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{
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{
"id": "mp-1234130",
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"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.649304 -0.106026 -0.096416\n4.383143 -7.640721 -0.078821\n4.400747 -2.623540 -7.162894\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.033607 0.985581 0.987871 Mg\n0.087346 0.640260 0.638583 Ti\n0.466657 0.843474 0.840898 Ti\n0.938744 0.369466 0.340172 Ti\n0.631601 0.125551 0.116730 Fe\n0.516142 0.494610 0.499109 Fe\n0.276745 0.192992 0.289783 Co\n0.278295 0.245292 0.545503 P\n0.278374 0.938555 0.231596 P\n0.259659 0.547010 0.951189 P\n0.777764 0.446109 0.033146 P\n0.783090 0.034085 0.735018 P\n0.781968 0.741197 0.446010 P\n0.100856 0.108954 0.289260 O\n0.060400 0.531104 0.099474 O\n0.100264 0.310827 0.490077 O\n0.253158 0.081876 0.736333 O\n0.457331 0.187165 0.384744 O\n0.289277 0.402822 0.567217 O\n0.257011 0.925074 0.076114 O\n0.288729 0.748181 0.398467 O\n0.596424 0.596894 0.986300 O\n0.290006 0.559382 0.754248 O\n0.820595 0.251979 0.038009 O\n0.603775 0.985592 0.805904 O\n0.457669 0.980068 0.172766 O\n0.256149 0.736364 0.927187 O\n0.746771 0.435865 0.230638 O\n0.412652 0.373032 0.025610 O\n0.755803 0.233480 0.577907 O\n0.821340 0.036876 0.886108 O\n0.752355 0.583641 0.436470 O\n0.597634 0.813603 0.596865 O\n0.825084 0.889923 0.249344 O\n0.953390 0.658360 0.509380 O\n0.952028 0.507959 0.882077 O\n0.960047 0.885367 0.652463 O\n",
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"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
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"spacegroup": 1
},
{
"id": "mp-757310",
"created_at": "2022-09-04T14:40:24.792302Z",
"structure_string": "Zn2 P4 H28 C4 N12 O12\n1.0\n0.000000 7.154020 7.686117\n5.939992 0.000000 7.686117\n5.939992 7.154020 0.000000\nZn P H C N O\n2 4 28 4 12 12\ndirect\n0.830053 0.669947 0.830053 Zn\n0.580053 0.419947 0.580053 Zn\n0.197795 0.638581 0.620182 P\n0.706558 0.629818 0.611419 P\n0.620182 0.543442 0.197795 P\n0.611419 0.052205 0.706558 P\n0.398639 0.956770 0.605314 H\n0.393939 0.941503 0.011281 H\n0.308497 0.856061 0.596722 H\n0.293230 0.851361 0.210723 H\n0.010603 0.995815 0.366141 H\n0.366141 0.627441 0.010603 H\n0.293904 0.616109 0.882380 H\n0.210723 0.644686 0.293230 H\n0.268767 0.500734 0.535774 H\n0.749266 0.981233 0.555274 H\n0.011281 0.653278 0.393939 H\n0.029050 0.621692 0.012655 H\n0.633891 0.956096 0.042393 H\n0.907913 0.639845 0.233422 H\n0.622559 0.883859 0.254185 H\n0.254185 0.239397 0.622559 H\n0.233422 0.218820 0.907913 H\n0.042393 0.367620 0.633891 H\n0.012655 0.336602 0.029050 H\n0.555274 0.714226 0.749266 H\n0.535774 0.694726 0.268767 H\n0.913398 0.237345 0.628308 H\n0.882380 0.207607 0.293904 H\n0.031180 0.016578 0.610155 H\n0.610155 0.342087 0.031180 H\n0.628308 0.220950 0.913398 H\n0.596722 0.238719 0.308497 H\n0.605314 0.039277 0.398639 H\n0.136036 0.633453 0.136726 C\n0.156215 0.113274 0.616547 C\n0.136726 0.093785 0.136036 C\n0.616547 0.113964 0.156215 C\n0.298959 0.963985 0.603529 N\n0.286015 0.951041 0.116473 N\n0.275273 0.627594 0.997639 N\n0.116473 0.646471 0.286015 N\n0.016888 0.626782 0.127352 N\n0.622406 0.974727 0.150507 N\n0.150507 0.252361 0.622406 N\n0.127352 0.228978 0.016888 N\n0.021022 0.122648 0.623218 N\n0.997639 0.099493 0.275273 N\n0.623218 0.233112 0.021022 N\n0.603529 0.133527 0.298959 N\n0.342148 0.604142 0.659596 O\n0.140499 0.803637 0.504810 O\n0.054280 0.621945 0.791580 O\n0.446363 0.109501 0.698946 O\n0.645858 0.907852 0.855886 O\n0.855886 0.590404 0.645858 O\n0.698946 0.745190 0.446363 O\n0.791580 0.532195 0.054280 O\n0.717805 0.458420 0.628055 O\n0.504810 0.551054 0.140499 O\n0.659596 0.394114 0.342148 O\n0.628055 0.195720 0.717805 O\n",
