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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10227",
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"results": [
{
"id": "mp-1643099",
"created_at": "2022-09-04T14:41:06.919301Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-0.172865 -0.098249 5.992534\n9.942702 -0.087950 -2.161255\n1.563681 7.436183 -0.952902\nLi Mn O\n14 10 24\ndirect\n0.167990 0.250406 0.167133 Li\n0.166863 0.750163 0.166752 Li\n0.666889 0.250013 0.166695 Li\n0.666679 0.749992 0.166536 Li\n0.171638 0.003063 0.664731 Li\n0.161952 0.497028 0.668715 Li\n0.498240 0.248766 0.504528 Li\n0.511950 0.754195 0.510406 Li\n0.834413 0.251051 0.828808 Li\n0.820294 0.745633 0.822564 Li\n0.004531 0.241929 0.505354 Li\n0.002469 0.743621 0.507107 Li\n0.328555 0.258006 0.828049 Li\n0.330628 0.756498 0.826282 Li\n0.667041 0.998948 0.667443 Mn\n0.995601 0.998432 0.996526 Mn\n0.334641 0.003167 0.336577 Mn\n0.490579 0.499663 0.992483 Mn\n0.844022 0.501714 0.336020 Mn\n0.666476 0.501072 0.665765 Mn\n0.998739 0.496872 0.996930 Mn\n0.337830 0.501573 0.336834 Mn\n0.489404 0.998289 0.997353 Mn\n0.842531 0.000213 0.340585 Mn\n0.804552 0.102791 0.083752 O\n0.846776 0.614313 0.095616 O\n0.528456 0.396987 0.249416 O\n0.486416 0.885553 0.237794 O\n0.348105 0.117892 0.086097 O\n0.346556 0.615473 0.090463 O\n0.985293 0.382131 0.247395 O\n0.986888 0.884464 0.242873 O\n0.181612 0.124446 0.406029 O\n0.144547 0.607716 0.404961 O\n0.151748 0.375606 0.927508 O\n0.189087 0.892427 0.928442 O\n0.687738 0.116305 0.432741 O\n0.688302 0.618076 0.427801 O\n0.645520 0.383682 0.900402 O\n0.645132 0.881876 0.905321 O\n0.509753 0.111963 0.761065 O\n0.507094 0.615708 0.751591 O\n0.823736 0.388049 0.572319 O\n0.826048 0.884236 0.581533 O\n0.966042 0.106289 0.755132 O\n0.965740 0.608268 0.754079 O\n0.367366 0.393689 0.578207 O\n0.367539 0.891753 0.579288 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.88483753677798,
"density_atomic": 0.10896828776776679,
"volume": 440.4951292094962,
"volume_molar": 5.5265076504041115,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.9487253,
"energy_per_atom": -7.0822651104166665,
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"updated_at": "2021-11-28T01:35:12.797000Z",
"spacegroup": 2
},
{
"id": "mp-1229248",
"created_at": "2022-09-04T14:42:13.212456Z",
"structure_string": "Ca65 Ga24 Sn19\n1.0\n-8.123027 -8.123027 -0.000000\n-0.000000 8.123027 -8.123027\n16.258602 -16.258602 -16.258602\nCa Ga Sn\n65 24 19\ndirect\n0.333535 0.333792 0.833543 Ca\n0.014549 0.666667 0.166667 Ca\n0.666409 0.999541 0.499790 Ca\n0.555045 0.444955 0.945758 Ca\n0.227390 0.772610 0.271862 Ca\n0.889091 0.110909 0.610943 Ca\n0.666208 0.666465 0.833543 Ca\n0.333333 0.985451 0.166667 Ca\n0.000459 0.333591 0.499790 Ca\n0.555045 0.110088 