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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10213",
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"results": [
{
"id": "mp-34148",
"created_at": "2022-09-04T14:39:43.148873Z",
"structure_string": "Li4 Mn2 Cl8\n1.0\n-3.756610 3.765220 5.217052\n3.756610 -3.765220 5.217052\n3.756610 3.765220 -5.217052\nLi Mn Cl\n4 2 8\ndirect\n0.119207 0.369207 0.750000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.880793 0.630793 0.250000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.254814 0.770093 0.015279 Cl\n0.254814 0.239535 0.484721 Cl\n0.251806 0.239507 0.012299 Cl\n0.727209 0.239507 0.487701 Cl\n0.272791 0.760493 0.512299 Cl\n0.748194 0.760493 0.987701 Cl\n0.745186 0.760465 0.515279 Cl\n0.745186 0.229907 0.984721 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Cl"
],
"chemical_system": "Cl-Li-Mn",
"density": 2.3699103271050976,
"density_atomic": 0.04743035898614397,
"volume": 295.1695981067712,
"volume_molar": 12.696806199082902,
"formula_full": "Li4 Mn2 Cl8",
"formula_reduced": "Li2MnCl4",
"formula_anonymous": "AB2C4",
"energy": -66.72844912000001,
"energy_per_atom": -4.7663177942857144,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.490000Z",
"spacegroup": 74
},
{
"id": "mp-17561",
"created_at": "2022-09-04T14:40:11.116010Z",
"structure_string": "Mn2 Nb4 Zn4 O16\n1.0\n3.005596 9.814044 0.000000\n-3.005596 9.814044 0.000000\n0.000000 0.003065 5.310226\nMn Nb Zn O\n2 4 4 16\ndirect\n0.341497 0.658503 0.750000 Mn\n0.658503 0.341497 0.250000 Mn\n0.722008 0.044794 0.764771 Nb\n0.955206 0.277992 0.735229 Nb\n0.277992 0.955206 0.235229 Nb\n0.044794 0.722008 0.264771 Nb\n0.567259 0.874760 0.736096 Zn\n0.125240 0.432741 0.763904 Zn\n0.432741 0.125240 0.263904 Zn\n0.874760 0.567259 0.236096 Zn\n0.819720 0.037290 0.431595 O\n0.962710 0.180280 0.068405 O\n0.180280 0.962710 0.568405 O\n0.037290 0.819720 0.931595 O\n0.566216 0.313107 0.908109 O\n0.686893 0.433784 0.591891 O\n0.433784 0.686893 0.091891 O\n0.313107 0.566216 0.408109 O\n0.717236 0.921084 0.058628 O\n0.078916 0.282764 0.441372 O\n0.162886 0.449819 0.131561 O\n0.550181 0.837114 0.368439 O\n0.837114 0.550181 0.868439 O\n0.449819 0.162886 0.631561 O\n0.921084 0.717236 0.558628 O\n0.282764 0.078916 0.941372 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"Zn",
"O"
],
"chemical_system": "Mn-Nb-O-Zn",
"density": 5.296007927700005,
"density_atomic": 0.08299496434499734,
"volume": 313.27201843140733,
"volume_molar": 7.256031504474036,
"formula_full": "Mn2 Nb4 Zn4 O16",
"formula_reduced": "MnNb2Zn2O8",
"formula_anonymous": "AB2C2D8",
"energy": -208.34975900000003,
"energy_per_atom": -8.01345226923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.021759,
"band_gap": 2.0203000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.614000Z",
"spacegroup": 15
},
{
"id": "mp-1291989",
"created_at": "2022-09-04T14:47:41.213931Z",
