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{
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"results": [
{
"id": "mp-1233035",
"created_at": "2022-09-04T14:47:46.680932Z",
"structure_string": "Sm4 Tm4 Mg1 O12\n1.0\n5.756574 0.000000 0.041629\n0.000000 7.875608 0.000000\n0.041492 0.000000 6.264598\nSm Tm Mg O\n4 4 1 12\ndirect\n0.004849 0.250000 0.101753 Sm\n0.443167 0.750000 0.445743 Sm\n0.466847 0.250000 0.376331 Sm\n0.950817 0.750000 0.061254 Sm\n0.973252 0.983178 0.554076 Tm\n0.973252 0.516822 0.554076 Tm\n0.466540 0.956357 0.961935 Tm\n0.466540 0.543643 0.961935 Tm\n0.627362 0.250000 0.769787 Mg\n0.128283 0.750000 0.706861 O\n0.185690 0.517149 0.238404 O\n0.185690 0.982851 0.238404 O\n0.369465 0.435852 0.645213 O\n0.369465 0.064148 0.645213 O\n0.414234 0.250000 0.026170 O\n0.646203 0.750000 0.774690 O\n0.699811 0.945142 0.286372 O\n0.699811 0.554858 0.286372 O\n0.834433 0.063355 0.872667 O\n0.834433 0.436645 0.872667 O\n0.853605 0.250000 0.474245 O\n",
"nsites": 21,
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"elements": [
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"Mg",
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],
"chemical_system": "Mg-O-Sm-Tm",
"density": 8.732254019846515,
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"volume": 284.0014707611496,
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"formula_full": "Sm4 Tm4 Mg1 O12",
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"formula_anonymous": "AB4C4D12",
"energy": -171.28722417,
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"total_magnetization": 1.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.363000Z",
"spacegroup": 6
},
{
"id": "mp-1003318",
"created_at": "2022-09-04T14:47:46.434067Z",
"structure_string": "Ca1 Mn16 O32\n1.0\n-0.000244 -0.000002 -5.907135\n-0.022859 -9.853596 0.000016\n-9.972498 0.020799 -0.000395\nCa Mn O\n1 16 32\ndirect\n0.000059 0.496516 0.426937 Ca\n0.500102 0.171355 0.353379 Mn\n0.000011 0.163479 0.346455 Mn\n0.499868 0.349083 0.832098 Mn\n0.000089 0.347297 0.833651 Mn\n0.000150 0.656550 0.156300 Mn\n0.500044 0.647256 0.166958 Mn\n0.999996 0.833219 0.647476 Mn\n0.499821 0.830923 0.645117 Mn\n0.750673 0.666767 0.845494 Mn\n0.249179 0.666788 0.845577 Mn\n0.751579 0.847534 0.331927 Mn\n0.248462 0.847281 0.331943 Mn\n0.750063 0.150933 0.665227 Mn\n0.249810 0.151046 0.665225 Mn\n0.750737 0.330993 0.149134 Mn\n0.249438 0.331027 0.148913 Mn\n0.749079 0.956866 0.657851 O\n0.250682 0.956873 0.657850 O\n0.752457 0.664431 0.036193 O\n0.247502 0.664408 0.036251 O\n0.749053 0.333038 0.955189 O\n0.250913 0.333038 0.955213 O\n0.753612 0.040900 0.339729 O\n0.246557 0.040875 0.339764 O\n0.000043 0.457785 0.165459 O\n0.500109 0.453598 0.162867 O\n0.999955 0.173496 0.541666 O\n0.499964 0.172647 0.544340 O\n0.500053 0.829296 0.453826 O\n0.999997 0.827611 0.455275 O\n0.499970 0.542227 0.831219 O\n0.999907 0.541510 0.828994 O\n0.499912 0.796100 0.836671 O\n0.999886 0.796396 0.838407 O\n0.000056 0.846830 0.202196 O\n0.500058 0.839681 0.205341 O\n0.000146 0.201400 0.153893 O\n0.500060 0.203194 0.160642 O\n0.499936 0.155315 0.793095 O\n0.999931 0.153818 0.792784 O\n0.767604 0.307376 0.343629 O\n0.232648 0.307365 0.343678 O\n0.752788 0.345946 0.702720 O\n0.247099 0.345989 0.702715 O\n0.752845 0.701374 0.647827 O\n0.246950 0.701394 0.647862 O\n0.767825 0.648431 0.297596 O\n0.232325 0.648405 0.297549 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.093846132206323,
"density_atomic": 0.08441475673041231,
"volume": 580.4672298764874,
"volume_molar": 7.13399054057854,
"formula_full": "Ca1 Mn16 O32",
"formula_reduced": "CaMn16O32",
"formula_anonymous": "AB16C32",
"energy": -400.1935101,
"energy_per_atom": -8.167214491836734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -351.5215101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.9997506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.543000Z",
