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{
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"results": [
{
"id": "mp-753434",
"created_at": "2022-09-04T14:41:52.912224Z",
"structure_string": "Mn6 F20\n1.0\n6.277574 0.000000 0.000000\n-0.272800 7.667787 0.000000\n-3.100397 -3.582108 8.469411\nMn F\n6 20\ndirect\n0.921648 0.517183 0.837161 Mn\n0.809992 0.978227 0.622494 Mn\n0.257351 0.992255 0.997128 Mn\n0.190008 0.021773 0.377506 Mn\n0.078352 0.482817 0.162839 Mn\n0.742649 0.007745 0.002872 Mn\n0.335217 0.020665 0.207335 F\n0.348118 0.464335 0.277314 F\n0.990563 0.796428 0.949157 F\n0.869920 0.255999 0.741697 F\n0.500075 0.180732 0.044053 F\n0.763117 0.730254 0.535609 F\n0.921945 0.460306 0.277822 F\n0.125056 0.982562 0.792327 F\n0.193245 0.501835 0.001208 F\n0.000000 0.000000 0.500000 F\n0.874944 0.017438 0.207673 F\n0.078055 0.539694 0.722178 F\n0.236883 0.269746 0.464391 F\n0.499925 0.819268 0.955947 F\n0.130080 0.744001 0.258303 F\n0.009437 0.203572 0.050843 F\n0.651882 0.535665 0.722686 F\n0.500000 0.000000 0.500000 F\n0.806755 0.498165 0.998792 F\n0.664783 0.979335 0.792665 F\n",
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{
"id": "mp-1232156",
"created_at": "2022-09-04T14:41:52.916684Z",
"structure_string": "Er8 Mg4 Se16\n1.0\n8.166127 0.000000 0.000000\n0.000000 7.716173 0.000000\n0.000000 0.000000 11.935393\nEr Mg Se\n8 4 16\ndirect\n0.044959 0.750000 0.312353 Er\n0.955041 0.250000 0.687647 Er\n0.455041 0.250000 0.812353 Er\n0.544959 0.750000 0.187647 Er\n0.063436 0.250000 0.019400 Er\n0.936564 0.750000 0.980600 Er\n0.436564 0.750000 0.519400 Er\n0.563436 0.250000 0.480600 Er\n0.183328 0.250000 0.406636 Mg\n0.816672 0.750000 0.593364 Mg\n0.316672 0.750000 0.906636 Mg\n0.683328 0.250000 0.093364 Mg\n0.125396 0.502856 0.842568 Se\n0.874604 0.497144 0.157432 Se\n0.374604 0.497144 0.342568 Se\n0.625396 0.502856 0.657432 Se\n0.625396 0.997144 0.657432 Se\n0.374604 0.002856 0.342568 Se\n0.874604 0.002856 0.157432 Se\n0.125396 0.997144 0.842568 Se\n0.890298 0.250000 0.456767 Se\n0.109702 0.750000 0.543233 Se\n0.609702 0.750000 0.956767 Se\n0.390298 0.250000 0.043233 Se\n0.223409 0.750000 0.115395 Se\n0.776591 0.250000 0.884605 Se\n0.276591 0.250000 0.615395 Se\n0.723409 0.750000 0.384605 Se\n",
"nsites": 28,
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"elements": [
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"Mg",
"Se"
],
"chemical_system": "Er-Mg-Se",
"density": 5.958558016219862,
"density_atomic": 0.037230873160217774,
"volume": 752.0640163207019,
"volume_molar": 16.17512631005073,
"formula_full": "Er8 Mg4 Se16",
"formula_reduced": "Er2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -146.84856212,
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"updated_at": "2021-11-28T01:35:38.028000Z",
"spacegroup": 62
},
{
"id": "mp-1202935",
"created_at": "2022-09-04T14:41:52.928635Z",
