HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=6",
"results": [
{
"id": "mp-1213345",
"created_at": "2022-09-04T14:47:39.983019Z",
"structure_string": "Li4 Eu24 B12 O56\n1.0\n6.447335 -0.000905 -5.823439\n-6.474300 -0.001042 -6.537079\n0.000032 16.067286 0.002533\nLi Eu B O\n4 24 12 56\ndirect\n0.679597 0.560440 0.396115 Li\n0.320393 0.439592 0.603933 Li\n0.820331 0.939607 0.896083 Li\n0.179701 0.060443 0.103910 Li\n0.141356 0.696091 0.177524 Eu\n0.858630 0.303878 0.822436 Eu\n0.358853 0.803799 0.677585 Eu\n0.641437 0.196184 0.322561 Eu\n0.958936 0.950101 0.675636 Eu\n0.041108 0.050020 0.324401 Eu\n0.540946 0.549898 0.175664 Eu\n0.459055 0.449918 0.824323 Eu\n0.730406 0.576641 0.644484 Eu\n0.269492 0.423297 0.355572 Eu\n0.769489 0.923229 0.144436 Eu\n0.230530 0.076828 0.855564 Eu\n0.052954 0.715011 0.486590 Eu\n0.947127 0.284886 0.513440 Eu\n0.447056 0.784963 0.986528 Eu\n0.552844 0.214999 0.013397 Eu\n0.700750 0.935204 0.495503 Eu\n0.299326 0.064848 0.504506 Eu\n0.799210 0.564728 0.995427 Eu\n0.200770 0.435146 0.004450 Eu\n0.422355 0.831474 0.334695 Eu\n0.577629 0.168461 0.665371 Eu\n0.077567 0.668252 0.834706 Eu\n0.922537 0.331793 0.165232 Eu\n0.429768 0.972990 0.173239 B\n0.570208 0.027020 0.826705 B\n0.070201 0.527060 0.673331 B\n0.929968 0.473018 0.326718 B\n0.063781 0.855349 0.000686 B\n0.936135 0.144620 0.999263 B\n0.436106 0.644612 0.500719 B\n0.563874 0.355357 0.499357 B\n0.820176 0.779011 0.306827 B\n0.179892 0.221018 0.693235 B\n0.679866 0.720976 0.806824 B\n0.320106 0.279005 0.193136 B\n0.936888 0.822139 0.250341 O\n0.063157 0.177863 0.749644 O\n0.563082 0.677904 0.750341 O\n0.436926 0.322079 0.249677 O\n0.704940 0.402773 0.532490 O\n0.295062 0.597226 0.467522 O\n0.794996 0.097153 0.032520 O\n0.205073 0.902839 0.967485 O\n0.844158 0.781040 0.578974 O\n0.155849 0.218907 0.421039 O\n0.655836 0.719084 0.078995 O\n0.344123 0.281024 0.920997 O\n0.031132 0.882088 0.083184 O\n0.968839 0.117918 0.916817 O\n0.468779 0.617911 0.583161 O\n0.531226 0.382050 0.416819 O\n0.464164 0.990139 0.090019 O\n0.535824 0.009833 0.909976 O\n0.035863 0.509856 0.590030 O\n0.964097 0.490144 0.409959 O\n0.286804 0.925812 0.203400 O\n0.713174 0.074211 0.796613 O\n0.213132 0.574195 0.703351 O\n0.786765 0.425718 0.296617 O\n0.457173 0.282092 0.549815 O\n0.542877 0.717971 0.450152 O\n0.042863 0.217973 0.049876 O\n0.957196 0.782107 0.950175 O\n0.193223 0.897573 0.402097 O\n0.806734 0.102426 0.597906 O\n0.306741 0.602542 0.902111 O\n0.693286 0.397510 0.097933 O\n0.008927 0.532690 0.089248 O\n0.991157 0.467332 0.910763 O\n0.491061 0.967347 0.589238 O\n0.508876 0.032731 0.410708 O\n0.163411 0.875552 0.585755 O\n0.836551 0.124429 0.414180 O\n0.336641 0.624443 0.085767 O\n0.663297 0.375635 0.914173 O\n0.153235 0.876793 0.768275 O\n0.846695 0.123129 0.231727 O\n0.346817 0.623285 0.268291 O\n0.653197 0.376748 0.731666 O\n0.821101 0.769954 0.776111 O\n0.178818 0.230001 0.223932 O\n0.678878 0.730052 0.276094 O\n0.321031 0.269988 0.723899 O\n0.850131 0.798624 0.390647 O\n0.149816 0.201385 0.609350 O\n0.649770 0.701400 0.890663 O\n0.350200 0.298616 0.109337 O\n0.547171 0.996678 0.230947 O\n0.452835 0.003341 0.769053 O\n0.952866 0.503346 0.730967 O\n0.047069 0.496631 0.269060 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Eu",
"B",
"O"
],
"chemical_system": "B-Eu-Li-O",
"density": 6.083981932055686,
"density_atomic": 0.07482675347301676,
"volume": 1282.9635864747027,
"volume_molar": 8.04811177885947,
"formula_full": "Li4 Eu24 B12 O56",
"formula_reduced": "LiEu6B3O14",
"formula_anonymous": "AB3C6D14",
"energy": -906.67588132,
"energy_per_atom": -9.444540430416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.20388132,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 144.0017984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.811000Z",
"spacegroup": 14
},
{
"id": "mp-1196416",
"created_at": "2022-09-04T14:40:17.096024Z",
"structure_string": "Eu24 Si16 B8 O80\n1.0\n0.000000 -7.140278 0.000000\n-9.857016 0.000000 0.000000\n0.000000 0.000000 -23.260441\nEu Si B O\n24 16 8 80\ndirect\n0.821061 0.364594 0.834806 Eu\n0.678939 0.864594 0.165194 Eu\n0.321061 0.635406 0.665194 Eu\n0.178939 0.135406 0.334806 Eu\n0.178939 0.635406 0.165194 Eu\n0.321061 0.135406 0.834806 Eu\n0.678939 0.364594 0.334806 Eu\n0.821061 0.864594 0.665194 Eu\n0.091604 0.768541 0.817537 Eu\n0.408396 0.268541 0.182463 Eu\n0.591604 0.231459 0.682463 Eu\n0.908396 0.731459 0.317537 Eu\n0.908396 0.231459 0.182463 Eu\n0.591604 0.731459 0.817537 Eu\n0.408396 0.768541 0.317537 Eu\n0.091604 0.268541 0.682463 Eu\n0.861976 0.009396 0.927022 Eu\n0.638024 0.509396 0.072978 Eu\n0.361976 0.990604 0.572978 Eu\n0.138024 0.490604 0.427022 Eu\n0.138024 0.990604 0.072978 Eu\n0.361976 0.490604 0.927022 Eu\n0.638024 0.009396 0.427022 Eu\n0.861976 0.509396 0.572978 Eu\n0.857874 0.623041 0.921929 Si\n0.642126 0.123041 0.078071 Si\n0.357874 0.376959 0.578071 Si\n0.142126 0.876959 0.421929 Si\n0.142126 0.376959 0.078071 Si\n0.357874 0.876959 0.921929 Si\n0.642126 0.623041 0.421929 Si\n0.857874 0.123041 0.578071 Si\n0.813962 0.060658 0.778887 Si\n0.686038 0.560658 0.221113 Si\n0.313962 0.939342 0.721113 Si\n0.186038 0.439342 0.278887 Si\n0.186038 0.939342 0.221113 Si\n0.313962 0.439342 0.778887 Si\n0.686038 0.060658 0.278887 Si\n0.813962 0.560658 0.721113 Si\n0.661634 0.254965 0.971607 B\n0.838366 0.754965 0.028393 B\n0.161634 0.745035 0.528393 B\n0.338366 0.245035 0.471607 B\n0.338366 0.745035 0.028393 B\n0.161634 0.245035 0.971607 B\n0.838366 0.254965 0.471607 B\n0.661634 0.754965 0.528393 B\n0.867492 0.098148 0.711367 O\n0.632508 0.598148 0.288633 O\n0.367492 0.901852 0.788633 O\n0.132508 0.401852 0.211367 O\n0.132508 0.901852 0.288633 O\n0.367492 0.401852 0.711367 O\n0.632508 0.098148 0.211367 O\n0.867492 0.598148 0.788633 O\n0.853832 0.774264 0.891201 O\n0.646168 0.274264 0.108799 O\n0.353832 0.225736 0.608799 O\n0.146168 0.725736 0.391201 O\n0.146168 0.225736 0.108799 O\n0.353832 0.725736 0.891201 O\n0.646168 0.774264 0.391201 O\n0.853832 0.274264 0.608799 O\n0.794933 0.394365 0.721726 O\n0.705067 0.894365 0.278274 O\n0.294933 0.605635 0.778274 O\n0.205067 0.105635 0.221726 O\n0.205067 0.605635 0.278274 O\n0.294933 0.105635 0.721726 O\n0.705067 0.394365 0.221726 O\n0.794933 0.894365 0.778274 O\n0.661965 0.137502 0.007067 O\n0.838035 0.637502 0.992933 O\n0.161965 0.862498 0.492933 O\n0.338035 0.362498 0.507067 O\n0.338035 0.862498 0.992933 O\n0.161965 0.362498 0.007067 O\n0.838035 0.137502 0.507067 O\n0.661965 0.637502 0.492933 O\n0.582945 0.372678 0.990349 O\n0.917055 0.872678 0.009651 O\n0.082945 0.627322 0.509651 O\n0.417055 0.127322 0.490349 O\n0.417055 0.627322 0.009651 O\n0.082945 0.127322 0.990349 O\n0.917055 0.372678 0.490349 O\n0.582945 0.872678 0.509651 O\n0.673396 0.547939 0.894205 O\n0.826604 0.047939 0.105795 O\n0.173396 