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"results": [
{
"id": "mp-720198",
"created_at": "2022-09-04T14:42:21.082361Z",
"structure_string": "Ca8 Nd8 Mn16 O48\n1.0\n30.929310 0.000000 0.000000\n0.000000 5.443561 0.000000\n0.000000 0.019853 5.500604\nCa Nd Mn O\n8 8 16 48\ndirect\n0.000000 0.988527 0.039423 Ca\n0.749779 0.509594 0.541479 Ca\n0.250221 0.509594 0.541479 Ca\n0.500000 0.509720 0.541389 Ca\n0.124276 0.010377 0.959684 Ca\n0.374922 0.010092 0.958628 Ca\n0.625078 0.010092 0.958628 Ca\n0.875724 0.010377 0.959684 Ca\n0.249803 0.989938 0.040376 Nd\n0.500000 0.989860 0.040439 Nd\n0.750197 0.989938 0.040376 Nd\n0.000000 0.508067 0.541056 Nd\n0.375038 0.490346 0.459558 Nd\n0.624962 0.490346 0.459558 Nd\n0.125736 0.490879 0.459302 Nd\n0.874264 0.490879 0.459302 Nd\n0.062539 0.999972 0.499997 Mn\n0.937447 0.500241 0.000394 Mn\n0.062553 0.500241 0.000394 Mn\n0.187479 0.498948 0.998004 Mn\n0.437504 0.499422 0.998422 Mn\n0.562496 0.499422 0.998422 Mn\n0.687391 0.499965 0.998358 Mn\n0.312609 0.499965 0.998358 Mn\n0.812521 0.498948 0.998004 Mn\n0.937461 0.999972 0.499997 Mn\n0.187608 0.998957 0.502121 Mn\n0.437521 0.999729 0.501344 Mn\n0.687551 0.000038 0.501520 Mn\n0.312449 0.000038 0.501520 Mn\n0.562479 0.999729 0.501344 Mn\n0.812392 0.998957 0.502121 Mn\n0.125042 0.920696 0.520672 O\n0.625023 0.919758 0.518579 O\n0.374977 0.919758 0.518579 O\n0.874958 0.920696 0.520672 O\n0.050793 0.779599 0.780965 O\n0.301903 0.784767 0.785023 O\n0.198237 0.782857 0.784577 O\n0.949207 0.779599 0.780965 O\n0.551876 0.784419 0.784811 O\n0.801763 0.782857 0.784577 O\n0.698097 0.784767 0.785023 O\n0.448124 0.784419 0.784811 O\n0.947070 0.711659 0.287867 O\n0.198280 0.714570 0.284380 O\n0.448406 0.716116 0.284105 O\n0.698363 0.716589 0.283629 O\n0.052930 0.711659 0.287867 O\n0.301637 0.716589 0.283629 O\n0.551594 0.716116 0.284105 O\n0.801720 0.714570 0.284380 O\n0.625006 0.581369 0.019254 O\n0.125013 0.581625 0.017126 O\n0.374994 0.581369 0.019254 O\n0.874987 0.581625 0.017126 O\n0.000000 0.417356 0.984441 O\n0.749977 0.419600 0.981372 O\n0.250023 0.419600 0.981372 O\n0.500000 0.419309 0.981137 O\n0.072115 0.289647 0.711370 O\n0.323041 0.284901 0.714934 O\n0.573099 0.284371 0.715041 O\n0.822948 0.283041 0.715948 O\n0.177052 0.283041 0.715948 O\n0.676959 0.284901 0.714934 O\n0.426901 0.284371 0.715041 O\n0.927885 0.289647 0.711370 O\n0.176635 0.214545 0.214888 O\n0.426552 0.215949 0.215978 O\n0.676599 0.216609 0.216073 O\n0.925662 0.222189 0.220602 O\n0.074338 0.222189 0.220602 O\n0.573448 0.215949 0.215978 O\n0.823365 0.214545 0.214888 O\n0.323401 0.216609 0.216073 O\n0.000000 0.077355 0.477480 O\n0.250028 0.080966 0.480598 O\n0.749972 0.080966 0.480598 O\n0.500000 0.081135 0.480673 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O",
"density": 5.5969868308329085,
"density_atomic": 0.08638260192755146,
"volume": 926.1124140147515,
"volume_molar": 6.9714741459752885,
"formula_full": "Ca8 Nd8 Mn16 O48",
"formula_reduced": "CaNdMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -658.38542659,
"energy_per_atom": -8.229817832375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -598.72142659,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.055000Z",
"spacegroup": 6
},
{
