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{
"id": "mp-868019",
"created_at": "2022-09-04T14:41:54.848713Z",
"structure_string": "Mg8 B48 O120\n1.0\n12.144031 0.000000 0.000000\n0.000000 21.885092 0.000000\n0.000000 0.000000 7.898399\nMg B O\n8 48 120\ndirect\n0.914737 0.122440 0.430501 Mg\n0.414737 0.377560 0.569499 Mg\n0.085263 0.622440 0.069499 Mg\n0.585263 0.877560 0.930501 Mg\n0.085263 0.877560 0.569499 Mg\n0.585263 0.622440 0.430501 Mg\n0.914737 0.377560 0.930501 Mg\n0.414737 0.122440 0.069499 Mg\n0.162366 0.364202 0.117913 B\n0.662366 0.135798 0.882087 B\n0.837634 0.864202 0.382087 B\n0.337634 0.635798 0.617913 B\n0.837634 0.635798 0.882087 B\n0.337634 0.864202 0.117913 B\n0.162366 0.135798 0.617913 B\n0.662366 0.364202 0.382087 B\n0.012479 0.322515 0.305547 B\n0.512479 0.177485 0.694453 B\n0.987521 0.822515 0.194453 B\n0.487521 0.677485 0.805547 B\n0.987521 0.677485 0.694453 B\n0.487521 0.822515 0.305547 B\n0.012479 0.177485 0.805547 B\n0.512479 0.322515 0.194453 B\n0.034228 0.435439 0.274471 B\n0.534228 0.064561 0.725529 B\n0.965772 0.935439 0.225529 B\n0.465772 0.564561 0.774471 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O\n0.073197 0.235518 0.812742 O\n0.573197 0.264482 0.187258 O\n0.940970 0.325095 0.152125 O\n0.440970 0.174905 0.847875 O\n0.059030 0.825095 0.347875 O\n0.559030 0.674905 0.652125 O\n0.059030 0.674905 0.847875 O\n0.559030 0.825095 0.152125 O\n0.940970 0.174905 0.652125 O\n0.440970 0.325095 0.347875 O\n0.952240 0.333415 0.456766 O\n0.452240 0.166585 0.543234 O\n0.047760 0.833415 0.043234 O\n0.547760 0.666585 0.956766 O\n0.047760 0.666585 0.543234 O\n0.547760 0.833415 0.456766 O\n0.952240 0.166585 0.956766 O\n0.452240 0.333415 0.043234 O\n0.975699 0.442426 0.431282 O\n0.475699 0.057574 0.568718 O\n0.024301 0.942426 0.068718 O\n0.524301 0.557574 0.931282 O\n0.024301 0.557574 0.568718 O\n0.524301 0.942426 0.431282 O\n0.975699 0.057574 0.931282 O\n0.475699 0.442426 0.068718 O\n0.956796 0.429516 0.130760 O\n0.456796 0.070484 0.869240 O\n0.043204 0.929516 0.369240 O\n0.543204 0.570484 0.630760 O\n0.043204 0.570484 0.869240 O\n0.543204 0.929516 0.130760 O\n0.956796 0.070484 0.630760 O\n0.456796 0.429516 0.369240 O\n0.111020 0.483982 0.228239 O\n0.611020 0.016018 0.771761 O\n0.888980 0.983982 0.271761 O\n0.388980 0.516018 0.728239 O\n0.888980 0.516018 0.771761 O\n0.388980 0.983982 0.228239 O\n0.111020 0.016018 0.728239 O\n0.611020 0.483982 0.271761 O\n0.233774 0.205383 0.272095 O\n0.733774 0.294617 0.727905 O\n0.766226 0.705383 0.227905 O\n0.266226 0.794617 0.772095 O\n0.766226 0.794617 0.727905 O\n0.266226 0.705383 0.272095 O\n0.233774 0.294617 0.772095 O\n0.733774 0.205383 0.227905 O\n0.911407 0.395987 0.688871 O\n0.411407 0.104013 0.311129 O\n0.088593 0.895987 0.811129 O\n0.588593 0.604013 0.188871 O\n0.088593 0.604013 0.311129 O\n0.588593 0.895987 0.688871 O\n0.911407 0.104013 0.188871 O\n0.411407 0.395987 0.811129 O\n0.288132 0.518046 0.163219 O\n0.788132 0.981954 0.836781 O\n0.711868 0.018046 0.336781 O\n0.211868 0.481954 0.663219 O\n0.711868 0.481954 0.836781 O\n0.211868 0.018046 0.163219 O\n0.288132 0.981954 0.663219 O\n0.788132 0.518046 0.336781 O\n0.742370 0.108434 0.441520 O\n0.242370 0.391566 0.558480 O\n0.257630 0.608434 0.058480 O\n0.757630 0.891566 0.941520 O\n0.257630 0.891566 0.558480 O\n0.757630 0.608434 0.441520 O\n0.742370 0.391566 0.941520 O\n0.242370 0.108434 0.058480 O\n0.838297 0.206566 0.269410 O\n0.338297 0.293434 0.730590 O\n0.161703 0.706566 0.230590 O\n0.661703 0.793434 0.769410 O\n0.161703 0.793434 0.730590 O\n0.661703 0.706566 0.269410 O\n0.838297 0.293434 0.769410 O\n0.338297 0.206566 0.230590 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.083044098150938,
