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{
"count": 146323,
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"results": [
{
"id": "mp-3282",
"created_at": "2022-09-04T14:41:07.858654Z",
"structure_string": "Tb12 Fe20 O48\n1.0\n6.249546 -8.835272 0.000000\n6.249546 8.835272 0.000000\n-6.241288 0.000000 8.841108\nTb Fe O\n12 20 48\ndirect\n0.624359 0.749492 0.875696 Tb\n0.749492 0.875696 0.624359 Tb\n0.875696 0.624359 0.749492 Tb\n0.375641 0.250508 0.124304 Tb\n0.250508 0.124304 0.375641 Tb\n0.124304 0.375641 0.250508 Tb\n0.123014 0.749692 0.376924 Tb\n0.749692 0.376924 0.123014 Tb\n0.376924 0.123014 0.749692 Tb\n0.876986 0.250308 0.623076 Tb\n0.250308 0.623076 0.876986 Tb\n0.623076 0.876986 0.250308 Tb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.374477 0.752738 0.626677 Fe\n0.752738 0.626677 0.374477 Fe\n0.626677 0.374477 0.752738 Fe\n0.625523 0.247262 0.373323 Fe\n0.247262 0.373323 0.625523 Fe\n0.373323 0.625523 0.247262 Fe\n0.126971 0.249293 0.872832 Fe\n0.249293 0.872832 0.126971 Fe\n0.872832 0.126971 0.249293 Fe\n0.873029 0.750707 0.127168 Fe\n0.750707 0.127168 0.873029 Fe\n0.127168 0.873029 0.750707 Fe\n0.793935 0.972497 0.876785 O\n0.972497 0.876785 0.793935 O\n0.876785 0.793935 0.972497 O\n0.206065 0.027503 0.123215 O\n0.027503 0.123215 0.206065 O\n0.123215 0.206065 0.027503 O\n0.417891 0.797326 0.826607 O\n0.797326 0.826607 0.417891 O\n0.826607 0.417891 0.797326 O\n0.582109 0.202674 0.173393 O\n0.202674 0.173393 0.582109 O\n0.173393 0.582109 0.202674 O\n0.871428 0.085386 0.403619 O\n0.085386 0.403619 0.871428 O\n0.403619 0.871428 0.085386 O\n0.128572 0.914614 0.596381 O\n0.914614 0.596381 0.128572 O\n0.596381 0.128572 0.914614 O\n0.090915 0.672253 0.970595 O\n0.672253 0.970595 0.090915 O\n0.970595 0.090915 0.672253 O\n0.909085 0.327747 0.029405 O\n0.327747 0.029405 0.909085 O\n0.029405 0.909085 0.327747 O\n0.626234 0.529769 0.707965 O\n0.529769 0.707965 0.626234 O\n0.707965 0.626234 0.529769 O\n0.373766 0.470231 0.292035 O\n0.470231 0.292035 0.373766 O\n0.292035 0.373766 0.470231 O\n0.672933 0.704922 0.081456 O\n0.704922 0.081456 0.672933 O\n0.081456 0.672933 0.704922 O\n0.327067 0.295078 0.918544 O\n0.295078 0.918544 0.327067 O\n0.918544 0.327067 0.295078 O\n0.093177 0.419775 0.621376 O\n0.419775 0.621376 0.093177 O\n0.621376 0.093177 0.419775 O\n0.906823 0.580225 0.378624 O\n0.580225 0.378624 0.906823 O\n0.378624 0.906823 0.580225 O\n0.528724 0.824883 0.404828 O\n0.824883 0.404828 0.528724 O\n0.404828 0.528724 0.824883 O\n0.471276 0.175117 0.595172 O\n0.175117 0.595172 0.471276 O\n0.595172 0.471276 0.175117 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Tb",
"density": 6.449254629464114,
"density_atomic": 0.08193791381481269,
"volume": 976.348997373883,
"volume_molar": 7.349638866337992,
"formula_full": "Tb12 Fe20 O48",
"formula_reduced": "Tb3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -665.44021747,
"energy_per_atom": -8.318002718375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.34421747,
"band_gap": 1.6714000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 100.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.577000Z",
"spacegroup": 148
},
{
"id": "mp-759206",
"created_at": "2022-09-04T14:42:28.497519Z",