"nsites": 62,
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"elements": [
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],
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"density_atomic": 0.09491146843720542,
"volume": 653.2403409290833,
"volume_molar": 6.34500852126666,
"formula_full": "Zn2 P4 H28 C4 N12 O12",
"formula_reduced": "ZnP2H14C2(NO)6",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -377.64894976,
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"total_magnetization": 1.88e-05,
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"updated_at": "2021-11-28T01:35:05.617000Z",
"spacegroup": 43
},
{
"id": "mp-1201258",
"created_at": "2022-09-04T14:42:53.790319Z",
"structure_string": "Na4 Ca2 P4 H32 S12 O16\n1.0\n-7.358109 -4.706918 0.000000\n7.358109 -4.706918 0.000000\n1.254504 4.706918 12.937930\nNa Ca P H S O\n4 2 4 32 12 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.424921 0.174921 0.250000 Na\n0.575079 0.825079 0.750000 Na\n0.000653 0.750653 0.250000 Ca\n0.999347 0.249347 0.750000 Ca\n0.603565 0.958970 0.041789 P\n0.417181 0.561776 0.458211 P\n0.396435 0.041030 0.958211 P\n0.582819 0.438224 0.541789 P\n0.627790 0.705063 0.201295 H\n0.003767 0.426495 0.298705 H\n0.372210 0.294937 0.798705 H\n0.996233 0.573505 0.701295 H\n0.657251 0.634272 0.298592 H\n0.835680 0.358659 0.201408 H\n0.342749 0.365728 0.701408 H\n0.164320 0.641341 0.798592 H\n0.026608 0.025235 0.126479 H\n0.398756 0.900129 0.373521 H\n0.973392 0.974765 0.873521 H\n0.601244 0.099871 0.626479 H\n0.116866 0.926430 0.080774 H\n0.345655 0.036092 0.419226 H\n0.883134 0.073570 0.919226 H\n0.654345 0.963908 0.580774 H\n0.705408 0.478022 0.058262 H\n0.919760 0.647146 0.441738 H\n0.294592 0.521978 0.941738 H\n0.080240 0.352854 0.558262 H\n0.755930 0.653075 0.026514 H\n0.126561 0.729416 0.473486 H\n0.244070 0.346925 0.973486 H\n0.873439 0.270584 0.526514 H\n0.220897 0.572966 0.218212 H\n0.854754 0.002685 0.281788 H\n0.779103 0.427034 0.781788 H\n0.145246 0.997315 0.718212 H\n0.304626 0.735665 0.172936 H\n0.062729 0.131690 0.327064 H\n0.695374 0.264335 0.827064 H\n0.937271 0.868310 0.672936 H\n0.548969 0.734810 0.947378 S\n0.287432 0.601591 0.552622 S\n0.451031 0.265190 0.052622 S\n0.712568 0.398409 0.447378 S\n0.851954 0.156493 0.063922 S\n0.592572 0.788033 0.436078 S\n0.148046 0.843507 0.936078 S\n0.407428 0.211967 0.563922 S\n0.570599 0.936513 0.182075 S\n0.254438 0.388524 0.317925 S\n0.429401 0.063487 0.817925 S\n0.745562 0.611476 0.682075 S\n0.684933 0.638001 0.234058 O\n0.903943 0.450875 0.265942 O\n0.315067 0.361999 0.765942 O\n0.096057 0.549125 0.734058 O\n0.101632 0.966397 0.146482 O\n0.319915 0.955150 0.353518 O\n0.898368 0.033603 0.853518 O\n0.680085 0.044850 0.646482 O\n0.812182 0.586635 0.061593 O\n0.025042 0.750589 0.438407 O\n0.187818 0.413365 0.938407 O\n0.974958 0.249411 0.561593 O\n0.189132 0.648270 0.176932 O\n0.971338 0.012200 0.323068 O\n0.810868 0.351730 0.823068 O\n0.028662 0.987800 0.676932 O\n",
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"elements": [
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],
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"density_atomic": 0.07810887771385275,
"volume": 896.1849414408546,
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"formula_full": "Na4 Ca2 P4 H32 S12 O16",
"formula_reduced": "Na2CaP2H16(S3O4)2",
"formula_anonymous": "AB2C2D6E8F16",
"energy": -356.54277965000006,
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"updated_at": "2021-11-28T01:35:58.753000Z",
"spacegroup": 15
},
{
"id": "mp-867682",