"structure_string": "Li2 V6 O10 F2\n1.0\n2.533758 -4.419632 0.049106\n7.765024 4.513163 -0.177714\n-2.620524 1.371476 4.660447\nLi V O F\n2 6 10 2\ndirect\n0.337188 0.432877 0.604845 Li\n0.813018 0.927697 0.597942 Li\n0.202967 0.092943 0.432369 V\n0.704652 0.585942 0.435327 V\n0.008237 0.683916 0.056193 V\n0.511644 0.180273 0.051585 V\n0.984959 0.320501 0.958301 V\n0.474510 0.824153 0.977623 V\n0.439552 0.031004 0.230045 O\n0.947370 0.536268 0.203511 O\n0.542214 0.254181 0.747479 O\n0.041980 0.755297 0.762637 O\n0.079907 0.129214 0.739519 O\n0.587267 0.638739 0.763098 O\n0.427541 0.379534 0.237962 O\n0.942966 0.881345 0.246342 O\n0.972288 0.206628 0.239034 O\n0.449299 0.714437 0.243142 O\n0.011719 0.459718 0.722881 F\n0.520718 0.965331 0.750165 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.036544385248276,
"density_atomic": 0.09394247036448487,
"volume": 212.89625365824995,
"volume_molar": 6.410456034033231,
"formula_full": "Li2 V6 O10 F2",
"formula_reduced": "LiV3O5F",
"formula_anonymous": "ABC3D5",
"energy": -163.06208945000003,
"energy_per_atom": -8.1531044725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -145.06808945,
"band_gap": 0.9853,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.935000Z",
"spacegroup": 1
},
{
"id": "mp-1198471",
"created_at": "2022-09-04T14:40:21.700670Z",
"structure_string": "Sr2 I4 O30\n1.0\n6.230150 0.000000 0.000000\n0.428666 10.665526 0.000000\n1.775760 0.806956 10.644980\nSr I O\n2 4 30\ndirect\n0.159043 0.900112 0.235450 Sr\n0.840957 0.099888 0.764550 Sr\n0.266386 0.856183 0.541912 I\n0.733614 0.143817 0.458088 I\n0.291123 0.252550 0.969752 I\n0.708877 0.747450 0.030248 I\n0.033064 0.526523 0.687960 O\n0.966936 0.473477 0.312040 O\n0.090033 0.768439 0.465364 O\n0.909967 0.231561 0.534636 O\n0.102202 0.954574 0.649573 O\n0.897798 0.045426 0.350427 O\n0.557941 0.620933 0.359743 O\n0.442059 0.379067 0.640257 O\n0.439646 0.754120 0.622642 O\n0.560354 0.245880 0.377358 O\n0.399803 0.949988 0.406538 O\n0.600197 0.050012 0.593462 O\n0.487617 0.179236 0.849698 O\n0.512383 0.820764 0.150302 O\n0.262096 0.112934 0.088450 O\n0.737904 0.887066 0.911550 O\n0.517248 0.314500 0.049746 O\n0.482752 0.685500 0.950254 O\n0.146046 0.363616 0.090921 O\n0.853954 0.636384 0.909079 O\n0.346476 0.422122 0.899190 O\n0.653524 0.577878 0.100810 O\n0.051256 0.232477 0.894761 O\n0.948744 0.767523 0.105239 O\n0.152176 0.485442 0.329835 O\n0.847824 0.514558 0.670165 O\n0.736448 0.619321 0.391517 O\n0.263552 0.380679 0.608483 O\n0.907821 0.019783 0.996837 O\n0.092179 0.980217 0.003163 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"I",
"O"
],
"chemical_system": "I-O-Sr",
"density": 2.729878910795771,
"density_atomic": 0.05089520513460184,
"volume": 707.3357874242043,
"volume_molar": 11.832432434594436,
"formula_full": "Sr2 I4 O30",
"formula_reduced": "SrI2O15",
"formula_anonymous": "AB2C15",
"energy": -167.06995885,
"energy_per_atom": -4.640832190277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -162.23995885,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.000233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.433000Z",
"spacegroup": 2
},
{
"id": "mp-1209751",
"created_at": "2022-09-04T14:41:48.254141Z",