0.452061 0.605795 O\n0.326604 0.952061 0.394205 O\n0.326604 0.452061 0.105795 O\n0.173396 0.952061 0.894205 O\n0.826604 0.547939 0.394205 O\n0.673396 0.047939 0.605795 O\n0.625703 0.154451 0.789054 O\n0.874297 0.654451 0.210946 O\n0.125703 0.845549 0.710946 O\n0.374297 0.345549 0.289054 O\n0.374297 0.845549 0.210946 O\n0.125703 0.345549 0.789054 O\n0.874297 0.154451 0.289054 O\n0.625703 0.654451 0.710946 O\n0.962532 0.108993 0.828077 O\n0.537468 0.608993 0.171923 O\n0.462532 0.891007 0.671923 O\n0.037468 0.391007 0.328077 O\n0.037468 0.891007 0.171923 O\n0.462532 0.391007 0.828077 O\n0.537468 0.108993 0.328077 O\n0.962532 0.608993 0.671923 O\n0.744173 0.240459 0.919007 O\n0.755827 0.740459 0.080993 O\n0.244173 0.759541 0.580993 O\n0.255827 0.259541 0.419007 O\n0.255827 0.759541 0.080993 O\n0.244173 0.259541 0.919007 O\n0.755827 0.240459 0.419007 O\n0.744173 0.740459 0.580993 O\n0.039757 0.536862 0.900639 O\n0.460243 0.036862 0.099361 O\n0.539757 0.463138 0.599361 O\n0.960243 0.963138 0.400639 O\n0.960243 0.463138 0.099361 O\n0.539757 0.963138 0.900639 O\n0.460243 0.536862 0.400639 O\n0.039757 0.036862 0.599361 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Eu",
"Si",
"B",
"O"
],
"chemical_system": "B-Eu-O-Si",
"density": 5.541116986639818,
"density_atomic": 0.0781864406537223,
"volume": 1637.1125086368309,
"volume_molar": 7.702282786693524,
"formula_full": "Eu24 Si16 B8 O80",
"formula_reduced": "Eu3Si2BO10",
"formula_anonymous": "AB2C3D10",
"energy": -1193.35322963,
"energy_per_atom": -9.323072106484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1138.39322963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 144.0014153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.852000Z",
"spacegroup": 61
},
{
"id": "mp-697842",
"created_at": "2022-09-04T14:47:00.466940Z",
"structure_string": "Mn10 Fe20 O40\n1.0\n5.336566 0.001266 3.057717\n1.795270 4.981123 3.030539\n0.101027 -0.072935 30.395750\nMn Fe O\n10 20 40\ndirect\n0.125585 0.128470 0.024810 Mn\n0.002381 0.500143 0.099514 Mn\n0.128669 0.127284 0.224312 Mn\n0.128352 0.122436 0.425415 Mn\n0.000682 0.497553 0.500560 Mn\n0.120620 0.124349 0.627158 Mn\n0.002588 0.501439 0.299683 Mn\n0.122237 0.127152 0.825253 Mn\n0.998346 0.502359 0.700177 Mn\n0.878815 0.874438 0.973800 Mn\n0.502299 0.001466 0.099341 Fe\n0.500029 0.503541 0.999434 Fe\n0.500882 0.499626 0.099371 Fe\n0.497122 0.005267 0.299203 Fe\n0.501837 0.498678 0.199326 Fe\n0.498962 0.500552 0.298789 Fe\n0.877569 0.875318 0.175025 Fe\n0.498899 0.001195 0.500524 Fe\n0.497350 0.496890 0.401208 Fe\n0.499029 0.495707 0.500690 Fe\n0.869269 0.876801 0.374784 Fe\n0.499789 0.502585 0.600433 Fe\n0.497639 0.501215 0.699990 Fe\n0.875273 0.872543 0.575482 Fe\n0.500283 0.497084 0.800101 Fe\n0.497277 0.001283 0.700337 Fe\n0.500532 0.499565 0.900134 Fe\n0.867712 0.878192 0.775951 Fe\n0.499613 0.999521 0.900443 Fe\n0.998937 0.500570 0.899937 Fe\n0.261870 0.274764 0.051888 O\n0.261241 0.266580 0.141381 O\n0.284367 0.716530 0.048981 O\n0.709425 0.263920 0.050694 O\n0.272175 0.257958 0.251759 O\n0.284930 0.741584 0.147492 O\n0.739976 0.733968 0.057842 O\n0.270882 0.258719 0.342899 O\n0.283726 0.716213 0.250103 O\n0.721357 0.278181 0.149442 O\n0.713438 0.256911 0.252762 O\n0.748386 0.730309 0.146208 O\n0.260007 0.266007 0.453507 O\n0.265140 0.744143 0.349978 O\n0.724502 0.739574 0.258759 O\n0.722862 0.264749 0.351439 O\n0.282337 0.250850 0.544030 O\n0.262466 0.707389 0.453224 O\n0.711945 0.261725 0.451769 O\n0.729823 0.746040 0.350793 O\n0.288076 0.740968 0.546758 O\n0.259182 0.268648 0.653040 O\n0.727483 0.754564 0.451771 O\n0.737587 0.289327 0.546891 O\n0.280288 0.717730 0.650489 O\n0.261869 0.262689 0.742642 O\n0.713162 0.258923 0.652286 O\n0.743941 0.737049 0.545810 O\n0.284737 0.739706 0.748406 O\n0.263827 0.260190 0.853281 O\n0.723270 0.278277 0.749156 O\n0.736480 0.741398 0.656751 O\n0.267773 0.268540 0.941795 O\n0.266836 0.707032 0.854204 O\n0.708308 0.263215 0.853704 O\n0.741548 0.732124 0.747569 O\n0.295744 0.732677 0.947230 O\n0.728108 0.295090 0.947254 O\n0.738963 0.728505 0.856955 O\n0.733389 0.734011 0.947871 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.744605340153001,
"density_atomic": 0.08672442673600418,
"volume": 807.1543697035366,
"volume_molar": 6.943996042005396,
"formula_full": "Mn10 Fe20 O40",
"formula_reduced": "Mn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -581.53409394,
"energy_per_atom": -8.307629913428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.25409394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 144.0013488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.703000Z",
"spacegroup": 1
},
{
"id": "mp-1099946",
"created_at": "2022-09-04T14:40:33.254295Z",
"structure_string": "Sr28 Ca4 Fe28 Co4 O80\n1.0\n0.006285 -0.002447 11.073954\n11.431692 0.009055 0.006426\n-5.706682 15.752313 -5.543279\nSr Ca Fe Co O\n28 4 28 4 80\ndirect\n0.305597 0.064192 0.609325 Sr\n0.306058 0.563582 0.609514 Sr\n0.806901 0.064104 0.609613 Sr\n0.807880 0.565280 0.108451 Sr\n0.806731 0.563798 0.609448 Sr\n0.195854 0.434341 0.388974 Sr\n0.195024 0.438967 0.892900 Sr\n0.196533 0.935612 0.387804 Sr\n0.197250 0.936632 0.893250 Sr\n0.695833 0.435765 0.389594 Sr\n0.703179 0.439729 0.893332 Sr\n0.694775 0.935455 0.389627 Sr\n0.699639 0.934557 0.893603 Sr\n0.055913 0.293350 0.109984 Sr\n0.056631 0.296162 0.609433 Sr\n0.056527 0.796166 0.609172 Sr\n0.557695 0.291124 0.109532 Sr\n0.555051 0.295761 0.608912 Sr\n0.558759 0.796567 0.109163 Sr\n0.555497 0.795999 0.609082 Sr\n0.445633 0.202070 0.386529 Sr\n0.447747 0.204326 0.892528 Sr\n0.445517 0.703181 0.387088 Sr\n0.452089 0.708522 0.893846 Sr\n0.944659 0.202278 0.387801 Sr\n0.949723 0.206778 0.893018 Sr\n0.945146 0.703863 0.388762 Sr\n0.946729 0.706339 0.894029 Sr\n0.296460 0.065588 0.105491 Ca\n0.297051 0.567243 0.105305 Ca\n0.797702 0.064573 0.105254 Ca\n0.048504 0.786693 0.105901 Ca\n0.003136 0.999531 0.498171 Fe\n0.003416 0.499551 0.499137 Fe\n0.503530 0.000450 0.500028 Fe\n0.506066 0.502487 0.002957 Fe\n0.503894 0.500391 0.499911 Fe\n0.256657 0.251828 0.004797 Fe\n0.252585 0.248525 0.497786 Fe\n0.256413 0.754067 0.006454 Fe\n0.253321 0.749594 0.498924 Fe\n0.756110 0.248444 0.001436 Fe\n0.753137 0.249639 0.499414 Fe\n0.753769 0.750169 0.500581 Fe\n0.104605 0.085791 0.246426 Fe\n0.108591 0.091837 0.751538 Fe\n0.110557 0.592487 0.250461 Fe\n0.108893 0.592361 0.751775 Fe\n0.605088 0.089037 0.248786 Fe\n0.608908 0.091286 0.751279 Fe\n0.603484 0.589290 0.246582 Fe\n0.608283 0.590501 0.749705 Fe\n0.356720 0.408359 0.246474 Fe\n0.358909 0.410173 0.751471 Fe\n0.350350 0.907236 0.244303 Fe\n0.357742 0.908929 0.748566 Fe\n0.857219 0.406807 0.248571 Fe\n0.857668 0.409021 0.748397 Fe\n0.858402 0.912943 0.248537 Fe\n0.857742 0.908751 0.749445 Fe\n0.008076 0.002231 0.007461 Co\n0.008774 0.503054 