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{
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"results": [
{
"id": "mp-1309882",
"created_at": "2022-09-04T14:47:09.594830Z",
"structure_string": "Ba8 Ta4 Mn4 O24\n1.0\n0.000122 0.000055 8.006084\n-8.698679 -4.002138 -4.003190\n-0.000088 -8.004000 -0.000025\nBa Ta Mn O\n8 4 4 24\ndirect\n0.749945 0.500002 0.749917 Ba\n0.250029 0.499998 0.250082 Ba\n0.499941 0.999962 0.499850 Ba\n0.000048 0.999978 0.000234 Ba\n0.250041 0.499976 0.749936 Ba\n0.749975 0.500023 0.250087 Ba\n0.000020 0.999960 0.499833 Ba\n0.499926 0.999980 0.000214 Ba\n0.125005 0.749990 0.375016 Ta\n0.625116 0.750160 0.874917 Ta\n0.874916 0.249912 0.125094 Ta\n0.375014 0.249904 0.625008 Ta\n0.124897 0.749737 0.875049 Mn\n0.375392 0.250713 0.124536 Mn\n0.625009 0.750012 0.374864 Mn\n0.874633 0.249392 0.625291 Mn\n0.010489 0.521070 0.489512 O\n0.510623 0.521316 0.989390 O\n0.760507 0.021168 0.239433 O\n0.260660 0.021299 0.739359 O\n0.239340 0.978686 0.260677 O\n0.739518 0.978920 0.760538 O\n0.989374 0.478774 0.010596 O\n0.489457 0.478850 0.510531 O\n0.377914 0.749796 0.375104 O\n0.878137 0.750118 0.874948 O\n0.128084 0.250106 0.124949 O\n0.628056 0.249941 0.625029 O\n0.871908 0.749812 0.375095 O\n0.372037 0.750144 0.874966 O\n0.621939 0.250123 0.124953 O\n0.121918 0.249937 0.625052 O\n0.125075 0.750010 0.121948 O\n0.625091 0.750171 0.621681 O\n0.874670 0.249371 0.872167 O\n0.375235 0.250561 0.371604 O\n0.125031 0.749981 0.628100 O\n0.625118 0.750207 0.128106 O\n0.874674 0.249378 0.378502 O\n0.375238 0.250566 0.877831 O\n",
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"volume": 557.4106788280999,
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"formula_full": "Ba8 Ta4 Mn4 O24",
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"spacegroup": 139
},
{
"id": "mp-1179291",
"created_at": "2022-09-04T14:48:21.524362Z",
"structure_string": "Te4 P8 C24 N8 Cl8\n1.0\n12.372864 0.000000 0.093060\n0.000000 6.918746 0.000000\n2.295826 0.000000 14.673320\nTe P C N Cl\n4 8 24 8 8\ndirect\n0.177329 0.398074 0.482849 Te\n0.822671 0.898074 0.017151 Te\n0.822671 0.601926 0.517151 Te\n0.177329 0.101926 0.982849 Te\n0.315126 0.730430 0.546459 P\n0.684874 0.230430 0.953541 P\n0.684874 0.269570 0.453541 P\n0.315126 0.769570 0.046459 P\n0.312961 0.560694 0.728818 P\n0.687039 0.060694 0.771182 P\n0.687039 0.439306 0.271182 P\n0.312961 0.939306 0.228818 P\n0.427644 0.667886 0.769611 C\n0.572356 0.167886 0.730389 C\n0.572356 0.332114 0.230389 C\n0.427644 0.832114 0.269611 C\n0.551190 0.974652 0.768760 C\n0.448810 0.474652 0.731240 C\n0.448810 0.025348 0.231240 C\n0.551190 0.525348 0.268760 C\n0.483726 0.827491 0.775203 C\n0.516274 0.327491 0.724797 C\n0.516274 0.172509 0.224797 C\n0.483726 0.672509 0.275203 C\n0.214448 0.445571 0.810605 C\n0.785552 0.945571 0.689395 C\n0.785552 0.554429 0.189395 C\n0.214448 0.054429 0.310605 C\n0.100495 0.434879 0.848089 C\n0.899505 0.934879 0.651911 C\n0.899505 0.565121 0.151911 C\n0.100495 0.065121 0.348089 C\n0.182208 0.308897 0.873842 C\n0.817792 