"id": "mp-18766",
"created_at": "2022-09-04T14:42:21.084470Z",
"structure_string": "Si2 Ni4 O8\n1.0\n0.000000 4.057429 4.057429\n4.057429 0.000000 4.057429\n4.057429 4.057429 0.000000\nSi Ni O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n0.368878 0.893365 0.368878 O\n0.881122 0.881122 0.356635 O\n0.881122 0.881122 0.881122 O\n0.356635 0.881122 0.881122 O\n0.368878 0.368878 0.368878 O\n0.893365 0.368878 0.368878 O\n0.881122 0.356635 0.881122 O\n0.368878 0.368878 0.893365 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Si",
"density": 5.20736399570448,
"density_atomic": 0.10479613198396479,
"volume": 133.5927169730099,
"volume_molar": 5.746529615159335,
"formula_full": "Si2 Ni4 O8",
"formula_reduced": "Si(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -102.77712334,
"energy_per_atom": -7.341223095714286,
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"energy_uncorrected": -87.11712334,
"band_gap": 3.576999999999999,
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"total_magnetization": 7.9900763,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.081000Z",
"spacegroup": 227
},
{
"id": "mp-773188",
"created_at": "2022-09-04T14:42:21.110932Z",
"structure_string": "Na12 Mn4 B4 S4 O28\n1.0\n0.019431 -0.000140 5.320061\n9.120027 0.000053 0.058408\n0.000083 13.900675 -0.000365\nNa Mn B S O\n12 4 4 4 28\ndirect\n0.745569 0.062925 0.124992 Na\n0.745577 0.062961 0.625008 Na\n0.254450 0.937063 0.374997 Na\n0.254456 0.937055 0.874996 Na\n0.243898 0.231810 0.495291 Na\n0.244059 0.231791 0.995300 Na\n0.243900 0.231819 0.254707 Na\n0.243998 0.231767 0.754702 Na\n0.756161 0.768178 0.245281 Na\n0.756002 0.768249 0.745298 Na\n0.756151 0.768209 0.004714 Na\n0.755972 0.768229 0.504707 Na\n0.765593 0.338830 0.875039 Mn\n0.234119 0.661107 0.624972 Mn\n0.765327 0.338972 0.374984 Mn\n0.234717 0.661127 0.124958 Mn\n0.735931 0.062987 0.374998 B\n0.736005 0.063010 0.875005 B\n0.264052 0.936975 0.125007 B\n0.264007 0.936995 0.625002 B\n0.708485 0.418610 0.124994 S\n0.708392 0.418631 0.625002 S\n0.291535 0.581358 0.375010 S\n0.291644 0.581374 0.874998 S\n0.286414 0.085982 0.125006 O\n0.286469 0.085994 0.625004 O\n0.713541 0.913980 0.374994 O\n0.713516 0.914013 0.875007 O\n0.968391 0.134828 0.375000 O\n0.968537 0.134784 0.875010 O\n0.031587 0.865128 0.125002 O\n0.031470 0.865233 0.624999 O\n0.524122 0.157472 0.374993 O\n0.524266 0.157515 0.875004 O\n0.475931 0.842542 0.125006 O\n0.475703 0.842479 0.625003 O\n0.429044 0.444910 0.125014 O\n0.428978 0.444928 0.625009 O\n0.570953 0.555056 0.374987 O\n0.571050 0.555099 0.874995 O\n0.162330 0.436720 0.375001 O\n0.162490 0.436718 0.875016 O\n0.837619 0.563277 0.125002 O\n0.837534 0.563296 0.624989 O\n0.780544 0.330843 0.038576 O\n0.780483 0.330873 0.538573 O\n0.780638 0.330836 0.211408 O\n0.780609 0.330834 0.711395 O\n0.219381 0.669147 0.288590 O\n0.219399 0.669176 0.788610 O\n0.219468 0.669156 0.461417 O\n0.219531 0.669143 0.961425 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Mn",
"B",
"S",
"O"
],
"chemical_system": "B-Mn-Na-O-S",
"density": 2.7455598569123403,
"density_atomic": 0.07710186392630063,
"volume": 674.4324631335145,
"volume_molar": 7.810629280968336,
"formula_full": "Na12 Mn4 B4 S4 O28",
"formula_reduced": "Na3MnBSO7",
