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{
"count": 146323,
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"results": [
{
"id": "mp-1003319",
"created_at": "2022-09-04T14:46:57.891096Z",
"structure_string": "Ca2 Mn16 O32\n1.0\n5.967125 0.000000 0.000000\n0.000000 9.798696 0.000000\n0.000000 9.741473 10.023332\nCa Mn O\n2 16 32\ndirect\n0.123852 0.083396 0.425021 Ca\n0.876148 0.083396 0.925021 Ca\n0.622966 0.476758 0.350447 Mn\n0.120908 0.493555 0.342983 Mn\n0.630611 0.822459 0.830514 Mn\n0.126843 0.822431 0.831378 Mn\n0.124176 0.187986 0.155372 Mn\n0.625484 0.187735 0.165254 Mn\n0.124774 0.523413 0.644843 Mn\n0.626554 0.528236 0.642738 Mn\n0.879092 0.493555 0.842983 Mn\n0.377034 0.476758 0.850447 Mn\n0.873157 0.822431 0.331378 Mn\n0.369389 0.822459 0.330514 Mn\n0.875824 0.187986 0.655372 Mn\n0.374516 0.187735 0.665254 Mn\n0.875226 0.523413 0.144843 Mn\n0.373446 0.528236 0.142738 Mn\n0.874618 0.383951 0.658495 O\n0.376233 0.391788 0.655227 O\n0.882977 0.292040 0.032738 O\n0.374014 0.287300 0.039478 O\n0.877438 0.720929 0.953396 O\n0.378321 0.722184 0.951886 O\n0.874242 0.625922 0.333950 O\n0.368289 0.622435 0.337073 O\n0.125382 0.383951 0.158495 O\n0.623767 0.391788 0.155227 O\n0.117023 0.292040 0.532738 O\n0.625986 0.287300 0.539478 O\n0.621679 0.722184 0.451886 O\n0.122562 0.720929 0.453396 O\n0.631711 0.622435 0.837073 O\n0.125758 0.625922 0.833950 O\n0.644718 0.356943 0.836679 O\n0.108366 0.353928 0.837787 O\n0.119194 0.950887 0.199851 O\n0.624782 0.954161 0.203455 O\n0.120959 0.655035 0.146013 O\n0.626870 0.644447 0.154847 O\n0.651584 0.054831 0.797786 O\n0.112028 0.061156 0.792899 O\n0.891634 0.353928 0.337787 O\n0.355282 0.356943 0.336679 O\n0.880806 0.950887 0.699851 O\n0.375218 0.954161 0.703455 O\n0.879041 0.655035 0.646013 O\n0.373130 0.644447 0.654847 O\n0.887972 0.061156 0.292899 O\n0.348416 0.054831 0.297786 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.168302182397825,
"density_atomic": 0.08531481807894042,
"volume": 586.0646617535515,
"volume_molar": 7.0587277750833515,
"formula_full": "Ca2 Mn16 O32",
"formula_reduced": "CaMn8O16",
"formula_anonymous": "AB8C16",
"energy": -408.86539954,
"energy_per_atom": -8.1773079908,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -360.19339954,
"band_gap": 0.1160999999999998,
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"total_magnetization": 52.0027291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.065000Z",
"spacegroup": 7
},
{
"id": "mp-1199062",
"created_at": "2022-09-04T14:41:51.002735Z",
"structure_string": "Rb12 Yb4 N24\n1.0\n11.232166 0.000000 0.000000\n0.000000 8.151014 0.000000\n0.000000 7.231938 11.944017\nRb Yb N\n12 4 24\ndirect\n0.589205 0.084010 0.335475 Rb\n0.910795 0.084010 0.835475 Rb\n0.410795 0.915990 0.664525 Rb\n0.089205 0.915990 0.164525 Rb\n0.085536 0.257711 0.496261 Rb\n0.414464 0.257711 0.996261 Rb\n0.914464 0.742289 0.503739 Rb\n0.585536 0.742289 0.003739 Rb\n0.930414 0.420787 0.167495 Rb\n0.569586 0.420787 0.667495 Rb\n0.069586 0.579213 0.832505 Rb\n0.430414 0.579213 0.332505 Rb\n0.752691 0.766679 0.244662 