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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=1743",
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"results": [
{
"id": "mp-1180439",
"created_at": "2022-09-04T14:40:17.096523Z",
"structure_string": "Mo2 H8 O10\n1.0\n4.284761 0.000000 0.000000\n1.049832 6.398375 0.000000\n0.054435 0.030053 8.097028\nMo H O\n2 8 10\ndirect\n0.943867 0.015614 0.292056 Mo\n0.051399 0.983133 0.792706 Mo\n0.357414 0.442895 0.944347 H\n0.655175 0.557558 0.445026 H\n0.422750 0.197396 0.302519 H\n0.569324 0.806989 0.824400 H\n0.629537 0.441631 0.071422 H\n0.165962 0.640848 0.168238 H\n0.378250 0.559866 0.571350 H\n0.833093 0.358585 0.664214 H\n0.011167 0.969258 0.008356 O\n0.978292 0.028080 0.507159 O\n0.445905 0.531223 0.022873 O\n0.561319 0.469234 0.521766 O\n0.475516 0.045687 0.282651 O\n0.520820 0.954835 0.789847 O\n0.930593 0.274635 0.223342 O\n0.055793 0.720732 0.263274 O\n0.072036 0.724121 0.723645 O\n0.943623 0.278221 0.759831 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 2.6924911475460616,
"density_atomic": 0.09009652948200407,
"volume": 221.9841331845619,
"volume_molar": 6.684098482620095,
"formula_full": "Mo2 H8 O10",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
"energy": -126.2669772,
"energy_per_atom": -6.31334886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.9929772,
"band_gap": 1.8154,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.135000Z",
"spacegroup": 1
},
{
"id": "mp-771340",
"created_at": "2022-09-04T14:45:38.793123Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n0.000012 -0.000019 6.628282\n8.630088 5.234925 0.000003\n-8.370859 5.012112 -0.000036\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.522922 0.019796 0.020615 Li\n0.522886 0.519792 0.520660 Li\n0.022936 0.980197 0.979380 Li\n0.022875 0.480209 0.479342 Li\n0.198195 0.305573 0.126671 Li\n0.198236 0.805577 0.626692 Li\n0.698233 0.694440 0.873328 Li\n0.698226 0.194418 0.373307 Li\n0.385997 0.481365 0.960033 Li\n0.386136 0.981361 0.460030 Li\n0.885990 0.518636 0.039967 Li\n0.886168 0.018646 0.539981 Li\n0.750074 0.661821 0.378153 Mn\n0.250072 0.338187 0.621854 Mn\n0.750387 0.161553 0.878012 Mn\n0.250378 0.838444 0.122001 Mn\n0.250985 0.640338 0.311752 P\n0.251033 0.140327 0.811693 P\n0.750992 0.359660 0.688250 P\n0.751031 0.859670 0.188304 P\n0.740181 0.330967 0.202404 C\n0.740202 0.830977 0.702447 C\n0.240194 0.669035 0.797597 C\n0.240188 0.169022 0.297547 C\n0.707620 0.192415 0.167539 O\n0.707635 0.692420 0.667532 O\n0.207640 0.807588 0.832461 O\n0.207613 0.307575 0.332458 O\n0.765142 0.429642 0.346796 O\n0.765177 0.929622 0.846870 O\n0.265150 0.570359 0.653205 O\n0.265160 0.070372 0.153127 O\n0.071970 0.155810 0.923199 O\n0.071919 0.655827 0.423241 O\n0.571966 0.844193 0.076803 O\n0.571925 0.344172 0.576757 O\n0.441273 0.615488 0.388560 O\n0.441336 0.115450 0.888439 O\n0.941279 0.384511 0.611442 O\n0.941335 0.884531 0.111543 O\n0.750531 0.371766 0.094125 O\n0.750555 0.871841 0.594225 O\n0.250540 0.628236 0.905878 O\n0.250559 0.128163 0.405775 O\n0.212031 0.510086 0.146343 O\n0.212003 0.010089 0.646282 O\n0.712037 0.489918 0.853656 O\n0.712024 0.989913 0.353717 O\n0.277366 0.290430 0.804983 O\n0.277370 0.790427 0.305026 O\n0.777355 0.709567 0.195017 O\n0.777375 0.209575 0.694981 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.6554373112283445,
