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{
"count": 146323,
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"results": [
{
"id": "mp-1324683",
"created_at": "2022-09-04T14:40:27.456014Z",
"structure_string": "Rb3 Cr20 Te32\n1.0\n11.140757 0.000000 0.000000\n-2.535853 11.611321 0.000000\n-2.514700 -6.424019 11.865444\nRb Cr Te\n3 20 32\ndirect\n0.255311 0.744694 0.755365 Rb\n0.000000 0.000000 0.500000 Rb\n0.744689 0.255306 0.244635 Rb\n0.930094 0.772511 0.263560 Cr\n0.180824 0.522695 0.514112 Cr\n0.430484 0.274320 0.763949 Cr\n0.679168 0.023454 0.012946 Cr\n0.819176 0.477305 0.485888 Cr\n0.069906 0.227489 0.736440 Cr\n0.320832 0.976546 0.987054 Cr\n0.569516 0.725680 0.236051 Cr\n0.631737 0.714130 0.623905 Cr\n0.882594 0.464064 0.874366 Cr\n0.132610 0.214617 0.122645 Cr\n0.381417 0.964873 0.372617 Cr\n0.117406 0.535936 0.125634 Cr\n0.368263 0.285870 0.376095 Cr\n0.618583 0.035127 0.627383 Cr\n0.867390 0.785383 0.877355 Cr\n0.124828 0.875005 0.124874 Cr\n0.374713 0.624897 0.374652 Cr\n0.625287 0.375103 0.625348 Cr\n0.875172 0.124995 0.875126 Cr\n0.869101 0.217034 0.021957 Te\n0.118926 0.966943 0.272044 Te\n0.369032 0.716365 0.522154 Te\n0.618961 0.466173 0.771373 Te\n0.881074 0.033057 0.727956 Te\n0.130899 0.782966 0.978043 Te\n0.381039 0.533827 0.228627 Te\n0.630968 0.283635 0.477846 Te\n0.108373 0.291188 0.272904 Te\n0.358752 0.041186 0.523254 Te\n0.608992 0.791112 0.773963 Te\n0.858260 0.541617 0.023276 Te\n0.641248 0.958814 0.476746 Te\n0.891627 0.708812 0.727096 Te\n0.141740 0.458383 0.976724 Te\n0.391008 0.208888 0.226037 Te\n0.642365 0.623888 0.473484 Te\n0.892660 0.374155 0.723685 Te\n0.142725 0.124587 0.972863 Te\n0.392668 0.874484 0.222651 Te\n0.107340 0.625845 0.276315 Te\n0.357635 0.376112 0.526516 Te\n0.607332 0.125516 0.777349 Te\n0.857275 0.875413 0.027137 Te\n0.753247 0.915463 0.242586 Te\n0.004081 0.665617 0.493032 Te\n0.253753 0.415611 0.742805 Te\n0.503205 0.165832 0.992293 Te\n0.995919 0.334383 0.506968 Te\n0.246753 0.084537 0.757414 Te\n0.496795 0.834168 0.007707 Te\n0.746247 0.584389 0.257195 Te\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"Te"
],
"chemical_system": "Cr-Rb-Te",
"density": 5.819862616621977,
"density_atomic": 0.03583293340579677,
"volume": 1534.9008516032497,
"volume_molar": 16.806161783633893,
"formula_full": "Rb3 Cr20 Te32",
"formula_reduced": "Rb3(Cr5Te8)4",
"formula_anonymous": "A3B20C32",
"energy": -194.64829632,
"energy_per_atom": -3.539059933090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -181.14429632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 66.2847348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.060000Z",
"spacegroup": 2
},
{
"id": "mp-766830",
"created_at": "2022-09-04T14:39:27.319430Z",