0.808897 0.626158 C\n0.817792 0.691103 0.126158 C\n0.182208 0.191103 0.373842 C\n0.276235 0.632223 0.460008 N\n0.723765 0.132223 0.039992 N\n0.723765 0.367777 0.539992 N\n0.276235 0.867777 0.960008 N\n0.263798 0.609612 0.640231 N\n0.736202 0.109612 0.859769 N\n0.736202 0.390388 0.359769 N\n0.263798 0.890388 0.140231 N\n0.067878 0.562315 0.378664 Cl\n0.932122 0.062315 0.121336 Cl\n0.932122 0.437685 0.621336 Cl\n0.067878 0.937685 0.878664 Cl\n0.341578 0.213523 0.513604 Cl\n0.658422 0.713523 0.986396 Cl\n0.658422 0.786477 0.486396 Cl\n0.341578 0.286477 0.013604 Cl\n",
"nsites": 52,
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"elements": [
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"P",
"C",
"N",
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],
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"formula_full": "Te4 P8 C24 N8 Cl8",
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"updated_at": "2021-11-28T01:38:47.014000Z",
"spacegroup": 14
},
{
"id": "mp-1177118",
"created_at": "2022-09-04T14:41:58.106908Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.211354 0.000000 0.000000\n-2.596160 4.569764 0.000000\n-0.040127 -0.370366 20.265858\nLi Fe B O\n5 8 8 24\ndirect\n0.674345 0.650544 0.330683 Li\n0.648831 0.675082 0.083676 Li\n0.673739 0.651076 0.829144 Li\n0.340354 0.349309 0.458078 Li\n0.333272 0.343966 0.953926 Li\n0.009137 0.671840 0.191577 Fe\n0.995487 0.671336 0.690635 Fe\n0.314860 0.006288 0.066257 Fe\n0.324698 0.998417 0.567312 Fe\n0.679908 0.005392 0.440807 Fe\n0.679516 0.007528 0.939880 Fe\n0.009366 0.320006 0.312789 Fe\n0.009541 0.319881 0.810861 Fe\n0.996047 0.336673 0.064991 B\n0.998918 0.339222 0.564723 B\n0.669079 0.007068 0.187651 B\n0.662393 0.002831 0.686743 B\n0.342756 0.999415 0.313347 B\n0.343986 0.999108 0.812652 B\n0.003340 0.665109 0.440206 B\n0.004159 0.668796 0.938522 B\n0.901457 0.271768 0.209468 O\n0.894512 0.272278 0.706805 O\n0.742257 0.073395 0.049954 O\n0.972585 0.578981 0.087500 O\n0.726524 0.105111 0.546127 O\n0.010818 0.598894 0.586260 O\n0.399214 0.986504 0.171647 O\n0.737416 0.657740 0.431331 O\n0.395772 0.991002 0.667079 O\n0.732545 0.654990 0.932125 O\n0.700912 0.763791 0.180443 O\n0.687095 0.757722 0.686667 O\n0.355391 0.263650 0.316217 O\n0.354323 0.262540 0.815537 O\n0.271570 0.363322 0.056620 O\n0.585517 0.971581 0.331854 O\n0.249389 0.317256 0.557922 O\n0.587603 0.973091 0.830942 O\n0.028656 0.421079 0.423574 O\n0.024707 0.420620 0.922269 O\n0.252255 0.920437 0.464388 O\n0.252264 0.926099 0.959957 O\n0.077110 0.745060 0.292733 O\n0.080710 0.744737 0.791099 O\n",
"nsites": 45,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2752819533783986,
"density_atomic": 0.09324019460327516,
"volume": 482.6244753292195,
"volume_molar": 6.458738943674904,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
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"energy": -352.48536799,
"energy_per_atom": -7.833008177555556,
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"updated_at": "2021-11-28T01:35:31.686000Z",