"structure_string": "Co4 P8 H52 C8 N4 O36\n1.0\n0.000000 -7.281743 0.000000\n-9.042923 0.000000 -0.024733\n-0.124773 0.000000 -15.888805\nCo P H C N O\n4 8 52 8 4 36\ndirect\n0.759154 0.481248 0.625993 Co\n0.259154 0.518752 0.874007 Co\n0.240846 0.518752 0.374007 Co\n0.740846 0.481248 0.125993 Co\n0.609079 0.692908 0.465872 P\n0.109079 0.307092 0.034128 P\n0.390921 0.307092 0.534128 P\n0.890921 0.692908 0.965872 P\n0.072150 0.704724 0.714992 P\n0.572150 0.295276 0.785008 P\n0.927850 0.295276 0.285008 P\n0.427850 0.704724 0.214992 P\n0.276270 0.634025 0.557788 H\n0.776270 0.365975 0.942212 H\n0.723730 0.365975 0.442212 H\n0.223730 0.634025 0.057788 H\n0.423423 0.672396 0.637330 H\n0.923423 0.327604 0.862670 H\n0.576577 0.327604 0.362670 H\n0.076577 0.672396 0.137330 H\n0.641093 0.807513 0.342830 H\n0.141093 0.192487 0.157170 H\n0.358907 0.192487 0.657170 H\n0.858907 0.807513 0.842830 H\n0.029889 0.349651 0.531329 H\n0.529889 0.650349 0.968671 H\n0.970111 0.650349 0.468671 H\n0.470111 0.349651 0.031329 H\n0.910800 0.226940 0.579359 H\n0.410800 0.773060 0.920641 H\n0.089200 0.773060 0.420641 H\n0.589200 0.226940 0.079359 H\n0.570706 0.577745 0.752204 H\n0.070706 0.422255 0.747796 H\n0.429294 0.422255 0.247796 H\n0.929294 0.577745 0.252204 H\n0.711705 0.707484 0.722001 H\n0.211705 0.292516 0.777999 H\n0.288295 0.292516 0.277999 H\n0.788295 0.707484 0.222001 H\n0.272287 0.864610 0.826976 H\n0.772287 0.135390 0.673024 H\n0.727713 0.135390 0.173024 H\n0.227713 0.864610 0.326976 H\n0.349252 0.026993 0.833944 H\n0.849252 0.973007 0.666056 H\n0.650748 0.973007 0.166056 H\n0.150748 0.026993 0.333944 H\n0.365453 0.869032 0.489546 H\n0.865453 0.130967 0.010454 H\n0.634547 0.130967 0.510454 H\n0.134547 0.869032 0.989546 H\n0.537219 0.882791 0.569750 H\n0.037219 0.117209 0.930250 H\n0.462781 0.117209 0.430250 H\n0.962781 0.882791 0.069750 H\n0.252509 0.906661 0.658090 H\n0.752509 0.093339 0.841910 H\n0.747491 0.093339 0.341910 H\n0.247491 0.906661 0.158090 H\n0.092949 0.844269 0.581377 H\n0.592949 0.155731 0.918623 H\n0.907051 0.155731 0.418623 H\n0.407051 0.844269 0.081377 H\n0.456024 0.805826 0.531846 C\n0.956024 0.194174 0.968154 C\n0.543976 0.194174 0.468154 C\n0.043976 0.805826 0.031846 C\n0.189087 0.808510 0.630605 C\n0.689087 0.191490 0.869395 C\n0.810913 0.191490 0.369395 C\n0.310913 0.808510 0.130605 C\n0.337212 0.718484 0.590765 N\n0.837212 0.281516 0.909235 N\n0.662788 0.281516 0.409235 N\n0.162788 0.718484 0.090765 N\n0.689642 0.814387 0.402867 O\n0.189642 0.185613 0.097133 O\n0.310358 0.185613 0.597133 O\n0.810358 0.814387 0.902867 O\n0.499074 0.578560 0.419229 O\n0.999074 0.421440 0.080771 O\n0.500926 0.421440 0.580771 O\n0.000926 0.578560 0.919229 O\n0.768915 0.633871 0.519268 O\n0.268915 0.366129 0.980732 O\n0.231085 0.366129 0.480732 O\n0.731085 0.633871 0.019268 O\n0.908859 0.802692 0.741849 O\n0.408859 0.197308 0.758151 O\n0.091141 0.197308 0.258151 O\n0.591141 0.802692 0.241849 O\n0.010947 0.554570 0.678488 O\n0.510947 0.445430 0.821512 O\n0.989053 0.445430 0.321512 O\n0.489053 0.554570 0.178488 O\n0.222686 0.687124 0.782164 O\n0.722686 0.312876 0.717836 O\n0.777314 0.312876 0.217836 O\n0.277314 0.687124 0.282164 O\n0.903678 0.326288 0.552934 O\n0.403678 0.673712 0.947066 O\n0.096322 0.673712 0.447066 O\n0.596322 0.326288 0.052934 O\n0.614794 0.637082 0.702179 O\n0.114794 0.362918 0.797821 O\n0.385206 0.362918 0.297821 O\n0.885206 0.637082 0.202179 O\n0.306814 0.941738 0.867927 O\n0.806814 0.058262 0.632073 O\n0.693186 0.058262 0.132073 O\n0.193186 0.941738 0.367927 O\n",