"structure_string": "Li2 Mn20 P14 O56\n1.0\n12.065247 -5.124352 0.000000\n12.065247 5.124352 0.000000\n9.888832 0.000000 8.604660\nLi Mn P O\n2 20 14 56\ndirect\n0.815884 0.815884 0.815884 Li\n0.315884 0.315884 0.315884 Li\n0.934078 0.341955 0.925985 Mn\n0.934353 0.555347 0.526971 Mn\n0.555347 0.526971 0.934353 Mn\n0.997452 0.997452 0.997452 Mn\n0.925985 0.934078 0.341955 Mn\n0.526971 0.934353 0.555347 Mn\n0.590665 0.147836 0.553800 Mn\n0.341955 0.925985 0.934078 Mn\n0.841955 0.434078 0.425985 Mn\n0.434078 0.425985 0.841955 Mn\n0.497452 0.497452 0.497452 Mn\n0.553800 0.590665 0.147836 Mn\n0.147836 0.553800 0.590665 Mn\n0.425985 0.841955 0.434078 Mn\n0.647836 0.090665 0.053800 Mn\n0.434353 0.026971 0.055347 Mn\n0.090665 0.053800 0.647836 Mn\n0.026971 0.055347 0.434353 Mn\n0.055347 0.434353 0.026971 Mn\n0.053800 0.647836 0.090665 Mn\n0.731562 0.731562 0.731562 P\n0.729986 0.169640 0.688543 P\n0.815463 0.315011 0.769359 P\n0.815011 0.315463 0.269359 P\n0.669640 0.229986 0.188543 P\n0.315463 0.269359 0.815011 P\n0.229986 0.188543 0.669640 P\n0.688543 0.729986 0.169640 P\n0.769359 0.815463 0.315011 P\n0.315011 0.769359 0.815463 P\n0.188543 0.669640 0.229986 P\n0.169640 0.688543 0.729986 P\n0.269359 0.815011 0.315463 P\n0.231562 0.231562 0.231562 P\n0.835829 0.379500 0.815330 O\n0.891191 0.603113 0.743134 O\n0.686739 0.686739 0.686739 O\n0.815330 0.835829 0.379500 O\n0.603113 0.743134 0.891191 O\n0.743134 0.891191 0.603113 O\n0.900753 0.155743 0.596353 O\n0.880685 0.134143 0.850000 O\n0.881501 0.139808 0.322429 O\n0.850436 0.131223 0.128524 O\n0.733592 0.083770 0.643916 O\n0.379500 0.815330 0.835829 O\n0.909744 0.365689 0.590546 O\n0.665514 0.099778 0.866619 O\n0.879500 0.335829 0.315330 O\n0.599778 0.165514 0.366619 O\n0.865689 0.409744 0.090546 O\n0.409744 0.090546 0.865689 O\n0.400753 0.096353 0.655743 O\n0.631223 0.350436 0.628524 O\n0.639808 0.381501 0.822429 O\n0.634143 0.380685 0.350000 O\n0.655743 0.400753 0.096353 O\n0.866619 0.665514 0.099778 O\n0.822429 0.639808 0.381501 O\n0.335829 0.315330 0.879500 O\n0.380685 0.350000 0.634143 O\n0.131223 0.128524 0.850436 O\n0.628524 0.631223 0.350436 O\n0.850000 0.880685 0.134143 O\n0.643916 0.733592 0.083770 O\n0.139808 0.322429 0.881501 O\n0.165514 0.366619 0.599778 O\n0.365689 0.590546 0.909744 O\n0.366619 0.599778 0.165514 O\n0.350000 0.634143 0.380685 O\n0.350436 0.628524 0.631223 O\n0.596353 0.900753 0.155743 O\n0.590546 0.909744 0.365689 O\n0.155743 0.596353 0.900753 O\n0.381501 0.822429 0.639808 O\n0.083770 0.643916 0.733592 O\n0.322429 0.881501 0.139808 O\n0.096353 0.655743 0.400753 O\n0.315330 0.879500 0.335829 O\n0.583770 0.233592 0.143916 O\n0.128524 0.850436 0.131223 O\n0.134143 0.850000 0.880685 O\n0.099778 0.866619 0.665514 O\n0.090546 0.865689 0.409744 O\n0.391191 0.243134 0.103113 O\n0.243134 0.103113 0.391191 O\n0.233592 0.143916 0.583770 O\n0.186739 0.186739 0.186739 O\n0.103113 0.391191 0.243134 O\n0.143916 0.583770 0.233592 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.811526166163733,
"density_atomic": 0.08646671214567357,
"volume": 1063.9932722896217,
"volume_molar": 6.964692666762076,
"formula_full": "Li2 Mn20 P14 O56",
"formula_reduced": "LiMn10(PO4)7",
"formula_anonymous": "AB7C10D28",
"energy": -768.7944913499999,
"energy_per_atom": -8.3564618625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -696.96249135,
"band_gap": 3.4155,
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"total_magnetization": 100.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.410000Z",
"spacegroup": 161
},
{
"id": "mp-1247694",
"created_at": "2022-09-04T14:45:20.576574Z",