"spacegroup": 6
},
{
"id": "mp-1235039",
"created_at": "2022-09-04T14:47:46.071075Z",
"structure_string": "Cs2 Li1 I2 O6\n1.0\n4.946703 0.286301 0.000000\n0.303414 7.162706 0.000000\n0.000000 0.000000 6.558400\nCs Li I O\n2 1 2 6\ndirect\n0.522790 0.575502 0.000000 Cs\n0.472843 0.984576 0.500000 Cs\n0.283877 0.217338 0.000000 Li\n0.937931 0.990026 0.000000 I\n0.964581 0.490009 0.500000 I\n0.595893 0.482113 0.500000 O\n0.002235 0.651080 0.284702 O\n0.002235 0.651080 0.715298 O\n0.984502 0.170184 0.792936 O\n0.512500 0.993907 0.000000 O\n0.984502 0.170184 0.207064 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Cs",
"Li",
"I",
"O"
],
"chemical_system": "Cs-I-Li-O",
"density": 4.459678879543403,
"density_atomic": 0.047453460155079896,
"volume": 231.80606775673553,
"volume_molar": 12.690625173210535,
"formula_full": "Cs2 Li1 I2 O6",
"formula_reduced": "Cs2Li(IO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -49.92307881,
"energy_per_atom": -4.53846171,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -45.80107881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.350000Z",
"spacegroup": 6
},
{
"id": "mp-1176474",
"created_at": "2022-09-04T14:47:45.831484Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.976168 0.000000 0.000000\n0.000000 9.871456 0.000000\n0.000000 0.066140 14.640723\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.215076 0.144938 Mn\n0.000000 0.217257 0.478677 Mn\n0.000000 0.213298 0.810277 Mn\n0.500000 0.286298 0.645547 Mn\n0.500000 0.277505 0.319096 Fe\n0.500000 0.276629 0.985586 Fe\n0.000000 0.726742 0.011979 Fe\n0.000000 0.727913 0.343979 Fe\n0.000000 0.725704 0.679228 Co\n0.500000 0.770890 0.842720 Co\n0.500000 0.771919 0.178732 Co\n0.500000 0.779221 0.518019 Co\n0.500000 0.095285 0.804270 P\n0.500000 0.097926 0.471706 P\n0.500000 0.094365 0.137995 P\n0.000000 0.399356 0.305008 P\n0.000000 0.398661 0.971849 P\n0.000000 0.402653 0.639066 P\n0.500000 0.602113 0.030459 P\n0.500000 0.602330 0.365698 P\n0.500000 0.598548 0.696213 P\n0.000000 0.902793 0.527131 P\n0.000000 0.898705 0.861676 P\n0.000000 0.902360 0.194987 P\n0.000000 0.054515 0.551520 O\n0.000000 0.055062 0.217708 O\n0.000000 0.051641 0.880786 O\n0.500000 0.122133 0.575192 O\n0.500000 0.118053 0.907186 O\n0.500000 0.118688 0.240577 O\n0.298457 0.166316 0.754742 O\n0.701543 0.166316 0.754742 O\n0.301302 0.168933 0.087596 O\n0.698698 0.168933 0.087596 O\n0.300921 0.172696 0.421832 O\n0.699079 0.172696 0.421832 O\n0.795742 0.327614 0.258979 O\n0.204258 0.327614 0.258979 O\n0.204095 0.326972 0.925666 O\n0.795905 0.326972 0.925666 O\n0.798510 0.333258 0.589868 O\n0.201490 0.333258 0.589868 O\n0.000000 0.379434 0.742956 O\n0.000000 0.378429 0.077092 O\n0.000000 0.379682 0.410262 O\n0.500000 0.450311 0.050240 O\n0.500000 0.449965 0.384612 O\n0.500000 0.445440 0.719115 O\n0.000000 0.551823 0.286403 O\n0.000000 0.551334 0.953388 O\n0.000000 0.557368 0.621121 O\n0.500000 0.617222 0.592150 O\n0.500000 0.627487 0.926311 O\n0.500000 0.627314 0.260932 O\n0.297418 0.675234 0.078171 O\n0.702582 0.675234 0.078171 O\n0.297363 0.675253 0.412451 O\n0.702637 0.675253 0.412451 O\n0.298316 0.670222 0.745404 O\n0.701684 0.670222 0.745404 O\n0.796488 0.828701 0.575671 O\n0.203512 0.828701 0.575671 O\n0.800284 0.829521 0.244984 O\n0.199716 0.829521 0.244984 O\n0.799403 0.828329 0.911024 O\n0.200597 0.828329 0.911024 O\n0.000000 0.874777 0.756991 O\n0.000000 0.883860 0.091638 O\n0.000000 0.884261 0.424321 O\n0.500000 0.941035 0.784062 O\n0.500000 0.947356 0.449632 O\n0.500000 0.941846 0.116931 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.4962377274884364,
"density_atomic": 0.08336158445959273,
"volume": 863.7071915889512,
"volume_molar": 7.224119837740212,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -563.56960455,
"energy_per_atom": -7.82735561875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -508.34560455,