"density_atomic": 0.08384214004019909,
"volume": 2099.183058967898,
"volume_molar": 7.182713558018217,
"formula_full": "Mg8 B48 O120",
"formula_reduced": "Mg(B2O5)3",
"formula_anonymous": "AB6C15",
"energy": -1197.10251005,
"energy_per_atom": -6.801718807102273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1177.78251005,
"band_gap": 0.3073,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.8872008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.193000Z",
"spacegroup": 61
},
{
"id": "mp-1247714",
"created_at": "2022-09-04T14:39:27.112376Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O96\n1.0\n10.905976 0.000519 -0.002039\n0.000727 15.305632 -0.001505\n-0.002013 -0.001059 10.765868\nSr Ca Ti Mn O\n4 28 12 20 96\ndirect\n0.012931 0.124758 0.498116 Sr\n0.486450 0.375064 0.002129 Sr\n0.235992 0.375741 0.248387 Sr\n0.269256 0.124465 0.253296 Sr\n0.017939 0.124786 0.995152 Ca\n0.022706 0.625163 0.497224 Ca\n0.018654 0.625250 0.995101 Ca\n0.524149 0.124811 0.495799 Ca\n0.524977 0.124932 0.994913 Ca\n0.524073 0.625187 0.495646 Ca\n0.524079 0.625133 0.995267 Ca\n0.480486 0.376610 0.506906 Ca\n0.480869 0.875241 0.004346 Ca\n0.479810 0.873309 0.505939 Ca\n0.976094 0.376271 0.002304 Ca\n0.975497 0.376089 0.505356 Ca\n0.975615 0.873699 0.002493 Ca\n0.976123 0.873874 0.505018 Ca\n0.228876 0.377267 0.743343 Ca\n0.230758 0.874317 0.247410 Ca\n0.229087 0.872722 0.744342 Ca\n0.727452 0.374745 0.247078 Ca\n0.726678 0.375157 0.744419 Ca\n0.726315 0.875164 0.246076 Ca\n0.726367 0.874839 0.744772 Ca\n0.275384 0.124621 0.754693 Ca\n0.274607 0.625338 0.255405 Ca\n0.273398 0.625381 0.751707 Ca\n0.766690 0.124880 0.254142 Ca\n0.768426 0.125058 0.755300 Ca\n0.767909 0.625203 0.254427 Ca\n0.773044 0.624954 0.755659 Ca\n0.997233 0.998124 0.249508 Ti\n0.998686 0.998344 0.751831 Ti\n0.997082 0.500522 0.250650 Ti\n0.251403 0.998803 0.998383 Ti\n0.252304 0.997748 0.502819 Ti\n0.249162 0.501526 0.998017 Ti\n0.249888 0.249684 0.997191 Ti\n0.251710 0.251493 0.504247 Ti\n0.250666 0.750012 0.999295 Ti\n0.995841 0.251230 0.249901 Ti\n0.998317 0.251546 0.751486 Ti\n0.998744 0.750101 0.250363 Ti\n0.000455 0.501775 0.749453 Mn\n0.502734 0.999390 0.252028 Mn\n0.502240 0.999772 0.752002 Mn\n0.502196 0.501560 0.252398 Mn\n0.501443 0.501754 0.748272 Mn\n0.251618 0.502374 0.500709 Mn\n0.748343 0.999228 0.001555 Mn\n0.746741 0.998488 0.501427 Mn\n0.749909 0.500362 0.000577 Mn\n0.749905 0.501094 0.502566 Mn\n0.252196 0.748536 0.498956 Mn\n0.749745 0.249545 0.001964 Mn\n0.746613 0.251123 0.501643 Mn\n0.748479 0.750899 0.000141 Mn\n0.750021 0.749275 0.502355 Mn\n0.000822 0.748455 0.749613 Mn\n0.503881 0.248444 0.252435 Mn\n0.501784 0.249126 0.750196 Mn\n0.500805 0.750692 0.251792 Mn\n0.501857 0.749231 0.750050 Mn\n0.104649 0.267386 0.103767 O\n0.106077 0.269847 0.607513 O\n0.106425 0.770158 0.105543 O\n0.104311 0.770017 0.602636 O\n0.609084 0.266257 0.107483 O\n0.602906 0.269798 0.601454 O\n0.602850 0.770342 0.102504 O\n0.604031 0.770291 0.603189 O\n0.398338 0.233910 0.393885 O\n0.397162 0.229496 0.890137 O\n0.397330 0.728423 0.397403 O\n0.396497 0.730344 