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{
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"results": [
{
"id": "mp-2162",
"created_at": "2022-09-04T14:40:32.282944Z",
"structure_string": "Er6 Fe23\n1.0\n0.000000 5.977299 5.977299\n5.977299 0.000000 5.977299\n5.977299 5.977299 0.000000\nEr Fe\n6 23\ndirect\n0.790462 0.209538 0.790462 Er\n0.209538 0.209538 0.790462 Er\n0.790462 0.790462 0.209538 Er\n0.790462 0.209538 0.209538 Er\n0.209538 0.790462 0.790462 Er\n0.209538 0.790462 0.209538 Er\n0.824770 0.824770 0.824770 Fe\n0.474310 0.175230 0.175230 Fe\n0.175230 0.175230 0.474310 Fe\n0.175230 0.474310 0.175230 Fe\n0.824770 0.824770 0.525690 Fe\n0.824770 0.525690 0.824770 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.378507 0.378507 0.378507 Fe\n0.135522 0.621493 0.621492 Fe\n0.621492 0.135522 0.621492 Fe\n0.621493 0.621493 0.135522 Fe\n0.378508 0.864478 0.378507 Fe\n0.378508 0.378507 0.864477 Fe\n0.864477 0.378508 0.378507 Fe\n0.621493 0.621493 0.621492 Fe\n0.175230 0.175230 0.175230 Fe\n0.525690 0.824770 0.824770 Fe\n",
"nsites": 29,
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"elements": [
"Er",
"Fe"
],
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"density": 8.895248624280468,
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"volume": 427.11511267717816,
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"formula_full": "Er6 Fe23",
"formula_reduced": "Er6Fe23",
"formula_anonymous": "A6B23",
"energy": -224.31992809,
"energy_per_atom": -7.7351699341379305,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:54.489000Z",
"spacegroup": 225
},
{
"id": "mp-1280748",
"created_at": "2022-09-04T14:40:32.283476Z",
"structure_string": "Y2 Fe4 O8\n1.0\n1.793111 -3.015788 -0.000034\n3.427279 -0.003674 8.024116\n-5.111715 -3.038441 1.519760\nY Fe O\n2 4 8\ndirect\n0.498723 0.002546 0.503349 Y\n0.001270 0.997454 0.996695 Y\n0.320567 0.358751 0.890217 Fe\n0.680273 0.639319 0.109427 Fe\n0.819731 0.360703 0.390509 Fe\n0.179400 0.641354 0.609606 Fe\n0.188744 0.622267 0.947676 O\n0.696783 0.606496 0.420470 O\n0.311225 0.377776 0.552413 O\n0.803270 0.393398 0.079526 O\n0.439861 0.120130 0.853042 O\n0.934893 0.130195 0.347962 O\n0.060156 0.879823 0.646975 O\n0.565106 0.869790 0.152133 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Fe",
"O"
],
"chemical_system": "Fe-O-Y",
"density": 4.798829692500979,
"density_atomic": 0.07645487645686906,
"volume": 183.1145461061323,
"volume_molar": 7.876725513247419,
"formula_full": "Y2 Fe4 O8",
"formula_reduced": "Y(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -120.64396195,
"energy_per_atom": -8.61742585357143,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -106.12396195,
"band_gap": 1.6711999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.499000Z",
"spacegroup": 12
},
{
"id": "mp-1206603",
"created_at": "2022-09-04T14:40:32.347137Z",
"structure_string": "Rb1 Cr1 Se2\n1.0\n-1.945098 -3.369008 0.000000\n1.945098 -3.369008 0.000000\n0.000000 -2.246006 7.781015\nRb Cr Se\n1 1 2\ndirect\n0.834514 0.834514 0.496459 Rb\n0.001958 0.001958 0.994125 Cr\n0.612337 0.612337 0.162988 Se\n0.391190 0.391190 0.826428 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"Se"
],
"chemical_system": "Cr-Rb-Se",
"density": 4.80979027562448,
"density_atomic": 0.039223849473041125,
"volume": 101.97877193948628,
"volume_molar": 15.353262978788116,
"formula_full": "Rb1 Cr1 Se2",
"formula_reduced": "RbCrSe2",
"formula_anonymous": "ABC2",
"energy": -21.69826653,
"energy_per_atom": -5.4245666325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -20.75426653,
"band_gap": 1.0185,
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"is_magnetic": true,
