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{
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"results": [
{
"id": "mp-1311873",
"created_at": "2022-09-04T14:45:01.544189Z",
"structure_string": "Li8 Mn8 O16\n1.0\n5.135266 1.597809 -2.525053\n-1.645454 5.715153 -0.004232\n3.500736 1.082604 7.692707\nLi Mn O\n8 8 16\ndirect\n0.997341 0.498581 0.000170 Li\n0.501322 0.000416 0.500675 Li\n0.998481 0.498988 0.500654 Li\n0.502037 0.002745 0.000247 Li\n0.248137 0.749686 0.246577 Li\n0.750058 0.252232 0.751465 Li\n0.247023 0.250867 0.244472 Li\n0.753922 0.750167 0.754770 Li\n0.500406 0.500353 0.000098 Mn\n0.000084 0.000025 0.497267 Mn\n0.256454 0.745877 0.752728 Mn\n0.744685 0.252620 0.250296 Mn\n0.252478 0.248251 0.749808 Mn\n0.746291 0.750015 0.250094 Mn\n0.502449 0.497834 0.499280 Mn\n0.998695 0.000954 0.001541 Mn\n0.040340 0.504680 0.751586 O\n0.535064 0.006837 0.251209 O\n0.958730 0.494568 0.249513 O\n0.466608 0.992399 0.750179 O\n0.477015 0.497749 0.229781 O\n0.007036 0.970187 0.756777 O\n0.503646 0.523995 0.766527 O\n0.013929 0.007057 0.241542 O\n0.265752 0.264979 0.516663 O\n0.768076 0.769791 0.015257 O\n0.263630 0.738126 0.521010 O\n0.733788 0.266020 0.000388 O\n0.734493 0.734126 0.485014 O\n0.231166 0.231137 0.982482 O\n0.737505 0.261737 0.499347 O\n0.263359 0.736999 0.982582 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.1430015036307015,
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"volume": 301.01428440053974,
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"formula_full": "Li8 Mn8 O16",
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"spacegroup": 1
},
{
"id": "mp-1079783",
"created_at": "2022-09-04T14:45:01.576785Z",
"structure_string": "Eu2 Al2\n1.0\n2.082017 -6.310331 0.000000\n2.082017 6.310331 0.000000\n0.000000 0.000000 4.670498\nEu Al\n2 2\ndirect\n0.348513 0.651487 0.750000 Eu\n0.651487 0.348513 0.250000 Eu\n0.060386 0.939614 0.750000 Al\n0.939614 0.060386 0.250000 Al\n",
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"elements": [
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"density": 4.84250826659946,
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"volume": 122.72402700418814,
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"formula_full": "Eu2 Al2",
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:48.808000Z",
"spacegroup": 63
},
{
"id": "mp-805888",
"created_at": "2022-09-04T14:45:01.634876Z",
"structure_string": "Li6 Cr2 H24 C12 O36\n1.0\n9.427547 0.000000 0.000000\n-0.422987 12.018120 0.000000\n-2.703896 -2.131782 7.356785\nLi Cr H C O\n6 2 24 12 36\ndirect\n0.111929 0.984959 0.069615 Li\n0.403944 0.037121 0.104184 Li\n0.073939 0.429772 0.209743 Li\n0.926061 0.570228 0.790257 Li\n0.596056 0.962879 0.895816 Li\n0.888071 0.015041 0.930385 Li\n0.712255 0.701844 0.332554 Cr\n0.287745 0.298156 0.667446 Cr\n0.882048 0.349483 0.037002 H\n0.509289 0.868978 0.216105 H\n0.213848 0.707919 0.177630 H\n0.261477 0.536602 0.122300 H\n0.866642 0.277319 0.172036 H\n0.985150 0.701446 0.334976 H\n0.388065 0.836725 0.427195 H\n0.441818 0.695429 0.461061 H\n0.081317 0.700502 0.456110 H\n0.833374 0.403502 0.404872 H\n0.505007 0.045607 0.343969 H\n0.740697 0.233918 0.401052 H\n0.259303 0.766082 0.598948 H\n0.494993 0.954393 0.656031 H\n0.166626 0.596498 0.595128 H\n0.918683 0.299498 0.543890 H\n0.558182 0.304571 0.538939 H\n0.611935 0.163275 0.572805 H\n0.014850 0.298554 0.665024 H\n0.133358 0.722681 0.827964 H\n0.738523 0.463398 0.877700 H\n0.786152 0.292081 0.822370 H\n0.490711 0.131022 0.783895 H\n0.117952 0.650517 0.962998 H\n0.737628 0.869781 0.116641 C\n0.861057 0.865288 0.166406 C\n0.598232 0.342187 0.158343 C\n0.513596 0.409256 0.270157 C\n0.189415 0.247012 0.377380 C\n0.224408 0.071521 