"structure_string": "Pr4 Mn2 Ni2 O12\n1.0\n5.588236 0.000000 0.000000\n0.000000 5.475199 0.000000\n0.000000 5.473454 7.781740\nPr Mn Ni O\n4 2 2 12\ndirect\n0.450129 0.239781 0.749529 Pr\n0.549871 0.760219 0.250471 Pr\n0.950129 0.760219 0.750471 Pr\n0.049871 0.239781 0.249529 Pr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.017707 0.321757 0.757774 O\n0.982293 0.678243 0.242226 O\n0.517707 0.678243 0.742226 O\n0.482293 0.321757 0.257774 O\n0.717105 0.843049 0.956735 O\n0.282895 0.156951 0.043265 O\n0.217105 0.156951 0.543265 O\n0.782895 0.843049 0.456735 O\n0.201562 0.758905 0.958260 O\n0.798438 0.241095 0.041740 O\n0.701562 0.241095 0.541740 O\n0.298438 0.758905 0.458260 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O-Pr",
"density": 6.854898224606182,
"density_atomic": 0.08399987351195715,
"volume": 238.09559662197654,
"volume_molar": 7.169225985968616,
"formula_full": "Pr4 Mn2 Ni2 O12",
"formula_reduced": "Pr2MnNiO6",
"formula_anonymous": "ABC2D6",
"energy": -163.66038757,
"energy_per_atom": -8.183019378500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -146.99838757,
"band_gap": 1.6564,
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"is_magnetic": true,
"total_magnetization": 10.0002332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.223000Z",
"spacegroup": 14
},
{
"id": "mp-1307013",
"created_at": "2022-09-04T14:42:41.471813Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n-0.000441 -3.484789 4.928256\n6.233919 0.109255 0.076724\n0.188519 7.097919 5.019007\nLi V Te O\n4 6 2 16\ndirect\n0.000005 0.256462 0.128998 Li\n0.500004 0.756376 0.628941 Li\n0.999999 0.741795 0.870809 Li\n0.499995 0.241616 0.370731 Li\n0.500009 0.001807 0.000119 V\n0.748035 0.251722 0.751987 V\n0.251963 0.251729 0.751990 V\n0.999996 0.501865 0.500050 V\n0.248105 0.751629 0.252069 V\n0.751894 0.751602 0.252047 V\n0.999987 0.004340 0.502882 Te\n0.500004 0.504177 0.003059 Te\n0.999988 0.532189 0.266769 O\n0.499963 0.032121 0.766847 O\n0.000017 0.468542 0.734613 O\n0.500041 0.968314 0.234704 O\n0.230803 0.745666 0.488054 O\n0.730617 0.245699 0.988222 O\n0.769184 0.745627 0.488050 O\n0.269276 0.245761 0.988141 O\n0.000039 0.974092 0.255987 O\n0.500078 0.473794 0.755656 O\n0.999931 0.020024 0.739281 O\n0.499944 0.519485 0.239122 O\n0.227769 0.253437 0.510118 O\n0.727875 0.753321 0.010344 O\n0.772246 0.253384 0.510097 O\n0.272234 0.753424 0.010313 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Te",
"O"
],
"chemical_system": "Li-O-Te-V",
"density": 4.289700364041115,
"density_atomic": 0.08564126354965827,
"volume": 326.94519953882354,
"volume_molar": 7.031821472961009,
"formula_full": "Li4 V6 Te2 O16",
"formula_reduced": "Li2V3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -210.97460134,
"energy_per_atom": -7.534807190714285,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.564000Z",
"spacegroup": 160
},
{
"id": "mp-1569230",
"created_at": "2022-09-04T14:40:08.068357Z",