"total_magnetization": 3.00115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.255000Z",
"spacegroup": 160
},
{
"id": "mp-31184",
"created_at": "2022-09-04T14:40:32.354410Z",
"structure_string": "Al2 Fe4\n1.0\n0.000000 3.351315 3.351315\n3.351315 0.000000 3.351315\n3.351315 3.351315 0.000000\nAl Fe\n2 4\ndirect\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Al",
"Fe"
],
"chemical_system": "Al-Fe",
"density": 6.117735277214223,
"density_atomic": 0.07970315327099162,
"volume": 75.27933028697036,
"volume_molar": 7.555712055111112,
"formula_full": "Al2 Fe4",
"formula_reduced": "AlFe2",
"formula_anonymous": "AB2",
"energy": -42.00030555,
"energy_per_atom": -7.000050925,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -42.00030555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9559663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.512000Z",
"spacegroup": 227
},
{
"id": "mp-774597",
"created_at": "2022-09-04T14:40:35.109014Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n8.438559 0.000000 0.000000\n-2.028699 8.201619 0.000000\n-3.038770 -3.896435 8.828047\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.776298 0.263137 0.271043 Na\n0.010982 0.018192 0.262886 Na\n0.223702 0.736863 0.728957 Na\n0.989018 0.981808 0.737114 Na\n0.442022 0.193874 0.916374 Na\n0.557978 0.806126 0.083626 Na\n0.499014 0.513390 0.269185 Na\n0.253581 0.746185 0.259630 Na\n0.500986 0.486610 0.730815 Na\n0.746419 0.253815 0.740370 Na\n0.935869 0.686976 0.346004 Ni\n0.064131 0.313024 0.653996 Ni\n0.439122 0.187682 0.346412 Ni\n0.560878 0.812318 0.653588 Ni\n0.805831 0.555489 0.581398 P\n0.306069 0.056425 0.580896 P\n0.194169 0.444511 0.418602 P\n0.693931 0.943575 0.419104 P\n0.761837 0.511970 0.064264 C\n0.238163 0.488030 0.935736 C\n0.264825 0.014269 0.064428 C\n0.735175 0.985731 0.935572 C\n0.816355 0.069124 0.078303 O\n0.771396 0.835440 0.318545 O\n0.159647 0.911122 0.430344 O\n0.064857 0.312932 0.455014 O\n0.935143 0.687068 0.544986 O\n0.840353 0.088878 0.569656 O\n0.913607 0.474691 0.676316 O\n0.228604 0.164560 0.681455 O\n0.411712 0.977947 0.681478 O\n0.783421 0.034330 0.839310 O\n0.289838 0.539101 0.840641 O\n0.097293 0.345521 0.875389 O\n0.590866 0.843627 0.876021 O\n0.183645 0.930876 0.921697 O\n0.327055 0.574182 0.078304 O\n0.902707 0.654479 0.124611 O\n0.409134 0.156373 0.123979 O\n0.216579 0.965670 0.160690 O\n0.710162 0.460899 0.159359 O\n0.086393 0.525309 0.323684 O\n0.276293 0.339022 0.323679 O\n0.588288 0.022053 0.318522 O\n0.660652 0.409240 0.428871 O\n0.562145 0.813945 0.453408 O\n0.437855 0.186055 0.546592 O\n0.339348 0.590760 0.571129 O\n0.723707 0.660978 0.676321 O\n0.672945 0.425818 0.921696 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.9476988514153666,
"density_atomic": 0.08183469834553064,
"volume": 610.9877718236952,
"volume_molar": 7.358908729122109,
"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -341.32575063,
"energy_per_atom": -6.826515012600001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -311.92575063,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.249000Z",
"spacegroup": 2
},
{
"id": "mp-778471",
"created_at": "2022-09-04T14:40:38.957195Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.570179 0.000000 0.000000\n0.112913 8.732153 0.000000\n0.371823 0.032682 12.108011\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.936024 0.512944 0.345228 Li\n0.918422 0.087517 0.690622 Li\n0.820559 0.779867 0.176924 Li\n0.681000 0.279845 0.321912 Li\n0.578721 0.585888 0.809836 Li\n0.564836 0.013299 0.153608 Li\n0.434858 0.986388 0.846446 Li\n0.421045 0.415092 0.190771 Li\n0.319472 0.719407 0.677878 Li\n0.179386 0.220458 0.822953 Li\n0.081482 0.915983 0.308539 Li\n0.063460 0.484305 0.654072 Li\n0.754075 0.463925 0.108211 