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{
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"results": [
{
"id": "mp-780607",
"created_at": "2022-09-04T14:46:24.257585Z",
"structure_string": "Li6 Mn4 P6 O24\n1.0\n4.379694 7.357008 0.000000\n-4.379694 7.357008 0.000000\n0.000000 4.791938 7.275499\nLi Mn P O\n6 4 6 24\ndirect\n0.988391 0.514060 0.723199 Li\n0.845358 0.154642 0.000000 Li\n0.485940 0.011609 0.276801 Li\n0.167251 0.832749 0.500000 Li\n0.739259 0.657200 0.103088 Li\n0.342800 0.260741 0.896912 Li\n0.856603 0.356695 0.607407 Mn\n0.643305 0.143397 0.392593 Mn\n0.349540 0.857050 0.101745 Mn\n0.142950 0.650460 0.898255 Mn\n0.246198 0.051091 0.695336 P\n0.948909 0.753802 0.304664 P\n0.544922 0.455078 0.000000 P\n0.466324 0.533676 0.500000 P\n0.042904 0.251364 0.204765 P\n0.748636 0.957096 0.795235 P\n0.714282 0.995036 0.623193 O\n0.501674 0.373103 0.441735 O\n0.069803 0.234804 0.695295 O\n0.886879 0.208005 0.209082 O\n0.399696 0.069659 0.508299 O\n0.193398 0.882814 0.729311 O\n0.930341 0.600304 0.491701 O\n0.765196 0.930197 0.304705 O\n0.566118 0.261565 0.153112 O\n0.626897 0.498326 0.558265 O\n0.273606 0.551397 0.656075 O\n0.004964 0.285718 0.376807 O\n0.971811 0.702899 0.146730 O\n0.738435 0.433882 0.846888 O\n0.384363 0.488842 0.940368 O\n0.448603 0.726394 0.343925 O\n0.238967 0.089897 0.178595 O\n0.068795 0.419660 0.019733 O\n0.791995 0.113121 0.790918 O\n0.580340 0.931205 0.980267 O\n0.117186 0.806602 0.270689 O\n0.910103 0.761033 0.821405 O\n0.511158 0.615637 0.059632 O\n0.297101 0.028189 0.853270 O\n",
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"elements": [
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],
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"volume": 468.85416422618954,
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"formula_full": "Li6 Mn4 P6 O24",
"formula_reduced": "Li3Mn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -299.74824436,
"energy_per_atom": -7.493706109,
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"energy_uncorrected": -276.58824436,
"band_gap": 0.2421999999999999,
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"total_magnetization": 15.9993053,
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"updated_at": "2021-11-28T01:37:31.434000Z",
"spacegroup": 5
},
{
"id": "mp-764977",
"created_at": "2022-09-04T14:46:24.263904Z",
"structure_string": "Li8 Fe4 O4 F12\n1.0\n5.807090 0.000000 0.000000\n0.000000 5.290034 0.000000\n0.000000 1.239877 9.764468\nLi Fe O F\n8 4 4 12\ndirect\n0.402643 0.494411 0.259338 Li\n0.623105 0.738153 0.012724 Li\n0.597357 0.494411 0.759338 Li\n0.376895 0.738153 0.512724 Li\n0.127889 0.969588 0.246217 Li\n0.630007 0.008690 0.246569 Li\n0.872111 0.969588 0.746217 Li\n0.369993 0.008690 0.746569 Li\n0.863774 0.256842 0.998018 Fe\n0.136226 0.256842 0.498018 Fe\n0.106654 0.741771 0.998628 Fe\n0.893346 0.741771 0.498628 Fe\n0.129939 0.596180 0.397198 O\n0.889723 0.922671 0.103228 O\n0.870061 0.596180 0.897198 O\n0.110277 0.922671 0.603228 O\n0.356582 0.139980 0.358804 F\n0.892441 0.089512 0.374316 F\n0.125926 0.392684 0.110134 F\n0.625828 0.357215 0.126726 F\n0.643418 0.139980 0.858804 F\n0.107559 0.089512 0.874316 F\n0.874074 0.392684 0.610134 F\n0.374172 0.357215 0.626726 F\n0.621113 0.684150 0.381008 F\n0.368371 0.827284 0.133974 F\n0.378887 0.684150 0.881008 F\n0.631629 0.827284 0.633974 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.1603356997300223,
"density_atomic": 0.0933452932935745,
"volume": 299.96156219616705,
"volume_molar": 6.451466964767189,
"formula_full": "Li8 Fe4 O4 F12",
"formula_reduced": "Li2FeOF3",
"formula_anonymous": "ABC2D3",