"structure_string": "Ca32 Ti4 Mn28 O88\n1.0\n10.876213 -0.021346 -0.094602\n-0.029005 15.542293 0.022707\n-0.092300 0.015439 10.857113\nCa Ti Mn O\n32 4 28 88\ndirect\n0.998379 0.107603 0.507405 Ca\n0.987459 0.115784 0.013049 Ca\n0.019524 0.627538 0.500800 Ca\n0.018003 0.626094 0.995216 Ca\n0.541668 0.127262 0.480058 Ca\n0.546484 0.124195 0.986538 Ca\n0.521926 0.625014 0.500673 Ca\n0.522873 0.624066 0.998631 Ca\n0.496972 0.391198 0.999548 Ca\n0.492837 0.393212 0.499825 Ca\n0.495056 0.857587 0.003248 Ca\n0.495691 0.857115 0.495870 Ca\n0.966150 0.387274 0.999419 Ca\n0.966227 0.390412 0.505404 Ca\n0.968218 0.866947 0.004306 Ca\n0.968928 0.870692 0.515312 Ca\n0.233113 0.394406 0.258835 Ca\n0.235323 0.399101 0.760016 Ca\n0.229444 0.862767 0.259713 Ca\n0.227272 0.870244 0.747335 Ca\n0.733872 0.387746 0.250081 Ca\n0.731585 0.388276 0.754298 Ca\n0.730499 0.863766 0.248497 Ca\n0.737580 0.861392 0.750248 Ca\n0.225985 0.120089 0.243890 Ca\n0.221496 0.111411 0.722771 Ca\n0.271096 0.627442 0.261568 Ca\n0.269150 0.628518 0.758180 Ca\n0.777011 0.116659 0.250942 Ca\n0.781734 0.123527 0.753943 Ca\n0.769095 0.625510 0.256821 Ca\n0.771077 0.624589 0.756282 Ca\n0.990306 0.986990 0.261237 Ti\n0.230234 0.993394 0.011770 Ti\n0.264823 0.232811 0.934790 Ti\n0.988917 0.255863 0.274229 Ti\n0.992266 0.994708 0.754775 Mn\n0.000772 0.503288 0.252595 Mn\n0.000826 0.503060 0.751166 Mn\n0.503457 0.993014 0.234139 Mn\n0.507145 0.986259 0.735179 Mn\n0.497850 0.504139 0.251733 Mn\n0.498431 0.503954 0.753265 Mn\n0.243210 0.996205 0.505414 Mn\n0.249939 0.507297 0.008323 Mn\n0.251002 0.502708 0.504732 Mn\n0.745517 0.995862 0.992335 Mn\n0.741608 0.998117 0.498767 Mn\n0.749924 0.503632 0.004476 Mn\n0.748719 0.503968 0.502809 Mn\n0.266420 0.244922 0.453324 Mn\n0.250532 0.749716 0.006190 Mn\n0.252019 0.749560 0.506130 Mn\n0.756259 0.250837 0.004037 Mn\n0.749290 0.252264 0.506223 Mn\n0.750662 0.745934 0.002088 Mn\n0.750316 0.746911 0.502269 Mn\n0.990599 0.257023 0.755209 Mn\n0.000648 0.746015 0.252659 Mn\n0.002904 0.748794 0.753412 Mn\n0.522232 0.255255 0.253117 Mn\n0.515530 0.253246 0.751793 Mn\n0.499327 0.746301 0.252885 Mn\n0.499316 0.746245 0.754270 Mn\n0.108657 0.776413 0.107663 O\n0.108524 0.773925 0.606735 O\n0.586705 0.258215 0.093073 O\n0.578714 0.257421 0.582165 O\n0.610492 0.763383 0.112562 O\n0.608840 0.765314 0.614239 O\n0.404837 0.194890 0.344995 O\n0.394999 0.178705 0.853294 O\n0.395912 0.728822 0.399567 O\n0.396933 0.729277 0.901871 O\n0.922580 0.239621 0.426437 O\n0.912113 0.239910 0.921109 O\n0.895059 0.728434 0.394074 O\n0.895293 0.730176 0.895536 O\n0.162029 0.253506 0.291976 O\n0.171281 0.249491 0.793267 O\n0.148939 0.733357 0.355258 O\n0.149509 0.734417 0.856235 O\n0.664589 0.223861 0.346195 O\n0.659334 0.225459 0.857987 O\n0.642941 0.727890 0.358826 O\n0.644510 0.725847 0.858731 O\n0.356782 0.773194 0.146784 O\n0.356698 0.771400 0.649962 O\n0.858512 0.271171 0.157307 O\n0.841740 0.276284 0.657472 O\n0.858926 0.769768 0.145109 O\n0.860139 0.768848 0.643816 O\n0.356969 0.482484 0.145802 O\n0.356806 0.485489 0.645976 O\n0.353925 0.022913 0.133121 O\n0.348484 0.996766 0.661191 O\n0.859108 0.481152 0.145836 O\n0.857595 0.481719 0.645405 O\n0.854149 0.979524 0.146277 O\n0.844670 0.977835 0.647761 O\n0.148070 0.006465 0.354397 O\n0.146309 0.022315 0.865862 O\n0.148058 0.519274 0.355475 O\n0.147742 0.518291 0.858308 O\n0.635268 0.028100 0.348335 O\n0.632408 0.029442 0.842364 O\n0.643049 0.520039 0.358023 O\n0.642452 0.519591 0.859838 O\n0.394906 0.520232 0.398215 O\n0.392545 0.515709 0.899059 O\n0.888248 0.011139 0.395274 