"nsites": 112,
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"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-P",
"density": 2.0062230168994946,
"density_atomic": 0.10705129755868287,
"volume": 1046.2273933541476,
"volume_molar": 5.625471990845147,
"formula_full": "Co4 P8 H52 C8 N4 O36",
"formula_reduced": "CoP2H13C2NO9",
"formula_anonymous": "ABC2D2E9F13",
"energy": -672.91250943,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:29.295000Z",
"spacegroup": 14
},
{
"id": "mp-753700",
"created_at": "2022-09-04T14:41:52.942708Z",
"structure_string": "Li4 Si4 W2 O14\n1.0\n5.440638 0.000000 0.000000\n0.559203 6.146242 0.000000\n0.458574 2.905067 8.267446\nLi Si W O\n4 4 2 14\ndirect\n0.291469 0.941629 0.145743 Li\n0.252525 0.809834 0.531442 Li\n0.747475 0.190166 0.468558 Li\n0.708531 0.058371 0.854257 Li\n0.691652 0.728626 0.340669 Si\n0.209870 0.799905 0.869455 Si\n0.790130 0.200095 0.130545 Si\n0.308348 0.271374 0.659331 Si\n0.765333 0.579755 0.720342 W\n0.234667 0.420245 0.279658 W\n0.601012 0.324038 0.646673 O\n0.109405 0.484711 0.654077 O\n0.781348 0.319237 0.935607 O\n0.713753 0.931885 0.158384 O\n0.741410 0.830266 0.488466 O\n0.422107 0.697775 0.770250 O\n0.933969 0.823725 0.797598 O\n0.066031 0.176275 0.202402 O\n0.577893 0.302225 0.229750 O\n0.258590 0.169734 0.511534 O\n0.286247 0.068115 0.841616 O\n0.218652 0.680763 0.064393 O\n0.890595 0.515289 0.345923 O\n0.398988 0.675962 0.353327 O\n",
"nsites": 24,
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"W",
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],
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"density": 4.3953893891924025,
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"volume": 276.4590768341586,
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"formula_full": "Li4 Si4 W2 O14",
"formula_reduced": "Li2Si2WO7",
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"energy": -189.993696,
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},
{
"id": "mp-777378",
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"structure_string": "Mn6 O5 F7\n1.0\n3.432215 4.601577 0.000000\n-3.432215 4.601577 0.000000\n0.000000 2.722745 6.840636\nMn O F\n6 5 7\ndirect\n0.307550 0.307550 0.168788 Mn\n0.661725 0.661725 0.331179 Mn\n0.348961 0.348961 0.683269 Mn\n0.669919 0.669919 0.835106 Mn\n0.017808 0.017808 0.486625 Mn\n0.992453 0.992453 0.000281 Mn\n0.978125 0.352851 0.329305 O\n0.767930 0.767930 0.032582 O\n0.222773 0.222773 0.967120 O\n0.573133 0.573133 0.632664 O\n0.352851 0.978125 0.329305 O\n0.666057 0.037456 0.651575 F\n0.114301 0.114301 0.705895 F\n0.420469 0.420469 0.375386 F\n0.898846 0.898846 0.294132 F\n0.037456 0.666057 0.651575 F\n0.669865 0.299781 0.012605 F\n0.299781 0.669865 0.012605 F\n",
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"formula_full": "Mn6 O5 F7",
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{
"id": "mp-1111474",