"density_atomic": 0.0900958858442676,
"volume": 577.1628694553596,
"volume_molar": 6.684146233280154,
"formula_full": "Li12 Mn4 P4 C4 O28",
"formula_reduced": "Li3MnPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -382.58520874,
"energy_per_atom": -7.357407860384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.67720874,
"band_gap": 3.8051,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.340000Z",
"spacegroup": 4
},
{
"id": "mp-1044954",
"created_at": "2022-09-04T14:40:03.555450Z",
"structure_string": "Si2 Ni13 Sb2 O28\n1.0\n5.507021 0.000000 0.000000\n1.531763 8.369310 0.000000\n2.558681 0.191632 10.837073\nSi Ni Sb O\n2 13 2 28\ndirect\n0.772173 0.684684 0.998417 Si\n0.227827 0.315316 0.001583 Si\n0.365725 0.375199 0.699118 Ni\n0.208576 0.642508 0.146934 Ni\n0.929949 0.635276 0.695952 Ni\n0.634275 0.624801 0.300882 Ni\n0.791424 0.357492 0.853066 Ni\n0.282259 0.001476 0.430215 Ni\n0.652263 0.352501 0.142985 Ni\n0.000000 0.000000 0.000000 Ni\n0.430233 0.996206 0.148308 Ni\n0.347737 0.647499 0.857015 Ni\n0.070051 0.364724 0.304048 Ni\n0.569767 0.003794 0.851692 Ni\n0.717741 0.998524 0.569785 Ni\n0.857582 0.991636 0.292755 Sb\n0.142418 0.008364 0.707245 Sb\n0.974885 0.594931 0.296775 O\n0.314034 0.576148 0.411269 O\n0.070106 0.645262 0.000101 O\n0.691765 0.880492 0.999625 O\n0.685966 0.423852 0.588731 O\n0.025115 0.405069 0.703225 O\n0.417172 0.893841 0.570737 O\n0.582828 0.106159 0.429263 O\n0.308235 0.119508 0.000375 O\n0.726544 0.114192 0.154525 O\n0.590385 0.610963 0.120940 O\n0.727221 0.397948 0.297077 O\n0.989648 0.120244 0.571506 O\n0.126776 0.880813 0.155057 O\n0.284642 0.383345 0.128898 O\n0.929894 0.354738 0.999899 O\n0.873224 0.119187 0.844943 O\n0.273456 0.885808 0.845475 O\n0.010352 0.879756 0.428494 O\n0.576128 0.860834 0.293526 O\n0.423872 0.139166 0.706474 O\n0.715358 0.616655 0.871102 O\n0.855509 0.873520 0.703821 O\n0.719068 0.577208 0.583105 O\n0.409615 0.389037 0.879060 O\n0.144491 0.126480 0.296179 O\n0.272779 0.602052 0.702923 O\n0.280932 0.422792 0.416895 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Si",
"Ni",
"Sb",
"O"
],
"chemical_system": "Ni-O-Sb-Si",
"density": 5.022334171303694,
"density_atomic": 0.09009363876899035,
"volume": 499.4803253022644,
"volume_molar": 6.684312946268502,
"formula_full": "Si2 Ni13 Sb2 O28",
"formula_reduced": "Si2Ni13(SbO14)2",
"formula_anonymous": "A2B2C13D28",
"energy": -279.66337271000003,
"energy_per_atom": -6.214741615777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.12237271,
"band_gap": 0.1459000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0001716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.185000Z",
"spacegroup": 2
},
{
"id": "mp-850784",
