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{
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"results": [
{
"id": "mp-1233991",
"created_at": "2022-09-04T14:40:20.455072Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.462524 -0.130398 -0.077612\n4.151129 7.529079 -0.068589\n4.162704 2.450410 7.145068\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.744936 0.140675 0.360242 Mg\n0.152889 0.152413 0.143533 Fe\n0.341760 0.363301 0.348184 Fe\n0.643699 0.637573 0.646414 Fe\n0.015609 0.002937 0.996002 Ni\n0.489198 0.511819 0.502340 Ni\n0.858277 0.852344 0.862833 Sb\n0.043460 0.740311 0.460843 P\n0.458016 0.039243 0.750841 P\n0.745696 0.454674 0.045683 P\n0.254608 0.548024 0.942865 P\n0.561121 0.946758 0.256723 P\n0.931357 0.249118 0.546763 P\n0.104165 0.296526 0.490372 O\n0.321773 0.517945 0.091207 O\n0.017242 0.916252 0.283146 O\n0.562775 0.090340 0.313389 O\n0.997350 0.813754 0.619593 O\n0.246696 0.607097 0.433321 O\n0.260759 0.060400 0.896798 O\n0.478041 0.223138 0.584027 O\n0.172889 0.407725 0.977887 O\n0.601771 0.429701 0.247439 O\n0.093195 0.754214 0.928600 O\n0.395760 0.007619 0.196604 O\n0.603706 0.995350 0.843298 O\n0.896856 0.254947 0.068269 O\n0.401845 0.577216 0.743510 O\n0.814778 0.609946 0.015658 O\n0.578531 0.749382 0.404609 O\n0.760861 0.927330 0.088715 O\n0.737515 0.403558 0.579066 O\n0.935023 0.178634 0.410821 O\n0.522286 0.882665 0.677715 O\n0.928464 0.087688 0.747831 O\n0.677821 0.505006 0.890627 O\n0.899272 0.650318 0.518297 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.595471158674168,
"density_atomic": 0.08004876616403515,
"volume": 462.21824236715855,
"volume_molar": 7.523090046958985,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -278.84030649,
"energy_per_atom": -7.536224499729729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.50230649,
"band_gap": 1.5238999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.663000Z",
"spacegroup": 1
},
{
"id": "mp-1247811",
"created_at": "2022-09-04T14:41:30.415721Z",
"structure_string": "B4 H48 Pd2 C16 S8 F16\n1.0\n11.527755 0.808368 -0.786558\n0.857630 11.160398 -0.323628\n0.935018 -0.302822 11.477808\nB H Pd C S F\n4 48 2 16 8 16\ndirect\n0.204818 0.781866 0.808968 B\n0.347274 0.483845 0.652220 B\n0.726059 0.578779 0.197045 B\n0.678743 0.005098 0.197428 B\n0.206679 0.605088 0.142848 H\n0.909777 0.293302 0.135710 H\n0.142800 0.515126 0.344864 H\n0.073229 0.636686 0.064405 H\n0.029784 0.329643 0.470350 H\n0.172476 0.957305 0.642501 H\n0.251733 0.460773 0.660775 H\n0.464447 0.054807 0.005792 H\n0.379012 0.735776 0.975424 H\n0.281721 0.087195 0.676824 H\n0.557095 0.526387 0.830925 H\n0.364035 0.875265 0.064213 H\n0.515113 0.108591 0.518762 H\n0.402150 0.274086 0.036420 H\n0.555430 0.201101 0.880459 H\n0.376073 0.206771 0.270224 H\n0.210458 0.587788 0.986262 H\n0.397857 0.957097 0.405075 H\n0.574476 0.121334 0.536462 H\n0.795656 0.610564 0.134922 H\n0.675374 0.905043 0.700637 H\n0.372123 0.732245 0.130882 H\n0.611913 0.771271 0.913471 H\n0.420059 0.893808 0.422870 H\n0.558010 0.149845 0.724015 H\n0.548206 0.405331 0.286215 H\n0.700729 0.007633 0.420902 H\n0.449313 0.245755 0.074845 H\n0.486903 0.993039 0.979382 H\n0.580324 0.654929 0.276165 H\n0.951067 0.065964 0.330434 H\n0.952673 0.803271 0.648856 H\n0.946792 0.205278 0.047858 H\n0.060377 0.308634 