"formula_anonymous": "ABCD3E7",
"energy": -350.79771672000004,
"energy_per_atom": -6.7461099369230775,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -324.88971672,
"band_gap": 2.1180000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.918000Z",
"spacegroup": 11
},
{
"id": "mp-560083",
"created_at": "2022-09-04T14:42:21.129818Z",
"structure_string": "Ca8 Mn24 O48\n1.0\n11.422695 0.000000 0.000000\n0.000000 8.720042 0.000000\n0.000000 5.870172 9.166328\nCa Mn O\n8 24 48\ndirect\n0.166516 0.554137 0.251298 Ca\n0.666516 0.445863 0.248702 Ca\n0.833484 0.445863 0.748702 Ca\n0.333484 0.554137 0.751298 Ca\n0.165603 0.942109 0.257267 Ca\n0.665603 0.057891 0.242733 Ca\n0.834397 0.057891 0.742733 Ca\n0.334397 0.942109 0.757267 Ca\n0.381786 0.455985 0.443860 Mn\n0.881786 0.544015 0.056140 Mn\n0.618214 0.544015 0.556140 Mn\n0.118214 0.455985 0.943860 Mn\n0.881981 0.869814 0.072500 Mn\n0.381981 0.130186 0.427500 Mn\n0.118019 0.130186 0.927500 Mn\n0.618019 0.869814 0.572500 Mn\n0.904971 0.470577 0.418398 Mn\n0.404971 0.529423 0.081602 Mn\n0.095029 0.529423 0.581602 Mn\n0.595029 0.470577 0.918398 Mn\n0.403056 0.859806 0.090675 Mn\n0.903056 0.140194 0.409325 Mn\n0.596944 0.140194 0.909325 Mn\n0.096944 0.859806 0.590675 Mn\n0.395896 0.795590 0.431072 Mn\n0.895896 0.204410 0.068928 Mn\n0.604104 0.204410 0.568928 Mn\n0.104104 0.795590 0.931072 Mn\n0.903851 0.805933 0.416994 Mn\n0.403851 0.194067 0.083006 Mn\n0.096149 0.194067 0.583006 Mn\n0.596149 0.805933 0.916994 Mn\n0.850888 0.605239 0.210106 O\n0.350888 0.394761 0.289894 O\n0.149112 0.394761 0.789894 O\n0.649112 0.605239 0.710106 O\n0.334998 0.710957 0.306853 O\n0.834998 0.289043 0.193147 O\n0.665002 0.289043 0.693147 O\n0.165002 0.710957 0.806853 O\n0.521854 0.670609 0.112564 O\n0.021854 0.329391 0.387436 O\n0.478146 0.329391 0.887436 O\n0.978146 0.670609 0.612564 O\n0.023382 0.662406 0.382133 O\n0.523382 0.337594 0.117867 O\n0.976618 0.337594 0.617867 O\n0.476618 0.662406 0.882133 O\n0.301243 0.728077 0.032385 O\n0.801243 0.271923 0.467615 O\n0.698757 0.271923 0.967615 O\n0.198757 0.728077 0.532385 O\n0.804338 0.597156 0.477348 O\n0.304338 0.402844 0.022652 O\n0.195662 0.402844 0.522652 O\n0.695662 0.597156 0.977348 O\n0.578187 0.459459 0.428641 O\n0.078187 0.540541 0.071359 O\n0.421813 0.540541 0.571359 O\n0.921813 0.459459 0.928641 O\n0.088934 0.868515 0.076117 O\n0.588934 0.131485 0.423883 O\n0.911066 0.131485 0.923883 O\n0.411066 0.868515 0.576117 O\n0.849384 0.947547 0.208314 O\n0.349384 0.052453 0.291686 O\n0.150616 0.052453 0.791686 O\n0.650616 0.947547 0.708314 O\n0.511520 0.002583 0.126503 O\n0.011520 0.997417 0.373497 O\n0.488480 0.997417 0.873497 O\n0.988480 0.002583 0.626503 O\n0.296230 0.064581 0.039150 O\n0.796230 0.935419 0.460850 O\n0.703770 0.935419 0.960850 O\n0.203770 0.064581 0.539150 O\n0.583313 0.802629 0.433220 O\n0.083313 0.197371 0.066780 O\n0.416687 0.197371 0.566780 O\n0.916687 0.802629 0.933220 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O",
"density": 4.3778630649922246,
"density_atomic": 0.08762084475734203,
"volume": 913.0247513768297,
"volume_molar": 6.87295446269409,
"formula_full": "Ca8 Mn24 O48",
"formula_reduced": "CaMn3O6",
"formula_anonymous": "AB3C6",
"energy": -655.56982125,