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"structure_string": "Na2 Li1 Tl1 Cl6\n1.0\n0.000000 5.120351 5.120351\n5.120351 0.000000 5.120351\n5.120351 5.120351 0.000000\nNa Li Tl Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.746499 0.253501 0.253501 Cl\n0.253501 0.253501 0.746499 Cl\n0.253501 0.746499 0.746499 Cl\n0.253501 0.746499 0.253501 Cl\n0.746499 0.253501 0.746499 Cl\n0.746499 0.746499 0.253501 Cl\n",
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"elements": [
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],
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"volume": 268.4906673112213,
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"formula_full": "Na2 Li1 Tl1 Cl6",
"formula_reduced": "Na2LiTlCl6",
"formula_anonymous": "ABC2D6",
"energy": -33.85578402,
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"spacegroup": 225
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{
"id": "mp-1174105",
"created_at": "2022-09-04T14:41:53.050809Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n5.014840 0.000000 0.000000\n-1.504895 4.867449 0.000000\n-0.214893 -0.196933 6.032492\nLi Mn Co O\n4 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500061 0.500356 0.247538 Li\n0.000000 0.500000 0.500000 Li\n0.499939 0.499644 0.752462 Li\n0.500000 0.000000 0.500000 Mn\n0.000908 0.999761 0.753107 Co\n0.500000 0.000000 0.000000 Co\n0.999092 0.000239 0.246893 Co\n0.248545 0.770338 0.774775 O\n0.749147 0.777802 0.994202 O\n0.248613 0.769828 0.266190 O\n0.753460 0.773335 0.493786 O\n0.751455 0.229662 0.225225 O\n0.246540 0.226665 0.506214 O\n0.751387 0.230172 0.733810 O\n0.250853 0.222198 0.005798 O\n",
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"elements": [
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],
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"density": 4.369804482007784,
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"volume": 147.24998041628916,
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"formula_full": "Li4 Mn1 Co3 O8",
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"energy": -106.15586546,
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"spacegroup": 2
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{
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{
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{
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"structure_string": "Sr4 Tl1 Fe2 O9\n1.0\n0.000000 2.735382 15.295661\n2.711193 0.000000 15.295661\n2.711193 2.735382 0.000000\nSr Tl Fe O\n4 1 2 9\ndirect\n0.582485 0.582012 0.417988 Sr\n0.417988 0.417515 0.582485 Sr\n0.705247 0.705313 0.294687 Sr\n0.294687 0.294753 0.705247 Sr\n0.026837 0.973163 0.026837 Tl\n0.148492 0.148743 0.851257 Fe\n0.851257 0.851508 0.148492 Fe\n0.062601 0.074873 0.925127 O\n0.925127 0.937399 0.062601 O\n0.642809 0.643221 0.857406 O\n0.143436 0.142594 0.356779 O\n0.356779 0.357191 0.143436 O\n0.857406 0.856564 0.642809 O\n0.212880 0.213139 0.786861 O\n0.786861 0.787120 0.212880 O\n0.455507 0.544493 0.455507 O\n",
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}