0.006029 Co\n0.506667 0.002427 0.004750 Co\n0.759329 0.755698 0.006172 Co\n0.124290 0.122516 0.491818 O\n0.125691 0.121433 0.994171 O\n0.123315 0.621314 0.490493 O\n0.125401 0.622091 0.996727 O\n0.622451 0.121555 0.491212 O\n0.625517 0.121335 0.993265 O\n0.622941 0.622061 0.490793 O\n0.624973 0.621529 0.992641 O\n0.135651 0.386500 0.014134 O\n0.132216 0.376913 0.507114 O\n0.134722 0.881333 0.015652 O\n0.131727 0.877922 0.507106 O\n0.633968 0.375811 0.009079 O\n0.630972 0.377777 0.507292 O\n0.633095 0.887400 0.012457 O\n0.630321 0.877679 0.506325 O\n0.373951 0.119582 0.491483 O\n0.376830 0.118216 0.994666 O\n0.373510 0.618612 0.490180 O\n0.373848 0.620681 0.993956 O\n0.873441 0.119119 0.490763 O\n0.876908 0.117659 0.995086 O\n0.873374 0.619404 0.490536 O\n0.884206 0.614443 0.994785 O\n0.382475 0.383749 0.012805 O\n0.380847 0.378483 0.505334 O\n0.383236 0.886479 0.013684 O\n0.382183 0.880466 0.506739 O\n0.887283 0.382836 0.010499 O\n0.881663 0.379717 0.506858 O\n0.891736 0.889041 0.018277 O\n0.881101 0.879692 0.506218 O\n0.102479 0.105803 0.146615 O\n0.081088 0.094809 0.640256 O\n0.094265 0.609056 0.146810 O\n0.081369 0.594723 0.639939 O\n0.602390 0.102836 0.147178 O\n0.581581 0.094112 0.639698 O\n0.587297 0.596320 0.139473 O\n0.578685 0.592598 0.637446 O\n0.442259 0.406340 0.357611 O\n0.441710 0.404194 0.860830 O\n0.436184 0.907796 0.356551 O\n0.442156 0.896881 0.853426 O\n0.940654 0.404087 0.359658 O\n0.942526 0.397026 0.853491 O\n0.943639 0.909690 0.360157 O\n0.942697 0.896585 0.854567 O\n0.332337 0.285050 0.139697 O\n0.331767 0.296161 0.640041 O\n0.335297 0.784749 0.139550 O\n0.329102 0.794975 0.636486 O\n0.832375 0.287900 0.140106 O\n0.829769 0.294870 0.636734 O\n0.842175 0.793163 0.144291 O\n0.828592 0.795487 0.636691 O\n0.189274 0.198467 0.359575 O\n0.192254 0.205459 0.862407 O\n0.192196 0.705939 0.361942 O\n0.192155 0.704915 0.862462 O\n0.685654 0.203230 0.360986 O\n0.694324 0.204630 0.861805 O\n0.685730 0.703400 0.358018 O\n0.695319 0.704816 0.856905 O\n0.425256 0.057182 0.239537 O\n0.435308 0.062587 0.750080 O\n0.426163 0.558920 0.240176 O\n0.435485 0.561625 0.751012 O\n0.926715 0.063910 0.241672 O\n0.935237 0.061566 0.750416 O\n0.937057 0.556876 0.248839 O\n0.935576 0.562193 0.750517 O\n0.186342 0.439875 0.249569 O\n0.185271 0.439859 0.750508 O\n0.173735 0.928013 0.241205 O\n0.184958 0.940072 0.750584 O\n0.685092 0.440306 0.249402 O\n0.684301 0.438176 0.749322 O\n0.685300 0.938397 0.250629 O\n0.684732 0.939535 0.750390 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.739618023736249,
"density_atomic": 0.07219618898138654,
"volume": 1994.5651153016645,
"volume_molar": 8.34135547175851,
"formula_full": "Sr28 Ca4 Fe28 Co4 O80",
"formula_reduced": "Sr7CaFe7CoO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1053.95582541,
"energy_per_atom": -7.319137676458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -929.27582541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 144.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.772000Z",
"spacegroup": 1
},
{
"id": "mp-1076172",
"created_at": "2022-09-04T14:39:09.316822Z",
"structure_string": "La28 Sm4 Mn16 Fe16 O80\n1.0\n-0.006804 0.001334 11.075855\n11.855805 0.002749 -0.006997\n-5.920659 15.898421 -5.532324\nLa Sm Mn Fe O\n28 4 16 16 80\ndirect\n0.300012 0.065028 0.110417 La\n0.302127 0.065130 0.609296 La\n0.302376 0.565599 0.609933 La\n0.802226 0.065790 0.609774 La\n0.801483 0.564858 0.108773 La\n0.802409 0.565488 0.609979 La\n0.193016 0.433494 0.389651 La\n0.191606 0.436120 0.892119 La\n0.191531 0.933923 0.388485 La\n0.192460 0.935249 0.890268 La\n0.693060 0.434375 0.389836 La\n0.692186 0.934171 0.389732 La\n0.691635 0.935075 0.890721 La\n0.051786 0.294249 0.110030 La\n0.052267 0.294764 0.609911 La\n0.052256 0.794273 0.609605 La\n0.554111 0.292939 0.109799 La\n0.553003 0.295316 0.611430 La\n0.548738 0.794276 0.110228 La\n0.552578 0.793662 0.609584 La\n0.442850 0.205722 0.389968 La\n0.445452 0.207066 0.890576 La\n0.440967 0.705038 0.388443 La\n0.441296 0.704660 0.890335 La\n0.941519 0.204365 0.388294 La\n0.940378 0.206766 0.890435 La\n0.942017 0.705324 0.388998 La\n0.941341 0.705028 0.890944 La\n0.297633 0.567889 0.108983 Sm\n0.799721 0.065543 0.108317 Sm\n0.691054 0.433440 0.891815 Sm\n0.050652 0.793234 0.109213 Sm\n0.105285 0.094991 0.247693 Mn\n0.110130 0.099177 0.751046 Mn\n0.110043 0.598010 0.248297 Mn\n0.108968 0.596969 0.750466 Mn\n0.610566 0.096252 0.249015 Mn\n0.609618 0.098580 0.750347 Mn\n0.605936 0.596881 0.248097 Mn\n0.610040 0.596936 0.751949 Mn\n0.358697 0.403613 0.248266 Mn\n0.360965 0.402526 0.750911 Mn\n0.355887 0.900769 0.248485 Mn\n0.359581 0.903005 0.750409 Mn\n0.859266 0.401262 0.248988 Mn\n0.857628 0.402890 0.751582 Mn\n0.859600 0.901917 0.247076 Mn\n0.859548 0.902924 0.750817 Mn\n0.005204 0.999280 0.001391 Fe\n0.004914 0.000004 0.499503 Fe\n0.005357 0.501641 0.001411 Fe\n0.005279 0.499731 0.499656 Fe\n0.505567 0.999796 0.000630 Fe\n0.504560 0.999933 0.499685 Fe\n0.505375 0.500621 0.000818 Fe\n0.505310 0.499981 0.499919 Fe\n0.256866 0.252096 0.001593 Fe\n0.254952 0.249462 0.499647 Fe\n0.254188 0.751158 0.000958 Fe\n0.255186 0.749951 0.499795 Fe\n0.756049 0.249200 0.000491 Fe\n0.754963 0.249872 0.499896 Fe\n0.755733 0.750074 0.001128 Fe\n0.754641 0.749873 0.499514 Fe\n0.114729 0.116720 0.477195 O\n0.114917 0.119105 0.978096 O\n0.114994 0.617130 0.477437 O\n0.114294 0.621647 0.981466 O\n0.614815 0.116756 0.477399 O\n0.616514 0.116886 0.978522 O\n0.615343 0.617380 0.478427 O\n0.614748 0.614317 0.975622 O\n0.141130 0.388067 0.025320 O\n0.137559 0.382299 0.521687 O\n0.135208 0.882213 0.026390 O\n0.136854 0.882200 0.520764 O\n0.636523 0.380424 0.019853 O\n0.637109 0.381871 0.521684 O\n0.639183 0.884786 0.024303 O\n0.637119 0.882574 0.521538 O\n0.364879 0.110606 0.477963 O\n0.366761 0.111498 0.978680 O\n0.365516 0.611032 0.478014 O\n0.363551 0.610748 0.979403 O\n0.865310 0.111278 0.478354 O\n0.864896 0.108695 0.979894 O\n0.865477 0.610953 0.477875 O\n0.860542 0.605781 0.974766 O\n0.387834 0.395211 0.026099 O\n0.387308 0.388696 0.520939 O\n0.385131 0.889644 0.021772 O\n0.387506 0.889124 0.521981 O\n0.886228 0.388109 0.020069 O\n0.887554 0.389362 0.521770 O\n0.889351 0.892132 0.028913 O\n0.886625 0.888806 0.520635 O\n0.098661 0.119186 0.139727 O\n0.095227 0.116481 0.639256 O\n0.103595 0.619889 0.139213 O\n0.095442 0.616369 0.639429 O\n0.605697 0.115698 0.139614 O\n0.595624 0.117028 0.639100 O\n0.601035 0.617926 0.139198 O\n0.596208 0.615228 0.640307 O\n0.455603 0.384337 0.359756 O\n0.465744 0.384286 0.860749 O\n0.453002 0.883378 0.360219 O\n0.455606 0.882793 0.861202 O\n0.955865 0.382941 0.360464 O\n0.959341 0.384018 0.861676 O\n0.956102 0.883793 0.359125 O\n0.957296 0.883741 0.861935 O\n0.349148 0.270592 0.139834 O\n0.346566 0.272989 0.639376 O\n0.348454 0.770119 0.139546 O\n0.345336 0.773083 0.639343 O\n0.845334 0.269707 0.138670 O\n0.843648 0.273806 0.639898 O\n0.857313 0.769687 0.139474 O\n0.845758 0.773303 0.639506 O\n0.203859 0.224567 0.359282 O\n0.210159 0.229323 0.861552 O\n0.206397 0.727501 0.360199 O\n0.205678 0.727481 0.861232 O\n0.706472 0.226781 0.360277 O\n0.706868 0.229463 0.861080 O\n0.703533 0.726120 0.359721 O\n0.707046 0.729434 0.861723 O\n0.419177 0.070581 0.249893 O\n0.418438 0.072786 0.750295 O\n0.411779 0.573016 0.244371 O\n0.417505 0.572764 0.750099 O\n0.911566 0.072499 0.244495 O\n0.918296 0.073047 0.750550 O\n0.919369 0.571030 0.249167 O\n0.917272 0.571870 0.750459 O\n0.168068 0.428222 0.249972 O\n0.169499 0.427768 0.750828 O\n0.161690 0.922854 0.244349 O\n0.168014 0.928407 0.750288 O\n0.667850 0.428280 0.249731 O\n0.667650 0.427669 0.755877 O\n0.669032 0.926444 0.249727 O\n0.668025 0.928438 0.750020 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.99916900047493,