0.364077 C\n0.775592 0.928479 0.635923 C\n0.810585 0.752988 0.622620 C\n0.486404 0.590744 0.729843 C\n0.401768 0.657813 0.841657 C\n0.138943 0.134712 0.833594 C\n0.262372 0.130219 0.883359 C\n0.726059 0.934695 0.016972 O\n0.941303 0.919141 0.099599 O\n0.655813 0.802402 0.183980 O\n0.191153 0.574892 0.120516 O\n0.203011 0.944815 0.238781 O\n0.454479 0.936677 0.261812 O\n0.916848 0.288182 0.092932 O\n0.567775 0.182124 0.068828 O\n0.694445 0.461573 0.167523 O\n0.868542 0.802755 0.274855 O\n0.420287 0.301592 0.269504 O\n0.549798 0.579825 0.356713 O\n0.032169 0.628726 0.358145 O\n0.140296 0.257206 0.263522 O\n0.726917 0.928533 0.512174 O\n0.818182 0.270582 0.369984 O\n0.394475 0.779508 0.503171 O\n0.786512 0.630130 0.488454 O\n0.213488 0.369870 0.511546 O\n0.605525 0.220492 0.496829 O\n0.181818 0.729418 0.630016 O\n0.273083 0.071467 0.487826 O\n0.859704 0.742794 0.736478 O\n0.967831 0.371274 0.641855 O\n0.450202 0.420175 0.643287 O\n0.579713 0.698408 0.730496 O\n0.131458 0.197245 0.725145 O\n0.305555 0.538427 0.832477 O\n0.432225 0.817876 0.931172 O\n0.083152 0.711818 0.907068 O\n0.545521 0.063323 0.738188 O\n0.796989 0.055185 0.761219 O\n0.808847 0.425108 0.879484 O\n0.344187 0.197598 0.816020 O\n0.058697 0.080859 0.900401 O\n0.273941 0.065305 0.983028 O\n",
"nsites": 80,
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"elements": [
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"Cr",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-Li-O",
"density": 1.772900455926348,
"density_atomic": 0.09597689165490832,
"volume": 833.5339749035179,
"volume_molar": 6.274573656389116,
"formula_full": "Li6 Cr2 H24 C12 O36",
"formula_reduced": "Li3CrH12(CO3)6",
"formula_anonymous": "AB3C6D12E18",
"energy": -400.71000666,
"energy_per_atom": -5.0088750832499995,
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"energy_uncorrected": -371.98000666,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:49.064000Z",
"spacegroup": 2
},
{
"id": "mp-1520361",
"created_at": "2022-09-04T14:45:01.731689Z",
"structure_string": "Sr1 Ca1 Ge4 O12\n1.0\n5.344564 0.000000 0.000000\n0.000000 5.344564 -0.000000\n0.000000 -0.000000 7.553290\nSr Ca Ge O\n1 1 4 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.749352 Ge\n0.000000 0.500000 0.250648 Ge\n0.500000 -0.000000 0.749352 Ge\n0.500000 0.000000 0.250648 Ge\n0.251909 0.251909 0.747820 O\n0.251909 0.251909 0.252180 O\n0.748091 0.748091 0.252180 O\n0.748091 0.748091 0.747820 O\n0.748091 0.251909 0.747820 O\n0.748091 0.251909 0.252180 O\n0.251909 0.748091 0.252180 O\n0.251909 0.748091 0.747820 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Ca",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Sr",
"density": 4.696742295005677,
"density_atomic": 0.08342799026685328,
"volume": 215.7549276019366,
"volume_molar": 7.218369687124841,
"formula_full": "Sr1 Ca1 Ge4 O12",
"formula_reduced": "SrCa(GeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -116.14638514,
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"updated_at": "2021-11-28T01:36:47.353000Z",
"spacegroup": 123
},
{
"id": "mp-1225535",
"created_at": "2022-09-04T14:45:01.120823Z",
"structure_string": "Dy18 Mn1 Fe2 Bi6\n1.0\n0.000000 0.000000 -4.210281\n-4.163310 -7.211065 0.000000\n-20.918094 7.269691 0.000000\nDy Mn Fe Bi\n18 1 2 6\ndirect\n0.000000 0.234120 0.000000 Dy\n0.000000 0.565170 0.333439 Dy\n0.000000 0.898609 0.666561 Dy\n0.000000 0.256200 0.255980 Dy\n0.000000 0.589857 0.589345 Dy\n0.000000 0.921539 0.921769 Dy\n0.000000 0.843307 0.078231 Dy\n0.000000 0.179203 0.410655 Dy\n0.000000 0.512180 0.744020 Dy\n0.500000 0.602587 0.000000 Dy\n0.500000 0.935742 0.333353 Dy\n0.500000 0.269096 0.666647 Dy\n0.500000 0.132404 0.132565 Dy\n0.500000 0.465891 0.466207 Dy\n0.500000 0.799439 0.799590 Dy\n0.500000 0.599029 0.200410 Dy\n0.500000 0.932097 0.533793 Dy\n0.500000 0.264970 0.867435 Dy\n0.500000 0.999902 0.000000 Mn\n0.500000 0.332617 0.333240 Fe\n0.500000 0.665858 0.666760 Fe\n0.000000 0.889225 0.222355 Bi\n0.000000 0.222275 0.555383 Bi\n0.000000 0.555374 0.888399 Bi\n0.000000 0.443773 0.111601 Bi\n0.000000 0.777657 0.444617 Bi\n0.000000 0.111582 0.777645 Bi\n",