Mn\n0.253382 0.470919 0.394072 Mn\n0.245757 0.535855 0.891026 Mn\n0.247570 0.969642 0.104899 Mn\n0.755898 0.026328 0.895284 V\n0.742915 0.527173 0.604810 V\n0.745673 0.965117 0.390972 V\n0.254867 0.035137 0.610036 V\n0.958877 0.247370 0.490292 P\n0.883308 0.382244 0.848014 P\n0.886087 0.110907 0.145949 P\n0.613528 0.883415 0.652040 P\n0.615808 0.611312 0.352307 P\n0.543632 0.747420 0.009856 P\n0.453767 0.249110 0.990125 P\n0.382835 0.389814 0.649927 P\n0.385770 0.119241 0.350831 P\n0.115992 0.889444 0.851752 P\n0.117458 0.620343 0.148559 P\n0.043043 0.749502 0.510309 P\n0.948514 0.892797 0.898717 O\n0.951185 0.868843 0.443721 O\n0.945503 0.664027 0.599204 O\n0.947346 0.586354 0.190753 O\n0.900141 0.359072 0.582493 O\n0.870345 0.204662 0.831179 O\n0.860921 0.419086 0.971380 O\n0.873724 0.996008 0.246772 O\n0.827086 0.271804 0.186775 O\n0.813773 0.176581 0.435536 O\n0.767315 0.472229 0.776744 O\n0.764653 0.049587 0.064192 O\n0.735793 0.548849 0.436880 O\n0.728655 0.971947 0.722261 O\n0.690101 0.676371 0.065978 O\n0.674773 0.770038 0.311822 O\n0.638642 0.920206 0.529392 O\n0.630553 0.493548 0.252598 O\n0.623304 0.705857 0.670077 O\n0.602438 0.861086 0.918966 O\n0.553471 0.164076 0.900628 O\n0.558555 0.081064 0.310895 O\n0.550999 0.392093 0.605333 O\n0.542303 0.366217 0.056748 O\n0.455357 0.627923 0.946305 O\n0.448152 0.612566 0.397028 O\n0.440289 0.921975 0.689719 O\n0.447267 0.832399 0.102024 O\n0.394340 0.134252 0.082038 O\n0.378504 0.298867 0.333708 O\n0.371886 0.506531 0.750660 O\n0.363965 0.081936 0.473083 O\n0.328376 0.229616 0.689754 O\n0.309235 0.320819 0.934042 O\n0.270021 0.031325 0.281942 O\n0.262381 0.452945 0.567548 O\n0.237946 0.950298 0.931908 O\n0.234740 0.530612 0.217855 O\n0.185934 0.821280 0.565094 O\n0.170387 0.727987 0.810955 O\n0.124075 0.005324 0.751362 O\n0.135895 0.584158 0.025317 O\n0.126289 0.800010 0.165214 O\n0.103485 0.637111 0.416420 O\n0.054294 0.416682 0.808596 O\n0.053498 0.331537 0.398181 O\n0.050321 0.124948 0.553340 O\n0.053763 0.111283 0.100798 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.0172963419987373,
"density_atomic": 0.08828886844676041,
"volume": 906.1164947225626,
"volume_molar": 6.820951345221337,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.46832596,
"energy_per_atom": -7.6183540745,
"energy_above_hull": null,
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"energy_uncorrected": -563.02032596,
"band_gap": 0.6243000000000003,
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"total_magnetization": 23.9997061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.494000Z",
"spacegroup": 1
},
{
"id": "mp-1177299",
"created_at": "2022-09-04T14:40:32.472945Z",
"structure_string": "Li4 Ti1 Fe2 Ni3 P6 O24\n1.0\n8.503460 -0.123252 -0.068396\n4.179100 7.519115 -0.068108\n4.194371 2.445263 7.101911\nLi Ti Fe Ni P O\n4 1 2 3 6 24\ndirect\n0.743124 0.151503 0.361629 Li\n0.296607 0.848859 0.640438 Li\n0.637825 0.297372 0.851486 Li\n0.851994 0.636917 0.301147 Li\n0.851310 0.844834 0.851411 Ti\n0.011915 0.000146 0.998878 Fe\n0.490008 0.503950 0.500762 Fe\n0.144146 0.148423 0.145216 Ni\n0.358733 0.354660 0.352418 Ni\n0.644301 0.648104 0.649764 Ni\n0.243542 0.547650 0.960935 P\n0.555115 0.962497 0.246601 P\n0.945389 0.243220 0.539848 P\n0.051800 0.743034 0.447994 P\n0.446298 0.044872 0.750825 P\n0.749280 0.444186 0.044902 P\n0.122170 0.277303 0.498145 O\n0.295618 0.529678 0.115514 O\n0.066536 0.905478 0.261320 O\n0.561948 0.109153 0.294268 O\n0.990843 0.811488 0.616032 O\n0.242335 0.586315 0.451264 O\n0.253686 0.080328 0.901842 O\n0.474006 0.224464 0.582815 O\n0.156931 0.407301 0.008740 O\n0.599112 0.440658 0.240814 O\n0.101551 0.759813 0.904899 O\n0.400394 0.033431 0.168713 O\n0.613509 0.975426 0.825853 O\n0.901148 0.248205 0.073128 O\n0.411618 0.548409 0.768149 O\n0.819578 0.610033 0.983703 O\n0.542756 0.774667 0.416646 O\n0.761661 0.897608 0.101899 O\n0.758269 0.418984 0.549389 O\n0.954568 0.175325 0.400624 O\n0.469739 0.891850 0.691320 O\n0.899183 0.100979 0.749972 O\n0.683785 0.473360 0.893766 O\n0.897667 0.676516 0.479930 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"Ni",