"structure_string": "Li4 Co4 P8 O28\n1.0\n-0.031212 -0.002439 5.056300\n14.667856 -7.512654 2.438852\n2.944899 7.015872 2.505796\nLi Co P O\n4 4 8 28\ndirect\n0.999935 0.481072 0.378016 Li\n0.495842 0.978574 0.876479 Li\n0.891419 0.230366 0.126907 Li\n0.390719 0.730810 0.630019 Li\n0.729958 0.752693 0.250342 Co\n0.028183 0.506343 0.993528 Co\n0.226079 0.255375 0.743160 Co\n0.519582 0.003793 0.491653 Co\n0.405598 0.345649 0.044975 P\n0.905596 0.844838 0.542561 P\n0.955997 0.093480 0.792878 P\n0.460814 0.594922 0.292022 P\n0.087009 0.150925 0.449078 P\n0.596873 0.654275 0.953080 P\n0.558777 0.403653 0.701515 P\n0.050250 0.899532 0.199597 P\n0.008314 0.174923 0.869100 O\n0.513159 0.676642 0.370152 O\n0.197818 0.426345 0.120650 O\n0.693262 0.924392 0.618999 O\n0.330870 0.078148 0.383922 O\n0.838980 0.580598 0.888154 O\n0.445089 0.331103 0.636902 O\n0.951173 0.824470 0.131886 O\n0.646960 0.370615 0.871043 O\n0.144378 0.870119 0.369779 O\n0.862652 0.117744 0.618393 O\n0.368623 0.619392 0.118587 O\n0.243692 0.287395 0.971572 O\n0.744282 0.784891 0.470586 O\n0.246563 0.036223 0.719775 O\n0.749664 0.537257 0.222078 O\n0.193148 0.219848 0.532808 O\n0.704617 0.723289 0.034607 O\n0.306162 0.472582 0.784546 O\n0.791833 0.966916 0.282395 O\n0.555910 0.308979 0.163413 O\n0.053212 0.807724 0.661784 O\n0.725288 0.056234 0.911528 O\n0.228106 0.559578 0.413781 O\n0.805968 0.428581 0.571555 O\n0.291541 0.926182 0.067454 O\n0.944413 0.176299 0.319221 O\n0.459905 0.679719 0.820605 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.514880551768091,
"density_atomic": 0.06946724000936919,
"volume": 633.3920851622381,
"volume_molar": 8.669037029811147,
"formula_full": "Li4 Co4 P8 O28",
"formula_reduced": "LiCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -319.6262555,
"energy_per_atom": -7.264233079545455,
"energy_above_hull": null,
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"energy_uncorrected": -293.8382555,
"band_gap": 0.8244,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.844000Z",
"spacegroup": 1
},
{
"id": "mp-1176192",
"created_at": "2022-09-04T14:39:42.250249Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.988400 0.000000 0.000000\n0.393363 9.895809 0.000000\n0.383763 2.037627 9.791851\nLi Mn Co O\n9 2 5 16\ndirect\n0.006361 0.249685 0.128349 Li\n0.511264 0.752594 0.128755 Li\n0.499946 0.251668 0.375759 Li\n0.003769 0.748356 0.376174 Li\n0.007481 0.252504 0.622213 Li\n0.500815 0.738343 0.630994 Li\n0.490461 0.256020 0.867260 Li\n0.986179 0.745267 0.867349 Li\n0.015324 0.510502 0.749791 Li\n0.009710 0.000992 0.998591 Mn\n0.489623 0.500500 0.994426 Mn\n0.509184 0.998851 0.253096 Co\n0.986868 0.496017 0.252089 Co\n0.992268 0.999901 0.501551 Co\n0.510284 0.499253 0.509307 Co\n0.484359 0.000923 0.747741 Co\n0.547614 0.117321 0.071079 O\n0.973781 0.603867 0.065177 O\n0.993023 0.115065 0.320022 O\n0.528998 0.606741 0.320962 O\n0.478527 0.112568 0.567577 O\n0.043187 0.614461 0.554330 O\n0.026886 0.118501 0.813997 O\n0.502268 0.618535 0.827232 O\n0.460226 0.386995 0.185568 O\n0.023529 0.882328 0.182618 O\n0.972699 0.388818 0.432444 O\n0.510164 0.884391 0.431455 O\n0.502397 0.384543 0.666553 O\n0.952979 0.886336 0.682825 O\n0.010896 0.391571 0.946149 O\n0.468930 0.886580 0.928569 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.146039605034774,