0.706259 H\n0.036250 0.697068 0.850832 H\n0.628973 0.752543 0.973201 H\n0.940807 0.288046 0.819445 H\n0.750286 0.462844 0.471470 H\n0.760616 0.026027 0.418833 H\n0.285039 0.701844 0.813077 H\n0.674098 0.359637 0.919320 H\n0.372414 0.985882 0.787916 H\n0.523446 0.464195 0.020673 H\n0.795544 0.354431 0.329421 H\n0.780752 0.980302 0.175926 H\n0.172479 0.812804 0.714058 H\n0.976848 0.895057 0.252059 H\n0.009619 0.268773 0.464719 H\n0.966563 0.055795 0.037612 Pd\n0.474187 0.523334 0.488207 Pd\n0.167527 0.639056 0.062365 C\n0.010963 0.042658 0.191958 C\n0.455610 0.515358 0.675707 C\n0.338904 0.449924 0.399787 C\n0.341994 0.783525 0.055444 C\n0.134476 0.835575 0.915298 C\n0.350171 0.184617 0.358166 C\n0.549324 0.544107 0.738766 C\n0.589831 0.470548 0.338856 C\n0.769973 0.892538 0.712772 C\n0.955833 0.959849 0.834843 C\n0.591643 0.205127 0.792882 C\n0.630812 0.603792 0.685569 C\n0.634298 0.564198 0.271240 C\n0.026337 0.911402 0.922544 C\n0.012988 0.330756 0.788369 C\n0.185514 0.795705 0.058001 S\n0.320873 0.296477 0.450489 S\n0.210554 0.560464 0.426835 S\n0.687331 0.292724 0.766030 S\n0.621868 0.643338 0.545803 S\n0.705257 0.372785 0.410375 S\n0.806741 0.957077 0.838489 S\n0.847349 0.820645 0.598125 S\n0.201082 0.019288 0.601239 F\n0.072712 0.381930 0.873131 F\n0.987292 0.648473 0.809784 F\n0.119769 0.064384 0.212400 F\n0.357865 0.435355 0.278173 F\n0.335428 0.112121 0.734734 F\n0.389022 0.902766 0.809322 F\n0.445738 0.509595 0.020751 F\n0.651931 0.390321 0.002228 F\n0.626897 0.119897 0.203012 F\n0.612179 0.919210 0.210634 F\n0.720287 0.635513 0.749852 F\n0.999168 0.979415 0.723749 F\n0.889124 0.363516 0.190697 F\n0.974987 0.811078 0.266250 F\n0.927275 0.094538 0.411090 F\n",
"nsites": 94,
"nelements": 6,
"elements": [
"B",
"H",
"Pd",
"C",
"S",
"F"
],
"chemical_system": "B-C-F-H-Pd-S",
"density": 1.1895014139588966,
"density_atomic": 0.06369641711231368,
"volume": 1475.750195403504,
"volume_molar": 9.454441918422773,
"formula_full": "B4 H48 Pd2 C16 S8 F16",
"formula_reduced": "B2H24PdC8(SF2)4",
"formula_anonymous": "AB2C4D8E8F24",
"energy": -446.78434086,
"energy_per_atom": -4.753024902765957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.36834086,
"band_gap": 0.4173,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.415000Z",
"spacegroup": 1
},
{
"id": "mp-1196129",
"created_at": "2022-09-04T14:41:20.344063Z",
"structure_string": "Na4 Fe6 P4 H4 C16 O36\n1.0\n5.809031 0.000000 -0.720038\n0.000000 10.527704 0.000000\n-0.013432 0.000000 15.149098\nNa Fe P H C O\n4 6 4 4 16 36\ndirect\n0.627891 0.249163 0.325068 Na\n0.127891 0.250837 0.825068 Na\n0.372109 0.750837 0.674932 Na\n0.872109 0.749163 0.174932 Na\n0.088463 0.055936 0.257449 Fe\n0.588463 0.444064 0.757449 Fe\n0.911537 0.944064 0.742551 Fe\n0.411537 0.555936 0.242551 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.924675 0.186436 0.047069 P\n0.424675 0.313564 0.547069 P\n0.075325 0.813564 0.952931 P\n0.575325 0.686436 0.452931 P\n0.951542 0.059100 0.929616 H\n0.451542 0.440900 0.429616 H\n0.048458 0.940900 0.070384 H\n0.548458 0.559100 0.570384 H\n0.623888 0.169887 0.051666 C\n0.123888 0.330113 0.551666 C\n0.376112 0.830113 0.948334 C\n0.876112 0.669887 0.448334 C\n0.411132 0.848089 0.237418 C\n0.911132 0.651911 0.737418 C\n0.588868 0.151911 0.762582 C\n0.088868 0.348089 0.262582 