Yb\n0.747309 0.766679 0.744662 Yb\n0.247309 0.233321 0.755338 Yb\n0.252691 0.233321 0.255338 Yb\n0.343517 0.190147 0.418816 N\n0.156483 0.190147 0.918816 N\n0.656483 0.809853 0.581184 N\n0.843517 0.809853 0.081184 N\n0.927423 0.603979 0.336571 N\n0.572577 0.603979 0.836571 N\n0.072577 0.396021 0.663429 N\n0.427423 0.396021 0.163429 N\n0.191470 0.502575 0.264915 N\n0.308530 0.502575 0.764915 N\n0.808530 0.497425 0.735085 N\n0.691470 0.497425 0.235085 N\n0.661902 0.663913 0.426258 N\n0.838098 0.663913 0.926258 N\n0.338098 0.336087 0.573742 N\n0.161902 0.336087 0.073742 N\n0.067396 0.070392 0.333383 N\n0.432604 0.070392 0.833383 N\n0.932604 0.929608 0.666617 N\n0.567396 0.929608 0.166617 N\n0.861920 0.005804 0.258870 N\n0.638080 0.005804 0.758870 N\n0.138080 0.994196 0.741130 N\n0.361920 0.994196 0.241130 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"Yb",
"N"
],
"chemical_system": "N-Rb-Yb",
"density": 3.1189621250446162,
"density_atomic": 0.036579218788328094,
"volume": 1093.5170658363932,
"volume_molar": 16.463284234822368,
"formula_full": "Rb12 Yb4 N24",
"formula_reduced": "Rb3YbN6",
"formula_anonymous": "AB3C6",
"energy": -158.24440306999998,
"energy_per_atom": -3.9561100767499995,
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"energy_uncorrected": -149.58040307,
"band_gap": 0.0537999999999999,
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"updated_at": "2021-11-28T01:35:39.088000Z",
"spacegroup": 14
},
{
"id": "mp-1228782",
"created_at": "2022-09-04T14:45:26.791321Z",
"structure_string": "Ba2 Mn16 O32\n1.0\n5.944279 0.000000 0.000000\n0.000000 9.967535 0.000000\n0.000000 9.850340 9.978354\nBa Mn O\n2 16 32\ndirect\n0.871494 0.500000 0.750000 Ba\n0.128506 0.500000 0.250000 Ba\n0.374226 0.316139 0.083877 Mn\n0.625774 0.683861 0.916123 Mn\n0.374226 0.683861 0.416123 Mn\n0.625774 0.316139 0.583877 Mn\n0.124029 0.013468 0.402013 Mn\n0.875971 0.986532 0.597987 Mn\n0.124029 0.986532 0.097987 Mn\n0.875971 0.013468 0.902013 Mn\n0.624727 0.021096 0.397987 Mn\n0.375273 0.978904 0.602013 Mn\n0.624727 0.978904 0.102013 Mn\n0.375273 0.021096 0.897987 Mn\n0.874453 0.315923 0.086978 Mn\n0.125547 0.684077 0.913022 Mn\n0.874453 0.684077 0.413022 Mn\n0.125547 0.315923 0.586978 Mn\n0.125135 0.219282 0.207756 O\n0.874865 0.780718 0.792244 O\n0.125135 0.780718 0.292244 O\n0.874865 0.219282 0.707756 O\n0.120574 0.447005 0.954204 O\n0.879426 0.552995 0.045796 O\n0.120574 0.552995 0.545796 O\n0.879426 0.447005 0.454204 O\n0.370712 0.555660 0.044248 O\n0.629288 0.444340 0.955752 O\n0.370712 0.444340 0.455752 O\n0.629288 0.555660 0.544248 O\n0.875903 0.119610 0.089459 O\n0.124097 0.880390 0.910541 O\n0.875903 0.880390 0.410541 O\n0.124097 0.119610 0.589459 O\n0.884779 0.147601 0.406139 O\n0.115221 0.852399 0.593861 O\n0.884779 0.852399 0.093861 O\n0.115221 0.147601 0.906139 O\n0.372551 0.883905 0.408237 O\n0.627449 0.116095 0.591763 O\n0.372551 0.116095 0.091763 O\n0.627449 0.883905 0.908237 O\n0.631676 0.859514 0.590945 O\n0.368324 0.140486 0.409055 O\n0.631676 0.140486 0.909055 O\n0.368324 0.859514 0.090945 O\n0.624482 0.215599 0.206522 O\n0.375518 0.784401 0.793478 O\n0.624482 0.784401 0.293478 O\n0.375518 0.215599 0.706522 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 4.678270132848065,