"density_atomic": 0.06896752084252561,
"volume": 2087.9393407339808,
"volume_molar": 8.731850422390023,
"formula_full": "La28 Sm4 Mn16 Fe16 O80",
"formula_reduced": "La7SmMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1242.52180371,
"energy_per_atom": -8.628623636875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.77780371,
"band_gap": 0.9926000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 143.7929839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.686000Z",
"spacegroup": 1
},
{
"id": "mp-1076141",
"created_at": "2022-09-04T14:40:35.975738Z",
"structure_string": "Sr20 Ca12 Mn16 Fe16 O80\n1.0\n-0.000670 -0.015637 11.107530\n11.215533 0.006203 -0.000785\n-5.599104 15.794585 -5.575083\nSr Ca Mn Fe O\n20 12 16 16 80\ndirect\n0.307916 0.058075 0.608421 Sr\n0.306917 0.558541 0.608763 Sr\n0.807687 0.058883 0.609111 Sr\n0.809176 0.558562 0.610328 Sr\n0.196230 0.439195 0.387210 Sr\n0.199001 0.442051 0.893297 Sr\n0.696918 0.440041 0.387763 Sr\n0.696823 0.940081 0.387690 Sr\n0.700004 0.940894 0.893116 Sr\n0.059106 0.300659 0.609722 Sr\n0.058771 0.801424 0.609836 Sr\n0.558109 0.301524 0.610268 Sr\n0.557962 0.800980 0.609436 Sr\n0.446876 0.198137 0.387845 Sr\n0.450715 0.202661 0.893739 Sr\n0.446517 0.697985 0.387235 Sr\n0.449229 0.701128 0.893033 Sr\n0.946824 0.197638 0.387520 Sr\n0.949604 0.201768 0.893224 Sr\n0.947022 0.698477 0.387319 Sr\n0.304451 0.062599 0.104648 Ca\n0.303597 0.563613 0.105150 Ca\n0.804410 0.062807 0.104578 Ca\n0.804717 0.563145 0.104901 Ca\n0.200835 0.938666 0.393162 Ca\n0.202536 0.939845 0.898097 Ca\n0.703555 0.440893 0.897914 Ca\n0.054796 0.292161 0.106004 Ca\n0.056101 0.792770 0.106246 Ca\n0.554073 0.291860 0.105402 Ca\n0.555571 0.792081 0.104932 Ca\n0.953707 0.708238 0.898110 Ca\n0.106463 0.091336 0.245990 Mn\n0.113424 0.095731 0.753357 Mn\n0.107583 0.597681 0.244671 Mn\n0.111090 0.602959 0.754183 Mn\n0.605919 0.092210 0.245036 Mn\n0.613181 0.101453 0.752183 Mn\n0.607368 0.593571 0.244658 Mn\n0.615934 0.596476 0.753635 Mn\n0.356683 0.401533 0.244571 Mn\n0.365222 0.404254 0.752003 Mn\n0.353170 0.901872 0.246294 Mn\n0.360341 0.904418 0.753669 Mn\n0.857682 0.402178 0.245027 Mn\n0.860909 0.408878 0.755495 Mn\n0.858865 0.900451 0.244619 Mn\n0.865563 0.900281 0.752554 Mn\n0.007582 0.000828 0.003784 Fe\n0.002590 0.998906 0.497339 Fe\n0.005893 0.502262 0.003106 Fe\n0.002014 0.499689 0.498758 Fe\n0.506413 0.001503 0.004242 Fe\n0.501930 0.999309 0.497654 Fe\n0.507546 0.501964 0.004373 Fe\n0.502900 0.499484 0.498881 Fe\n0.256492 0.251643 0.004202 Fe\n0.251816 0.247966 0.497403 Fe\n0.255997 0.753039 0.004074 Fe\n0.251647 0.748966 0.497511 Fe\n0.757488 0.253577 0.005135 Fe\n0.752834 0.249966 0.499397 Fe\n0.757384 0.750629 0.002539 Fe\n0.752706 0.748958 0.498648 Fe\n0.125201 0.119375 0.491667 O\n0.127789 0.119648 0.993430 O\n0.124301 0.623162 0.493918 O\n0.122754 0.625902 0.992702 O\n0.624789 0.123598 0.495228 O\n0.627538 0.124749 0.997172 O\n0.624616 0.623363 0.494853 O\n0.629099 0.620320 0.993708 O\n0.135838 0.380805 0.015189 O\n0.128714 0.375654 0.503443 O\n0.135276 0.879969 0.012138 O\n0.129437 0.876242 0.500888 O\n0.636544 0.381243 0.014029 O\n0.628787 0.375726 0.502498 O\n0.636141 0.879608 0.014660 O\n0.628903 0.875963 0.503109 O\n0.370782 0.117283 0.490565 O\n0.373497 0.117786 0.993433 O\n0.374536 0.622231 0.494797 O\n0.377372 0.623196 0.997435 O\n0.875707 0.122179 0.495596 O\n0.877655 0.121675 0.996066 O\n0.874693 0.622097 0.494425 O\n0.874709 0.619602 0.990401 O\n0.386512 0.383074 0.014398 O\n0.379086 0.376605 0.502955 O\n0.385163 0.884236 0.014388 O\n0.377425 0.877405 0.501701 O\n0.883899 0.385200 0.013517 O\n0.878759 0.376796 0.502740 O\n0.887445 0.881244 0.013209 O\n0.879207 0.877199 0.502541 O\n0.085805 0.093207 0.136253 O\n0.079173 0.079134 0.637728 O\n0.081207 0.598051 0.133955 O\n0.071255 0.582379 0.636961 O\n0.581337 0.096430 0.135392 O\n0.573753 0.082145 0.635979 O\n0.584127 0.597919 0.135104 O\n0.578418 0.579552 0.637366 O\n0.435241 0.420984 0.361438 O\n0.445025 0.416657 0.867368 O\n0.437541 0.920351 0.361983 O\n0.444675 0.915408 0.867697 O\n0.935238 0.420865 0.361568 O\n0.943662 0.412501 0.867901 O\n0.937762 0.920909 0.360889 O\n0.945383 0.908024 0.866801 O\n0.332005 0.287204 0.135031 O\n0.324888 0.302749 0.635920 O\n0.325744 0.790316 0.136072 O\n0.321591 0.806341 0.637392 O\n0.834754 0.288665 0.135467 O\n0.824898 0.310050 0.638837 O\n0.834618 0.787584 0.134658 O\n0.825621 0.804125 0.636347 O\n0.184163 0.194354 0.361049 O\n0.191451 0.204360 0.866720 O\n0.185884 0.698458 0.361431 O\n0.194101 0.710389 0.867983 O\n0.684737 0.189434 0.361027 O\n0.691127 0.208372 0.866962 O\n0.685255 0.690940 0.361339 O\n0.695317 0.704607 0.867003 O\n0.429465 0.060865 0.239665 O\n0.442036 0.062984 0.752363 O\n0.429658 0.563251 0.238972 O\n0.442330 0.566486 0.751697 O\n0.929686 0.063439 0.238921 O\n0.942154 0.063851 0.752120 O\n0.930340 0.563250 0.239648 O\n0.938825 0.575266 0.760805 O\n0.179818 0.429177 0.239755 O\n0.192519 0.442525 0.753042 O\n0.179034 0.924043 0.247914 O\n0.190436 0.933034 0.760263 O\n0.679579 0.426087 0.239188 O\n0.688136 0.431425 0.759870 O\n0.682277 0.926449 0.239391 O\n0.695397 0.940916 0.752951 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.46217146981075,
"density_atomic": 0.07320614696203384,
"volume": 1967.0479321180671,
"volume_molar": 8.226277450612448,
"formula_full": "Sr20 Ca12 Mn16 Fe16 O80",
"formula_reduced": "Sr5Ca3Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1086.53946383,
"energy_per_atom": -7.545412943263888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.79546383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.7384398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.314000Z",
"spacegroup": 1
},
{
"id": "mp-1099692",
"created_at": "2022-09-04T14:42:42.379113Z",