C\n0.561698 0.969492 0.245587 C\n0.061698 0.530508 0.745587 C\n0.438302 0.030507 0.754413 C\n0.938302 0.469492 0.254413 C\n0.977764 0.030682 0.452904 C\n0.477764 0.469318 0.952904 C\n0.022236 0.969318 0.547096 C\n0.522236 0.530682 0.047096 C\n0.987939 0.324571 0.061109 O\n0.487939 0.175429 0.561109 O\n0.012061 0.675429 0.938891 O\n0.512061 0.824571 0.438891 O\n0.047888 0.088413 0.110835 O\n0.547888 0.411587 0.610835 O\n0.952112 0.911587 0.889165 O\n0.452112 0.588413 0.389165 O\n0.970492 0.151411 0.948025 O\n0.470492 0.348589 0.448025 O\n0.029508 0.848589 0.051975 O\n0.529508 0.651411 0.551975 O\n0.199650 0.863489 0.242260 O\n0.699650 0.636511 0.742260 O\n0.800350 0.136511 0.757740 O\n0.300350 0.363489 0.257740 O\n0.509944 0.742919 0.225991 O\n0.009944 0.757081 0.725991 O\n0.490056 0.257081 0.774009 O\n0.990056 0.242919 0.274009 O\n0.772177 0.956698 0.237692 O\n0.272177 0.543302 0.737692 O\n0.227823 0.043302 0.762308 O\n0.727823 0.456698 0.262308 O\n0.456868 0.071355 0.259890 O\n0.956868 0.428645 0.759890 O\n0.543132 0.928645 0.740110 O\n0.043132 0.571355 0.240110 O\n0.775526 0.067053 0.425941 O\n0.275526 0.432947 0.925941 O\n0.224474 0.932947 0.574059 O\n0.724474 0.567053 0.074059 O\n0.151023 0.038902 0.409665 O\n0.651023 0.461098 0.909665 O\n0.848977 0.961098 0.590335 O\n0.348977 0.538902 0.090335 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Na",
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-Na-O-P",
"density": 2.3717404740394756,
"density_atomic": 0.07556516545728577,
"volume": 926.3527655420598,
"volume_molar": 7.969466782156516,
"formula_full": "Na4 Fe6 P4 H4 C16 O36",
"formula_reduced": "Na2Fe3P2H2(C4O9)2",
"formula_anonymous": "A2B2C2D3E8F18",
"energy": -511.58086920000005,
"energy_per_atom": -7.308298131428572,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -473.3128692,
"band_gap": 0.2988,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 35.9995798,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.040000Z",
"spacegroup": 14
},
{
"id": "mp-754568",
"created_at": "2022-09-04T14:41:31.334939Z",
"structure_string": "Na5 Li1 Mn2 P2 C2 O14\n1.0\n8.987375 -0.000582 0.129369\n-0.000449 6.855514 0.000294\n0.059522 0.000219 5.194387\nNa Li Mn P C O\n5 1 2 2 2 14\ndirect\n0.253739 0.003978 0.253372 Na\n0.253737 0.495986 0.253396 Na\n0.741457 0.502450 0.740725 Na\n0.741449 0.997554 0.740779 Na\n0.913264 0.749999 0.233756 Na\n0.107167 0.249989 0.765962 Li\n0.356554 0.749735 0.776751 Mn\n0.633034 0.250316 0.219065 Mn\n0.406386 0.249961 0.711276 P\n0.585502 0.750061 0.282575 P\n0.059157 0.749962 0.728744 C\n0.951267 0.250012 0.281198 C\n0.082244 0.249972 0.381558 O\n0.116368 0.749924 0.956393 O\n0.148838 0.749949 0.527011 O\n0.311507 0.069745 0.796128 O\n0.311543 0.430170 0.796075 O\n0.426041 0.250061 0.411606 O\n0.427870 0.749930 0.167933 O\n0.564126 0.250078 0.827915 O\n0.567482 0.749949 0.583361 O\n0.677590 0.567420 0.196919 O\n0.677603 0.932729 0.196875 O\n0.833971 0.250052 0.436261 O\n0.935714 0.250023 0.032957 O\n0.916390 0.749994 0.701412 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.811212025183829,
"density_atomic": 0.08125270037492824,
"volume": 319.989365030663,
"volume_molar": 7.411619222760287,
"formula_full": "Na5 Li1 Mn2 P2 C2 O14",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -187.10740055,