O\n0.890240 0.016214 0.894041 O\n0.896732 0.520639 0.396372 O\n0.894930 0.517357 0.896003 O\n0.108476 0.474450 0.107659 O\n0.108890 0.478038 0.607606 O\n0.101445 0.976164 0.110810 O\n0.095897 0.984238 0.616002 O\n0.609217 0.484671 0.114167 O\n0.608301 0.485419 0.613782 O\n0.597460 0.988516 0.081228 O\n0.585603 0.991845 0.579189 O\n0.004356 0.380321 0.290141 O\n0.013777 0.378710 0.786012 O\n0.003316 0.869948 0.293377 O\n0.007739 0.871656 0.792228 O\n0.496886 0.376338 0.282288 O\n0.495196 0.377345 0.781232 O\n0.504952 0.870794 0.281701 O\n0.512352 0.871247 0.792104 O\n0.486229 0.624716 0.211843 O\n0.485959 0.626067 0.714561 O\n0.996535 0.127569 0.232246 O\n0.996474 0.134212 0.716123 O\n0.992988 0.625263 0.209446 O\n0.994281 0.624704 0.715380 O\n0.200736 0.152341 0.036909 O\n0.228979 0.127397 0.514947 O\n0.235313 0.631320 0.044611 O\n0.237024 0.627366 0.541913 O\n0.756093 0.125442 0.038378 O\n0.752426 0.124893 0.537858 O\n0.745748 0.623852 0.040853 O\n0.743264 0.625145 0.540640 O\n0.273187 0.368056 0.478849 O\n0.289642 0.339817 0.991490 O\n0.280500 0.880070 0.467534 O\n0.277974 0.886290 0.965957 O\n0.748947 0.377254 0.465760 O\n0.748281 0.376250 0.970711 O\n0.745839 0.873108 0.464555 O\n0.749202 0.871472 0.964423 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.9995961201637096,
"density_atomic": 0.08282682645930173,
"volume": 1835.154218720279,
"volume_molar": 7.270761198316676,
"formula_full": "Ca32 Ti4 Mn28 O88",
"formula_reduced": "Ca8TiMn7O22",
"formula_anonymous": "AB7C8D22",
"energy": -1190.77755888,
"energy_per_atom": -7.834062887368421,
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"energy_uncorrected": -1083.61755888,
"band_gap": 0.0,
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"total_magnetization": 100.0000002,
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"updated_at": "2021-11-28T01:36:59.028000Z",
"spacegroup": 1
},
{
"id": "mp-583252",
"created_at": "2022-09-04T14:43:58.867985Z",
"structure_string": "Mn28 Pb12 O60\n1.0\n5.127393 -8.880904 0.000000\n5.127393 8.880904 0.000000\n0.000000 0.000000 13.894299\nMn Pb O\n28 12 60\ndirect\n0.333333 0.666667 0.146406 Mn\n0.832882 0.167118 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.832882 0.665764 0.500000 Mn\n0.333333 0.666667 0.353594 Mn\n0.333333 0.666667 0.853594 Mn\n0.333333 0.666667 0.646406 Mn\n0.665764 0.832882 0.000000 Mn\n0.832882 0.665764 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.832882 0.167118 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.167118 0.832882 0.500000 Mn\n0.334236 0.167118 0.000000 Mn\n0.666667 0.333333 0.853594 Mn\n0.167118 0.334236 0.000000 Mn\n0.665764 0.832882 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.334236 0.167118 0.500000 Mn\n0.666667 0.333333 0.646406 Mn\n0.666667 0.333333 0.353594 Mn\n0.167118 0.334236 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.167118 0.832882 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.666667 0.333333 0.146406 Mn\n0.269339 0.269339 0.750000 Pb\n0.730661 0.730661 0.250000 Pb\n0.390181 0.000000 0.750000 Pb\n0.609819 0.609819 0.750000 Pb\n0.000000 0.390181 0.750000 Pb\n0.000000 0.730661 0.750000 Pb\n0.000000 0.269339 0.250000 Pb\n0.730661 0.000000 0.750000 Pb\n0.390181 0.390181 0.250000 Pb\n0.000000 0.609819 0.250000 Pb\n0.269339 0.000000 0.250000 Pb\n0.609819 0.000000 0.250000 Pb\n0.328465 0.328465 0.926472 O\n0.477803 0.648434 0.250000 O\n0.836127 0.836127 0.571493 O\n0.486564 0.329620 0.423164 O\n0.648434 