"structure_string": "Li9 Mn14 O32\n1.0\n2.932622 5.086785 0.000000\n-2.932622 5.086785 0.000000\n0.000000 3.463117 19.125105\nLi Mn O\n9 14 32\ndirect\n0.094737 0.094737 0.222632 Li\n0.399066 0.399066 0.282711 Li\n0.351628 0.351628 0.466329 Li\n0.875062 0.875062 0.375362 Li\n0.653989 0.653989 0.528191 Li\n0.249947 0.249947 0.749586 Li\n0.595167 0.595167 0.714405 Li\n0.905198 0.905198 0.785110 Li\n0.843796 0.843796 0.967650 Li\n0.499594 0.499594 0.000638 Mn\n0.125019 0.624705 0.124948 Mn\n0.624705 0.125019 0.124948 Mn\n0.625715 0.625715 0.124529 Mn\n0.374718 0.874837 0.375389 Mn\n0.750188 0.750188 0.253375 Mn\n0.874837 0.374718 0.375389 Mn\n0.126931 0.620773 0.625448 Mn\n0.126344 0.126344 0.625743 Mn\n0.620773 0.126931 0.625448 Mn\n0.999772 0.999772 0.497561 Mn\n0.372385 0.372385 0.874404 Mn\n0.372405 0.881175 0.874319 Mn\n0.881175 0.372405 0.874319 Mn\n0.332107 0.332107 0.065328 O\n0.330876 0.769773 0.065935 O\n0.769773 0.330876 0.065935 O\n0.440583 0.440583 0.178816 O\n0.021529 0.565252 0.310904 O\n0.474836 0.920902 0.182492 O\n0.811181 0.811181 0.070401 O\n0.069275 0.069275 0.323557 O\n0.919979 0.919979 0.185164 O\n0.173066 0.173066 0.434399 O\n0.185142 0.727786 0.439219 O\n0.920902 0.474836 0.182492 O\n0.577220 0.577220 0.315859 O\n0.565252 0.021529 0.310904 O\n0.272720 0.831419 0.566801 O\n0.680859 0.680859 0.426930 O\n0.727786 0.185142 0.439219 O\n0.309174 0.309174 0.572172 O\n0.426918 0.426918 0.677195 O\n0.428109 0.967452 0.677246 O\n0.831419 0.272720 0.566801 O\n0.072180 0.072180 0.822838 O\n0.831086 0.831086 0.565111 O\n0.072352 0.533403 0.822824 O\n0.533403 0.072352 0.822824 O\n0.939880 0.939880 0.677808 O\n0.190663 0.190663 0.926966 O\n0.559574 0.559574 0.822401 O\n0.967452 0.428109 0.677246 O\n0.227745 0.668759 0.934879 O\n0.668799 0.668799 0.934769 O\n0.668759 0.227745 0.934879 O\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9100302682149537,
"density_atomic": 0.09638942630824326,
"volume": 570.6020059100235,
"volume_molar": 6.247719268233661,
"formula_full": "Li9 Mn14 O32",
"formula_reduced": "Li9Mn14O32",
"formula_anonymous": "A9B14C32",
"energy": -415.1806132,
"energy_per_atom": -7.548738421818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.8446132,
"band_gap": 0.2584000000000004,
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"is_magnetic": true,
"total_magnetization": 43.0965881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.305000Z",
"spacegroup": 8
},
{
"id": "mp-776454",
"created_at": "2022-09-04T14:40:06.752844Z",
"structure_string": "Li9 Cr4 C8 S2 O32\n1.0\n6.894656 6.539644 0.000000\n-6.894656 6.539644 0.000000\n0.000000 6.517373 6.606900\nLi Cr C S O\n9 4 8 2 32\ndirect\n0.814272 0.573051 0.592422 Li\n0.426949 0.185728 0.407578 Li\n0.423530 0.180615 0.988742 Li\n0.166776 0.410044 0.504968 Li\n0.819385 0.576470 0.011258 Li\n0.589956 0.833224 0.495032 Li\n0.588243 0.833158 0.081320 Li\n0.166842 0.411757 0.918680 Li\n0.163411 0.836589 0.500000 Li\n0.000265 0.998780 0.752536 Cr\n0.501942 0.999505 0.748805 Cr\n0.001220 0.999735 0.247464 Cr\n0.000495 0.498058 0.251195 Cr\n0.789911 0.216118 0.688904 C\n0.838714 0.767017 0.193794 C\n0.783882 0.210089 0.311096 C\n0.771139 0.838470 0.693820 C\n0.217710 0.786030 0.191865 C\n0.232983 0.161286 0.806206 C\n0.161530 0.228861 0.306180 C\n0.213970 0.782290 0.808135 C\n0.367870 0.632130 0.500000 S\n0.624734 0.375266 0.000000 S\n0.173244 0.563560 0.628084 O\n0.424411 0.570771 0.636633 O\n0.436440 0.826756 0.371916 O\n0.224238 0.175559 0.664767 O\n0.429229 