"density_atomic": 0.08457152123117859,
"volume": 591.2155684574199,
"volume_molar": 7.120766745507996,
"formula_full": "Ba2 Mn16 O32",
"formula_reduced": "BaMn8O16",
"formula_anonymous": "AB8C16",
"energy": -410.66842634,
"energy_per_atom": -8.2133685268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.99642634,
"band_gap": 0.7728999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.002417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.847000Z",
"spacegroup": 13
},
{
"id": "mp-771261",
"created_at": "2022-09-04T14:45:17.137029Z",
"structure_string": "Mn12 Fe4 O32\n1.0\n5.876744 5.867922 0.000000\n-5.876744 5.867922 0.000000\n0.000000 0.008878 8.311550\nMn Fe O\n12 4 32\ndirect\n0.128239 0.125261 0.752639 Mn\n0.125286 0.376259 0.996903 Mn\n0.124485 0.627183 0.246696 Mn\n0.878495 0.377048 0.749023 Mn\n0.873255 0.623064 0.498702 Mn\n0.874739 0.871761 0.247361 Mn\n0.625923 0.374077 0.500000 Mn\n0.622952 0.121505 0.250977 Mn\n0.623741 0.874714 0.003097 Mn\n0.376936 0.126745 0.501298 Mn\n0.372817 0.875515 0.753304 Mn\n0.372420 0.627580 0.000000 Mn\n0.125174 0.874826 0.500000 Fe\n0.875503 0.124497 0.000000 Fe\n0.623816 0.625748 0.751501 Fe\n0.374252 0.376184 0.248499 Fe\n0.141284 0.106403 0.516536 O\n0.142674 0.893334 0.744578 O\n0.138786 0.610590 0.015122 O\n0.117225 0.144313 0.983525 O\n0.143811 0.390400 0.233802 O\n0.110460 0.360588 0.763581 O\n0.109505 0.644039 0.482855 O\n0.106666 0.857326 0.255422 O\n0.891550 0.140226 0.769581 O\n0.893726 0.366325 0.981919 O\n0.889746 0.638367 0.264688 O\n0.866967 0.608345 0.730035 O\n0.893597 0.858716 0.483464 O\n0.860250 0.388447 0.514333 O\n0.859774 0.108450 0.230419 O\n0.855687 0.882775 0.016475 O\n0.642479 0.392689 0.734157 O\n0.643132 0.606936 0.508603 O\n0.639412 0.889540 0.236419 O\n0.607311 0.357521 0.265843 O\n0.633675 0.106274 0.018081 O\n0.611553 0.139750 0.485667 O\n0.609600 0.856189 0.766198 O\n0.604964 0.641505 0.991864 O\n0.393064 0.356868 0.491397 O\n0.391655 0.133033 0.269965 O\n0.389410 0.861214 0.984878 O\n0.355961 0.890495 0.517145 O\n0.382725 0.643468 0.768885 O\n0.361633 0.110254 0.735312 O\n0.358495 0.395036 0.008136 O\n0.356532 0.617275 0.231115 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.039903913294921,
"density_atomic": 0.08373521022583374,
"volume": 573.2355585009468,
"volume_molar": 7.191885879020659,
"formula_full": "Mn12 Fe4 O32",
"formula_reduced": "Mn3FeO8",
"formula_anonymous": "AB3C8",
"energy": -379.4126702,
"energy_per_atom": -7.904430629166666,
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"updated_at": "2021-11-28T01:36:59.952000Z",
"spacegroup": 5
},
{
"id": "mp-1193935",
"created_at": "2022-09-04T14:41:01.206881Z",