0.945758 Ca\n0.227390 0.454781 0.271862 Ca\n0.889091 0.778182 0.610943 Ca\n0.333535 0.999742 0.833543 Ca\n0.014549 0.347883 0.166667 Ca\n0.666409 0.666868 0.499790 Ca\n0.666208 0.999742 0.833543 Ca\n0.333333 0.347883 0.166667 Ca\n0.000459 0.666868 0.499790 Ca\n0.777576 0.555151 0.722390 Ca\n0.439276 0.878553 0.061472 Ca\n0.111622 0.223245 0.387575 Ca\n0.777576 0.222424 0.722390 Ca\n0.439276 0.560724 0.061472 Ca\n0.111622 0.888378 0.387575 Ca\n0.444849 0.222424 0.722390 Ca\n0.121447 0.560724 0.061472 Ca\n0.776755 0.888378 0.387575 Ca\n0.000258 0.333792 0.833543 Ca\n0.652117 0.666667 0.166667 Ca\n0.333132 0.999541 0.499790 Ca\n0.000258 0.666465 0.833543 Ca\n0.652117 0.985451 0.166667 Ca\n0.333132 0.333591 0.499790 Ca\n0.889912 0.444955 0.945758 Ca\n0.545219 0.772610 0.271862 Ca\n0.221818 0.110909 0.610943 Ca\n0.333333 0.666667 0.666667 Ca\n-0.000000 -0.000000 0.001505 Ca\n0.666667 0.333333 0.331828 Ca\n0.159626 0.840374 0.710122 Ca\n0.826946 0.173054 0.044326 Ca\n0.492749 0.507251 0.375892 Ca\n0.159626 0.319250 0.710122 Ca\n0.826946 0.653892 0.044326 Ca\n0.492749 0.985498 0.375892 Ca\n-0.000000 0.000000 0.869754 Ca\n0.666667 0.333333 0.203605 Ca\n0.333333 0.666667 0.536185 Ca\n0.680750 0.840374 0.710122 Ca\n0.346108 0.173054 0.044326 Ca\n0.014502 0.507251 0.375892 Ca\n0.173918 0.826082 0.957441 Ca\n0.839720 0.160279 0.289008 Ca\n0.507041 0.492959 0.623211 Ca\n0.173918 0.347835 0.957441 Ca\n0.839720 0.679442 0.289008 Ca\n0.507041 0.014083 0.623211 Ca\n0.333333 0.666667 0.797149 Ca\n-0.000000 -0.000000 0.129728 Ca\n0.666667 0.333333 0.463579 Ca\n0.652165 0.826082 0.957441 Ca\n0.320558 0.160279 0.289008 Ca\n0.985917 0.492959 0.623211 Ca\n-0.000000 0.000000 0.499117 Ca\n0.666667 0.333333 0.834216 Ca\n0.921277 0.078723 0.769637 Ga\n0.587631 0.412369 0.103148 Ga\n0.254570 0.745430 0.436705 Ga\n0.921277 0.842555 0.769637 Ga\n0.587631 0.175262 0.103148 Ga\n0.254570 0.509139 0.436705 Ga\n-0.000000 -0.000000 0.690620 Ga\n0.666667 0.333333 0.024440 Ga\n0.333333 0.666667 0.357448 Ga\n0.157445 0.078723 0.769637 Ga\n0.824738 0.412369 0.103148 Ga\n0.490861 0.745430 0.436705 Ga\n0.412097 0.587903 0.896628 Ga\n0.079036 0.920964 0.230185 Ga\n0.745389 0.254611 0.563697 Ga\n0.412097 0.824194 0.896628 Ga\n0.079036 0.158071 0.230185 Ga\n0.745389 0.490779 0.563697 Ga\n0.333333 0.666667 0.975886 Ga\n0.000000 -0.000000 0.308893 Ga\n0.666667 0.333333 0.642713 Ga\n0.175806 0.587903 0.896628 Ga\n0.841929 0.920964 0.230185 Ga\n0.509221 0.254611 0.563697 Ga\n0.478001 0.956000 0.738688 Sn\n0.141188 0.282376 0.069524 Sn\n0.811761 0.623522 0.406894 Sn\n0.854906 0.145094 0.926439 Sn\n0.525478 0.474522 0.263810 Sn\n0.188666 0.811334 0.594645 Sn\n0.044000 0.521999 0.738688 Sn\n0.717624 0.858812 0.069524 Sn\n0.376478 0.188239 0.406894 Sn\n0.854906 0.709811 0.926439 Sn\n0.525478 0.050958 0.263810 Sn\n0.188666 0.377333 0.594645 Sn\n0.478001 0.521999 0.738688 Sn\n0.141188 0.858812 0.069524 Sn\n0.811761 0.188239 0.406894 Sn\n0.290189 0.145094 0.926439 Sn\n0.949042 0.474522 0.263810 Sn\n0.622667 0.811334 0.594645 Sn\n0.333333 0.666667 0.166667 Sn\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"Sn"