0.575589 0.363367 O\n0.824441 0.775762 0.335233 O\n0.360806 0.913256 0.678816 O\n0.830706 0.890248 0.056104 O\n0.804419 0.361158 0.548848 O\n0.638842 0.195581 0.451152 O\n0.109752 0.169294 0.943896 O\n0.917363 0.200734 0.701041 O\n0.860722 0.635833 0.187921 O\n0.638759 0.855604 0.690109 O\n0.202537 0.908725 0.218030 O\n0.086744 0.639194 0.321184 O\n0.914269 0.358704 0.179263 O\n0.799266 0.082637 0.298959 O\n0.364167 0.139278 0.812079 O\n0.091275 0.797463 0.781970 O\n0.144396 0.361241 0.309891 O\n0.899094 0.835021 0.552658 O\n0.359630 0.805213 0.046808 O\n0.194787 0.640370 0.953192 O\n0.164979 0.100906 0.447342 O\n0.641296 0.085731 0.820737 O\n0.175650 0.220631 0.165212 O\n0.564182 0.432905 0.137075 O\n0.779369 0.824350 0.834788 O\n0.567095 0.435818 0.862925 O\n0.548079 0.181951 0.132603 O\n0.818049 0.451921 0.867397 O\n",
"nsites": 55,
"nelements": 5,
"elements": [
"Li",
"Cr",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-Li-O-S",
"density": 2.6272720057972907,
"density_atomic": 0.09231414478157822,
"volume": 595.7916864217708,
"volume_molar": 6.523529816853972,
"formula_full": "Li9 Cr4 C8 S2 O32",
"formula_reduced": "Li9Cr4C8(SO16)2",
"formula_anonymous": "A2B4C8D9E32",
"energy": -410.81720193,
"energy_per_atom": -7.469403671454546,
"energy_above_hull": null,
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"energy_uncorrected": -380.83720193,
"band_gap": 0.0146999999999999,
"is_gap_direct": false,
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"total_magnetization": 13.040065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.691000Z",
"spacegroup": 5
},
{
"id": "mp-774835",
"created_at": "2022-09-04T14:48:09.596236Z",
"structure_string": "Li8 Fe7 P8 O32\n1.0\n-0.014126 6.103944 4.788994\n0.014126 6.103944 -4.788994\n-10.264971 0.000000 -4.757916\nLi Fe P O\n8 7 8 32\ndirect\n0.258707 0.250910 0.518981 Li\n0.499090 0.491293 0.518981 Li\n0.748419 0.756148 0.496709 Li\n0.993852 0.001581 0.496709 Li\n0.745236 0.767773 0.995491 Li\n0.982227 0.004764 0.995491 Li\n0.498765 0.487099 0.993542 Li\n0.262901 0.251235 0.993542 Li\n0.008830 0.741170 0.782231 Fe\n0.975598 0.270031 0.719090 Fe\n0.479969 0.774402 0.719090 Fe\n0.027502 0.722498 0.279687 Fe\n0.525428 0.224572 0.281693 Fe\n0.498886 0.752384 0.223001 Fe\n0.997616 0.251114 0.223001 Fe\n0.276551 0.965101 0.901495 P\n0.784899 0.473449 0.901495 P\n0.637926 0.112074 0.598472 P\n0.131775 0.618225 0.589761 P\n0.367200 0.882731 0.406045 P\n0.867269 0.382800 0.406045 P\n0.217558 0.532442 0.094846 P\n0.717119 0.032881 0.098672 P\n0.210396 0.539604 0.954077 O\n0.711436 0.038564 0.961946 O\n0.935373 0.314017 0.889581 O\n0.435983 0.814627 0.889581 O\n0.251206 0.172794 0.824747 O\n0.071942 0.959776 0.833999 O\n0.577206 0.498794 0.824747 O\n0.790224 0.678058 0.833999 O\n0.210419 0.746592 0.665885 O\n0.003408 0.539581 0.665885 O\n0.504933 0.030100 0.663147 O\n0.719900 0.245067 0.663147 O\n0.282336 0.467664 0.578576 O\n0.800053 0.949947 0.599772 O\n0.496159 0.749566 0.549198 O\n0.000434 0.253841 0.549198 O\n0.503613 0.246387 0.459524 O\n0.987454 0.762546 0.456460 O\n0.706498 0.544527 0.404400 O\n0.205473 0.043502 0.404400 O\n0.997864 0.452040 0.334366 O\n0.505972 0.948496 0.341088 O\n0.297960 0.752136 0.334366 O\n0.801504 0.244028 0.341088 O\n0.718123 0.829311 0.173697 O\n0.216666 0.329435 0.163514 O\n0.420565 0.533334 0.163514 O\n0.920689 0.031877 0.173697 O\n0.058708 0.691292 0.098180 O\n0.556314 0.193686 0.101062 O\n0.800570 0.452724 0.043388 O\n0.297276 0.949430 0.043388 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.333016813178594,