"spacegroup": 1
},
{
"id": "mp-1210970",
"created_at": "2022-09-04T14:42:04.189741Z",
"structure_string": "Mn4 P8 H24 O20\n1.0\n7.520974 0.000000 0.000000\n0.000000 7.986139 0.000000\n0.000000 2.441511 10.663309\nMn P H O\n4 8 24 20\ndirect\n0.453074 0.807927 0.602639 Mn\n0.546926 0.192073 0.397361 Mn\n0.953074 0.192073 0.897361 Mn\n0.046926 0.807927 0.102639 Mn\n0.110558 0.531019 0.688417 P\n0.889442 0.468981 0.311583 P\n0.610558 0.468981 0.811583 P\n0.389442 0.531019 0.188417 P\n0.321946 0.966437 0.849354 P\n0.678054 0.033563 0.150646 P\n0.821946 0.033563 0.650646 P\n0.178054 0.966437 0.349354 P\n0.110195 0.617139 0.788864 H\n0.889805 0.382861 0.211136 H\n0.610195 0.382861 0.711136 H\n0.389805 0.617139 0.288864 H\n0.344596 0.402260 0.545691 H\n0.655404 0.597740 0.454309 H\n0.844596 0.597740 0.954309 H\n0.155404 0.402260 0.045691 H\n0.321958 0.201058 0.594199 H\n0.678042 0.798942 0.405801 H\n0.821958 0.798942 0.905801 H\n0.178042 0.201058 0.094199 H\n0.426481 0.828002 0.914391 H\n0.573519 0.171998 0.085609 H\n0.926481 0.171998 0.585609 H\n0.073519 0.828002 0.414391 H\n0.952066 0.590403 0.622410 H\n0.047934 0.409597 0.377590 H\n0.452066 0.409597 0.877590 H\n0.547934 0.590403 0.122410 H\n0.928370 0.887997 0.648842 H\n0.071630 0.112003 0.351158 H\n0.428370 0.112003 0.851158 H\n0.571630 0.887997 0.148842 H\n0.364693 0.290882 0.523750 O\n0.635307 0.709118 0.476250 O\n0.864693 0.709118 0.976250 O\n0.135307 0.290882 0.023750 O\n0.154467 0.976786 0.927503 O\n0.845533 0.023214 0.072497 O\n0.654467 0.023214 0.572497 O\n0.345533 0.976786 0.427503 O\n0.270311 0.594232 0.603285 O\n0.729689 0.405768 0.396715 O\n0.770311 0.405768 0.896715 O\n0.229689 0.594232 0.103285 O\n0.294742 0.951825 0.713539 O\n0.705258 0.048175 0.286461 O\n0.794742 0.048175 0.786461 O\n0.205258 0.951825 0.213539 O\n0.099743 0.337234 0.738565 O\n0.900257 0.662766 0.261435 O\n0.599743 0.662766 0.761435 O\n0.400257 0.337234 0.238565 O\n",
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"density": 2.10451897053567,
"density_atomic": 0.08743495290959961,
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"formula_full": "Mn4 P8 H24 O20",
"formula_reduced": "MnP2H6O5",
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"spacegroup": 14
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{
"id": "mp-676456",
"created_at": "2022-09-04T14:42:11.142152Z",
"structure_string": "Sr6 La2 Ta3 Al5 O24\n1.0\n18.125320 -2.757942 0.000000\n18.125320 2.757942 0.000000\n17.705673 0.000000 4.758428\nSr La Ta Al O\n6 2 3 5 24\ndirect\n0.562725 0.562725 0.562725 Sr\n0.939821 0.939821 0.939821 Sr\n0.812513 0.812513 0.812513 Sr\n0.187487 0.187487 0.187487 Sr\n0.060179 0.060179 0.060179 Sr\n0.437275 0.437275 0.437275 Sr\n0.314732 0.314732 0.314732 La\n0.685268 0.685268 0.685268 La\n0.250270 0.250270 0.250270 Ta\n0.500000 0.500000 0.500000 Ta\n0.749730 0.749730 0.749730 Ta\n0.000000 0.000000 0.000000 Al\n0.626105 0.626105 0.626105 Al\n0.875216 0.875216 0.875216 Al\n0.124784 0.124784 0.124784 Al\n0.373895 0.373895 0.373895 Al\n0.189110 0.681180 0.189110 