"P",
"O"
],
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"density": 3.364058293001064,
"density_atomic": 0.08683324027353373,
"volume": 460.6530848554752,
"volume_molar": 6.935294296319739,
"formula_full": "Li4 Ti1 Fe2 Ni3 P6 O24",
"formula_reduced": "Li4TiFe2Ni3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -298.5178612,
"energy_per_atom": -7.462946530000001,
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"updated_at": "2021-11-28T01:34:58.138000Z",
"spacegroup": 1
},
{
"id": "mp-1225337",
"created_at": "2022-09-04T14:40:32.631621Z",
"structure_string": "Dy4 Mn1 S7\n1.0\n1.904674 6.264744 0.000000\n-1.904674 6.264744 0.000000\n0.000000 2.928589 11.080797\nDy Mn S\n4 1 7\ndirect\n0.692948 0.692948 0.204519 Dy\n0.306150 0.306150 0.801927 Dy\n0.999860 0.999860 0.005982 Dy\n0.114021 0.114021 0.566529 Dy\n0.885666 0.885666 0.420803 Mn\n0.744269 0.744269 0.640046 S\n0.269038 0.269038 0.352350 S\n0.338281 0.338281 0.051236 S\n0.659599 0.659599 0.948866 S\n0.033471 0.033471 0.226684 S\n0.963702 0.963702 0.784136 S\n0.492993 0.492993 0.496922 S\n",
"nsites": 12,
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"elements": [
"Dy",
"Mn",
"S"
],
"chemical_system": "Dy-Mn-S",
"density": 5.836110941081,
"density_atomic": 0.04537914086539546,
"volume": 264.4386775764364,
"volume_molar": 13.270724489612965,
"formula_full": "Dy4 Mn1 S7",
"formula_reduced": "Dy4MnS7",
"formula_anonymous": "AB4C7",
"energy": -81.55859131,
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"updated_at": "2021-11-28T01:35:04.527000Z",
"spacegroup": 8
},
{
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{
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{
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"structure_string": "K2 Rb1 Ta1 Br6\n1.0\n0.000000 5.845287 5.845287\n5.845287 0.000000 5.845287\n5.845287 5.845287 0.000000\nK Rb Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ta\n0.775590 0.224410 0.224410 Br\n0.224410 0.224410 0.775590 Br\n0.224410 0.775590 0.775590 Br\n0.224410 0.775590 0.224410 Br\n0.775590 0.224410 0.775590 Br\n0.775590 0.775590 0.224410 Br\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.030674 0.000000 0.000000\n-1.295511 4.968509 0.000000\n-1.014625 -0.722412 19.513884\nLi Mn Co O\n9 2 5 16\ndirect\n0.309905 0.560497 0.064142 Li\n0.938046 0.688337 0.187664 Li\n0.569483 0.809448 0.313423 Li\n0.185715 0.930858 0.436600 Li\n0.814174 0.069048 0.563150 Li\n0.430840 0.191320 0.686364 Li\n0.062953 0.312800 0.811144 Li\n0.687285 0.437487 0.937451 Li\n0.500278 0.500054 0.499764 Li\n0.010829 0.000443 0.001273 Mn\n0.364751 0.873692 0.873222 Mn\n0.633868 0.125459 0.127914 Co\n0.251265 0.251450 0.252560 Co\n0.878684 0.379881 0.380084 Co\n0.119732 0.619371 0.619148 Co\n0.742433 0.750725 0.746262 Co\n0.694817 0.267145 0.036389 O\n0.270071 0.389549 0.161465 O\n0.885441 0.505719 0.287757 O\n0.541645 0.628953 0.403790 O\n0.161152 0.775404 0.540901 O\n0.805142 0.885084 0.657254 O\n0.385020 0.013784 0.781507 O\n0.057033 0.141253 0.908949 O\n0.997762 0.864050 0.093313 O\n0.605487 0.984482 0.217730 O\n0.192963 0.115148 0.341726 O\n0.838381 0.223703 0.458503 O\n0.457879 0.370553 0.595651 O\n0.108786 0.494521 0.711399 O\n0.680401 0.607250 0.837932 O\n0.317777 0.732531 0.965572 O\n",
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}