"density_atomic": 0.09152226701125232,
"volume": 600.9466526133793,
"volume_molar": 6.579973329615623,
"formula_full": "Li8 Fe7 P8 O32",
"formula_reduced": "Li8Fe7(PO4)8",
"formula_anonymous": "A7B8C8D32",
"energy": -411.60533878,
"energy_per_atom": -7.483733432363636,
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"updated_at": "2021-11-28T01:38:27.311000Z",
"spacegroup": 8
},
{
"id": "mp-1220065",
"created_at": "2022-09-04T14:48:12.990939Z",
"structure_string": "Rb3 Cr20 Se32\n1.0\n-10.965164 0.000000 0.000000\n5.309508 10.286743 0.000000\n-1.718781 -3.876500 -10.938403\nRb Cr Se\n3 20 32\ndirect\n0.231790 0.731676 0.731863 Rb\n0.500000 0.000000 0.000000 Rb\n0.768210 0.268324 0.268137 Rb\n0.793745 0.609328 0.129278 Cr\n0.042885 0.858881 0.378633 Cr\n0.292103 0.107320 0.627232 Cr\n0.543152 0.358451 0.878142 Cr\n0.957115 0.141119 0.621367 Cr\n0.206255 0.390672 0.870722 Cr\n0.456848 0.641549 0.121858 Cr\n0.707897 0.892680 0.372768 Cr\n0.374241 0.874535 0.375788 Cr\n0.625759 0.125465 0.624212 Cr\n0.875567 0.375311 0.874256 Cr\n0.124433 0.624689 0.125744 Cr\n0.412548 0.322383 0.486215 Cr\n0.662506 0.571135 0.735649 Cr\n0.911192 0.820666 0.985153 Cr\n0.161744 0.071013 0.235792 Cr\n0.337494 0.428865 0.264351 Cr\n0.587452 0.677617 0.513785 Cr\n0.838256 0.928987 0.764208 Cr\n0.088808 0.179334 0.014847 Cr\n0.343856 0.500463 0.491714 Se\n0.593803 0.750849 0.741815 Se\n0.844264 0.001522 0.992325 Se\n0.094493 0.250585 0.242016 Se\n0.406197 0.249151 0.258185 Se\n0.656144 0.499537 0.508286 Se\n0.905507 0.749415 0.757984 Se\n0.155736 0.998478 0.007675 Se\n0.068374 0.392837 0.723371 Se\n0.318629 0.644289 0.973598 Se\n0.570090 0.895660 0.224867 Se\n0.820478 0.144947 0.475418 Se\n0.681371 0.355711 0.026402 Se\n0.931626 0.607163 0.276629 Se\n0.179522 0.855053 0.524582 Se\n0.429910 0.104340 0.775133 Se\n0.265531 0.616140 0.271818 Se\n0.515495 0.866373 0.521869 Se\n0.765577 0.116251 0.771756 Se\n0.015882 0.366311 0.021578 Se\n0.484505 0.133627 0.478131 Se\n0.734469 0.383860 0.728182 Se\n0.984118 0.633689 0.978422 Se\n0.234423 0.883749 0.228244 Se\n0.595322 0.618134 0.273817 Se\n0.845478 0.867537 0.523795 Se\n0.095587 0.117572 0.773581 Se\n0.345695 0.368289 0.024099 Se\n0.154522 0.132463 0.476205 Se\n0.404678 0.381866 0.726183 Se\n0.654305 0.631711 0.975901 Se\n0.904413 0.882428 0.226419 Se\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"Se"
],
"chemical_system": "Cr-Rb-Se",
"density": 5.145310781974185,
"density_atomic": 0.044577504066617236,
"volume": 1233.8061798571593,
"volume_molar": 13.509371792104892,
"formula_full": "Rb3 Cr20 Se32",
"formula_reduced": "Rb3(Cr5Se8)4",
"formula_anonymous": "A3B20C32",
"energy": -357.47555551,