"structure_string": "Eu8 Bi4 S16\n1.0\n4.066513 0.000000 0.000000\n0.000000 11.591242 0.000000\n0.000000 0.000000 14.646141\nEu Bi S\n8 4 16\ndirect\n0.250000 0.771863 0.154689 Eu\n0.250000 0.271863 0.345311 Eu\n0.750000 0.228137 0.845311 Eu\n0.750000 0.728137 0.654689 Eu\n0.250000 0.610576 0.402502 Eu\n0.250000 0.110576 0.097498 Eu\n0.750000 0.389424 0.597498 Eu\n0.750000 0.889424 0.902502 Eu\n0.250000 0.563626 0.891930 Bi\n0.250000 0.063626 0.608070 Bi\n0.750000 0.436374 0.108070 Bi\n0.750000 0.936374 0.391930 Bi\n0.250000 0.515395 0.212284 S\n0.250000 0.015395 0.287716 S\n0.750000 0.484605 0.787716 S\n0.750000 0.984605 0.712284 S\n0.250000 0.762371 0.799326 S\n0.250000 0.262371 0.700674 S\n0.750000 0.237629 0.200674 S\n0.750000 0.737629 0.299326 S\n0.250000 0.561306 0.595034 S\n0.250000 0.061306 0.904966 S\n0.750000 0.438694 0.404966 S\n0.750000 0.938694 0.095034 S\n0.250000 0.828063 0.516686 S\n0.250000 0.328063 0.983314 S\n0.750000 0.171937 0.483314 S\n0.750000 0.671937 0.016686 S\n",
"nsites": 28,
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"elements": [
"Eu",
"Bi",
"S"
],
"chemical_system": "Bi-Eu-S",
"density": 6.168873291049146,
"density_atomic": 0.040558574489164494,
"volume": 690.3595689113876,
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"formula_full": "Eu8 Bi4 S16",
"formula_reduced": "Eu2BiS4",
"formula_anonymous": "AB2C4",
"energy": -210.75175519,
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"updated_at": "2021-11-28T01:35:08.076000Z",
"spacegroup": 62
},
{
"id": "mp-1180876",
"created_at": "2022-09-04T14:46:08.534585Z",
"structure_string": "Mn12 O16\n1.0\n11.499337 0.000000 0.000000\n0.000000 2.884427 0.000000\n0.000000 0.153205 14.950160\nMn O\n12 16\ndirect\n0.864588 0.901236 0.795159 Mn\n0.638847 0.907681 0.697849 Mn\n0.378817 0.463821 0.779003 Mn\n0.878817 0.536179 0.220997 Mn\n0.138847 0.092319 0.302151 Mn\n0.364588 0.098764 0.204841 Mn\n0.132668 0.477154 0.724959 Mn\n0.632668 0.522846 0.275041 Mn\n0.117440 0.032583 0.502426 Mn\n0.868198 0.007227 0.000114 Mn\n0.617440 0.967417 0.497574 Mn\n0.368198 0.992773 0.999886 Mn\n0.882569 0.507398 0.911906 O\n0.524461 0.022173 0.257058 O\n0.606075 0.457118 0.587430 O\n0.024461 0.977827 0.742942 O\n0.382569 0.492602 0.088094 O\n0.488445 0.962462 0.767538 O\n0.988445 0.037538 0.232462 O\n0.106075 0.542882 0.412570 O\n0.351480 0.495130 0.917682 O\n0.851480 0.504870 0.082318 O\n0.634506 0.474435 0.415856 O\n0.134506 0.525565 0.584144 O\n0.257032 0.974496 0.747548 O\n0.254872 0.601162 0.256242 O\n0.757032 0.025504 0.252452 O\n0.754872 0.398838 0.743758 O\n",
"nsites": 28,
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"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 3.0648497495858753,
"density_atomic": 0.05646506559047181,
"volume": 495.8818290069401,
"volume_molar": 10.665250623593016,
"formula_full": "Mn12 O16",
"formula_reduced": "Mn3O4",
"formula_anonymous": "A3B4",
"energy": -241.31269897,
"energy_per_atom": -8.6183106775,
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"updated_at": "2021-11-28T01:37:25.206000Z",
"spacegroup": 4
},
{
"id": "mp-1173239",
"created_at": "2022-09-04T14:43:41.424181Z",