"structure_string": "Sr28 Ca4 Mn16 Fe16 O80\n1.0\n0.001434 -0.013791 11.195525\n11.262868 0.006311 0.001628\n-5.623682 15.975294 -5.617734\nSr Ca Mn Fe O\n28 4 16 16 80\ndirect\n0.307613 0.058364 0.608115 Sr\n0.307894 0.558274 0.608218 Sr\n0.807549 0.058370 0.608332 Sr\n0.807542 0.560273 0.109475 Sr\n0.807481 0.558535 0.608343 Sr\n0.197766 0.440634 0.390603 Sr\n0.199332 0.442091 0.893015 Sr\n0.198418 0.941337 0.389615 Sr\n0.199689 0.941731 0.893164 Sr\n0.698476 0.441149 0.391255 Sr\n0.700625 0.442537 0.893170 Sr\n0.697888 0.941218 0.390980 Sr\n0.700720 0.941088 0.892943 Sr\n0.057855 0.298830 0.110069 Sr\n0.057445 0.299622 0.608016 Sr\n0.057528 0.799837 0.608172 Sr\n0.558301 0.298625 0.109391 Sr\n0.557165 0.299760 0.607935 Sr\n0.557359 0.799427 0.109462 Sr\n0.557265 0.799619 0.607893 Sr\n0.448184 0.197985 0.388506 Sr\n0.449082 0.200620 0.892914 Sr\n0.447696 0.698920 0.388873 Sr\n0.449847 0.701460 0.893085 Sr\n0.948040 0.198404 0.389293 Sr\n0.950600 0.200661 0.893449 Sr\n0.948526 0.699631 0.390336 Sr\n0.950399 0.701504 0.893175 Sr\n0.303631 0.061812 0.103968 Ca\n0.305750 0.562171 0.103916 Ca\n0.804161 0.060925 0.103727 Ca\n0.056993 0.791725 0.104027 Ca\n0.106471 0.090172 0.245698 Mn\n0.111714 0.096641 0.751059 Mn\n0.113094 0.598931 0.249176 Mn\n0.111676 0.596824 0.751014 Mn\n0.607136 0.093613 0.247371 Mn\n0.611867 0.096029 0.750747 Mn\n0.606237 0.594534 0.247722 Mn\n0.612236 0.596651 0.751004 Mn\n0.359836 0.402858 0.247630 Mn\n0.361590 0.404387 0.750846 Mn\n0.354060 0.902462 0.245488 Mn\n0.361756 0.904159 0.750938 Mn\n0.861212 0.401071 0.249447 Mn\n0.862033 0.404240 0.750950 Mn\n0.860944 0.907215 0.247706 Mn\n0.862085 0.903902 0.751109 Mn\n0.006911 0.001639 0.005392 Fe\n0.003282 0.000027 0.499274 Fe\n0.006282 0.502034 0.003597 Fe\n0.003133 0.499573 0.499515 Fe\n0.505800 0.001529 0.003402 Fe\n0.502624 0.000069 0.499304 Fe\n0.504555 0.501013 0.002063 Fe\n0.502947 0.499699 0.499107 Fe\n0.255693 0.252027 0.003891 Fe\n0.252928 0.249083 0.499041 Fe\n0.255788 0.752329 0.004370 Fe\n0.253186 0.749807 0.499190 Fe\n0.754596 0.250076 0.001613 Fe\n0.752655 0.249602 0.499441 Fe\n0.756847 0.752811 0.004273 Fe\n0.752535 0.749724 0.499280 Fe\n0.125205 0.123673 0.495473 O\n0.127184 0.122563 0.996289 O\n0.124851 0.623287 0.494831 O\n0.126944 0.625104 0.997982 O\n0.624718 0.123298 0.495020 O\n0.627225 0.122693 0.996375 O\n0.625046 0.623767 0.495492 O\n0.625699 0.624271 0.995496 O\n0.135145 0.381174 0.010451 O\n0.129548 0.375705 0.503548 O\n0.134242 0.879135 0.012415 O\n0.129274 0.876220 0.503674 O\n0.630464 0.376158 0.005705 O\n0.629329 0.376313 0.504035 O\n0.634389 0.879946 0.008140 O\n0.628704 0.876307 0.503302 O\n0.375015 0.122058 0.494998 O\n0.376181 0.122153 0.997468 O\n0.374818 0.621521 0.494684 O\n0.375171 0.621703 0.996665 O\n0.874559 0.121642 0.494432 O\n0.875571 0.120639 0.997775 O\n0.874776 0.621886 0.494630 O\n0.878717 0.624643 0.997458 O\n0.380607 0.382741 0.009904 O\n0.378585 0.376599 0.502112 O\n0.380755 0.883015 0.010005 O\n0.379589 0.877640 0.503455 O\n0.882001 0.379269 0.007291 O\n0.879102 0.377124 0.503479 O\n0.885298 0.881856 0.012523 O\n0.878936 0.877277 0.502771 O\n0.082929 0.087550 0.136013 O\n0.075064 0.081633 0.636310 O\n0.078732 0.590826 0.136383 O\n0.075297 0.581659 0.636213 O\n0.582786 0.083455 0.135811 O\n0.575200 0.081689 0.636206 O\n0.578833 0.583777 0.135564 O\n0.574791 0.581351 0.636204 O\n0.440692 0.420800 0.362603 O\n0.438786 0.417336 0.865047 O\n0.434446 0.922222 0.361341 O\n0.439478 0.917225 0.865157 O\n0.938869 0.417494 0.364026 O\n0.940939 0.417872 0.865268 O\n0.940903 0.921679 0.362290 O\n0.940067 0.916454 0.865362 O\n0.326068 0.291379 0.136685 O\n0.325922 0.304792 0.636271 O\n0.327288 0.790609 0.135996 O\n0.325598 0.804470 0.636300 O\n0.825114 0.296038 0.136342 O\n0.825604 0.304221 0.636355 O\n0.827410 0.799624 0.136479 O\n0.825695 0.804789 0.636285 O\n0.185385 0.188936 0.361202 O\n0.189867 0.197699 0.865340 O\n0.189163 0.696687 0.363923 O\n0.189216 0.697921 0.865372 O\n0.682195 0.194035 0.362330 O\n0.691113 0.196345 0.864908 O\n0.682795 0.694707 0.362546 O\n0.691820 0.697928 0.864962 O\n0.430515 0.061385 0.239435 O\n0.441864 0.064827 0.751018 O\n0.431448 0.564095 0.240314 O\n0.442236 0.565039 0.751313 O\n0.931276 0.068453 0.240633 O\n0.941816 0.064706 0.751160 O\n0.944079 0.559666 0.248913 O\n0.941699 0.564873 0.750931 O\n0.192065 0.437523 0.249591 O\n0.191683 0.436368 0.750707 O\n0.178850 0.923747 0.240829 O\n0.191833 0.936212 0.750970 O\n0.691671 0.438239 0.249848 O\n0.691977 0.435969 0.750778 O\n0.690863 0.936648 0.249896 O\n0.691883 0.935799 0.750599 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.67194282984041,
"density_atomic": 0.07150273243838753,
"volume": 2013.9090505958204,
"volume_molar": 8.422252625365271,
"formula_full": "Sr28 Ca4 Mn16 Fe16 O80",
"formula_reduced": "Sr7CaMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1083.38372227,
"energy_per_atom": -7.523498071319444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -965.63972227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.7158721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.273000Z",
"spacegroup": 1
},
{
"id": "mp-1076450",
"created_at": "2022-09-04T14:46:41.884576Z",
"structure_string": "Sr12 Ca20 Mn16 Fe16 O80\n1.0\n-0.000300 -0.001350 10.995448\n11.159524 -0.000349 -0.000305\n-5.580089 15.655022 -5.499476\nSr Ca Mn Fe O\n12 20 16 16 80\ndirect\n0.309341 0.560305 0.610815 Sr\n0.806305 0.057567 0.608605 Sr\n0.808499 0.559965 0.610831 Sr\n0.196611 0.438754 0.386619 Sr\n0.199121 0.442640 0.892644 Sr\n0.694817 0.936593 0.385745 Sr\n0.058926 0.299342 0.609562 Sr\n0.059160 0.802545 0.610855 Sr\n0.558833 0.300495 0.611181 Sr\n0.448827 0.199739 0.890488 Sr\n0.946174 0.197957 0.386094 Sr\n0.948605 0.200084 0.891475 Sr\n0.306892 0.063276 0.107581 Ca\n0.306303 0.059399 0.604336 Ca\n0.306623 0.565133 0.109182 Ca\n0.805011 0.062428 0.105389 Ca\n0.806929 0.563437 0.107894 Ca\n0.200719 0.935813 0.391313 Ca\n0.201512 0.939086 0.896758 Ca\n0.698981 0.437766 0.391535 Ca\n0.700832 0.439573 0.896032 Ca\n0.700112 0.937806 0.894373 Ca\n0.055356 0.293555 0.107026 Ca\n0.055542 0.794154 0.106902 Ca\n0.555702 0.293591 0.107641 Ca\n0.556276 0.793467 0.105979 Ca\n0.556501 0.796079 0.606160 Ca\n0.449661 0.205607 0.391679 Ca\n0.448136 0.704864 0.391604 Ca\n0.451147 0.706932 0.895616 Ca\n0.948863 0.704190 0.391701 Ca\n0.950407 0.707934 0.896746 Ca\n0.110622 0.092278 0.246552 Mn\n0.116369 0.094758 0.752919 Mn\n0.109285 0.600474 0.247617 Mn\n0.114282 0.603973 0.753457 Mn\n0.605574 0.097585 0.246801 Mn\n0.607887 0.094968 0.749691 Mn\n0.607434 0.594096 0.248148 Mn\n0.613937 0.605816 0.754352 Mn\n0.360854 0.401618 0.247301 Mn\n0.367474 0.403261 0.752716 Mn\n0.356190 0.901133 0.249033 Mn\n0.365430 0.900712 0.751506 Mn\n0.855450 0.405723 0.247961 Mn\n0.860387 0.409148 0.755122 Mn\n0.861097 0.897092 0.245152 Mn\n0.858474 0.898405 0.751391 Mn\n0.006253 0.000342 0.002402 Fe\n0.004014 