"energy": -165.82811362,
"energy_per_atom": -5.922432629285715,
"energy_above_hull": null,
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"energy_uncorrected": -148.51211362,
"band_gap": 2.2428,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.393000Z",
"spacegroup": 7
},
{
"id": "mp-1235848",
"created_at": "2022-09-04T14:46:24.194584Z",
"structure_string": "Sr2 Li1 V2 Si4 O14\n1.0\n5.141191 0.000000 -1.867623\n-0.035479 7.192659 -0.097665\n-0.051375 -0.107711 7.868720\nSr Li V Si O\n2 1 2 4 14\ndirect\n0.200415 0.757726 0.396389 Sr\n0.804027 0.242274 0.603611 Sr\n0.123753 0.500000 0.000000 Li\n0.883616 0.759682 0.777196 V\n0.106420 0.240318 0.222804 V\n0.398611 0.475161 0.780207 Si\n0.618404 0.524839 0.219793 Si\n0.607968 0.974203 0.216604 Si\n0.391364 0.025797 0.783396 Si\n0.643940 0.751099 0.274924 O\n0.369016 0.248901 0.725076 O\n0.508880 0.500000 0.000000 O\n0.501510 0.000000 0.000000 O\n0.591804 0.561883 0.686487 O\n0.905317 0.438117 0.313513 O\n0.403827 0.058927 0.307399 O\n0.096428 0.941073 0.692601 O\n0.993423 0.256260 0.988454 O\n0.004970 0.743740 0.011546 O\n0.900727 0.058622 0.311978 O\n0.588749 0.941378 0.688022 O\n0.101352 0.551182 0.714624 O\n0.386728 0.448818 0.285376 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
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"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-Sr-V",
"density": 3.54964382473305,
"density_atomic": 0.07924892998607219,
"volume": 290.2247387320207,
"volume_molar": 7.599018385558489,
"formula_full": "Sr2 Li1 V2 Si4 O14",
"formula_reduced": "Sr2LiV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -184.05443084000004,
"energy_per_atom": -8.00236655826087,
"energy_above_hull": null,
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"energy_uncorrected": -171.03643084,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:37.499000Z",
"spacegroup": 5
},
{
"id": "mp-1246602",
"created_at": "2022-09-04T14:46:24.207088Z",
"structure_string": "Mg2 Co1 W3 S8\n1.0\n6.257352 0.191363 3.913932\n2.270700 5.832148 3.911436\n0.266889 0.181808 7.370450\nMg Co W S\n2 1 3 8\ndirect\n0.892178 0.891887 0.892532 Mg\n0.138578 0.138688 0.138429 Mg\n0.486027 0.486194 0.486108 Co\n0.532223 0.532018 0.939566 W\n0.939225 0.532401 0.531980 W\n0.532454 0.939441 0.531833 W\n0.759306 0.759850 0.760494 S\n0.255584 0.255808 0.714185 S\n0.255173 0.713990 0.256071 S\n0.713592 0.255754 0.256470 S\n0.714775 0.294497 0.713580 S\n0.295036 0.714276 0.713506 S\n0.271787 0.271531 0.270877 S\n0.714068 0.713660 0.294370 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Co",
"W",
"S"
],
"chemical_system": "Co-Mg-S-W",
"density": 5.914729928856054,
"density_atomic": 0.05446481647336408,
"volume": 257.04667538624085,
"volume_molar": 11.056937579042641,
"formula_full": "Mg2 Co1 W3 S8",
"formula_reduced": "Mg2CoW3S8",
"formula_anonymous": "AB2C3D8",
"energy": -95.59880076,
"energy_per_atom": -6.828485768571428,
"energy_above_hull": null,
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"energy_uncorrected": -91.57480076,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.018000Z",
"spacegroup": 160
},
{
"id": "mp-757391",
"created_at": "2022-09-04T14:46:24.219719Z",
"structure_string": "Li2 Cr4 O8\n1.0\n2.936391 4.996022 0.000000\n-2.936391 4.996022 0.000000\n0.000000 0.030596 5.087344\nLi Cr O\n2 4 8\ndirect\n0.859481 0.140519 0.250000 Li\n0.140519 0.859481 0.750000 Li\n0.389938 0.141185 0.750813 Cr\n0.610062 0.858815 0.249187 Cr\n0.858815 0.610062 0.749187 Cr\n0.141185 0.389938 0.250813 Cr\n0.735324 0.962521 0.570959 O\n0.509051 0.780873 0.907503 O\n0.264676 0.037479 0.429041 O\n0.780873 0.509051 0.407503 O\n0.962521 0.735324 0.070959 O\n0.490949 0.219127 0.092497 O\n0.219127 0.490949 0.592497 O\n0.037479 0.264676 0.929041 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.89211844484722,