"structure_string": "Sr6 La14 Mn18 Fe2 O60\n1.0\n4.826911 -0.006893 2.714202\n1.584279 4.559515 2.714202\n-0.118154 -0.083902 55.424151\nSr La Mn Fe O\n6 14 18 2 60\ndirect\n0.245889 0.247701 0.026376 Sr\n0.248348 0.249549 0.125561 Sr\n0.247191 0.248291 0.225653 Sr\n0.251709 0.252809 0.324347 Sr\n0.250451 0.251652 0.424439 Sr\n0.252299 0.254111 0.523624 Sr\n0.745946 0.747653 0.076175 La\n0.748487 0.749594 0.175756 La\n0.748742 0.751258 0.275000 La\n0.750406 0.751513 0.374244 La\n0.257746 0.253352 0.623087 La\n0.752347 0.754054 0.473825 La\n0.250932 0.250950 0.724644 La\n0.756558 0.756129 0.572395 La\n0.249050 0.249068 0.825356 La\n0.751978 0.752088 0.674145 La\n0.246648 0.242254 0.926913 La\n0.749605 0.750395 0.775000 La\n0.747912 0.748022 0.875855 La\n0.743871 0.743442 0.977605 La\n-0.000737 0.994288 0.000945 Mn\n0.999186 -0.000559 0.100222 Mn\n0.997517 0.001487 0.200024 Mn\n0.498583 0.498755 0.050604 Mn\n0.497680 0.500722 0.150284 Mn\n0.999278 0.002320 0.399716 Mn\n0.001245 0.001417 0.499396 Mn\n0.498513 0.502483 0.349976 Mn\n0.000350 0.004064 0.599301 Mn\n0.500559 0.500814 0.449778 Mn\n-0.000030 0.001734 0.699739 Mn\n0.505712 0.500737 0.549055 Mn\n0.999370 -0.000055 0.800057 Mn\n0.502460 0.500085 0.649598 Mn\n0.500055 0.500630 0.749943 Mn\n0.999915 0.997540 0.900402 Mn\n0.498266 0.500030 0.850261 Mn\n0.495936 0.499650 0.950699 Mn\n0.001262 0.000086 0.299751 Fe\n0.499914 0.498738 0.250249 Fe\n0.187808 0.751748 0.030970 O\n0.310194 0.190465 0.074618 O\n0.251861 0.704635 0.079456 O\n0.747740 0.311669 0.018978 O\n0.194249 0.746555 0.131205 O\n0.701213 0.800097 0.024025 O\n0.310913 0.186346 0.175066 O\n0.795826 0.251730 0.070433 O\n0.246991 0.701709 0.180130 O\n0.747934 0.309471 0.119375 O\n0.187380 0.755788 0.230156 O\n0.702455 0.792773 0.124774 O\n0.314320 0.185680 0.275000 O\n0.798591 0.249388 0.170231 O\n0.247350 0.705507 0.279308 O\n0.756316 0.305066 0.218500 O\n0.194934 0.743684 0.331500 O\n0.709328 0.801013 0.223968 O\n0.313654 0.189087 0.374934 O\n0.794493 0.252650 0.270692 O\n0.250612 0.701409 0.379769 O\n0.744212 0.312620 0.319844 O\n0.190529 0.752066 0.430625 O\n0.698987 0.790672 0.326032 O\n0.309535 0.189806 0.475382 O\n0.798291 0.253009 0.369870 O\n0.248270 0.704174 0.479567 O\n0.753445 0.305751 0.418795 O\n0.188331 0.752260 0.531022 O\n0.707227 0.797545 0.425226 O\n0.313096 0.188261 0.576155 O\n0.795365 0.248139 0.470544 O\n0.250885 0.686995 0.581045 O\n0.748252 0.312192 0.519030 O\n0.185047 0.747842 0.631761 O\n0.699903 0.798787 0.525975 O\n0.319044 0.183037 0.675210 O\n0.794333 0.250272 0.570366 O\n0.249189 0.682021 0.681957 O\n0.751800 0.315468 0.618367 O\n0.182719 0.748463 0.732068 O\n0.685327 0.813693 0.625902 O\n0.319064 0.180936 0.775000 O\n0.816279 0.252461 0.667876 O\n0.247942 0.682161 0.782200 O\n0.751582 0.316999 0.717902 O\n0.183001 0.748418 0.832098 O\n0.681897 0.818190 0.725169 O\n0.316963 0.180956 0.874790 O\n0.817839 0.252058 0.767800 O\n0.247539 0.683721 0.882124 O\n0.751537 0.317281 0.817932 O\n0.184532 0.748200 0.931633 O\n0.681810 0.818103 0.824831 O\n0.311739 0.186904 0.973845 O\n0.817979 0.250811 0.868043 O\n0.249728 0.705667 0.979634 O\n0.752158 0.314953 0.918239 O\n0.686307 0.814673 0.924098 O\n0.813005 0.249115 0.968955 O\n",
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"formula_full": "Sr6 La14 Mn18 Fe2 O60",