],
"chemical_system": "Ca-Ga-Sn",
"density": 3.3711814631990022,
"density_atomic": 0.03355702931165163,
"volume": 3218.401694529628,
"volume_molar": 17.945988913592537,
"formula_full": "Ca65 Ga24 Sn19",
"formula_reduced": "Ca65Ga24Sn19",
"formula_anonymous": "A19B24C65",
"energy": -339.96243903,
"energy_per_atom": -3.1478003613888887,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -339.96243903,
"band_gap": 0.1431,
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"is_magnetic": false,
"total_magnetization": 0.004184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.432000Z",
"spacegroup": 164
},
{
"id": "mp-1041507",
"created_at": "2022-09-04T14:43:01.770490Z",
"structure_string": "Mg6 Ni6 As8 O32\n1.0\n5.145135 0.000000 0.000000\n0.000000 8.570131 0.000000\n0.000000 5.726200 14.894171\nMg Ni As O\n6 6 8 32\ndirect\n0.546168 0.310226 0.211262 Mg\n0.046168 0.689774 0.288738 Mg\n0.453832 0.689774 0.788738 Mg\n0.953832 0.310226 0.711262 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.489092 0.205765 0.624424 Ni\n0.510908 0.794235 0.375576 Ni\n0.989092 0.794235 0.875576 Ni\n0.010908 0.205765 0.124424 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.990303 0.042644 0.350095 As\n0.488052 0.417259 0.398025 As\n0.988052 0.582741 0.101975 As\n0.011948 0.417259 0.898025 As\n0.009697 0.957356 0.649905 As\n0.511948 0.582741 0.601975 As\n0.509697 0.042644 0.850095 As\n0.490303 0.957356 0.149905 As\n0.411813 0.801992 0.252591 O\n0.924177 0.753722 0.007820 O\n0.409343 0.395645 0.301201 O\n0.383786 0.144539 0.159144 O\n0.590657 0.604355 0.698799 O\n0.088187 0.801992 0.752591 O\n0.909343 0.604355 0.198799 O\n0.713638 0.514691 0.895459 O\n0.675966 0.094794 0.926834 O\n0.588187 0.198008 0.747409 O\n0.116214 0.144539 0.659144 O\n0.286362 0.485309 0.104541 O\n0.275871 0.574902 0.407188 O\n0.324034 0.905206 0.073166 O\n0.678231 0.987350 0.628590 O\n0.178231 0.012650 0.871410 O\n0.775871 0.425098 0.092812 O\n0.090657 0.395645 0.801201 O\n0.175966 0.905206 0.573166 O\n0.213638 0.485309 0.604541 O\n0.821769 0.987350 0.128590 O\n0.321769 0.012650 0.371410 O\n0.075823 0.246278 0.992180 O\n0.424177 0.246278 0.492180 O\n0.724129 0.425098 0.592812 O\n0.911813 0.198008 0.247409 O\n0.616214 0.855461 0.840856 O\n0.824034 0.094794 0.426834 O\n0.575823 0.753722 0.507820 O\n0.786362 0.514691 0.395459 O\n0.224129 0.574902 0.907188 O\n0.883786 0.855461 0.340856 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Ni",
"As",
"O"
],