0.997849 0.497230 Fe\n0.005461 0.501954 0.003048 Fe\n0.001764 0.499459 0.496813 Fe\n0.506392 0.000658 0.002157 Fe\n0.501980 0.998217 0.497765 Fe\n0.506910 0.501699 0.003019 Fe\n0.502552 0.499131 0.496466 Fe\n0.256768 0.251755 0.003721 Fe\n0.253301 0.247249 0.496778 Fe\n0.256820 0.752592 0.003190 Fe\n0.254166 0.750294 0.498600 Fe\n0.755551 0.251611 0.002971 Fe\n0.751468 0.249268 0.496851 Fe\n0.755870 0.750096 0.001035 Fe\n0.751539 0.746560 0.496136 Fe\n0.126752 0.118050 0.490836 O\n0.127293 0.120409 0.993428 O\n0.120947 0.624519 0.489891 O\n0.123529 0.626200 0.993342 O\n0.619739 0.122384 0.488778 O\n0.627359 0.120303 0.992791 O\n0.621590 0.618684 0.486886 O\n0.624475 0.620539 0.989193 O\n0.136445 0.381908 0.016518 O\n0.130619 0.376453 0.504710 O\n0.135880 0.880318 0.012370 O\n0.134026 0.879072 0.504508 O\n0.636733 0.381561 0.014588 O\n0.629584 0.376886 0.503205 O\n0.635239 0.879020 0.012586 O\n0.627032 0.872322 0.505242 O\n0.371144 0.115800 0.487843 O\n0.373173 0.117003 0.991619 O\n0.377577 0.623762 0.490814 O\n0.378587 0.624084 0.993889 O\n0.874357 0.120182 0.493093 O\n0.872768 0.117382 0.992246 O\n0.871270 0.617596 0.487711 O\n0.872754 0.617882 0.988635 O\n0.386297 0.384780 0.015331 O\n0.381499 0.377020 0.504291 O\n0.385894 0.883067 0.012596 O\n0.382823 0.881471 0.509904 O\n0.884216 0.383741 0.013960 O\n0.877944 0.378673 0.502991 O\n0.886652 0.881917 0.013127 O\n0.881286 0.875047 0.502677 O\n0.083761 0.094014 0.135174 O\n0.081762 0.079126 0.636044 O\n0.076513 0.598571 0.134840 O\n0.070935 0.584683 0.635464 O\n0.577234 0.095849 0.134542 O\n0.577427 0.084064 0.634709 O\n0.581481 0.596150 0.136348 O\n0.574560 0.589567 0.636301 O\n0.438839 0.407804 0.362452 O\n0.445260 0.412262 0.867539 O\n0.436563 0.905306 0.363381 O\n0.451400 0.909523 0.866248 O\n0.937991 0.414962 0.362348 O\n0.942781 0.411819 0.867645 O\n0.941485 0.910387 0.362115 O\n0.943570 0.907490 0.866398 O\n0.334659 0.289137 0.135516 O\n0.328165 0.296072 0.635730 O\n0.330240 0.792491 0.136202 O\n0.325404 0.798324 0.635263 O\n0.829867 0.291632 0.136222 O\n0.822870 0.307421 0.637661 O\n0.830543 0.785968 0.132976 O\n0.820503 0.800236 0.634039 O\n0.190122 0.196656 0.361977 O\n0.190557 0.205079 0.867136 O\n0.194708 0.703810 0.363832 O\n0.199352 0.710559 0.867740 O\n0.687650 0.201769 0.362571 O\n0.687288 0.207485 0.864556 O\n0.691619 0.698130 0.362268 O\n0.698449 0.714551 0.867353 O\n0.428028 0.069653 0.249329 O\n0.428398 0.066160 0.743368 O\n0.429554 0.573573 0.248980 O\n0.441041 0.575161 0.758602 O\n0.931342 0.061465 0.239882 O\n0.939300 0.058477 0.750292 O\n0.929287 0.572366 0.249008 O\n0.940483 0.575131 0.760222 O\n0.180134 0.431212 0.240678 O\n0.192276 0.441230 0.751500 O\n0.177782 0.922462 0.247704 O\n0.193250 0.932451 0.759970 O\n0.675673 0.424587 0.247853 O\n0.686471 0.438621 0.759262 O\n0.681575 0.931539 0.240898 O\n0.680085 0.927131 0.752004 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240743090000615,
"density_atomic": 0.07496763054504767,
"volume": 1920.8290158439931,
"volume_molar": 8.032987992572776,
"formula_full": "Sr12 Ca20 Mn16 Fe16 O80",
"formula_reduced": "Sr3Ca5Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1089.31855149,
"energy_per_atom": -7.564712163124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -971.57455149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.6865622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.707000Z",
"spacegroup": 1
},
{
"id": "mp-532220",
"created_at": "2022-09-04T14:46:34.188141Z",
"structure_string": "Dy16 Cr48 S96\n1.0\n10.697253 0.000000 0.000000\n0.000000 12.656194 0.000000\n0.000000 0.000000 21.691411\nDy Cr S\n16 48 96\ndirect\n0.083099 0.164423 0.492856 Dy\n0.083774 0.000337 0.743231 Dy\n0.083407 0.162387 0.993316 Dy\n0.249810 0.663090 0.508241 Dy\n0.250190 0.663090 0.008241 Dy\n0.416226 0.000337 0.243231 Dy\n0.416593 0.162387 0.493316 Dy\n0.416901 0.164423 0.992856 Dy\n0.583407 0.662387 0.506684 Dy\n0.583774 0.500337 0.756769 Dy\n0.583099 0.664423 0.007144 Dy\n0.750190 0.163090 0.491759 Dy\n0.749810 0.163090 0.991759 Dy\n0.916226 0.500337 0.256769 Dy\n0.916901 0.664423 0.507144 Dy\n0.916593 0.662387 0.006684 Dy\n0.083854 0.426969 0.418166 Cr\n0.083377 0.223903 0.652821 Cr\n0.081242 0.947326 0.396099 Cr\n0.083457 0.427279 0.915360 Cr\n0.080586 0.212964 0.155092 Cr\n0.083147 0.943951 0.900521 Cr\n0.081016 0.738657 0.172350 Cr\n0.250806 0.927946 0.582326 Cr\n0.249194 0.927946 0.082326 Cr\n0.252219 0.712463 0.344807 Cr\n0.247781 0.712463 0.844807 Cr\n0.248504 0.447932 0.603851 Cr\n0.251496 0.447932 0.103851 Cr\n0.251698 0.238749 0.327255 Cr\n0.248302 0.238749 0.827255 Cr\n0.418984 0.738657 0.672350 Cr\n0.416645 0.736283 0.172030 Cr\n0.416853 0.943951 0.400521 Cr\n0.418758 0.947326 0.896099 Cr\n0.419414 0.212964 0.655092 Cr\n0.416623 0.223903 0.152821 Cr\n0.416543 0.427279 0.415360 Cr\n0.416146 0.426969 0.918166 Cr\n0.581016 0.238657 0.327650 Cr\n0.580586 0.712964 0.344908 Cr\n0.583355 0.236283 0.827970 Cr\n0.583457 0.927279 0.584640 Cr\n0.583147 0.443951 0.599479 Cr\n0.583377 0.723903 0.847179 Cr\n0.581242 0.447326 0.103901 Cr\n0.583854 0.926969 0.081834 Cr\n0.749194 0.427946 0.417674 Cr\n0.750806 0.427946 0.917674 Cr\n0.747781 0.212463 0.655193 Cr\n0.752219 0.212463 0.155193 Cr\n0.751496 0.947932 0.396149 Cr\n0.748504 0.947932 0.896149 Cr\n0.751698 0.738749 0.172745 Cr\n0.748302 0.738749 0.672745 Cr\n0.916645 0.236283 0.327970 Cr\n0.918984 0.238657 0.827650 Cr\n0.918758 0.447326 0.603901 Cr\n0.916853 0.443951 0.099479 Cr\n0.916623 0.723903 0.347179 Cr\n0.919414 0.712964 0.844908 Cr\n0.916146 0.926969 0.581834 Cr\n0.916543 0.927279 0.084640 Cr\n0.083355 0.736283 0.672030 Cr\n0.083508 0.124404 0.363224 S\n0.082215 0.363756 0.315010 S\n0.079883 0.672544 0.276758 S\n0.083181 0.044629 0.606285 S\n0.082549 0.494904 0.526345 S\n0.083846 0.759739 0.421624 S\n0.083524 0.405153 0.670529 S\n0.083599 0.118920 0.855205 S\n0.083452 0.800225 0.566773 S\n0.083498 0.670892 0.776292 S\n0.082806 0.046242 0.102012 S\n0.082623 0.495402 0.025284 S\n0.079898 0.400786 0.169071 S\n0.081994 0.798945 0.066971 S\n0.249262 0.863862 0.685136 S\n0.250738 0.863862 0.185136 S\n0.249849 0.546030 0.398698 S\n0.250151 0.546030 0.898698 S\n0.253176 0.900567 0.330765 S\n0.246824 0.900567 0.830765 S\n0.250476 0.624399 0.637466 S\n0.249524 0.624399 0.137466 S\n0.247038 0.173216 0.722920 S\n0.252962 0.173216 0.222920 S\n0.250986 0.298522 0.432469 S\n0.249014 0.298522 0.932469 S\n0.250655 0.260435 0.578053 S\n0.249345 0.260435 0.078053 S\n0.249768 0.996069 0.474868 S\n0.250232 0.996069 0.974868 S\n0.417377 0.495402 0.525284 S\n0.417451 0.494904 0.026345 S\n0.416507 0.757331 0.420908 S\n0.416154 0.759739 0.921624 S\n0.418006 0.798945 0.566971 S\n0.416548 0.800225 0.066773 S\n0.416502 0.670892 0.276292 S\n0.420117 0.672544 0.776758 S\n0.416401 0.118920 0.355205 S\n0.416492 