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{
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"structure_string": "Na4 Fe12 Si12 O40\n1.0\n-9.052032 0.000000 0.000000\n4.008014 8.965825 0.000000\n-1.177348 -4.293910 -9.467031\nNa Fe Si O\n4 12 12 40\ndirect\n0.388242 0.634102 0.422337 Na\n0.369449 0.613034 0.951757 Na\n0.611758 0.365898 0.577663 Na\n0.630551 0.386966 0.048243 Na\n0.848199 0.180732 0.948512 Fe\n0.181002 0.852269 0.532508 Fe\n0.151801 0.819268 0.051488 Fe\n0.735974 0.262762 0.256570 Fe\n0.818998 0.147731 0.467492 Fe\n0.058357 0.934485 0.841104 Fe\n0.066475 0.941545 0.346340 Fe\n0.933525 0.058455 0.653660 Fe\n0.500000 0.000000 0.000000 Fe\n0.264026 0.737238 0.743430 Fe\n0.000000 0.500000 0.500000 Fe\n0.941643 0.065515 0.158896 Fe\n0.551205 0.053512 0.703309 Si\n0.776951 0.662995 0.938236 Si\n0.448795 0.946488 0.296691 Si\n0.657774 0.767189 0.751042 Si\n0.328806 0.234005 0.758072 Si\n0.953634 0.443730 0.794923 Si\n0.342226 0.232811 0.248958 Si\n0.760091 0.662608 0.452261 Si\n0.239909 0.337392 0.547739 Si\n0.223049 0.337005 0.061764 Si\n0.046366 0.556270 0.205077 Si\n0.671194 0.765995 0.241928 Si\n0.723243 0.068375 0.081748 O\n0.627024 0.679005 0.576393 O\n0.372976 0.320995 0.423607 O\n0.176051 0.067594 0.208078 O\n0.063069 0.167316 0.014059 O\n0.333449 0.361256 0.690127 O\n0.870321 0.398812 0.147296 O\n0.074391 0.170265 0.507509 O\n0.604064 0.124832 0.364169 O\n0.835414 0.931510 0.285722 O\n0.112288 0.604122 0.365705 O\n0.070573 0.724702 0.657965 O\n0.957962 0.287681 0.812398 O\n0.823949 0.932406 0.791922 O\n0.396228 0.882687 0.128280 O\n0.929427 0.275298 0.342035 O\n0.276757 0.931625 0.918252 O\n0.320643 0.367019 0.201247 O\n0.508723 0.803090 0.294737 O\n0.814895 0.501370 0.899893 O\n0.887712 0.395878 0.634295 O\n0.936931 0.832684 0.985941 O\n0.297738 0.951067 0.396745 O\n0.042038 0.712319 0.187602 O\n0.649869 0.661054 0.066877 O\n0.603772 0.117313 0.871720 O\n0.350131 0.338946 0.933123 O\n0.492203 0.783340 0.825300 O\n0.781625 0.495530 0.429017 O\n0.925609 0.829735 0.492491 O\n0.666551 0.638744 0.309873 O\n0.395936 0.875168 0.635831 O\n0.507797 0.216660 0.174700 O\n0.164586 0.068490 0.714278 O\n0.702262 0.048933 0.603255 O\n0.185105 0.498630 0.100107 O\n0.491277 0.196910 0.705263 O\n0.218375 0.504470 0.570983 O\n0.129679 0.601188 0.852704 O\n0.679357 0.632981 0.798753 O\n",
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{
"id": "mp-1003636",
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"structure_string": "Na4 Mn16 O32\n1.0\n5.950225 0.000000 0.000000\n0.000000 9.795181 0.000000\n0.000000 9.544588 10.163114\nNa Mn O\n4 16 32\ndirect\n0.631239 0.600742 0.162802 Na\n0.868761 0.600742 0.662802 Na\n0.131239 0.399258 0.337198 Na\n0.368761 0.399258 0.837198 Na\n0.623662 0.982339 0.100918 Mn\n0.125853 0.972902 0.104548 Mn\n0.625671 0.316239 0.586674 Mn\n0.125368 0.316727 0.590247 Mn\n0.125671 0.683761 0.913326 Mn\n0.625368 0.683273 0.909753 Mn\n0.123662 0.017661 0.399082 Mn\n0.625853 0.027098 0.395452 Mn\n0.876338 0.982339 0.600918 Mn\n0.374147 0.972902 0.604548 Mn\n0.874329 