O\n0.318820 0.810890 0.810890 O\n0.440742 0.934771 0.440742 O\n0.810890 0.318820 0.810890 O\n0.189110 0.189110 0.681180 O\n0.567799 0.059534 0.059534 O\n0.691037 0.181706 0.691037 O\n0.810890 0.810890 0.318820 O\n0.059534 0.567799 0.059534 O\n0.440742 0.440742 0.934771 O\n0.818294 0.308963 0.308963 O\n0.681180 0.189110 0.189110 O\n0.940466 0.432201 0.940466 O\n0.059534 0.059534 0.567799 O\n0.308963 0.818294 0.308963 O\n0.691037 0.691037 0.181706 O\n0.065229 0.559258 0.559258 O\n0.934771 0.440742 0.440742 O\n0.308963 0.308963 0.818294 O\n0.940466 0.940466 0.432201 O\n0.181706 0.691037 0.691037 O\n0.559258 0.559258 0.065229 O\n0.432201 0.940466 0.940466 O\n0.559258 0.065229 0.559258 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Sr6 La2 Ta3 Al5 O24",
"formula_reduced": "Sr6La2Ta3Al5O24",
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"updated_at": "2021-11-28T01:35:41.932000Z",
"spacegroup": 166
},
{
"id": "mp-1047775",
"created_at": "2022-09-04T14:41:51.472926Z",
"structure_string": "Mg6 Co6 As8 O32\n1.0\n5.159834 0.000000 0.000000\n0.000000 8.676428 0.000000\n0.000000 6.086328 14.851663\nMg Co As O\n6 6 8 32\ndirect\n0.545505 0.311956 0.212207 Mg\n0.045505 0.688044 0.287793 Mg\n0.454495 0.688044 0.787793 Mg\n0.954495 0.311956 0.712207 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.490368 0.203476 0.625042 Co\n0.509632 0.796524 0.374958 Co\n0.990368 0.796524 0.874958 Co\n0.009632 0.203476 0.125042 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.991536 0.037402 0.351537 As\n0.496879 0.417500 0.396554 As\n0.996879 0.582500 0.103446 As\n0.003121 0.417500 0.896554 As\n0.008464 0.962598 0.648463 As\n0.503121 0.582500 0.603446 As\n0.508464 0.037402 0.851537 As\n0.491536 0.962598 0.148463 As\n0.404493 0.810207 0.252589 O\n0.943788 0.755900 0.008241 O\n0.408998 0.399511 0.300086 O\n0.393899 0.153613 0.152458 O\n0.591002 0.600489 0.699914 O\n0.095507 0.810207 0.752589 O\n0.908998 0.600489 0.199914 O\n0.704115 0.511140 0.892505 O\n0.675823 0.088183 0.926953 O\n0.595507 0.189793 0.747411 O\n0.106101 0.153613 0.652458 O\n0.295885 0.488860 0.107495 O\n0.285933 0.571077 0.407839 O\n0.324177 0.911817 0.073047 O\n0.675812 0.977859 0.631956 O\n0.175812 0.022141 0.868044 O\n0.785933 0.428923 0.092161 O\n0.091002 0.399511 0.800086 O\n0.175823 0.911817 0.573047 O\n0.204115 0.488860 0.607495 O\n0.824188 0.977859 0.131956 O\n0.324188 0.022141 0.368044 O\n0.056212 0.244100 0.991759 O\n0.443788 0.244100 0.491759 O\n0.714067 0.428923 0.592161 O\n0.904493 0.189793 0.247411 O\n0.606101 0.846387 0.847542 O\n0.824177 0.088183 0.426953 O\n0.556212 0.755900 0.508241 O\n0.795885 0.511140 0.392505 O\n0.214067 0.571077 0.907839 O\n0.893899 0.846387 0.347542 O\n",
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"formula_full": "Mg6 Co6 As8 O32",
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"energy": -349.77393897,
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{
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"updated_at": "2021-11-28T01:35:16.083000Z",
"spacegroup": 19
}
]
}