"created_at": "2022-09-04T14:42:06.525051Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.225720 0.000000 0.000000\n-2.234308 5.424652 0.000000\n-0.302461 -1.790021 13.313319\nLi Mn B O\n4 6 6 18\ndirect\n0.814816 0.469243 0.127803 Li\n0.475020 0.776617 0.460943 Li\n0.524980 0.223383 0.539057 Li\n0.185184 0.530757 0.872197 Li\n0.364109 0.510277 0.256084 Mn\n0.012748 0.837208 0.591181 Mn\n0.676638 0.155346 0.917037 Mn\n0.323362 0.844654 0.082963 Mn\n0.987252 0.162792 0.408819 Mn\n0.635891 0.489723 0.743916 Mn\n0.243716 0.291301 0.034185 B\n0.907878 0.617413 0.361470 B\n0.574283 0.952148 0.690485 B\n0.425717 0.047852 0.309515 B\n0.092122 0.382587 0.638530 B\n0.756284 0.708699 0.965815 B\n0.469489 0.220128 0.048853 O\n0.136548 0.551942 0.379081 O\n0.758490 0.539213 0.270644 O\n0.436788 0.899288 0.597148 O\n0.187248 0.438237 0.114575 O\n0.844913 0.764846 0.438215 O\n0.560038 0.136423 0.762944 O\n0.755091 0.835633 0.712654 O\n0.903135 0.761458 0.055669 O\n0.096865 0.238542 0.944331 O\n0.244909 0.164367 0.287346 O\n0.439962 0.863577 0.237056 O\n0.155087 0.235154 0.561785 O\n0.812752 0.561763 0.885425 O\n0.563212 0.100712 0.402852 O\n0.241510 0.460787 0.729356 O\n0.863452 0.448058 0.620919 O\n0.530511 0.779872 0.951147 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.125031762577961,
"density_atomic": 0.0900895795443586,
"volume": 377.40213875966606,
"volume_molar": 6.684614125693415,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.36466698,
"energy_per_atom": -8.098960793529411,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -252.99066698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.314000Z",
"spacegroup": 2
},
{
"id": "mp-760257",
"created_at": "2022-09-04T14:42:22.137832Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.289604 0.000000 0.000000\n-0.030617 -9.056137 0.000000\n2.512059 4.461476 10.195619\nLi Fe B O\n4 8 8 24\ndirect\n0.160735 0.829413 0.644128 Li\n0.354459 0.684214 0.385543 Li\n0.607960 0.951704 0.905264 Li\n0.428124 0.066201 0.164548 Li\n0.404901 0.718158 0.131285 Fe\n0.095079 0.765367 0.879876 Fe\n0.851616 0.864599 0.382889 Fe\n0.662159 0.641526 0.625281 Fe\n0.349962 0.347140 0.384086 Fe\n0.139806 0.168854 0.632584 Fe\n0.910883 0.242786 0.131298 Fe\n0.596802 0.271566 0.868090 Fe\n0.641990 0.977723 0.629052 B\n0.898679 0.909049 0.129629 B\n0.149295 0.491025 0.632074 B\n0.401950 0.383019 0.125858 B\n0.848613 0.529437 0.372711 B\n0.601003 0.611521 0.881822 B\n0.350310 0.009091 0.377039 B\n0.106915 0.103736 0.877895 B\n0.127033 0.874474 0.084975 O\n0.471730 0.863918 0.351412 O\n0.217786 0.960320 0.866553 O\n0.505605 0.841991 0.618725 O\n0.877815 0.963513 0.589073 O\n0.797593 0.820295 0.186614 O\n0.312910 0.529574 0.159455 O\n0.064305 0.650774 0.685955 O\n0.719056 0.726279 0.849777 O\n0.620210 0.536090 0.412861 O\n0.986414 0.670147 0.390536 O\n0.379945 0.656227 0.930009 O\n0.617721 0.342801 0.068902 O\n0.361335 0.478928 0.578483 O\n0.286712 0.260472 0.149919 O\n0.952985 0.382883 0.317218 O\n0.698307 0.471074 0.870936 O\n0.224173 0.213375 0.846265 O\n0.134884 0.022384 0.430527 O\n0.439043 0.124788 0.346027 O\n0.013336 0.368392 0.634629 O\n0.762516 0.034088 0.111238 O\n0.548562 0.128108 0.679721 O\n0.870881 0.132213 0.917724 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2129211016994152,