"energy_per_atom": -6.499555554727273,
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"energy_uncorrected": -342.37155551,
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"updated_at": "2021-11-28T01:38:40.407000Z",
"spacegroup": 2
},
{
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"formula_anonymous": "A6B19C30",
"energy": -368.72471265,
"energy_per_atom": -6.704085684545455,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.72471265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6175152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.145000Z",
"spacegroup": 174
},
{
"id": "mp-1227454",
"created_at": "2022-09-04T14:45:28.235449Z",
"structure_string": "Ca6 P19 Rh30\n1.0\n7.838988 -13.577525 0.000000\n7.838988 13.577525 0.000000\n0.000000 0.000000 3.832162\nCa P Rh\n6 19 30\ndirect\n0.429712 0.369536 0.250160 Ca\n0.939824 0.570288 0.250160 Ca\n0.630464 0.060176 0.250160 Ca\n0.237125 0.963422 0.750111 Ca\n0.726297 0.762875 0.750111 Ca\n0.036578 0.273703 0.750111 Ca\n0.589963 0.782387 0.246454 P\n0.192424 0.410037 0.246454 P\n0.217613 0.807576 0.246454 P\n0.076986 0.550126 0.752291 P\n0.473139 0.923014 0.752291 P\n0.449874 0.526861 0.752291 P\n0.704304 0.604635 0.249244 P\n0.900331 0.295696 0.249244 P\n0.395365 0.099669 0.249244 P\n0.962449 0.728872 0.750398 P\n0.766423 0.037551 0.750398 P\n0.271128 0.233577 0.750398 P\n0.102516 0.984171 0.250471 P\n0.881655 0.897484 0.250471 P\n0.015829 0.118345 0.250471 P\n0.564538 0.349351 0.749434 P\n0.784813 0.435462 0.749434 P\n0.650649 0.215187 0.749434 P\n0.333333 0.666667 0.420722 P\n0.562249 0.618527 0.246297 Rh\n0.056279 0.437751 0.246297 Rh\n0.381473 0.943721 0.246297 Rh\n0.103326 0.714433 0.752608 Rh\n0.611107 0.896674 0.752608 Rh\n0.285567 0.388893 0.752608 Rh\n0.556646 0.237929 0.249545 Rh\n0.681283 0.443354 0.249545 Rh\n0.762071 0.318717 0.249545 Rh\n0.109219 0.094303 0.750987 Rh\n0.985084 0.890781 0.750987 Rh\n0.905697 0.014916 0.750987 Rh\n0.356886 0.537540 0.251560 Rh\n0.180654 0.643114 0.251560 Rh\n0.462460 0.819346 0.251560 Rh\n0.310050 0.790616 0.742903 Rh\n0.480566 0.689950 0.742903 Rh\n0.209384 0.519434 0.742903 Rh\n0.749110 0.926418 0.250237 Rh\n0.177308 0.250890 0.250237 Rh\n0.073582 0.822692 0.250237 Rh\n0.917443 0.406857 0.749585 Rh\n0.489415 0.082557 0.749585 Rh\n0.593143 0.510585 0.749585 Rh\n0.259139 0.127374 0.251214 Rh\n0.868235 0.740861 0.251214 Rh\n0.872626 0.131765 0.251214 Rh\n0.407858 0.206997 0.748591 Rh\n0.799139 0.592142 0.748591 Rh\n0.793003 0.200861 0.748591 Rh\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Ca",
"P",
"Rh"
],
"chemical_system": "Ca-P-Rh",
"density": 7.971723519715902,
"density_atomic": 0.06742302334610244,
"volume": 815.7450863285771,
"volume_molar": 8.931875880270987,
"formula_full": "Ca6 P19 Rh30",
"formula_reduced": "Ca6P19Rh30",
"formula_anonymous": "A6B19C30",
"energy": -384.1705119,
"energy_per_atom": -6.984918398181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -384.1705119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4213332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.585000Z",
"spacegroup": 143
}
]
}