0.124404 0.863224 S\n0.420102 0.400786 0.669071 S\n0.416476 0.405153 0.170529 S\n0.417194 0.046242 0.602012 S\n0.416819 0.044629 0.106285 S\n0.416368 0.361556 0.313753 S\n0.417785 0.363756 0.815010 S\n0.582806 0.546242 0.397988 S\n0.583181 0.544629 0.893715 S\n0.583508 0.624404 0.136776 S\n0.583599 0.618920 0.644795 S\n0.579898 0.900786 0.330929 S\n0.583493 0.257331 0.579092 S\n0.581994 0.298945 0.433029 S\n0.583524 0.905153 0.829471 S\n0.582623 0.995402 0.474716 S\n0.583498 0.170892 0.723708 S\n0.583452 0.300225 0.933227 S\n0.583846 0.259739 0.078376 S\n0.579883 0.172544 0.223242 S\n0.582549 0.994904 0.973655 S\n0.582215 0.863756 0.184990 S\n0.583632 0.861556 0.686247 S\n0.750738 0.363862 0.314864 S\n0.749262 0.363862 0.814864 S\n0.750151 0.046030 0.601302 S\n0.749849 0.046030 0.101302 S\n0.746824 0.400567 0.669235 S\n0.753176 0.400567 0.169235 S\n0.749524 0.124399 0.362534 S\n0.750476 0.124399 0.862534 S\n0.752962 0.673216 0.277080 S\n0.747038 0.673216 0.777080 S\n0.749014 0.798522 0.567531 S\n0.750986 0.798522 0.067531 S\n0.749345 0.760435 0.421947 S\n0.750655 0.760435 0.921947 S\n0.750232 0.496069 0.525132 S\n0.749768 0.496069 0.025132 S\n0.917451 0.994904 0.473655 S\n0.917377 0.995402 0.974716 S\n0.916154 0.259739 0.578376 S\n0.916507 0.257331 0.079092 S\n0.916548 0.300225 0.433227 S\n0.918006 0.298945 0.933029 S\n0.920117 0.172544 0.723242 S\n0.916502 0.170892 0.223708 S\n0.916492 0.624404 0.636776 S\n0.916401 0.618920 0.144795 S\n0.916476 0.905153 0.329471 S\n0.920102 0.900786 0.830929 S\n0.916819 0.544629 0.393715 S\n0.917194 0.546242 0.897988 S\n0.917785 0.863756 0.684990 S\n0.916368 0.861556 0.186247 S\n0.083632 0.361556 0.813753 S\n0.083493 0.757331 0.920908 S\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Dy",
"Cr",
"S"
],
"chemical_system": "Cr-Dy-S",
"density": 4.621929771281734,
"density_atomic": 0.05448247004249743,
"volume": 2936.724415673459,
"volume_molar": 11.053354877821452,
"formula_full": "Dy16 Cr48 S96",
"formula_reduced": "Dy(CrS2)3",
"formula_anonymous": "AB3C6",
"energy": -1144.49070682,
"energy_per_atom": -7.153066917625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1096.20270682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.0658052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.302000Z",
"spacegroup": 33
},
{
"id": "mp-532236",
"created_at": "2022-09-04T14:45:30.052890Z",
"structure_string": "Mn17 Fe13 O40\n1.0\n6.199281 0.000000 0.000000\n0.043078 -6.209827 0.000000\n-3.097849 2.962214 -21.477367\nMn Fe O\n17 13 40\ndirect\n0.701692 0.703533 0.899483 Mn\n0.470213 0.221906 0.949388 Mn\n0.080468 0.820522 0.149927 Mn\n0.919532 0.179478 0.850073 Mn\n0.673704 0.428264 0.350513 Mn\n0.605970 0.601314 0.199533 Mn\n0.529787 0.778094 0.050612 Mn\n0.298308 0.296467 0.100517 Mn\n0.271081 0.023432 0.549438 Mn\n0.205828 0.198426 0.400257 Mn\n0.122331 0.371237 0.249563 Mn\n0.000000 0.500000 0.500000 Mn\n0.877669 0.628763 0.750437 Mn\n0.794172 0.801574 0.599743 Mn\n0.728919 0.976568 0.450562 Mn\n0.394030 0.398686 0.800467 Mn\n0.326296 0.571736 0.649487 Mn\n0.200716 0.702305 0.900742 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.902334 0.903431 0.299526 Fe\n0.799284 0.297695 0.099258 Fe\n0.600969 0.100410 0.200692 Fe\n0.500000 0.500000 0.500000 Fe\n0.403315 0.895383 0.300669 Fe\n0.199651 0.700129 0.399806 Fe\n0.097666 0.096569 0.700474 Fe\n0.800349 0.299871 0.600194 Fe\n0.596685 0.104617 0.699331 Fe\n0.399031 0.899590 0.799308 Fe\n0.637686 0.672110 0.807526 O\n0.428207 0.462627 0.892429 O\n0.452558 0.913696 0.896160 O\n0.186278 0.648049 0.803891 O\n0.226939 0.253327 0.007360 O\n0.220377 0.742265 0.996425 O\n0.024127 0.061756 0.092978 O\n0.051680 0.512298 0.095792 O\n0.975873 0.938244 0.907022 O\n0.948320 0.487702 0.904208 O\n0.779623 0.257735 0.003575 O\n0.773061 0.746673 0.992640 O\n0.840016 0.878208 0.207020 O\n0.813722 0.351951 0.196109 O\n0.653136 0.672786 0.292865 O\n0.645059 0.119644 0.296451 O\n0.571793 0.537373 0.107571 O\n0.547442 0.086304 0.103840 O\n0.389318 0.845943 0.204430 O\n0.362314 0.327890 0.192474 O\n0.418007 0.446887 0.403879 O\n0.433072 0.920012 0.393398 O\n0.264194 0.262663 0.491846 O\n0.245606 0.713990 0.496418 O\n0.158280 0.126835 0.307404 O\n0.150807 0.679942 0.303912 O\n0.969368 0.475183 0.408113 O\n0.983912 0.955614 0.395970 O\n0.016088 0.044386 0.604030 O\n0.030632 0.524817 0.591887 O\n0.841720 0.873165 0.692596 O\n0.849193 0.320058 0.696088 O\n0.735806 0.737337 0.508154 O\n0.754394 0.286010 0.503582 O\n0.566928 0.079988 0.606602 O\n0.581993 0.553113 0.596121 O\n0.610682 0.154057 0.795570 O\n0.346864 0.327214 0.707135 O\n0.354941 0.880356 0.703549 O\n0.159984 0.121792 0.792980 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.619103089037007,
"density_atomic": 0.08466349213669974,
"volume": 826.8026540527798,
"volume_molar": 7.113031376353463,
"formula_full": "Mn17 Fe13 O40",
"formula_reduced": "Mn17Fe13O40",
"formula_anonymous": "A13B17C40",
"energy": -594.08946897,
"energy_per_atom": -8.486992413857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.92546897,
"band_gap": 0.7313000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.0002225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.117000Z",
"spacegroup": 2
},
{
"id": "mp-1076631",
"created_at": "2022-09-04T14:42:05.297683Z",
"structure_string": "Sr28 Ca4 Fe24 Co8 O80\n1.0\n-0.032784 -0.005479 11.013045\n11.401212 -0.006908 -0.034016\n-5.693783 15.846700 -5.496860\nSr Ca Fe Co O\n28 4 24 8 80\ndirect\n0.309980 0.063008 0.608984 Sr\n0.306186 0.563696 0.609088 Sr\n0.802404 0.063337 0.609791 Sr\n0.807824 0.565425 0.109578 Sr\n0.807084 0.563480 0.609468 Sr\n0.197032 0.433908 0.389528 Sr\n0.197435 0.437748 0.892723 Sr\n0.200411 0.936934 0.388170 Sr\n0.196706 0.935729 0.892815 Sr\n0.696079 0.436261 0.390071 Sr\n0.699712 0.440360 0.892720 Sr\n0.690980 0.936300 0.389458 Sr\n0.700013 0.934958 0.893048 Sr\n0.053961 0.291063 0.110590 Sr\n0.056315 0.295303 0.608853 Sr\n0.056461 0.796544 0.608939 Sr\n0.557699 0.294063 0.109809 Sr\n0.556315 0.292898 0.608740 Sr\n0.556872 0.797669 0.109890 Sr\n0.556312 0.798073 0.609131 Sr\n0.445443 0.200075 0.386612 Sr\n0.446846 0.208111 0.892023 Sr\n0.446165 0.706004 0.387467 Sr\n0.450788 0.708334 0.892872 Sr\n0.946022 0.201474 0.388327 Sr\n0.948610 0.203514 0.893185 Sr\n0.946099 0.704697 0.389227 Sr\n0.948518 0.705070 0.892808 Sr\n0.296809 0.065555 0.105305 Ca\n0.300013 0.565181 0.105207 Ca\n0.798686 0.068026 0.106592 Ca\n0.054090 0.785470 0.105176 Ca\n0.003635 0.999945 0.498956 Fe\n0.003479 0.499382 0.498863 Fe\n0.504191 0.500523 0.500268 Fe\n0.256003 0.251897 0.005540 Fe\n0.254934 0.248602 0.499823 Fe\n0.254762 0.750663 0.499243 Fe\n0.752340 0.248738 0.499270 Fe\n0.752828 0.750953 0.500117 Fe\n0.103816 0.084702 0.245842 Fe\n0.108226 0.090963 0.750373 Fe\n0.110308 0.591404 0.249125 Fe\n0.108907 