"created_at": "2022-09-04T14:40:33.070384Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n4.424348 5.312308 0.051949\n-5.884107 5.293871 -0.013372\n-2.063204 -2.792536 6.462034\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.747328 0.821055 0.180224 Li\n0.247350 0.321033 0.180267 Li\n0.496816 0.499666 0.993835 V\n0.997062 0.999768 0.994103 V\n0.002555 0.498246 0.502510 Cr\n0.502753 0.998109 0.502589 Cr\n0.275556 0.841792 0.756008 P\n0.775647 0.341751 0.756092 P\n0.724299 0.162531 0.243698 P\n0.224284 0.662510 0.243689 P\n0.195494 0.932953 0.907291 O\n0.695448 0.432875 0.907260 O\n0.588104 0.235485 0.597412 O\n0.087919 0.735640 0.597232 O\n0.342114 0.982917 0.664509 O\n0.842062 0.482885 0.664520 O\n0.518133 0.276898 0.125325 O\n0.018154 0.776910 0.125306 O\n0.478763 0.732477 0.901964 O\n0.978960 0.232618 0.902082 O\n0.665479 0.013094 0.336111 O\n0.165346 0.513111 0.336055 O\n0.420933 0.763606 0.395382 O\n0.920898 0.263635 0.395370 O\n0.789036 0.063971 0.086352 O\n0.288887 0.563889 0.086331 O\n0.233957 0.090944 0.260050 F\n0.733852 0.591004 0.259906 F\n0.767320 0.911980 0.738449 F\n0.267027 0.412048 0.737965 F\n",
"nsites": 30,
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"elements": [
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],
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"formula_full": "Li2 V2 Cr2 P4 O16 F4",
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"energy": -231.61999529,
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{
"id": "mp-1196037",
"created_at": "2022-09-04T14:40:14.499367Z",
"structure_string": "Zn1 H20 Pd1 C4 N4 O12\n1.0\n7.295736 0.000000 0.000000\n0.000000 7.617635 0.000000\n-3.647868 -3.808817 7.547841\nZn H Pd C N O\n1 20 1 4 4 12\ndirect\n0.000000 0.500000 0.000000 Zn\n0.709394 0.364165 0.178972 H\n0.469578 0.814808 0.178972 H\n0.530422 0.635835 0.821028 H\n0.290606 0.185192 0.821028 H\n0.664958 0.297966 0.313930 H\n0.648972 0.015964 0.313930 H\n0.351028 0.702034 0.686070 H\n0.335042 0.984036 0.686070 H\n0.485061 0.369061 0.183021 H\n0.697960 0.813960 0.183021 H\n0.302040 0.630939 0.816979 H\n0.514939 0.186040 0.816979 H\n0.944934 0.090061 0.892205 H\n0.947271 0.802144 0.892205 H\n0.052729 0.909939 0.107795 H\n0.055066 0.197856 0.107795 H\n0.702658 0.811550 0.622170 H\n0.919512 0.810620 0.622170 H\n0.080488 0.188450 0.377830 H\n0.297343 0.189380 0.377830 H\n0.500000 0.000000 0.000000 Pd\n0.710136 0.317088 0.636140 C\n0.926004 0.319052 0.636140 C\n0.073996 0.682912 0.363860 C\n0.289864 0.680948 0.363860 C\n0.600399 0.291098 0.189534 N\n0.589136 0.898436 0.189534 N\n0.410864 0.708902 0.810466 N\n0.399601 0.101564 0.810466 N\n0.706421 0.391205 0.787634 O\n0.081213 0.396429 0.787634 O\n0.918787 0.608795 0.212366 O\n0.293579 0.603571 0.212366 O\n0.558963 0.243286 0.487783 O\n0.928820 0.244497 0.487783 O\n0.071180 0.756714 0.512217 O\n0.441037 0.755503 0.512217 O\n0.000000 0.218383 0.000000 O\n0.000000 0.781617 0.000000 O\n0.851176 0.851176 0.702352 O\n0.148824 0.148824 0.297648 O\n",
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"formula_full": "Zn1 H20 Pd1 C4 N4 O12",
"formula_reduced": "ZnH20PdC4(NO3)4",
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"energy": -248.93219262,
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{
"id": "mp-1173587",