0.892283 O\n0.885540 0.235257 0.391854 O\n0.891838 0.232581 0.897957 O\n0.891744 0.730618 0.397210 O\n0.896228 0.729560 0.897328 O\n0.139903 0.236290 0.360077 O\n0.143611 0.231537 0.852930 O\n0.146631 0.729989 0.356173 O\n0.142932 0.729635 0.852669 O\n0.646790 0.229543 0.353940 O\n0.646429 0.230151 0.853214 O\n0.646251 0.729557 0.353026 O\n0.646792 0.729212 0.852508 O\n0.362693 0.263246 0.141295 O\n0.357968 0.267888 0.648580 O\n0.357363 0.769255 0.146885 O\n0.354769 0.769967 0.646793 O\n0.852766 0.269690 0.141668 O\n0.853180 0.268516 0.642163 O\n0.852830 0.769667 0.143215 O\n0.853761 0.770962 0.647303 O\n0.361004 0.487682 0.142671 O\n0.354649 0.481265 0.647173 O\n0.359211 0.980014 0.145537 O\n0.357956 0.980633 0.648311 O\n0.853391 0.480755 0.142921 O\n0.853848 0.479068 0.647317 O\n0.852010 0.979914 0.142000 O\n0.853143 0.981427 0.642103 O\n0.141161 0.012785 0.358716 O\n0.143690 0.017551 0.853572 O\n0.145323 0.520934 0.357878 O\n0.142765 0.521165 0.851979 O\n0.646712 0.020057 0.352768 O\n0.647113 0.020495 0.852435 O\n0.646534 0.520855 0.354216 O\n0.646016 0.520126 0.853327 O\n0.399050 0.016640 0.394612 O\n0.398436 0.019309 0.892910 O\n0.396678 0.520958 0.397068 O\n0.395160 0.520807 0.889553 O\n0.886006 0.014046 0.391669 O\n0.891701 0.017280 0.898075 O\n0.891285 0.520041 0.397344 O\n0.896212 0.520535 0.897283 O\n0.104774 0.482198 0.104445 O\n0.103720 0.480342 0.603202 O\n0.106210 0.980383 0.104799 O\n0.106826 0.979602 0.606956 O\n0.608592 0.484496 0.107920 O\n0.604488 0.480635 0.602138 O\n0.603339 0.979002 0.102180 O\n0.602495 0.979272 0.602437 O\n0.001795 0.376451 0.285338 O\n0.008318 0.378163 0.785962 O\n0.007723 0.873584 0.285469 O\n0.008451 0.871794 0.786099 O\n0.510272 0.375423 0.288915 O\n0.511569 0.375408 0.779889 O\n0.511878 0.874708 0.291316 O\n0.511245 0.874616 0.790567 O\n0.498379 0.123753 0.211112 O\n0.490994 0.124600 0.709905 O\n0.490062 0.626345 0.211812 O\n0.490342 0.625362 0.708879 O\n0.991538 0.124645 0.216088 O\n0.989560 0.124897 0.723907 O\n0.991580 0.625324 0.214108 O\n0.987690 0.625008 0.708969 O\n0.239931 0.124169 0.025783 O\n0.247460 0.124734 0.534605 O\n0.239793 0.625909 0.035133 O\n0.240158 0.625281 0.540409 O\n0.739845 0.124271 0.040298 O\n0.740123 0.124857 0.540386 O\n0.740653 0.625726 0.039411 O\n0.738187 0.625171 0.541446 O\n0.260109 0.378453 0.474533 O\n0.253692 0.375434 0.964057 O\n0.260142 0.871342 0.464093 O\n0.259402 0.874593 0.962299 O\n0.759399 0.376056 0.461664 O\n0.757968 0.375234 0.960637 O\n0.759578 0.873932 0.461236 O\n0.759447 0.874775 0.959615 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.326079113646794,
"density_atomic": 0.08903384877524499,
"volume": 1797.069341615236,
"volume_molar": 6.763877831679673,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O96",
"formula_reduced": "SrCa7Ti3Mn5O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -1277.1640192,
"energy_per_atom": -7.98227512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1177.8520192,
"band_gap": 0.5068000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.035000Z",
"spacegroup": 1
},
{
"id": "mp-1197937",
"created_at": "2022-09-04T14:39:09.535488Z",
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:57.055000Z",
"spacegroup": 228
},
{
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{
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},
{
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}