925 3.932434\n2.942540 -3.094925 3.932434\n2.942540 3.094925 -3.932434\nV Fe O\n2 2 8\ndirect\n0.637579 0.387579 0.250000 V\n0.362421 0.612421 0.750000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.752946 0.233734 0.980787 O\n0.726369 0.258056 0.468313 O\n0.289744 0.258056 0.031687 O\n0.247054 0.227841 0.480787 O\n0.752946 0.772159 0.519213 O\n0.710256 0.741944 0.968313 O\n0.273631 0.741944 0.531687 O\n0.247054 0.766266 0.019213 O\n",
"nsites": 12,
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"elements": [
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"Fe",
"O"
],
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"density": 3.959429281114222,
"density_atomic": 0.08376976709790496,
"volume": 143.2497715551141,
"volume_molar": 7.188919067856177,
"formula_full": "V2 Fe2 O8",
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