"nsites": 27,
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"elements": [
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"Bi"
],
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"formula_full": "Dy18 Mn1 Fe2 Bi6",
"formula_reduced": "Dy18Mn(FeBi3)2",
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"energy": -143.01087638,
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{
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"created_at": "2022-09-04T14:45:01.265704Z",
"structure_string": "Sc8 Mn8 Si14\n1.0\n0.000000 0.000000 5.083740\n-6.567661 6.567661 2.541870\n-6.567661 -6.567661 2.541870\nSc Mn Si\n8 8 14\ndirect\n0.198568 0.801432 0.801432 Sc\n0.801432 0.198568 0.198568 Sc\n0.000000 0.198568 0.801432 Sc\n0.000000 0.801432 0.198568 Sc\n0.360429 0.000000 0.279143 Sc\n0.639571 0.000000 0.720857 Sc\n0.639571 0.720857 0.000000 Sc\n0.360429 0.279143 0.000000 Sc\n0.397590 0.500000 0.204821 Mn\n0.602410 0.500000 0.795179 Mn\n0.102410 0.500000 0.795179 Mn\n0.602410 0.795179 0.500000 Mn\n0.897590 0.500000 0.204821 Mn\n0.397590 0.204821 0.500000 Mn\n0.897590 0.204821 0.500000 Mn\n0.102410 0.795179 0.500000 Mn\n0.409755 0.590245 0.590245 Si\n0.590245 0.409755 0.409755 Si\n0.000000 0.409755 0.590245 Si\n0.000000 0.590245 0.409755 Si\n0.250092 0.000000 0.000000 Si\n0.749908 0.000000 0.000000 Si\n0.202364 0.297636 0.297636 Si\n0.797636 0.702364 0.702364 Si\n0.500000 0.702364 0.297636 Si\n0.500000 0.297636 0.702364 Si\n0.210023 0.000000 0.579955 Si\n0.789977 0.000000 0.420045 Si\n0.789977 0.420045 0.000000 Si\n0.210023 0.579955 0.000000 Si\n",
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"volume": 438.56582107011906,
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"formula_full": "Sc8 Mn8 Si14",
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"updated_at": "2021-11-28T01:36:45.276000Z",
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},
{
"id": "mp-1519625",
"created_at": "2022-09-04T14:45:01.412228Z",
"structure_string": "Ba1 Na1 Ce1 Bi1 O6\n1.0\n0.000000 -4.346051 -4.346051\n4.346051 0.000000 -4.346051\n4.346051 -4.346051 0.000000\nBa Na Ce Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Bi\n0.754818 0.245182 0.245182 O\n0.245182 0.754818 0.754818 O\n0.754818 0.245182 0.754818 O\n0.245182 0.754818 0.245182 O\n0.754818 0.754818 0.245182 O\n0.245182 0.245182 0.754818 O\n",
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],
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"density": 6.123277307359187,
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"volume": 164.17780718091993,
"volume_molar": 9.887018645116385,
"formula_full": "Ba1 Na1 Ce1 Bi1 O6",
"formula_reduced": "BaNaCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -68.38577832,
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{
"id": "mp-1113974",
"created_at": "2022-09-04T14:45:01.460462Z",
"structure_string": "Rb2 Li1 Tb1 Cl6\n1.0\n0.000000 5.251206 5.251206\n5.251206 0.000000 5.251206\n5.251206 5.251206 0.000000\nRb Li Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.747929 0.252071 0.252071 Cl\n0.252071 0.252071 0.747929 Cl\n0.252071 0.747929 0.747929 Cl\n0.252071 0.747929 0.252071 Cl\n0.747929 0.252071 0.747929 Cl\n0.747929 0.747929 0.252071 Cl\n",
"nsites": 10,
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],