"energy_per_atom": -7.196438482692307,
"energy_above_hull": null,
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"energy_uncorrected": -174.15340055,
"band_gap": 3.3952,
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"is_magnetic": true,
"total_magnetization": 10.0022204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.409000Z",
"spacegroup": 6
},
{
"id": "mp-1205257",
"created_at": "2022-09-04T14:41:29.404956Z",
"structure_string": "Cd8 Si24 P8 H216 C72 I16\n1.0\n15.867575 0.000000 0.000000\n0.000000 16.694187 0.000000\n0.000000 0.000000 19.045762\nCd Si P H C I\n8 24 8 216 72 16\ndirect\n0.309011 0.778552 0.329406 Cd\n0.190989 0.221448 0.829406 Cd\n0.809011 0.721448 0.670594 Cd\n0.690989 0.278552 0.170594 Cd\n0.130390 0.743345 0.171425 Cd\n0.369610 0.256655 0.671425 Cd\n0.630390 0.756655 0.828575 Cd\n0.869610 0.243345 0.328575 Cd\n0.547058 0.782703 0.396722 Si\n0.952942 0.217297 0.896722 Si\n0.047058 0.717297 0.603278 Si\n0.452942 0.282703 0.103278 Si\n0.500428 0.667262 0.231935 Si\n0.999572 0.332738 0.731935 Si\n0.000428 0.832738 0.768065 Si\n0.499572 0.167262 0.268065 Si\n0.427535 0.587651 0.408466 Si\n0.072465 0.412349 0.908466 Si\n0.927535 0.912349 0.591534 Si\n0.572465 0.087651 0.091534 Si\n0.997948 0.919322 0.090055 Si\n0.502052 0.080678 0.590055 Si\n0.497948 0.580678 0.909945 Si\n0.002052 0.419322 0.409945 Si\n0.929910 0.838896 0.268644 Si\n0.570090 0.161104 0.768644 Si\n0.429910 0.661104 0.731356 Si\n0.070090 0.338896 0.231356 Si\n0.892089 0.715542 0.106136 Si\n0.607911 0.284458 0.606136 Si\n0.392089 0.784458 0.893864 Si\n0.107911 0.215542 0.393864 Si\n0.450710 0.700774 0.341376 P\n0.049290 0.299226 0.841376 P\n0.950710 0.799226 0.658624 P\n0.549290 0.200774 0.158624 P\n0.981672 0.806954 0.159213 P\n0.518328 0.193046 0.659213 P\n0.481672 0.693046 0.840787 P\n0.018328 0.306954 0.340787 P\n0.458932 0.807846 0.502460 H\n0.041068 0.192154 0.002460 H\n0.958932 0.692154 0.497540 H\n0.541068 0.307846 0.997540 H\n0.568118 0.825522 0.518418 H\n0.931882 0.174478 0.018418 H\n0.068118 0.674478 0.481582 H\n0.431882 0.325522 0.981582 H\n0.529807 0.726078 0.518110 H\n0.970193 0.273922 0.018110 H\n0.029807 0.773922 0.481890 H\n0.470193 0.226078 0.981890 H\n0.670004 0.687634 0.403312 H\n0.829996 0.312366 0.903312 H\n0.170004 0.812366 0.596688 H\n0.329996 0.187634 0.096688 H\n0.700945 0.789450 0.407892 H\n0.799055 0.210550 0.907892 H\n0.200945 0.710550 0.592108 H\n0.299055 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{
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"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.161478 0.061976 -4.560640\n0.004231 12.908353 -0.165630\n0.302901 -0.176314 14.042970\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.276667 0.820902 0.001865 K\n0.780806 0.359505 0.485431 K\n0.734011 0.170075 0.010011 K\n0.248011 0.689026 0.483240 K\n0.367938 0.166800 0.530455 Mg\n0.475817 0.921279 0.758864 Zn\n0.540345 0.435854 0.769142 Zn\n0.511589 0.064273 0.239621 Zn\n0.476160 0.577321 0.238580 Zn\n0.832747 0.266608 0.817020 H\n0.170787 0.764895 0.702194 H\n0.179746 0.733411 0.199839 H\n0.727342 0.238063 0.262952 H\n0.988459 0.343389 0.936017 H\n0.021348 0.840476 0.584852 H\n0.027377 0.660841 0.074780 H\n0.924828 0.178599 0.390350 H\n0.937085 0.167218 0.709666 H\n0.080588 0.636229 0.782506 H\n0.063073 