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"structure_string": "Na2 Mn4 Fe2 Ag2 P6 O24\n1.0\n5.497811 6.436640 0.000000\n-5.497811 6.436640 0.000000\n0.000000 4.924411 8.593749\nNa Mn Fe Ag P O\n2 4 2 2 6 24\ndirect\n0.268404 0.438737 0.161453 Na\n0.561263 0.731596 0.838547 Na\n0.324786 0.918868 0.158349 Mn\n0.206666 0.793334 0.000000 Mn\n0.081132 0.675214 0.841651 Mn\n0.702195 0.297805 0.500000 Mn\n0.948493 0.338877 0.655946 Fe\n0.661123 0.051507 0.344054 Fe\n0.945290 0.054710 0.000000 Ag\n0.985357 0.014643 0.500000 Ag\n0.757121 0.625043 0.059844 P\n0.677658 0.322342 0.000000 P\n0.374957 0.242879 0.940156 P\n0.695280 0.698924 0.492458 P\n0.345461 0.654539 0.500000 P\n0.301076 0.304720 0.507542 P\n0.454869 0.089342 0.888601 O\n0.856891 0.347420 0.872902 O\n0.546262 0.363858 0.912514 O\n0.301276 0.174034 0.124808 O\n0.113189 0.919528 0.137161 O\n0.373708 0.725406 0.097623 O\n0.274594 0.626292 0.902377 O\n0.080472 0.886811 0.862839 O\n0.825966 0.698724 0.875192 O\n0.190411 0.305678 0.417254 O\n0.636142 0.453738 0.087486 O\n0.652580 0.143109 0.127098 O\n0.366639 0.824442 0.368122 O\n0.378695 0.500398 0.434832 O\n0.910658 0.545131 0.111399 O\n0.182033 0.277653 0.676161 O\n0.836577 0.181758 0.648407 O\n0.803648 0.530942 0.515481 O\n0.469058 0.196352 0.484519 O\n0.818242 0.163423 0.351593 O\n0.722347 0.817967 0.323839 O\n0.499602 0.621305 0.565168 O\n0.175558 0.633361 0.631878 O\n0.694322 0.809589 0.582746 O\n",
"nsites": 40,
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],
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"formula_full": "Na2 Mn4 Fe2 Ag2 P6 O24",
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},
{
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"id": "mp-1195661",
"created_at": "2022-09-04T14:42:57.736256Z",
"structure_string": "Rb2 Na4 Fe6 P8 Cl2 O28\n1.0\n2.629922 10.560756 0.000000\n-2.629922 10.560756 0.000000\n0.000000 6.702108 12.178600\nRb Na Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.247945 0.309945 0.150993 Na\n0.690055 0.752055 0.349007 Na\n0.752055 0.690055 0.849007 Na\n0.309945 0.247945 0.650993 Na\n0.664213 0.643525 0.157733 Fe\n0.356475 0.335787 0.342267 Fe\n0.335787 0.356475 0.842267 Fe\n0.643525 0.664213 0.657733 Fe\n0.939528 0.060472 0.250000 Fe\n0.060472 0.939528 0.750000 Fe\n0.178969 0.137214 0.007296 P\n0.862786 0.821031 0.492704 P\n0.821031 0.862786 0.992704 P\n0.137214 0.178969 0.507296 P\n0.871559 0.892363 0.172393 P\n0.107637 0.128441 0.327607 P\n0.128441 0.107637 0.827607 P\n0.892363 0.871559 0.672393 P\n0.461023 0.538977 0.250000 Cl\n0.538977 0.461023 0.750000 Cl\n0.954908 0.966345 0.147914 O\n0.033655 0.045092 0.352086 O\n0.045092 0.033655 0.852086 O\n0.966345 0.954908 0.647914 O\n0.067674 0.147056 0.950249 O\n0.852944 0.932326 0.549751 O\n0.932326 0.852944 0.049751 O\n0.147056 0.067674 0.450249 O\n0.882073 0.425941 0.289893 O\n0.574059 0.117927 0.210107 O\n0.117927 0.574059 0.710107 O\n0.425941 0.882073 0.789893 O\n0.987616 0.251596 0.114700 O\n0.748404 0.012384 0.385300 O\n0.012384 0.748404 0.885300 O\n0.251596 0.987616 0.614700 O\n0.465005 0.845435 0.026145 O\n0.154565 0.534995 0.473855 O\n0.534995 0.154565 0.973855 O\n0.845435 0.465005 0.526145 O\n0.040121 0.628629 0.245879 O\n0.371371 0.959879 0.254121 O\n0.959879 0.371371 0.754121 O\n0.628629 0.040121 0.745879 O\n0.846485 0.688266 0.073769 O\n0.311734 0.153515 0.426231 O\n0.153515 0.311734 0.926231 O\n0.688266 0.846485 0.573769 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Rb",
"Na",
"Fe",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Na-O-P-Rb",
"density": 3.3496792276981124,
"density_atomic": 0.07391026602673961,
"volume": 676.4960091188246,
"volume_molar": 8.147908380983612,
"formula_full": "Rb2 Na4 Fe6 P8 Cl2 O28",
"formula_reduced": "RbNa2Fe3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -365.58140406,
"energy_per_atom": -7.3116280812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.58140406,
"band_gap": 3.8946,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.616000Z",
"spacegroup": 15
}
]
}