"density_atomic": 0.09008924232224126,
"volume": 488.40459599622216,
"volume_molar": 6.684639147545869,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.00433658000003,
"energy_per_atom": -7.886462195000001,
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"band_gap": 1.1149,
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"updated_at": "2021-11-28T01:35:45.489000Z",
"spacegroup": 1
},
{
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"total_magnetization": 0.0001979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.146000Z",
"spacegroup": 42
},
{
"id": "mp-1641030",
"created_at": "2022-09-04T14:40:30.499162Z",
"structure_string": "Li16 Co10 O20\n1.0\n2.813394 -5.609361 2.193612\n-3.573718 -3.657911 -6.972007\n7.902934 5.830827 -2.290599\nLi Co O\n16 10 20\ndirect\n0.910061 0.060849 0.247386 Li\n0.411268 0.069094 0.759027 Li\n0.290104 0.139064 0.352748 Li\n0.789002 0.130785 0.841003 Li\n0.286776 0.441809 0.447212 Li\n0.781450 0.441045 0.945328 Li\n0.418497 0.759130 0.654534 Li\n0.913200 0.758224 0.152718 Li\n0.149655 0.267645 0.853171 Li\n0.644885 0.268606 0.358719 Li\n0.555358 0.931485 0.241415 Li\n0.050325 0.932202 0.746769 Li\n0.180004 0.549768 0.054579 Li\n0.676040 0.549385 0.557219 Li\n0.523887 0.650582 0.042762 Li\n0.019896 0.650284 0.545391 Li\n0.099930 0.599994 0.799960 Co\n0.599998 0.599957 0.299935 Co\n0.698523 0.197481 0.597619 Co\n0.199854 0.197613 0.098635 Co\n0.000194 0.002339 0.501378 Co\n0.501300 0.002544 0.002465 Co\n0.412140 0.406260 0.707994 Co\n0.908773 0.405639 0.207359 Co\n0.787805 0.793866 0.892073 Co\n0.291281 0.794291 0.392602 Co\n0.093668 0.260317 0.263380 O\n0.588961 0.263023 0.772553 O\n0.611051 0.937073 0.827600 O\n0.106353 0.939600 0.336630 O\n0.789168 0.091340 0.413545 O\n0.269106 0.101798 0.921431 O\n0.930483 0.097827 0.678424 O\n0.411213 0.109004 0.186646 O\n0.236383 0.563200 0.650864 O\n0.736810 0.559536 0.150420 O\n0.963533 0.636878 0.949097 O\n0.463125 0.640346 0.449432 O\n0.505039 0.329101 0.521544 O\n0.017034 0.320678 0.024219 O\n0.694881 0.870980 0.078520 O\n0.183092 0.879387 0.575805 O\n0.286924 0.489781 0.879058 O\n0.785662 0.487405 0.378739 O\n0.414406 0.712630 0.221224 O\n0.912900 0.710157 0.720868 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.318151156282172,
"density_atomic": 0.09008338282744707,
"volume": 510.63801731460376,
"volume_molar": 6.6850739514692625,
"formula_full": "Li16 Co10 O20",
"formula_reduced": "Li8(CoO2)5",
"formula_anonymous": "A5B8C10",
"energy": -279.33580168,
"energy_per_atom": -6.072517427826086,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.21580168,
"band_gap": 0.6249000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0276487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.591000Z",
"spacegroup": 2
}
]
}