"density_atomic": 0.09379262883547988,
"volume": 149.26546119692594,
"volume_molar": 6.420697270958615,
"formula_full": "Li2 Cr4 O8",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy": -112.45441812,
"energy_per_atom": -8.032458437142857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:34.730000Z",
"spacegroup": 15
},
{
"id": "mp-1177438",
"created_at": "2022-09-04T14:46:24.226113Z",
"structure_string": "Li4 Mn2 Cr3 Co3 O16\n1.0\n-5.830491 0.000000 0.000000\n2.877378 5.082602 0.000000\n-0.051632 -0.115111 -9.421778\nLi Mn Cr Co O\n4 2 3 3 16\ndirect\n0.667227 0.324636 0.895493 Li\n0.996827 0.007891 0.994260 Li\n0.994028 0.003778 0.495408 Li\n0.334881 0.664764 0.400416 Li\n0.669917 0.341014 0.483484 Mn\n0.332367 0.664859 0.983531 Mn\n0.831575 0.659054 0.211819 Cr\n0.341387 0.168232 0.212485 Cr\n0.170883 0.829387 0.713572 Cr\n0.831789 0.167713 0.211521 Co\n0.664838 0.833237 0.711617 Co\n0.173250 0.339463 0.711979 Co\n0.830470 0.670563 0.597354 O\n0.521364 0.480413 0.343920 O\n0.670548 0.328817 0.105689 O\n0.997959 0.002738 0.306665 O\n0.004492 0.013427 0.806093 O\n0.326032 0.171292 0.599974 O\n0.959191 0.477389 0.346522 O\n0.523620 0.041376 0.347976 O\n0.164017 0.833560 0.092387 O\n0.840478 0.177342 0.606042 O\n0.480809 0.953795 0.845142 O\n0.042333 0.511967 0.839352 O\n0.331400 0.653599 0.608374 O\n0.663960 0.834830 0.096955 O\n0.469924 0.507865 0.840613 O\n0.164732 0.337301 0.099195 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Mn",
"Cr",
"Co",
"O"
],
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"density": 4.320279252021425,
"density_atomic": 0.10028452736218353,
"volume": 279.20558371757926,
"volume_molar": 6.005054736161522,
"formula_full": "Li4 Mn2 Cr3 Co3 O16",
"formula_reduced": "Li4Mn2Cr3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -208.2941986,
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"updated_at": "2021-11-28T01:37:34.411000Z",
"spacegroup": 1
},
{
"id": "mp-1344975",
"created_at": "2022-09-04T14:46:24.234939Z",
"structure_string": "Li8 Mn2 O4 F6\n1.0\n5.107011 0.000000 0.000000\n-0.658715 5.221650 0.000000\n-1.817027 -2.823594 6.902891\nLi Mn O F\n8 2 4 6\ndirect\n0.495503 0.573434 0.317974 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.510321 0.204061 0.090768 Li\n0.997101 0.674546 0.591569 Li\n0.002899 0.325454 0.408431 Li\n0.489679 0.795939 0.909232 Li\n0.504497 0.426566 0.682026 Li\n0.981368 0.103891 0.798861 Mn\n0.018632 0.896109 0.201139 Mn\n0.226237 0.866284 0.039890 O\n0.758522 0.327576 0.566811 O\n0.241478 0.672424 0.433189 O\n0.773763 0.133716 0.960110 O\n0.741239 0.737765 0.747230 F\n0.765375 0.949561 0.341143 F\n0.737827 0.534952 0.150056 F\n0.262173 0.465048 0.849944 F\n0.234625 0.050439 0.658857 F\n0.258761 0.262235 0.252770 F\n",
"nsites": 20,
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"elements": [
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"O",
"F"
],
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"density": 3.097660668280011,
"density_atomic": 0.10864867350041314,
"volume": 184.07955988458477,
"volume_molar": 5.542765103319094,
"formula_full": "Li8 Mn2 O4 F6",
"formula_reduced": "Li4MnO2F3",
"formula_anonymous": "AB2C3D4",
"energy": -96.0149372,
"energy_per_atom": -4.80074686,
"energy_above_hull": null,
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"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.033000Z",
"spacegroup": 2
},
{