0.477803 0.250000 O\n0.163873 0.163873 0.071493 O\n0.329620 0.843056 0.923164 O\n0.328465 0.000000 0.426472 O\n0.513436 0.843056 0.076836 O\n0.836127 0.000000 0.071493 O\n0.170631 0.522197 0.250000 O\n0.829369 0.477803 0.750000 O\n0.328465 0.328465 0.573528 O\n0.329620 0.486564 0.423164 O\n0.671535 0.671535 0.073528 O\n0.000000 0.671535 0.926472 O\n0.329620 0.843056 0.576836 O\n0.671535 0.000000 0.573528 O\n0.836127 0.836127 0.928507 O\n0.329620 0.486564 0.076836 O\n0.351566 0.522197 0.750000 O\n0.163873 0.163873 0.428507 O\n0.163873 0.000000 0.571493 O\n0.486564 0.329620 0.076836 O\n0.829369 0.351566 0.250000 O\n0.671535 0.000000 0.926472 O\n0.513436 0.843056 0.423164 O\n0.836127 0.000000 0.428507 O\n0.843056 0.329620 0.576836 O\n0.486564 0.156944 0.923164 O\n0.000000 0.328465 0.426472 O\n0.000000 0.836127 0.071493 O\n0.843056 0.513436 0.423164 O\n0.670380 0.513436 0.576836 O\n0.170631 0.648434 0.750000 O\n0.000000 0.163873 0.571493 O\n0.156944 0.670380 0.076836 O\n0.000000 0.671535 0.573528 O\n0.477803 0.829369 0.750000 O\n0.000000 0.328465 0.073528 O\n0.648434 0.170631 0.750000 O\n0.670380 0.156944 0.076836 O\n0.513436 0.670380 0.923164 O\n0.156944 0.486564 0.576836 O\n0.843056 0.513436 0.076836 O\n0.351566 0.829369 0.250000 O\n0.522197 0.170631 0.250000 O\n0.163873 0.000000 0.928507 O\n0.156944 0.670380 0.423164 O\n0.671535 0.671535 0.426472 O\n0.156944 0.486564 0.923164 O\n0.513436 0.670380 0.576836 O\n0.522197 0.351566 0.750000 O\n0.670380 0.156944 0.423164 O\n0.000000 0.163873 0.928507 O\n0.670380 0.513436 0.923164 O\n0.328465 0.000000 0.073528 O\n0.486564 0.156944 0.576836 O\n0.843056 0.329620 0.923164 O\n0.000000 0.836127 0.428507 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Mn",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb",
"density": 6.541261965259199,
"density_atomic": 0.07902774361284856,
"volume": 1265.3784029301542,
"volume_molar": 7.6202868571093845,
"formula_full": "Mn28 Pb12 O60",
"formula_reduced": "Mn7(PbO5)3",
"formula_anonymous": "A3B7C15",
"energy": -780.89425246,
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"updated_at": "2021-11-28T01:36:12.232000Z",
"spacegroup": 193
},
{
"id": "mp-1247601",
"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
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"elements": [
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],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
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"energy": -1204.45113551,
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"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
},
{
"id": "mp-1247643",
"created_at": "2022-09-04T14:45:17.669450Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O86\n1.0\n10.957386 0.000988 -0.153896\n0.002682 15.336222 -0.029950\n-0.150002 -0.020404 10.885356\nSr Ca Mn Al O\n4 28 28 4 86\ndirect\n0.999210 0.118089 0.502324 Sr\n0.505217 0.364139 0.996585 Sr\n0.243691 0.373330 0.250989 Sr\n0.255111 0.126911 0.234200 Sr\n0.005927 0.113495 0.007544 Ca\n0.008279 0.624268 0.505017 Ca\n0.012447 0.621105 0.995168 Ca\n0.536463 0.125119 0.494944 Ca\n0.531414 0.124223 0.998869 Ca\n0.528500 0.636193 0.486764 Ca\n0.540952 0.631246 0.989170 Ca\n0.513453 0.360504 0.490130 Ca\n0.500477 0.888796 0.987205 Ca\n0.480723 0.877449 0.517938 Ca\n0.963523 0.381563 0.007003 Ca\n0.959779 0.385786 0.501602 Ca\n0.969768 0.881539 0.000275 Ca\n0.970422 0.871655 0.506512 Ca\n0.231638 0.392991 0.762358 Ca\n0.235791 0.891038 0.258968 