"chemical_system": "As-Mg-Ni-O",
"density": 4.0690910910386595,
"density_atomic": 0.07917768015080574,
"volume": 656.7507396144749,
"volume_molar": 7.605856534985531,
"formula_full": "Mg6 Ni6 As8 O32",
"formula_reduced": "Mg3Ni3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -339.96438102,
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"updated_at": "2021-11-28T01:36:00.167000Z",
"spacegroup": 14
},
{
"id": "mp-1643980",
"created_at": "2022-09-04T14:46:11.912261Z",
"structure_string": "Li14 Mn10 O24\n1.0\n2.839393 5.588678 1.533484\n-7.585813 5.352426 -0.007644\n-0.138166 0.072090 7.647263\nLi Mn O\n14 10 24\ndirect\n0.415557 0.419409 0.669178 Li\n0.916030 0.919035 0.668593 Li\n0.289500 0.796460 0.166960 Li\n0.789427 0.296708 0.167844 Li\n0.540074 0.050901 0.157121 Li\n0.040237 0.551702 0.157776 Li\n0.628860 0.129452 0.506605 Li\n0.128916 0.628962 0.506225 Li\n0.707437 0.191222 0.833778 Li\n0.208301 0.691301 0.833801 Li\n0.471131 0.959902 0.821841 Li\n0.971603 0.459983 0.822093 Li\n0.364153 0.872203 0.512279 Li\n0.864153 0.372968 0.512296 Li\n0.668958 0.666209 0.666071 Mn\n0.497716 0.502102 0.997675 Mn\n0.997593 0.002922 0.996553 Mn\n0.331855 0.330051 0.337505 Mn\n0.831792 0.830990 0.336503 Mn\n0.168334 0.166153 0.665540 Mn\n0.753638 0.755205 0.991926 Mn\n0.253416 0.255719 0.993004 Mn\n0.080451 0.076923 0.336092 Mn\n0.580891 0.577080 0.336809 Mn\n0.248744 0.019584 0.098532 O\n0.748944 0.519745 0.098903 O\n0.581464 0.784745 0.249617 O\n0.081113 0.284602 0.249851 O\n0.588626 0.374922 0.405763 O\n0.088660 0.875093 0.405132 O\n0.740256 0.982307 0.925936 O\n0.240426 0.482592 0.926750 O\n0.423118 0.187000 0.750653 O\n0.923741 0.686935 0.750193 O\n0.415873 0.646176 0.573504 O\n0.915985 0.146108 0.573106 O\n0.501074 0.270474 0.090275 O\n0.001244 0.770582 0.089334 O\n0.828096 0.065471 0.248816 O\n0.328217 0.565403 0.249890 O\n0.334623 0.096115 0.427524 O\n0.835108 0.596039 0.427519 O\n0.501185 0.735898 0.900419 O\n0.001492 0.235962 0.900606 O\n0.178390 0.967881 0.753327 O\n0.677860 0.468214 0.754759 O\n0.658469 0.867093 0.577240 O\n0.157265 0.367501 0.578283 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8827987009232006,
"density_atomic": 0.10891109915948355,
"volume": 440.72643073513916,
"volume_molar": 5.529409588623746,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.96722705,
"energy_per_atom": -7.082650563541667,
"energy_above_hull": null,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:25.320000Z",
"spacegroup": 1
},
{
"id": "mp-1227002",
"created_at": "2022-09-04T14:40:08.243146Z",