"density_atomic": 0.11050836410322411,
"volume": 289.5708416252485,
"volume_molar": 5.449488650809105,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.84931539,
"energy_per_atom": -6.4952911059375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:39.166000Z",
"spacegroup": 1
},
{
"id": "mp-743819",
"created_at": "2022-09-04T14:39:47.882921Z",
"structure_string": "Ca20 Ti16 Nb2 Fe2 O60\n1.0\n5.436861 0.000000 0.000000\n-0.022611 5.533744 0.000000\n-0.030370 -0.049162 38.618135\nCa Ti Nb Fe O\n20 16 2 2 60\ndirect\n0.008171 0.951873 0.950746 Ca\n0.019032 0.967926 0.346309 Ca\n0.007312 0.968369 0.148306 Ca\n0.008710 0.967854 0.549149 Ca\n0.004303 0.945615 0.752878 Ca\n0.494180 0.464518 0.148173 Ca\n0.489728 0.452899 0.950495 Ca\n0.489348 0.462172 0.346262 Ca\n0.482268 0.457641 0.549832 Ca\n0.486991 0.447397 0.753117 Ca\n0.505820 0.535482 0.851827 Ca\n0.510272 0.547101 0.049505 Ca\n0.517732 0.542359 0.450168 Ca\n0.513009 0.552603 0.246883 Ca\n0.510652 0.537828 0.653738 Ca\n0.991829 0.048127 0.049254 Ca\n0.992688 0.031631 0.851694 Ca\n0.991290 0.032146 0.450851 Ca\n0.995697 0.054385 0.247122 Ca\n0.980968 0.032074 0.653691 Ca\n0.000000 0.500000 0.000000 Ti\n0.995793 0.516260 0.197431 Ti\n0.998635 0.512640 0.295369 Ti\n0.001365 0.487360 0.704631 Ti\n0.504557 0.986778 0.900843 Ti\n0.495443 0.013222 0.099157 Ti\n0.507773 0.988993 0.801799 Ti\n0.503308 0.008571 0.299042 Ti\n0.496692 0.991429 0.700958 Ti\n0.500000 0.000000 0.000000 Ti\n0.492227 0.011007 0.198201 Ti\n0.500000 0.000000 0.500000 Ti\n0.999918 0.483752 0.901889 Ti\n0.004207 0.483740 0.802569 Ti\n0.000082 0.516248 0.098111 Ti\n0.000000 0.500000 0.500000 Ti\n0.995981 0.497979 0.602016 Nb\n0.004019 0.502021 0.397984 Nb\n0.503459 0.001243 0.399268 Fe\n0.496541 0.998757 0.600732 Fe\n0.072331 0.477030 0.851667 O\n0.082594 0.480112 0.049338 O\n0.088980 0.486755 0.247695 O\n0.416189 0.971844 0.450819 O\n0.082808 0.477033 0.652484 O\n0.209445 0.210504 0.991845 O\n0.219257 0.213967 0.189734 O\n0.219494 0.219600 0.388767 O\n0.208415 0.214472 0.591509 O\n0.197637 0.205946 0.794082 O\n0.203061 0.211249 0.909538 O\n0.216009 0.210274 0.106887 O\n0.223170 0.221411 0.305680 O\n0.214985 0.218790 0.507906 O\n0.198776 0.204309 0.711179 O\n0.285501 0.710009 0.909528 O\n0.289343 0.710210 0.991652 O\n0.294544 0.710338 0.106710 O\n0.299035 0.714499 0.189655 O\n0.289676 0.717443 0.387610 O\n0.277896 0.701566 0.711953 O\n0.279583 0.717065 0.509912 O\n0.277411 0.714427 0.590741 O\n0.295848 0.721765 0.305923 O\n0.280255 0.703973 0.794089 O\n0.416410 0.976542 0.851864 O\n0.422671 0.979662 0.049359 O\n0.090899 0.491225 0.449843 O\n0.430495 0.985224 0.247257 O\n0.404902 0.968152 0.653606 O\n0.583590 0.023458 0.148136 O\n0.577329 0.020338 0.950641 O\n0.595098 0.031848 0.346394 O\n0.909101 0.508775 0.550157 O\n0.569505 0.014776 0.752743 O\n0.700965 0.285501 0.810345 O\n0.705456 0.289662 0.893290 O\n0.710657 0.289790 0.008348 O\n0.714499 0.289991 0.090472 O\n0.722589 0.285573 0.409259 O\n0.719745 0.296027 0.205911 O\n0.722104 0.298434 0.288047 O\n0.710324 0.282557 0.612390 O\n0.720417 0.282935 0.490088 O\n0.704152 0.278235 