Ca\n0.226738 0.873370 0.746040 Ca\n0.743214 0.361341 0.247893 Ca\n0.749566 0.362582 0.753257 Ca\n0.755195 0.884947 0.253105 Ca\n0.726134 0.879926 0.741406 Ca\n0.263901 0.114927 0.765585 Ca\n0.233163 0.618976 0.265509 Ca\n0.228742 0.636485 0.725772 Ca\n0.762552 0.120353 0.256431 Ca\n0.777897 0.121544 0.757147 Ca\n0.784272 0.623530 0.253847 Ca\n0.776858 0.625543 0.757825 Ca\n0.003553 0.001932 0.251815 Mn\n0.999806 0.996148 0.752724 Mn\n0.995578 0.493124 0.255130 Mn\n0.992918 0.497411 0.753668 Mn\n0.495385 0.004167 0.747148 Mn\n0.512657 0.491723 0.236409 Mn\n0.504296 0.488823 0.729784 Mn\n0.253708 0.996823 0.001367 Mn\n0.240561 0.502135 0.015954 Mn\n0.242065 0.496295 0.516160 Mn\n0.751462 0.999810 0.996837 Mn\n0.744803 0.997886 0.499975 Mn\n0.748480 0.503252 0.998770 Mn\n0.742017 0.503999 0.497560 Mn\n0.255121 0.243199 0.485117 Mn\n0.268945 0.736086 0.970981 Mn\n0.249524 0.754328 0.487850 Mn\n0.762435 0.245141 0.005128 Mn\n0.752579 0.248920 0.504718 Mn\n0.751050 0.752618 0.997721 Mn\n0.750643 0.748275 0.503464 Mn\n0.008294 0.250203 0.764522 Mn\n0.995733 0.753232 0.258580 Mn\n0.992268 0.752306 0.750287 Mn\n0.501650 0.241955 0.247475 Mn\n0.510813 0.242237 0.752816 Mn\n0.518905 0.765865 0.258739 Mn\n0.499283 0.750496 0.744935 Mn\n0.514209 0.998220 0.231558 Al\n0.227189 0.996761 0.519850 Al\n0.274995 0.251387 0.972682 Al\n0.982470 0.248784 0.272163 Al\n0.100988 0.764897 0.612165 O\n0.618729 0.258861 0.118624 O\n0.615478 0.265887 0.613581 O\n0.589722 0.766628 0.098540 O\n0.596088 0.759966 0.598112 O\n0.403902 0.227330 0.396117 O\n0.408584 0.225085 0.889748 O\n0.401104 0.710129 0.349410 O\n0.395726 0.692774 0.864544 O\n0.882465 0.237176 0.396834 O\n0.904411 0.233074 0.907717 O\n0.893417 0.732844 0.406960 O\n0.892948 0.731832 0.900313 O\n0.133510 0.242058 0.353642 O\n0.177841 0.250773 0.813751 O\n0.158091 0.749419 0.328864 O\n0.131032 0.732760 0.861444 O\n0.642937 0.228187 0.360990 O\n0.659991 0.230398 0.862508 O\n0.653897 0.721229 0.351340 O\n0.640786 0.724893 0.851196 O\n0.362257 0.261346 0.134651 O\n0.355177 0.758228 0.636617 O\n0.877902 0.270293 0.141755 O\n0.875047 0.271678 0.637194 O\n0.860284 0.775589 0.140827 O\n0.846451 0.771744 0.650539 O\n0.357149 0.505118 0.162423 O\n0.347169 0.512573 0.665418 O\n0.362130 0.988658 0.147227 O\n0.351603 0.983756 0.637911 O\n0.849148 0.480966 0.153032 O\n0.843994 0.477540 0.648846 O\n0.864250 0.979929 0.134348 O\n0.854897 0.980212 0.643373 O\n0.151962 0.016203 0.366804 O\n0.149257 0.003937 0.853289 O\n0.153545 0.499255 0.363034 O\n0.152287 0.522355 0.862672 O\n0.628527 0.019657 0.361624 O\n0.640902 0.026037 0.854540 O\n0.631224 0.532770 0.347873 O\n0.625226 0.523717 0.845082 O\n0.397197 0.021829 0.896321 O\n0.879100 0.009664 0.382441 O\n0.892499 0.016049 0.891812 O\n0.891702 0.518759 0.400004 O\n0.890807 0.517077 0.898647 O\n0.095158 0.476476 0.116672 O\n0.094727 0.477779 0.617216 O\n0.114080 0.980196 0.106332 O\n0.097615 0.975000 0.611568 O\n0.598082 0.499726 0.088147 O\n0.583849 0.495585 0.577381 O\n0.618379 0.980971 0.107661 O\n0.600160 0.985522 0.607033 O\n-0.000003 0.371859 0.288203 O\n0.007852 0.375127 0.795886 O\n0.009289 0.877621 0.283948 O\n0.005373 0.873995 0.791578 O\n0.502909 0.372135 0.281448 O\n0.474028 0.369380 0.765911 O\n0.482976 0.887059 0.292445 O\n0.505031 0.880355 0.777347 O\n0.491025 0.119111 0.219567 O\n0.476565 0.128130 0.697842 O\n0.994180 0.128521 0.224007 O\n0.002884 0.124859 0.728972 O\n0.005279 0.626993 0.220477 O\n0.990283 0.624261 0.716195 O\n0.207516 0.149961 0.016215 O\n0.236967 0.126926 0.541150 O\n0.234354 0.629594 0.050232 O\n0.233525 0.624573 0.505995 O\n0.753187 0.122019 0.041504 O\n0.751841 0.124289 0.540054 O\n0.748667 0.629610 0.037849 O\n0.742429 0.625724 0.544502 O\n0.286695 0.366627 0.514765 O\n0.265593 0.375692 0.978966 O\n0.268106 0.880936 0.468172 O\n0.289078 0.854531 0.981473 O\n0.740213 0.377977 0.462908 O\n0.748576 0.374568 0.968984 O\n0.747302 0.871993 0.465633 O\n0.748942 0.876302 0.955539 O\n",
