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{
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"results": [
{
"id": "mp-573119",
"created_at": "2022-09-04T14:41:32.361451Z",
"structure_string": "Bi4 Rh4 O12\n1.0\n5.440072 0.000000 0.000000\n0.000000 5.921280 0.000000\n0.000000 0.000000 7.812214\nBi Rh O\n4 4 12\ndirect\n0.017390 0.933323 0.750000 Bi\n0.482610 0.433323 0.750000 Bi\n0.982610 0.066677 0.250000 Bi\n0.517390 0.566677 0.250000 Bi\n0.000000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.674310 0.312630 0.046687 O\n0.674310 0.312630 0.453313 O\n0.325690 0.687370 0.953313 O\n0.879414 0.546112 0.750000 O\n0.825690 0.812630 0.046687 O\n0.825690 0.812630 0.453313 O\n0.379414 0.953888 0.250000 O\n0.620586 0.046112 0.750000 O\n0.325690 0.687370 0.546687 O\n0.174310 0.187370 0.953313 O\n0.174310 0.187370 0.546687 O\n0.120586 0.453888 0.250000 O\n",
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"elements": [
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"density": 9.498988703250447,
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"formula_full": "Bi4 Rh4 O12",
"formula_reduced": "BiRhO3",
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"spacegroup": 62
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{
"id": "mp-21221",
"created_at": "2022-09-04T14:41:51.176898Z",
"structure_string": "Pr1 Fe2 Ge2\n1.0\n-2.026992 2.026992 5.412829\n2.026992 -2.026992 5.412829\n2.026992 2.026992 -5.412829\nPr Fe Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.622462 0.622462 0.000000 Ge\n0.377538 0.377538 0.000000 Ge\n",
"nsites": 5,
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"Fe",
"Ge"
],
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"density": 7.426946128732558,
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"volume": 88.95868774326918,
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"formula_full": "Pr1 Fe2 Ge2",
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"formula_anonymous": "AB2C2",
"energy": -33.09418807,
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"updated_at": "2021-11-28T01:35:30.933000Z",
"spacegroup": 139
},
{
"id": "mp-763490",
"created_at": "2022-09-04T14:41:32.371166Z",
"structure_string": "Li4 Ti3 Nb3 Cr2 O16\n1.0\n2.982726 5.211534 0.000000\n-2.982726 5.211534 0.000000\n0.000000 0.102827 9.938898\nLi Ti Nb Cr O\n4 3 3 2 16\ndirect\n0.665860 0.665860 0.899687 Li\n0.011480 0.011480 0.993381 Li\n0.006249 0.006249 0.496985 Li\n0.331043 0.331043 0.391101 Li\n0.831240 0.338138 0.216664 Ti\n0.338138 0.831240 0.216664 Ti\n0.164981 0.164981 0.718303 Ti\n0.833612 0.833612 0.211389 Nb\n0.640587 0.187420 0.709827 Nb\n0.187420 0.640587 0.709827 Nb\n0.669368 0.669368 0.483702 Cr\n0.332260 0.332260 0.989365 Cr\n0.832546 0.330592 0.602287 O\n0.521350 0.521350 0.334861 O\n0.664797 0.664797 0.104522 O\n0.005768 0.005768 0.316350 O\n0.000711 0.000711 0.812273 O\n0.330592 0.832546 0.602287 O\n0.960863 0.517980 0.338767 O\n0.517980 0.960863 0.338767 O\n0.163133 0.163133 0.107280 O\n0.836765 0.836765 0.595807 O\n0.477521 0.034254 0.834217 O\n0.034254 0.477521 0.834217 O\n0.312546 0.312546 0.588167 O\n0.678395 0.165694 0.103770 O\n0.483286 0.483286 0.853692 O\n0.165694 0.678395 0.103770 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cr-Li-Nb-O-Ti",
"density": 4.353341470354769,
"density_atomic": 0.09061724758094444,
"volume": 308.99194962845036,
"volume_molar": 6.64568933703342,
"formula_full": "Li4 Ti3 Nb3 Cr2 O16",
"formula_reduced": "Li4Ti3Nb3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -238.73994975000005,
"energy_per_atom": -8.526426776785716,
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"band_gap": 0.0,
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"total_magnetization": 7.4807553,