0.316239 0.086674 Mn\n0.374632 0.316727 0.090247 Mn\n0.874632 0.683273 0.409753 Mn\n0.374329 0.683761 0.413326 Mn\n0.874147 0.027098 0.895452 Mn\n0.376338 0.017661 0.899082 Mn\n0.875960 0.887224 0.402446 O\n0.372569 0.892358 0.398937 O\n0.876251 0.774280 0.791301 O\n0.374076 0.769958 0.792805 O\n0.874076 0.230042 0.707195 O\n0.376251 0.225720 0.708699 O\n0.872569 0.107642 0.101063 O\n0.375960 0.112776 0.097554 O\n0.127431 0.892358 0.898937 O\n0.624040 0.887224 0.902446 O\n0.125924 0.769958 0.292805 O\n0.623749 0.774280 0.291301 O\n0.625924 0.230042 0.207195 O\n0.123749 0.225720 0.208699 O\n0.627431 0.107642 0.601063 O\n0.124040 0.112776 0.597554 O\n0.634347 0.859242 0.587307 O\n0.113777 0.851779 0.590405 O\n0.128001 0.436099 0.961173 O\n0.621295 0.438104 0.958885 O\n0.134347 0.140758 0.912693 O\n0.613777 0.148221 0.909595 O\n0.628001 0.563901 0.538827 O\n0.121295 0.561896 0.541115 O\n0.865653 0.859242 0.087307 O\n0.386223 0.851779 0.090405 O\n0.878705 0.438104 0.458885 O\n0.371999 0.436099 0.461173 O\n0.886223 0.148221 0.409595 O\n0.365653 0.140758 0.412693 O\n0.871999 0.563901 0.038827 O\n0.378705 0.561896 0.041115 O\n",
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{
"id": "mp-780408",
"created_at": "2022-09-04T14:39:19.740011Z",
"structure_string": "Li12 Mn8 Cr8 O32\n1.0\n6.009390 0.000000 0.000000\n-0.131765 10.224346 0.000000\n-0.043080 -3.224244 9.740238\nLi Mn Cr O\n12 8 8 32\ndirect\n0.751773 0.001381 0.756426 Li\n0.751101 0.493218 0.244779 Li\n0.010447 0.256858 0.250749 Li\n0.989553 0.743142 0.749251 Li\n0.256009 0.753421 0.005654 Li\n0.248227 0.998619 0.243574 Li\n0.252490 0.251472 0.497411 Li\n0.248899 0.506782 0.755221 Li\n0.497378 0.249511 0.753763 Li\n0.502622 0.750489 0.246237 Li\n0.743991 0.246579 0.994346 Li\n0.747510 0.748528 0.502589 Li\n0.749975 0.250259 0.499089 Mn\n0.754226 0.749611 0.998022 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.250025 0.749741 0.500911 Mn\n0.245774 0.250389 0.001978 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.250483 0.998193 0.751288 Cr\n0.252755 0.505824 0.251047 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.749517 0.001807 0.248712 Cr\n0.747245 0.494176 0.748953 Cr\n0.753012 0.378373 0.392866 O\n0.771075 0.869466 0.886241 O\n0.742838 0.615555 0.102660 O\n0.980263 0.124729 0.383897 O\n0.977150 0.882825 0.123954 O\n0.022850 0.117175 0.876046 O\n0.972190 0.373836 0.614705 O\n0.019737 0.875271 0.616103 O\n0.992519 0.605143 0.870947 O\n0.007481 0.394857 0.129053 O\n0.027810 0.626164 0.385295 O\n0.228925 0.130534 0.113759 O\n0.247737 0.882171 0.394930 O\n0.257162 0.384445 0.897340 O\n0.252359 0.893227 0.889300 O\n0.246983 0.104483 0.611726 O\n0.244304 0.394290 0.383465 O\n0.246988 0.621627 0.607134 O\n0.284163 0.615798 0.118546 O\n0.492848 0.112152 0.871178 O\n0.472528 0.875915 0.615270 O\n0.527472 0.124085 0.384730 O\n0.507152 0.887848 0.128822 O\n0.481648 0.388359 0.120584 O\n0.479576 0.630103 0.385039 O\n0.520424 0.369897 0.614961 O\n0.518352 0.611641 0.879416 O\n0.753017 0.895517 0.388274 O\n0.747641 0.106773 0.110700 O\n0.752263 0.117829 0.605070 O\n0.715837 0.384202 0.881454 O\n0.755696 0.605710 0.616535 O\n",