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],
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"formula_full": "Sr4 Ca28 Mn28 Al4 O86",
"formula_reduced": "Sr2Ca14Mn14Al2O43",
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{
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"structure_string": "Cr28 Fe4 O48\n1.0\n9.090955 -0.094863 -0.017464\n-0.008362 10.358659 1.179125\n0.053202 1.108603 10.537938\nCr Fe O\n28 4 48\ndirect\n0.338932 0.323907 0.109696 Cr\n0.017874 0.473714 0.087742 Cr\n0.319613 0.980044 0.346227 Cr\n0.726047 0.024538 0.949542 Cr\n0.819400 0.712827 0.220431 Cr\n0.438281 0.247708 0.387392 Cr\n0.199056 0.671931 0.333858 Cr\n0.389486 0.439587 0.617416 Cr\n0.040411 0.018709 0.834986 Cr\n0.871713 0.999922 0.597764 Cr\n0.720167 0.476788 0.102419 Cr\n0.488402 0.834166 0.125274 Cr\n0.128719 0.415738 0.449708 Cr\n0.488281 0.534973 0.335653 Cr\n0.366130 0.786609 0.593183 Cr\n0.269299 0.120015 0.631955 Cr\n0.831658 0.778191 0.914234 Cr\n0.782762 0.284226 0.389096 Cr\n0.737492 0.734038 0.592595 Cr\n0.861148 0.510041 0.783217 Cr\n0.632136 0.249834 0.653091 Cr\n0.985295 0.836299 0.403930 Cr\n0.432078 0.131234 0.854133 Cr\n0.111656 0.725177 0.077099 Cr\n0.918223 0.214479 0.080324 Cr\n0.295755 0.601488 0.852900 Cr\n0.169112 0.307807 0.884518 Cr\n0.368311 0.853940 0.873219 Cr\n0.073240 0.636082 0.635912 Fe\n0.548855 0.143861 0.158789 Fe\n0.563397 0.360858 0.899870 Fe\n0.699580 0.974244 0.374092 Fe\n0.683116 0.927033 0.557208 O\n0.910320 0.017029 0.402165 O\n0.251461 0.785552 0.751593 O\n0.566439 0.356847 0.475173 O\n0.259301 0.265027 0.484033 O\n0.386319 0.173104 0.020743 O\n0.881935 0.629428 0.072988 O\n0.564918 0.342589 0.091194 O\n0.826316 0.964756 0.801316 O\n0.779264 0.182531 0.572956 O\n0.835998 0.421896 0.963387 O\n0.771428 0.683988 0.791650 O\n0.135161 0.603876 0.958118 O\n0.021677 0.858715 0.945562 O\n0.855815 0.352531 0.200306 O\n0.302650 0.585117 0.679836 O\n0.736713 0.096828 0.103747 O\n0.775486 0.793917 0.372489 O\n0.341082 0.421543 0.923330 O\n0.057468 0.451028 0.777033 O\n0.504122 0.952986 0.253752 O\n0.532766 0.703999 0.562051 O\n0.209300 0.822374 0.421933 O\n0.629103 0.164621 0.334741 O\n0.262125 0.022765 0.823450 O\n0.651895 0.190200 0.846189 O\n0.485585 0.128875 0.669841 O\n0.730298 0.835821 0.072364 O\n0.119094 0.314479 0.070524 O\n0.045184 0.600783 0.455808 O\n0.568425 0.399435 0.711065 O\n0.344890 0.163059 0.260155 O\n0.029206 0.791971 0.228513 O\n0.059316 0.069512 0.658828 O\n0.666923 0.571262 0.236869 O\n0.522085 0.961435 0.946414 O\n0.956331 0.346510 0.430826 O\n0.293143 0.274790 0.738531 O\n0.806071 0.555435 0.616187 O\n0.390397 0.404876 0.262094 O\n0.452164 0.675062 0.911239 O\n0.351724 0.986442 0.521553 O\n0.410923 0.703023 0.266007 O\n0.310635 0.524892 0.449827 O\n0.950329 0.809175 0.591713 O\n0.136581 0.559555 0.207446 O\n0.010023 0.155350 0.916595 O\n0.296423 0.823806 0.049479 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.144683916826159,
"density_atomic": 0.08159346713226028,