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"updated_at": "2021-11-28T01:35:45.808000Z",
"spacegroup": 14
},
{
"id": "mp-1175856",
"created_at": "2022-09-04T14:42:21.132497Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.017645 0.000000 0.000000\n0.515165 9.894769 0.000000\n0.504877 2.064912 9.753974\nLi Mn Co O\n9 2 5 16\ndirect\n0.004614 0.256758 0.124214 Li\n0.493778 0.743520 0.130129 Li\n0.496924 0.254559 0.372720 Li\n0.992910 0.749843 0.373404 Li\n0.007090 0.250157 0.626596 Li\n0.503076 0.745441 0.627280 Li\n0.506222 0.256480 0.869871 Li\n0.995386 0.743242 0.875786 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500318 0.001274 0.249796 Co\n0.001100 0.498584 0.241557 Co\n0.500000 0.500000 0.500000 Co\n0.499682 0.998726 0.750204 Co\n0.998900 0.501416 0.758443 Co\n0.529322 0.117041 0.067975 O\n0.005447 0.616046 0.084147 O\n0.030672 0.113863 0.315082 O\n0.530349 0.614355 0.320990 O\n0.530348 0.115965 0.568845 O\n0.991169 0.610440 0.573721 O\n0.032032 0.112530 0.814834 O\n0.515286 0.614446 0.808013 O\n0.484714 0.385554 0.191987 O\n0.967968 0.887470 0.185166 O\n0.008831 0.389560 0.426279 O\n0.469652 0.884035 0.431155 O\n0.469651 0.385645 0.679010 O\n0.969328 0.886137 0.684918 O\n0.994553 0.383954 0.915853 O\n0.470678 0.882959 0.932025 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.122236210999955,
"density_atomic": 0.10987390944637568,
"volume": 291.24293620968956,
"volume_molar": 5.48095611628266,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.12242831,
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"updated_at": "2021-11-28T01:35:43.335000Z",
"spacegroup": 2
},
{
"id": "mp-1175545",
"created_at": "2022-09-04T14:42:21.142819Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n6.432521 0.000000 0.000000\n-2.034170 -6.120422 0.000000\n-3.189580 0.725289 -7.156586\nLi Mn Co O\n9 2 5 16\ndirect\n0.878192 0.054420 0.317480 Li\n0.870577 0.560047 0.812324 Li\n0.125177 0.939337 0.678591 Li\n0.133310 0.444666 0.192874 Li\n0.382571 0.816421 0.075222 Li\n0.376543 0.310957 0.561945 Li\n0.614546 0.689544 0.432236 Li\n0.619919 0.185450 0.932675 Li\n0.251803 0.873714 0.375563 Li\n0.003407 0.001522 0.003757 Mn\n0.001632 0.504319 0.498630 Mn\n0.248729 0.373620 0.873805 Co\n0.495986 0.748643 0.742091 Co\n0.499733 0.246885 0.252966 Co\n0.758891 0.633264 0.134667 Co\n0.744653 0.121169 0.618257 Co\n0.706604 0.901078 0.035921 O\n0.703490 0.398659 0.537757 O\n0.938917 0.764624 0.414190 O\n0.958753 0.275810 0.910760 O\n0.186365 0.637517 0.760192 O\n0.184490 0.145795 0.252574 O\n0.455772 0.519478 0.155235 O\n0.464285 0.023853 0.665753 O\n0.042399 0.225217 0.590277 O\n0.037421 0.723839 0.082437 O\n0.294259 0.096820 0.961529 O\n0.296165 0.585372 0.471854 O\n0.559287 0.989298 0.338969 O\n0.539987 0.478825 0.842534 O\n0.810335 0.862290 0.736771 O\n0.815804 0.367551 0.240165 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.261081098822742,
"density_atomic": 0.11357467520817863,
"volume": 281.7529518913002,
"volume_molar": 5.302362299484119,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.18541694,
"energy_per_atom": -6.537044279375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:38.708000Z",
"spacegroup": 1
},
{
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