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{
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"structure_string": "Mn12 O16\n1.0\n2.998056 0.000000 0.000000\n0.000000 14.630482 0.000000\n0.000000 0.000000 10.467133\nMn O\n12 16\ndirect\n0.250529 0.971064 0.117113 Mn\n0.822424 0.250000 0.767144 Mn\n0.250529 0.028936 0.382887 Mn\n0.749471 0.971064 0.617113 Mn\n0.250529 0.528936 0.117113 Mn\n0.749471 0.471064 0.882887 Mn\n0.749471 0.028936 0.882887 Mn\n0.749471 0.528936 0.617113 Mn\n0.177576 0.750000 0.232856 Mn\n0.250529 0.471064 0.382887 Mn\n0.177576 0.250000 0.267144 Mn\n0.822424 0.750000 0.732856 Mn\n0.750727 0.919276 0.025037 O\n0.750727 0.419276 0.474963 O\n0.248579 0.000000 0.750000 O\n0.248579 0.500000 0.750000 O\n0.750727 0.080724 0.474963 O\n0.323025 0.750000 0.830814 O\n0.676975 0.750000 0.330814 O\n0.249273 0.080724 0.974963 O\n0.249273 0.580724 0.525037 O\n0.249273 0.919276 0.525037 O\n0.750727 0.580724 0.025037 O\n0.676975 0.250000 0.169186 O\n0.249273 0.419276 0.974963 O\n0.323025 0.250000 0.669186 O\n0.751421 0.500000 0.250000 O\n0.751421 0.000000 0.250000 O\n",
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{
"id": "mp-22223",
"created_at": "2022-09-04T14:39:25.534709Z",
"structure_string": "Fe12 B4 O20\n1.0\n3.104143 0.000000 0.000000\n0.000000 9.639287 0.000000\n0.000000 0.000000 12.495278\nFe B O\n12 4 20\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.744174 0.386293 Fe\n0.000000 0.001304 0.724568 Fe\n0.000000 0.998696 0.275432 Fe\n0.000000 0.498696 0.224568 Fe\n0.500000 0.755826 0.886293 Fe\n0.000000 0.501304 0.775432 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.255826 0.613707 Fe\n0.500000 0.244174 0.113707 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.733760 0.637979 B\n0.500000 0.766240 0.137979 B\n0.500000 0.233760 0.862021 B\n0.500000 0.266240 0.362021 B\n0.500000 0.659363 0.542009 O\n0.500000 0.377088 0.861152 O\n0.000000 0.112333 0.140559 O\n0.000000 0.118059 0.582675 O\n0.500000 0.338545 0.265451 O\n0.500000 0.622912 0.138848 O\n0.000000 0.381941 0.082675 O\n0.000000 0.612333 0.359441 O\n0.000000 0.887667 0.859441 O\n0.000000 0.618059 0.917325 O\n0.000000 0.881941 0.417325 O\n0.500000 0.838545 0.234549 O\n0.500000 0.340637 0.457991 O\n0.500000 0.661455 0.734549 O\n0.500000 0.159363 0.957991 O\n0.500000 0.840637 0.042009 O\n0.000000 0.387667 0.640559 O\n0.500000 0.122912 0.361152 O\n0.500000 0.161455 0.765451 O\n0.500000 0.877088 0.638848 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-O",
"density": 4.589583053871022,
"density_atomic": 0.09628750796695128,
"volume": 373.8802754388063,
"volume_molar": 6.254332350222396,
"formula_full": "Fe12 B4 O20",
"formula_reduced": "Fe3BO5",
"formula_anonymous": "AB3C5",
"energy": -298.09467627000004,
"energy_per_atom": -8.280407674166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.28267627,
"band_gap": 0.8723999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0003276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.279000Z",
"spacegroup": 55
}
]
}