0.694077 O\n0.783991 0.789726 0.893113 O\n0.785015 0.781210 0.492094 O\n0.796939 0.788751 0.090462 O\n0.801224 0.795691 0.288821 O\n0.776830 0.778589 0.694320 O\n0.780743 0.786033 0.810266 O\n0.790555 0.789496 0.008155 O\n0.802363 0.794054 0.205918 O\n0.791585 0.785528 0.408491 O\n0.780506 0.780400 0.611233 O\n0.917406 0.519888 0.950662 O\n0.927669 0.522970 0.148333 O\n0.917192 0.522967 0.347516 O\n0.583811 0.028156 0.549181 O\n0.911020 0.513245 0.752305 O\n",
"nsites": 100,
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"elements": [
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"Nb",
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],
"chemical_system": "Ca-Fe-Nb-O-Ti",
"density": 4.037322062899037,
"density_atomic": 0.08606794023525904,
"volume": 1161.8728149722058,
"volume_molar": 6.996961636980059,
"formula_full": "Ca20 Ti16 Nb2 Fe2 O60",
"formula_reduced": "Ca10Ti8NbFeO30",
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"energy": -843.3801000099999,
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"updated_at": "2021-11-28T01:34:41.898000Z",
"spacegroup": 2
},
{
"id": "mp-1313454",
"created_at": "2022-09-04T14:43:56.930816Z",
"structure_string": "Li2 Mn2 Co6 O16\n1.0\n2.838867 4.913328 -0.002848\n-2.853617 1.643298 5.018793\n5.737980 -3.313363 5.043362\nLi Mn Co O\n2 2 6 16\ndirect\n0.000065 0.000004 0.500030 Li\n0.499993 0.500002 0.999991 Li\n0.500134 0.500072 0.499864 Mn\n0.999852 0.000001 0.000068 Mn\n0.499975 0.000017 0.999991 Co\n0.999960 0.500012 0.500014 Co\n0.248636 0.748374 0.246403 Co\n0.751409 0.251585 0.753629 Co\n0.750874 0.748489 0.246576 Co\n0.249045 0.251461 0.753491 Co\n0.499939 0.952878 0.230415 O\n0.000559 0.452089 0.747200 O\n0.500070 0.047156 0.769607 O\n0.999449 0.547945 0.252805 O\n0.753036 0.283529 0.524555 O\n0.253308 0.783121 0.019907 O\n0.248132 0.282444 0.524701 O\n0.746213 0.783146 0.019958 O\n0.999885 0.036463 0.766368 O\n0.499571 0.535298 0.264202 O\n0.000098 0.963574 0.233625 O\n0.500415 0.464751 0.735748 O\n0.751875 0.717568 0.475257 O\n0.253752 0.216763 0.980048 O\n0.246988 0.716523 0.475446 O\n0.746766 0.216735 0.980103 O\n",
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"elements": [
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],
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"density_atomic": 0.09189228902939525,
"volume": 282.9399536633907,
"volume_molar": 6.553477798418526,
"formula_full": "Li2 Mn2 Co6 O16",
"formula_reduced": "LiMnCo3O8",
"formula_anonymous": "ABC3D8",
"energy": -181.89432475,
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"updated_at": "2021-11-28T01:36:20.263000Z",
"spacegroup": 10
},
{
"id": "mp-1208509",
"created_at": "2022-09-04T14:41:47.808545Z",