0.854287 0.273954 H\n0.922903 0.349887 0.220585 H\n0.806608 0.093970 0.738116 H\n0.364791 0.650116 0.844368 H\n0.343992 0.859970 0.331057 H\n0.634346 0.371624 0.138122 H\n0.356255 0.433621 0.552609 Br\n0.720681 0.883894 0.974892 Br\n0.711645 0.613592 0.458754 Br\n0.279479 0.086347 0.018105 Br\n0.250500 0.391581 0.802506 Br\n0.707431 0.902016 0.684502 Br\n0.724355 0.601288 0.176453 Br\n0.231304 0.077111 0.286467 Br\n0.274904 0.090045 0.714329 Br\n0.741080 0.603383 0.852566 Br\n0.740499 0.900262 0.322445 Br\n0.269443 0.409241 0.174165 Br\n0.188531 0.810556 0.650919 O\n0.817587 0.317107 0.866712 O\n0.733545 0.194925 0.323323 O\n0.196048 0.688673 0.145155 O\n0.208611 0.689098 0.810701 O\n0.793447 0.165279 0.709832 O\n0.758091 0.314935 0.171644 O\n0.211051 0.810347 0.305847 O\n",
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"formula_full": "Na4 Sn4 P4 H4 O16 F4",
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{
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"id": "mp-1194719",
"created_at": "2022-09-04T14:41:31.147323Z",
"structure_string": "Cs2 Na4 Fe6 P8 Cl2 O28\n1.0\n2.648375 10.588129 0.000000\n-2.648375 10.588129 0.000000\n0.000000 6.647039 12.267800\nCs Na Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.248781 0.309024 0.150755 Na\n0.690976 0.751219 0.349245 Na\n0.751219 0.690976 0.849245 Na\n0.309024 0.248781 0.650755 Na\n0.666734 0.642973 0.156251 Fe\n0.357027 0.333266 0.343749 Fe\n0.333266 0.357027 0.843749 Fe\n0.642973 0.666734 0.656251 Fe\n0.937371 0.062629 0.250000 Fe\n0.062629 0.937371 0.750000 Fe\n0.179821 0.136984 0.006789 P\n0.863016 0.820179 0.493211 P\n0.820179 0.863016 0.993211 P\n0.136984 0.179821 0.506789 P\n0.869743 0.890668 0.175091 P\n0.109332 0.130257 0.324909 P\n0.130257 0.109332 0.824909 P\n0.890668 0.869743 0.675091 P\n0.461914 0.538086 0.250000 Cl\n0.538086 0.461914 0.750000 Cl\n0.951701 0.964683 0.152214 O\n0.035317 0.048299 0.347786 O\n0.048299 0.035317 0.847786 O\n0.964683 0.951701 0.652214 O\n0.078265 0.138311 0.948095 O\n0.861689 0.921735 0.551905 O\n0.921735 0.861689 0.051905 O\n0.138311 0.078265 0.448095 O\n0.889063 0.424356 0.285022 O\n0.575644 0.110937 0.214978 O\n0.110937 0.575644 0.714978 O\n0.424356 0.889063 0.785022 O\n0.985979 0.252768 0.112498 O\n0.747232 0.014021 0.387502 O\n0.014021 0.747232 0.887502 O\n0.252768 0.985979 0.612498 O\n0.464150 0.848788 0.026631 O\n0.151212 0.535850 0.473369 O\n0.535850 0.151212 0.973369 O\n0.848788 0.464150 0.526631 O\n0.042412 0.624965 0.245317 O\n0.375035 0.957588 0.254683 O\n0.957588 0.375035 0.754683 O\n0.624965 0.042412 0.745317 O\n0.847269 0.688099 0.073095 O\n0.311901 0.152731 0.426905 O\n0.152731 0.311901 0.926905 O\n0.688099 0.847269 0.573095 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Cs",
"Na",
"Fe",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-Fe-Na-O-P",
"density": 3.5226017507029,
"density_atomic": 0.07267325593757483,
"volume": 688.0110070057849,
"volume_molar": 8.286598257236367,
"formula_full": "Cs2 Na4 Fe6 P8 Cl2 O28",
"formula_reduced": "CsNa2Fe3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -365.41587624,
"energy_per_atom": -7.3083175248,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.41587624,
"band_gap": 3.3634,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.775000Z",
"spacegroup": 15
}
]
}