"structure_string": "Ce4 Ti4 Nb4 O24\n1.0\n5.357317 0.000000 0.000000\n0.000000 7.552078 0.000000\n0.000000 0.000000 11.180330\nCe Ti Nb O\n4 4 4 24\ndirect\n0.547354 0.749707 0.041853 Ce\n0.952646 0.749707 0.541853 Ce\n0.452646 0.249707 0.958147 Ce\n0.047354 0.249707 0.458147 Ce\n0.528089 0.991431 0.358699 Ti\n0.471911 0.491431 0.641301 Ti\n0.028089 0.491431 0.141301 Ti\n0.971911 0.991431 0.858699 Ti\n0.966381 0.505582 0.852820 Nb\n0.033619 0.005582 0.147180 Nb\n0.466381 0.005582 0.647180 Nb\n0.533619 0.505582 0.352820 Nb\n0.874614 0.438205 0.288018 O\n0.633162 0.064512 0.790870 O\n0.125386 0.938205 0.711982 O\n0.366838 0.564512 0.209130 O\n0.133162 0.564512 0.709130 O\n0.374614 0.938205 0.211982 O\n0.866838 0.064512 0.290870 O\n0.625386 0.438205 0.788018 O\n0.938303 0.747490 0.144588 O\n0.561697 0.747490 0.644588 O\n0.061697 0.247490 0.855412 O\n0.438303 0.247490 0.355412 O\n0.659902 0.752921 0.381303 O\n0.840098 0.752921 0.881303 O\n0.340098 0.252921 0.618697 O\n0.159902 0.252921 0.118697 O\n0.761729 0.460125 0.026244 O\n0.734833 0.040028 0.524743 O\n0.238271 0.960125 0.973756 O\n0.265167 0.540028 0.475257 O\n0.234833 0.540028 0.975257 O\n0.261729 0.960125 0.473756 O\n0.765167 0.040028 0.024743 O\n0.738271 0.460125 0.526244 O\n",
"nsites": 36,
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"elements": [
"Ce",
"Ti",
"Nb",
"O"
],
"chemical_system": "Ce-Nb-O-Ti",
"density": 5.534143374065989,
"density_atomic": 0.07958552152471116,
"volume": 452.34358348486876,
"volume_molar": 7.566879810079698,
"formula_full": "Ce4 Ti4 Nb4 O24",
"formula_reduced": "CeTiNbO6",
"formula_anonymous": "ABCD6",
"energy": -339.96911336000005,
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"updated_at": "2021-11-28T01:34:52.652000Z",
"spacegroup": 33
},
{
"id": "mp-743768",
"created_at": "2022-09-04T14:46:55.342224Z",
"structure_string": "Ba2 La6 Mn8 O24\n1.0\n5.591768 -5.631931 0.000000\n5.591768 5.631931 0.000000\n-0.080616 0.000000 7.935995\nBa La Mn O\n2 6 8 24\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.254152 0.750000 0.245848 La\n0.750000 0.245848 0.254152 La\n0.745848 0.250000 0.754152 La\n0.245848 0.254152 0.750000 La\n0.250000 0.754152 0.745848 La\n0.754152 0.745848 0.250000 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.012907 0.487093 O\n0.535311 0.250852 0.478545 O\n0.749148 0.521455 0.464689 O\n0.027078 0.750000 0.472922 O\n0.521455 0.464689 0.749148 O\n0.987093 0.512907 0.750000 O\n0.250000 0.527078 0.972922 O\n0.035311 0.978545 0.750852 O\n0.512907 0.750000 0.987093 O\n0.472922 0.027078 0.750000 O\n0.978545 0.750852 0.035311 O\n0.249148 0.964689 0.021455 O\n0.750852 0.035311 0.978545 O\n0.021455 0.249148 0.964689 O\n0.527078 0.972922 0.250000 O\n0.487093 0.250000 0.012907 O\n0.964689 0.021455 0.249148 O\n0.750000 0.472922 0.027078 O\n0.012907 0.487093 0.250000 O\n0.478545 0.535311 0.250852 O\n0.972922 0.250000 0.527078 O\n0.250852 0.478545 0.535311 O\n0.464689 0.749148 0.521455 O\n0.750000 0.987093 0.512907 O\n",
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