"band_gap": 0.0298,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.179000Z",
"spacegroup": 6
},
{
"id": "mp-1182229",
"created_at": "2022-09-04T14:47:45.331979Z",
"structure_string": "Fe24 O32\n1.0\n6.092214 -0.010662 0.009191\n-0.010960 6.091465 -0.005337\n0.021609 -0.011998 16.978581\nFe O\n24 32\ndirect\n0.500232 0.752633 0.503383 Fe\n0.504847 0.752614 0.004568 Fe\n0.997412 0.748943 0.757218 Fe\n0.498184 0.000314 0.693652 Fe\n0.748327 0.999105 0.877089 Fe\n0.251786 0.493509 0.131715 Fe\n0.995535 0.757099 0.252745 Fe\n0.755582 0.004740 0.376658 Fe\n0.247064 0.999732 0.881205 Fe\n0.244206 0.004302 0.375838 Fe\n0.998145 0.001056 0.569233 Fe\n0.493695 0.500113 0.817387 Fe\n0.501553 0.996693 0.190833 Fe\n0.244825 0.502451 0.630345 Fe\n0.501183 0.503086 0.314052 Fe\n0.000152 0.500653 0.444164 Fe\n0.498221 0.249485 0.504003 Fe\n0.506067 0.245825 0.004929 Fe\n0.006449 0.498365 0.944815 Fe\n0.751561 0.497426 0.129422 Fe\n0.998925 0.253125 0.253951 Fe\n0.998455 0.251010 0.756812 Fe\n0.752447 0.501146 0.631354 Fe\n0.995018 0.997457 0.070997 Fe\n0.490887 0.241859 0.884778 O\n0.272402 0.496573 0.009966 O\n0.274542 0.000477 0.496381 O\n0.497148 0.264223 0.625041 O\n0.499912 0.766249 0.380021 O\n0.245832 0.502546 0.748783 O\n0.990975 0.285753 0.131857 O\n0.722362 0.000241 0.001155 O\n0.770707 0.995343 0.258197 O\n0.752172 0.997411 0.756189 O\n0.016147 0.757326 0.883098 O\n0.279397 0.502089 0.509235 O\n0.498781 0.736774 0.624824 O\n0.278240 0.997367 0.001344 O\n0.240486 0.504015 0.251011 O\n0.510206 0.717180 0.123889 O\n0.492062 0.753627 0.885889 O\n0.999493 0.225371 0.375422 O\n0.719442 0.499602 0.509639 O\n0.248812 0.999329 0.761802 O\n0.000325 0.775047 0.373264 O\n0.505357 0.275985 0.124323 O\n0.747052 0.499927 0.750325 O\n0.723294 0.001498 0.496835 O\n0.500026 0.237670 0.379525 O\n0.737346 0.496971 0.010081 O\n0.997416 0.716959 0.134741 O\n0.760056 0.505295 0.248066 O\n0.998966 0.280267 0.630261 O\n0.227717 0.994901 0.256648 O\n0.998265 0.722861 0.629229 O\n0.014302 0.238382 0.881809 O\n",
"nsites": 56,
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],
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"density": 4.881523758826574,
"density_atomic": 0.08887757597145231,
"volume": 630.0801905082035,
"volume_molar": 6.775770709514316,
"formula_full": "Fe24 O32",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -446.76356682,
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"updated_at": "2021-11-28T01:38:20.810000Z",
"spacegroup": 6
},
{
"id": "mp-1227117",
"created_at": "2022-09-04T14:47:45.233187Z",
"structure_string": "Ca1 Y3 Ti4 O12\n1.0\n7.720339 0.000000 0.000000\n0.000000 5.351553 0.000000\n0.000000 0.008980 5.647871\nCa Y Ti O\n1 3 4 12\ndirect\n0.000000 0.015980 0.938688 Ca\n0.000000 0.479796 0.431970 Y\n0.500000 0.981973 0.068648 Y\n0.500000 0.518012 0.569766 Y\n0.247748 0.001850 0.501488 Ti\n0.752717 0.498022 0.999920 Ti\n0.752252 0.001850 0.501488 Ti\n0.247283 0.498022 0.999920 Ti\n0.000000 0.592577 0.035093 O\n0.000000 0.892678 0.530460 O\n0.500000 0.388358 0.962199 O\n0.500000 0.107476 0.462857 O\n0.689227 0.803303 0.800213 O\n0.306870 0.695690 0.299917 O\n0.200065 0.199476 0.205191 O\n0.800065 0.313234 0.693430 O\n0.799935 0.199476 0.205191 O\n0.199935 0.313234 0.693430 O\n0.310773 0.803303 0.800213 O\n0.693130 0.695690 0.299917 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti-Y",
"density": 4.912002033181993,
"density_atomic": 0.08570951261064282,
"volume": 233.34632750573522,
"volume_molar": 7.026222150342986,
"formula_full": "Ca1 Y3 Ti4 O12",
"formula_reduced": "CaY3Ti4O12",
"formula_anonymous": "AB3C4D12",
"energy": -184.64612725,
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"updated_at": "2021-11-28T01:38:20.188000Z",
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},
{
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