"id": "mp-27044",
"created_at": "2022-09-04T14:46:24.242931Z",
"structure_string": "Co1 P2 O7\n1.0\n4.046654 3.322172 0.000000\n-4.046654 3.322172 0.000000\n0.000000 0.857094 4.479348\nCo P O\n1 2 7\ndirect\n0.061761 0.938239 0.500000 Co\n0.197413 0.390909 0.911205 P\n0.609091 0.802587 0.088795 P\n0.480245 0.519755 0.000000 O\n0.029135 0.246396 0.201581 O\n0.753604 0.970865 0.798419 O\n0.082123 0.606941 0.760529 O\n0.800635 0.732092 0.300752 O\n0.393059 0.917877 0.239471 O\n0.267908 0.199365 0.699248 O\n",
"nsites": 10,
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"elements": [
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"P",
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],
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"density": 3.210789338958063,
"density_atomic": 0.08303037781406744,
"volume": 120.4378477283738,
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"formula_full": "Co1 P2 O7",
"formula_reduced": "CoP2O7",
"formula_anonymous": "AB2C7",
"energy": -73.18342061,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:29Z",
"spacegroup": 5
},
{
"id": "mp-567767",
"created_at": "2022-09-04T14:46:24.569969Z",
"structure_string": "Co2 C2 N4\n1.0\n1.555390 -2.694015 0.000000\n1.555390 2.694015 0.000000\n0.000000 0.000000 9.560123\nCo C N\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n0.666667 0.333333 0.379340 N\n0.333333 0.666667 0.620660 N\n0.666667 0.333333 0.120660 N\n0.333333 0.666667 0.879340 N\n",
"nsites": 8,
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"elements": [
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"C",
"N"
],
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"density": 4.101985500757625,
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"volume": 80.11849590507376,
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"formula_full": "Co2 C2 N4",
"formula_reduced": "CoCN2",
"formula_anonymous": "ABC2",
"energy": -64.71146765,
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"updated_at": "2021-11-28T01:37:35.557000Z",
"spacegroup": 194
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{
"id": "mp-753439",
"created_at": "2022-09-04T14:46:24.261686Z",
"structure_string": "Li6 Mn2 V2 P4 H4 O20\n1.0\n4.842520 -2.101602 5.037738\n6.082461 1.934697 -4.854320\n-2.046461 7.329879 0.038277\nLi Mn V P H O\n6 2 2 4 4 20\ndirect\n0.300574 0.832709 0.849087 Li\n0.800674 0.332643 0.849075 Li\n0.609484 0.820648 0.797852 Li\n0.109400 0.320693 0.797769 Li\n0.417776 0.177773 0.169342 Li\n0.917857 0.677679 0.169421 Li\n0.504698 0.497777 0.010561 Mn\n0.004767 0.997854 0.010714 Mn\n0.494309 0.503769 0.494236 V\n0.994329 0.003725 0.494361 V\n0.528792 0.848577 0.234548 P\n0.028681 0.348597 0.234509 P\n0.474954 0.149762 0.773940 P\n0.975048 0.649739 0.774009 P\n0.200541 0.854722 0.356930 H\n0.700546 0.354944 0.356727 H\n0.791871 0.125590 0.639174 H\n0.291845 0.625406 0.639137 H\n0.442357 0.615434 0.708436 O\n0.942362 0.115373 0.708571 O\n0.489195 0.735305 0.380501 O\n0.989319 0.235274 0.380574 O\n0.321351 0.009516 0.667480 O\n0.821512 0.509434 0.667518 O\n0.322297 0.938336 0.085340 O\n0.822141 0.438267 0.085237 O\n0.604895 0.745970 0.106554 O\n0.104889 0.245986 0.106578 O\n0.393035 0.253009 0.895014 O\n0.893117 0.753011 0.895007 O\n0.681240 0.057785 0.905910 O\n0.181342 0.557866 0.905941 O\n0.675616 0.990088 0.340903 O\n0.175417 0.490223 0.340757 O\n0.519516 0.271836 0.635663 O\n0.019472 0.771808 0.635616 O\n0.553904 0.387741 0.295335 O\n0.053982 0.887824 0.295387 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
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"V",
"P",