"structure_string": "Ta4 Mn2 P12 O42\n1.0\n8.069843 0.000000 0.000000\n0.000000 6.667000 0.000000\n0.000000 6.491778 15.661810\nTa Mn P O\n4 2 12 42\ndirect\n0.978209 0.703098 0.833084 Ta\n0.021791 0.296902 0.166916 Ta\n0.478209 0.296902 0.666916 Ta\n0.521791 0.703098 0.333084 Ta\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.396145 0.818541 0.836891 P\n0.603855 0.181459 0.163109 P\n0.896145 0.181459 0.663109 P\n0.103855 0.818541 0.336891 P\n0.109393 0.546094 0.668428 P\n0.890607 0.453906 0.331572 P\n0.609393 0.453906 0.831572 P\n0.390607 0.546094 0.168428 P\n0.888805 0.792287 0.017587 P\n0.111195 0.207713 0.982413 P\n0.388805 0.207713 0.482413 P\n0.611195 0.792287 0.517587 P\n0.776882 0.822562 0.548748 O\n0.223118 0.177438 0.451252 O\n0.276882 0.177438 0.951252 O\n0.723118 0.822562 0.048748 O\n0.392797 0.235225 0.569591 O\n0.607203 0.764775 0.430409 O\n0.892797 0.764775 0.930409 O\n0.107203 0.235225 0.069591 O\n0.446111 0.596650 0.826524 O\n0.553889 0.403350 0.173476 O\n0.946111 0.403350 0.673476 O\n0.053889 0.596650 0.326524 O\n0.257391 0.384501 0.694317 O\n0.742609 0.615499 0.305683 O\n0.757391 0.615499 0.805683 O\n0.242609 0.384501 0.194317 O\n0.424504 0.998229 0.746102 O\n0.575496 0.001771 0.253898 O\n0.924504 0.001771 0.753898 O\n0.075496 0.998229 0.246102 O\n0.205931 0.792169 0.852017 O\n0.794069 0.207831 0.147983 O\n0.705931 0.207831 0.647983 O\n0.294069 0.792169 0.352017 O\n0.135058 0.723114 0.583797 O\n0.864942 0.276886 0.416203 O\n0.635058 0.276886 0.916203 O\n0.364942 0.723114 0.083797 O\n0.076276 0.626304 0.741597 O\n0.923724 0.373696 0.258403 O\n0.576276 0.373696 0.758403 O\n0.423724 0.626304 0.241597 O\n0.493240 0.853430 0.904545 O\n0.506760 0.146570 0.095455 O\n0.993240 0.146570 0.595455 O\n0.006760 0.853430 0.404545 O\n0.982796 0.598426 0.084245 O\n0.017204 0.401574 0.915755 O\n0.482796 0.401574 0.415755 O\n0.517204 0.598426 0.584245 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
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"density": 3.6995735021353457,
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"formula_full": "Ta4 Mn2 P12 O42",
"formula_reduced": "Ta2Mn(P2O7)3",
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"updated_at": "2021-11-28T01:35:23.773000Z",
"spacegroup": 14
},
{
"id": "mp-1174818",
"created_at": "2022-09-04T14:39:22.760240Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n1.440169 6.529281 0.000000\n-1.440169 6.529281 0.000000\n0.000000 2.232141 9.543639\nLi Mn Co O\n6 3 1 10\ndirect\n0.695145 0.695145 0.908200 Li\n0.101612 0.101612 0.699019 Li\n0.294918 0.294918 0.101975 Li\n0.905230 0.905230 0.298713 Li\n0.503116 0.503116 0.492868 Li\n0.600422 0.600422 0.200804 Li\n0.008712 0.008712 0.006307 Mn\n0.192520 0.192520 0.395310 Mn\n0.399429 0.399429 0.800232 Mn\n0.797975 0.797975 0.596807 Co\n0.548049 0.548049 0.867449 O\n0.945594 0.945594 0.664028 O\n0.139295 0.139295 0.044424 O\n0.747261 0.747261 0.266836 O\n0.336971 0.336971 0.460763 O\n0.861250 0.861250 0.941904 O\n0.252671 0.252671 0.729565 O\n0.453891 0.453891 0.134698 O\n0.062163 0.062163 0.356057 O\n0.653776 0.653776 0.534041 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 179.48279211351814,
"volume_molar": 5.404353190527121,
"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
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"energy": -136.04615163,
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"updated_at": "2021-11-28T01:34:34.868000Z",
"spacegroup": 8
}
]
}