"volume": 980.4706530036613,
"volume_molar": 7.380665354296456,
"formula_full": "Cr28 Fe4 O48",
"formula_reduced": "Cr7FeO12",
"formula_anonymous": "AB7C12",
"energy": -693.22583186,
"energy_per_atom": -8.66532289825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.25383186,
"band_gap": 0.3176999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.075000Z",
"spacegroup": 1
},
{
"id": "mp-1244976",
"created_at": "2022-09-04T14:41:33.692752Z",
"structure_string": "Cr24 Fe8 O48\n1.0\n10.585772 0.382175 -0.455259\n0.379333 9.292697 -0.548157\n-0.464644 -0.561059 10.458421\nCr Fe O\n24 8 48\ndirect\n0.328562 0.868673 0.422865 Cr\n0.032511 0.986685 0.247958 Cr\n0.124803 0.670781 0.361404 Cr\n0.704996 0.210847 0.906965 Cr\n0.573196 0.154044 0.221171 Cr\n0.341379 0.283380 0.108176 Cr\n0.984180 0.337367 0.731910 Cr\n0.458521 0.851505 0.160416 Cr\n0.841708 0.252262 0.289708 Cr\n0.068405 0.006975 0.571614 Cr\n0.031405 0.178272 0.003669 Cr\n0.937256 0.723051 0.853782 Cr\n0.474613 0.507670 0.653632 Cr\n0.624134 0.124301 0.628718 Cr\n0.908744 0.578816 0.590470 Cr\n0.705000 0.498657 0.818861 Cr\n0.172184 0.634730 0.108802 Cr\n0.731010 0.899429 0.098109 Cr\n0.314993 0.212583 0.590603 Cr\n0.663979 0.780564 0.597111 Cr\n0.775892 0.962786 0.362839 Cr\n0.185246 0.890924 0.952356 Cr\n0.429509 0.503087 0.305883 Cr\n0.192257 0.217544 0.300786 Cr\n0.246297 0.381603 0.858501 Fe\n0.512233 0.462971 0.022302 Fe\n0.479295 0.053679 0.942054 Fe\n0.164026 0.649646 0.656422 Fe\n0.694758 0.401791 0.497227 Fe\n0.438734 0.728446 0.881707 Fe\n0.353159 0.882551 0.673787 Fe\n0.702650 0.612875 0.249375 Fe\n0.098843 0.283598 0.885314 O\n0.515629 0.644869 0.208943 O\n0.296593 0.480678 0.034718 O\n0.700901 0.400149 0.979114 O\n0.698505 0.297836 0.735372 O\n0.985712 0.141452 0.672043 O\n0.358377 0.362732 0.698912 O\n0.292695 0.780331 0.072905 O\n0.850173 0.753313 0.673659 O\n0.177159 0.224366 0.117121 O\n0.885380 0.528260 0.800266 O\n0.522553 0.533899 0.848641 O\n0.186467 0.830400 0.519262 O\n0.608265 0.952690 0.250995 O\n0.327666 0.326683 0.296340 O\n0.246269 0.074780 0.657728 O\n0.770638 0.440756 0.320488 O\n0.086110 0.810014 0.805247 O\n0.707091 0.963162 0.536965 O\n0.817280 0.819659 0.941870 O\n0.124269 0.467638 0.727292 O\n0.457851 0.135284 0.533732 O\n0.645850 0.580773 0.653396 O\n0.015003 0.209583 0.273092 O\n0.419031 0.073833 0.125100 O\n0.594220 0.080455 0.800527 O\n0.354022 0.668745 0.701555 O\n0.302885 0.671222 0.346682 O\n0.195421 0.269681 0.484963 O\n0.704567 0.188980 0.376034 O\n0.040738 0.611830 0.489633 O\n0.879358 0.386018 0.569027 O\n0.515691 0.355161 0.180381 O\n0.796476 0.774958 0.238042 O\n0.074476 0.779390 0.229814 O\n0.962870 0.971700 0.418931 O\n0.391844 0.246188 0.929699 O\n0.846592 0.031488 0.208054 O\n0.126697 0.521466 0.226837 O\n0.474616 0.830230 0.531018 O\n0.344360 0.926537 0.865974 O\n0.644950 0.107856 0.049521 O\n0.223894 0.017681 0.319133 O\n0.504074 0.455057 0.470872 O\n0.063749 0.636316 0.974624 O\n0.864335 0.154019 0.937381 O\n0.066683 0.988091 0.059895 O\n0.559212 0.832529 0.012912 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.000277894797454,
"density_atomic": 0.07825832455384199,
"volume": 1022.2554655506294,
"volume_molar": 7.695207882781528,
"formula_full": "Cr24 Fe8 O48",
"formula_reduced": "Cr3FeO6",
"formula_anonymous": "AB3C6",
"energy": -677.70625065,
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"updated_at": "2021-11-28T01:35:21.281000Z",
"spacegroup": 1
}
]
}