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],
"chemical_system": "H-Li-Mn-O-P-V",
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"density_atomic": 0.09576092564802584,
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"volume_molar": 6.288724465900304,
"formula_full": "Li6 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li3MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -273.88190756,
"energy_per_atom": -7.20741862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -253.40590756,
"band_gap": 2.0258,
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"is_magnetic": true,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.480000Z",
"spacegroup": 1
},
{
"id": "mp-1180797",
"created_at": "2022-09-04T14:46:24.262692Z",
"structure_string": "Mg8 Si4\n1.0\n10.735539 0.000000 0.000000\n0.000000 19.942582 0.000000\n0.000000 0.000000 23.156593\nMg Si\n8 4\ndirect\n0.250000 0.525458 0.340049 Mg\n0.250000 0.025458 0.159951 Mg\n0.750000 0.474542 0.659951 Mg\n0.750000 0.974542 0.840049 Mg\n0.250000 0.646503 0.234492 Mg\n0.250000 0.146503 0.265508 Mg\n0.750000 0.353497 0.765508 Mg\n0.750000 0.853497 0.734492 Mg\n0.250000 0.752820 0.624833 Si\n0.250000 0.252820 0.875167 Si\n0.750000 0.247180 0.375167 Si\n0.750000 0.747180 0.124833 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 0.10275407850777936,
"density_atomic": 0.0024204791336588792,
"volume": 4957.696116082764,
"volume_molar": 248.79953213629756,
"formula_full": "Mg8 Si4",
"formula_reduced": "Mg2Si",
"formula_anonymous": "AB2",
"energy": -3.5020612900000003,
"energy_per_atom": -0.2918384408333334,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -3.78606129,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.1378551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.005000Z",
"spacegroup": 62
},
{
"id": "mp-642871",
"created_at": "2022-09-04T14:46:24.282308Z",
"structure_string": "Ce4 B4 Mo4 O24\n1.0\n4.174369 0.000000 0.000000\n0.000000 10.325960 0.000000\n0.000000 5.315085 10.827342\nCe B Mo O\n4 4 4 24\ndirect\n0.214597 0.801609 0.031797 Ce\n0.785403 0.198391 0.968203 Ce\n0.285403 0.801609 0.531797 Ce\n0.714597 0.198391 0.468203 Ce\n0.833773 0.996359 0.309378 B\n0.333773 0.003641 0.190622 B\n0.666227 0.996359 0.809378 B\n0.166227 0.003641 0.690622 B\n0.807201 0.645351 0.318796 Mo\n0.192799 0.354649 0.681204 Mo\n0.307201 0.354649 0.181204 Mo\n0.692799 0.645351 0.818796 Mo\n0.766610 0.455400 0.892562 O\n0.775013 0.736274 0.915345 O\n0.275013 0.263726 0.584655 O\n0.777240 0.743686 0.649665 O\n0.224987 0.263726 0.084655 O\n0.659990 0.030652 0.200151 O\n0.734602 0.337556 0.197830 O\n0.840010 0.030652 0.700151 O\n0.270169 0.002759 0.585604 O\n0.222760 0.256314 0.350335 O\n0.340010 0.969348 0.799849 O\n0.724987 0.736274 0.415345 O\n0.234602 0.662444 0.302170 O\n0.729831 0.997241 0.414396 O\n0.765398 0.337556 0.697830 O\n0.770169 0.997241 0.914396 O\n0.733390 0.455400 0.392562 O\n0.233390 0.544600 0.107438 O\n0.159990 0.969348 0.299849 O\n0.229831 0.002759 0.085604 O\n0.277240 0.256314 0.850335 O\n0.265398 0.662444 0.802170 O\n0.722760 0.743686 0.149665 O\n0.266610 0.544600 0.607438 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"B",
"Mo",
"O"
],
"chemical_system": "B-Ce-Mo-O",
"density": 4.8796321766434945,
"density_atomic": 0.07713640082736939,
"volume": 466.7057266590347,
"volume_molar": 7.807132165107755,
"formula_full": "Ce4 B4 Mo4 O24",
"formula_reduced": "CeBMoO6",
"formula_anonymous": "ABCD6",
"energy": -312.61058718999993,
"energy_per_atom": -8.683627421944443,
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"updated_at": "2021-11-28T01:37:33.343000Z",
"spacegroup": 14
}
]
}