0.591223 0.750714 Fe\n0.605382 0.090104 0.248167 Fe\n0.610066 0.092133 0.753731 Fe\n0.604180 0.590668 0.247934 Fe\n0.608018 0.590841 0.748803 Fe\n0.356917 0.407908 0.247465 Fe\n0.357457 0.409842 0.749438 Fe\n0.348970 0.906012 0.241612 Fe\n0.357468 0.909077 0.749533 Fe\n0.857812 0.407439 0.250195 Fe\n0.858114 0.408636 0.750166 Fe\n0.858267 0.912744 0.248688 Fe\n0.857924 0.907747 0.749616 Fe\n0.008085 0.000539 0.007928 Co\n0.009391 0.502208 0.006088 Co\n0.506891 0.003808 0.004198 Co\n0.503667 0.000270 0.499620 Co\n0.505482 0.502765 0.006026 Co\n0.255990 0.753946 0.006927 Co\n0.757756 0.248732 0.999795 Co\n0.762217 0.757245 0.009522 Co\n0.125048 0.122055 0.491709 O\n0.127864 0.121965 0.994457 O\n0.124034 0.621882 0.490971 O\n0.131845 0.624601 0.996294 O\n0.622369 0.121405 0.491550 O\n0.632345 0.133336 0.994522 O\n0.623611 0.622695 0.491353 O\n0.635811 0.636560 0.994114 O\n0.132894 0.383997 0.013995 O\n0.132092 0.376724 0.506560 O\n0.132243 0.881803 0.015808 O\n0.132424 0.877435 0.506535 O\n0.627276 0.389394 0.009205 O\n0.631393 0.377041 0.506903 O\n0.637136 0.889541 0.013740 O\n0.629801 0.877914 0.506300 O\n0.375087 0.119071 0.491362 O\n0.376425 0.119601 0.994582 O\n0.373829 0.619699 0.490831 O\n0.383610 0.614549 0.994320 O\n0.872875 0.119464 0.491080 O\n0.877447 0.112159 0.995462 O\n0.873728 0.619943 0.491299 O\n0.885273 0.615171 0.994578 O\n0.379328 0.383382 0.014647 O\n0.380939 0.377929 0.504879 O\n0.376498 0.876992 0.011977 O\n0.382798 0.880120 0.506233 O\n0.881411 0.377672 0.010882 O\n0.881413 0.379309 0.506790 O\n0.884469 0.876474 0.015251 O\n0.880559 0.879455 0.506072 O\n0.097534 0.100566 0.143648 O\n0.081505 0.092536 0.639292 O\n0.088344 0.600301 0.139933 O\n0.081141 0.593911 0.639614 O\n0.598319 0.101399 0.144332 O\n0.587882 0.101658 0.647482 O\n0.590490 0.601290 0.141980 O\n0.578747 0.592508 0.637181 O\n0.441696 0.406584 0.357995 O\n0.442082 0.402879 0.857152 O\n0.435340 0.900172 0.348667 O\n0.442706 0.900649 0.856357 O\n0.940771 0.405857 0.360876 O\n0.942751 0.403236 0.859711 O\n0.943679 0.910097 0.359273 O\n0.942843 0.897484 0.855525 O\n0.332880 0.284160 0.141312 O\n0.330043 0.296817 0.638173 O\n0.332460 0.781684 0.137138 O\n0.329951 0.796719 0.637848 O\n0.835550 0.287667 0.143803 O\n0.831026 0.296390 0.639116 O\n0.842109 0.792984 0.142920 O\n0.828986 0.796149 0.637515 O\n0.188895 0.196819 0.357700 O\n0.191842 0.205677 0.860541 O\n0.190776 0.704026 0.359551 O\n0.192410 0.703471 0.860374 O\n0.685589 0.202478 0.360052 O\n0.694920 0.207259 0.863652 O\n0.686461 0.702817 0.358919 O\n0.694839 0.705376 0.856092 O\n0.424389 0.058308 0.238077 O\n0.433508 0.063553 0.751204 O\n0.425076 0.559205 0.239926 O\n0.433813 0.563879 0.750487 O\n0.924653 0.064615 0.241313 O\n0.934270 0.062386 0.750662 O\n0.936638 0.558760 0.248740 O\n0.934386 0.561798 0.750548 O\n0.184298 0.439042 0.249227 O\n0.183207 0.437692 0.750146 O\n0.171186 0.926034 0.239965 O\n0.183420 0.938268 0.750845 O\n0.684060 0.440278 0.249694 O\n0.684227 0.438395 0.749724 O\n0.684417 0.938758 0.250208 O\n0.684653 0.938141 0.751467 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.763317124115933,
"density_atomic": 0.07240009068025198,
"volume": 1988.9477851065426,
"volume_molar": 8.317863559862383,
"formula_full": "Sr28 Ca4 Fe24 Co8 O80",
"formula_reduced": "Sr7CaFe6(CoO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1043.24749455,
"energy_per_atom": -7.244774267708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.03949455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 141.659815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.865000Z",
"spacegroup": 1
},
{
"id": "mp-28618",
"created_at": "2022-09-04T14:45:30.777389Z",
"structure_string": "Y3 Fe62 B14\n1.0\n-6.061139 6.061139 6.061139\n6.061139 -6.061139 6.061139\n6.061139 6.061139 -6.061139\nY Fe B\n3 62 14\ndirect\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.250000 0.750000 Fe\n0.750000 0.500000 0.250000 Fe\n0.250000 0.500000 0.750000 Fe\n0.500000 0.750000 0.250000 Fe\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.000000 0.000000 0.383704 Fe\n0.616296 0.000000 0.000000 Fe\n0.000000 0.616296 0.000000 Fe\n0.383704 0.383704 0.383704 Fe\n0.000000 0.383704 0.000000 Fe\n0.616296 0.616296 0.616296 Fe\n0.383704 0.000000 0.000000 Fe\n0.000000 0.000000 0.616296 Fe\n0.287581 0.147215 0.434796 Fe\n0.852785 0.287581 0.140365 Fe\n0.147215 0.712419 0.859635 Fe\n0.287581 0.434796 0.147215 Fe\n0.712419 0.859635 0.147215 Fe\n0.140365 0.852785 0.287581 Fe\n0.434796 0.147215 0.287581 Fe\n0.140365 0.287581 0.852785 Fe\n0.852785 0.565204 0.712419 Fe\n0.565204 0.712419 0.852785 Fe\n0.147215 0.859635 0.712419 Fe\n0.434796 0.287581 0.147215 Fe\n0.147215 0.434796 0.287581 Fe\n0.852785 0.140365 0.287581 Fe\n0.859635 0.712419 0.147215 Fe\n0.712419 0.852785 0.565204 Fe\n0.852785 0.712419 0.565204 Fe\n0.712419 0.147215 0.859635 Fe\n0.287581 0.140365 0.852785 Fe\n0.287581 0.852785 0.140365 Fe\n0.859635 0.147215 0.712419 Fe\n0.147215 0.287581 0.434796 Fe\n0.712419 0.565204 0.852785 Fe\n0.565204 0.852785 0.712419 Fe\n0.235820 0.235820 0.664662 Fe\n0.571158 0.235820 0.000000 Fe\n0.235820 0.571158 0.000000 Fe\n0.428842 0.664662 0.428842 Fe\n0.571158 0.000000 0.235820 Fe\n0.000000 0.571158 0.235820 Fe\n0.664662 0.428842 0.428842 Fe\n0.000000 0.428842 0.764180 Fe\n0.571158 0.335338 0.571158 Fe\n0.335338 0.571158 0.571158 Fe\n0.428842 0.000000 0.764180 Fe\n0.664662 0.235820 0.235820 Fe\n0.235820 0.664662 0.235820 Fe\n0.764180 0.000000 0.428842 Fe\n0.000000 0.764180 0.428842 Fe\n0.571158 0.571158 0.335338 Fe\n0.764180 0.764180 0.335338 Fe\n0.764180 0.428842 0.000000 Fe\n0.235820 0.000000 0.571158 Fe\n0.428842 0.764180 0.000000 Fe\n0.000000 0.235820 0.571158 Fe\n0.428842 0.428842 0.664662 Fe\n0.764180 0.335338 0.764180 Fe\n0.335338 0.764180 0.764180 Fe\n0.175171 0.000000 0.175171 B\n0.000000 0.175171 0.175171 B\n0.000000 0.824829 0.824829 B\n0.175171 0.175171 0.000000 B\n0.824829 0.824829 0.000000 B\n0.824829 0.000000 0.824829 B\n0.000000 0.000000 0.177933 B\n0.822067 0.000000 0.000000 B\n0.000000 0.822067 0.000000 B\n0.177933 0.177933 0.177933 B\n0.000000 0.177933 0.000000 B\n0.822067 0.822067 0.822067 B\n0.177933 0.000000 0.000000 B\n0.000000 0.000000 0.822067 B\n",
"nsites": 79,
"nelements": 3,
"elements": [
"Y",
"Fe",
"B"
],
"chemical_system": "B-Fe-Y",
"density": 7.234520628009663,
"density_atomic": 0.08869606822611717,
"volume": 890.6820965118936,
"volume_molar": 6.789636655198137,
"formula_full": "Y3 Fe62 B14",
"formula_reduced": "Y3(Fe31B7)2",
"formula_anonymous": "A3B14C62",
"energy": -631.55957958,
"energy_per_atom": -7.994425057974683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -631.55957958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 141.1901589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.819000Z",
"spacegroup": 229
}
]
}