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"formula_full": "Rb2 Li1 Tb1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -44.21404044,
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{
"id": "mp-1101972",
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"structure_string": "Cd4 F8\n1.0\n3.629165 0.000000 0.000000\n0.000000 5.934482 0.000000\n0.000000 0.000000 7.067367\nCd F\n4 8\ndirect\n0.250000 0.244952 0.607822 Cd\n0.250000 0.744952 0.892178 Cd\n0.750000 0.755048 0.392178 Cd\n0.750000 0.255048 0.107822 Cd\n0.250000 0.139935 0.922381 F\n0.250000 0.639935 0.577619 F\n0.750000 0.860065 0.077619 F\n0.750000 0.360065 0.422381 F\n0.250000 0.016595 0.338751 F\n0.250000 0.516595 0.161249 F\n0.750000 0.983405 0.661249 F\n0.750000 0.483405 0.838751 F\n",
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"elements": [
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{
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"structure_string": "Re1 W2 Br1\n1.0\n0.000000 3.214027 3.214027\n3.214027 0.000000 3.214027\n3.214027 3.214027 0.000000\nRe W Br\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Re\n0.000000 0.000000 0.000000 W\n0.250000 0.250000 0.250000 W\n0.500000 0.500000 0.500000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Re",
"W",
"Br"
],
"chemical_system": "Br-Re-W",
"density": 15.849537990284183,
"density_atomic": 0.06023951036947114,
"volume": 66.40160212901009,
"volume_molar": 9.99699486776036,
"formula_full": "Re1 W2 Br1",
"formula_reduced": "ReW2Br",
"formula_anonymous": "ABC2",
"energy": -35.44753952,
"energy_per_atom": -8.86188488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.91353952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.132000Z",
"spacegroup": 216
},
{
"id": "mp-1077790",
"created_at": "2022-09-04T14:45:01.529973Z",
"structure_string": "Nb2 Fe4\n1.0\n-3.411865 -3.411865 0.000000\n-3.411865 0.000000 -3.411865\n0.000000 -3.411865 -3.411865\nNb Fe\n2 4\ndirect\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.000000 Nb\n0.875000 0.375000 0.375000 Fe\n0.375000 0.875000 0.375000 Fe\n0.375000 0.375000 0.875000 Fe\n0.375000 0.375000 0.375000 Fe\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nb",
"Fe"
],
"chemical_system": "Fe-Nb",
"density": 8.554044919181532,
"density_atomic": 0.07553456603945197,
"volume": 79.43383161645728,
"volume_molar": 7.972695251674067,
"formula_full": "Nb2 Fe4",
"formula_reduced": "NbFe2",
"formula_anonymous": "AB2",
"energy": -54.8914588,
"energy_per_atom": -9.148576466666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.8914588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0678181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.518000Z",
"spacegroup": 227
},
{
"id": "mp-1030388",
"created_at": "2022-09-04T14:45:01.266294Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.653237 -2.863490 0.000000\n1.653237 2.863490 0.000000\n0.000000 0.000000 37.607694\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.043077 Te\n0.333333 0.666667 0.144749 Te\n0.000000 0.000000 0.093909 Mo\n0.000000 0.000000 0.469660 Mo\n0.333333 0.666667 0.281833 W\n0.333333 0.666667 0.657541 W\n0.000000 0.000000 0.702390 Se\n0.000000 0.000000 0.612644 Se\n0.000000 0.000000 0.322597 S\n0.333333 0.666667 0.428995 S\n0.333333 0.666667 0.510313 S\n0.000000 0.000000 0.241042 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.134229304468686,
"density_atomic": 0.0337010753461358,
"volume": 356.07172402514846,
"volume_molar": 17.869283689460982,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -88.14108116999999,
"energy_per_atom": -7.345090097499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.34108117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.620000Z",
"spacegroup": 156
}
]
}