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"updated_at": "2021-11-28T01:35:23.787000Z",
"spacegroup": 8
},
{
"id": "mp-779095",
"created_at": "2022-09-04T14:41:32.401297Z",
"structure_string": "Mn6 O2 F10\n1.0\n5.856341 0.000000 0.000000\n1.950593 5.540494 0.000000\n2.372421 1.653380 7.163577\nMn O F\n6 2 10\ndirect\n0.000000 0.000000 0.000000 Mn\n0.369038 0.304185 0.161592 Mn\n0.000000 0.000000 0.500000 Mn\n0.327346 0.318855 0.674999 Mn\n0.672654 0.681145 0.325001 Mn\n0.630962 0.695815 0.838408 Mn\n0.670684 0.017027 0.157891 O\n0.329316 0.982973 0.842109 O\n0.058446 0.619180 0.161828 F\n0.698628 0.318456 0.492069 F\n0.758900 0.772304 0.539400 F\n0.107469 0.093653 0.199421 F\n0.432808 0.433820 0.866000 F\n0.567192 0.566180 0.134000 F\n0.892531 0.906347 0.800579 F\n0.241100 0.227696 0.460600 F\n0.301372 0.681544 0.507931 F\n0.941554 0.380820 0.838172 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.940735778400809,
"density_atomic": 0.07744042471186192,
"volume": 232.4367417530815,
"volume_molar": 7.7764820924045885,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
"energy": -133.15360608,
"energy_per_atom": -7.39742256,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:08.253000Z",
"spacegroup": 2
},
{
"id": "mp-765442",
"created_at": "2022-09-04T14:41:32.431770Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n7.267913 0.000006 -0.000019\n0.000006 7.267846 0.000011\n-0.000019 0.000011 7.267922\nLi Mn P O\n4 4 4 16\ndirect\n0.202613 0.702614 0.797387 Li\n0.297390 0.297391 0.297390 Li\n0.702611 0.797390 0.202613 Li\n0.797389 0.202613 0.702613 Li\n0.256394 0.743599 0.243578 Mn\n0.243598 0.256399 0.743598 Mn\n0.756383 0.756373 0.756395 Mn\n0.743601 0.243585 0.256406 Mn\n0.028806 0.028809 0.028807 P\n0.971194 0.528812 0.471190 P\n0.471193 0.971192 0.528809 P\n0.528810 0.471194 0.971196 P\n0.978803 0.602808 0.674055 O\n0.149036 0.149036 0.149035 O\n0.174059 0.521205 0.397195 O\n0.102801 0.825941 0.021195 O\n0.397197 0.174061 0.521201 O\n0.325946 0.478805 0.897195 O\n0.350968 0.850966 0.649040 O\n0.521205 0.397194 0.174060 O\n0.478797 0.897192 0.325944 O\n0.649040 0.350969 0.850968 O\n0.674058 0.978800 0.602805 O\n0.602805 0.674061 0.978808 O\n0.897200 0.325945 0.478801 O\n0.825944 0.021199 0.102806 O\n0.850964 0.649042 0.350965 O\n0.021195 0.102807 0.825944 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.713745052125741,
"density_atomic": 0.07293438701381037,
"volume": 383.90670226237876,
"volume_molar": 8.256929284755198,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -216.06296,
"energy_per_atom": -7.716534285714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:21.272000Z",
"spacegroup": 198
},
{
"id": "mp-1185805",
"created_at": "2022-09-04T14:41:32.452611Z",
"structure_string": "Mg5 Hg1\n1.0\n1.631832 -8.081455 0.000000\n1.631832 8.081455 0.000000\n0.000000 0.000000 5.047677\nMg Hg\n5 1\ndirect\n0.000217 0.999783 0.500000 Mg\n0.670521 0.329479 0.500000 Mg\n0.334648 0.665352 0.500000 Mg\n0.556386 0.443614 0.000000 Mg\n0.883394 0.116606 0.000000 Mg\n0.221504 0.778496 0.000000 Hg\n",
"nsites": 6,
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"elements": [
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"Hg"
],
"chemical_system": "Hg-Mg",
"density": 4.017662856355864,
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"volume": 133.13325696099216,
"volume_molar": 13.36245355427241,
"formula_full": "Mg5 Hg1",
"formula_reduced": "Mg5Hg",
"formula_anonymous": "AB5",
"energy": -8.81720424,
"energy_per_atom": -1.46953404,
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"updated_at": "2021-11-28T01:35:27.251000Z",
"spacegroup": 38
},
{
"id": "mp-1228435",
"created_at": "2022-09-04T14:41:32.467044Z",
"structure_string": "Ba6 Bi4 Pb2 O18\n1.0\n3.096731 5.375562 0.000000\n-3.096731 5.375562 0.000000\n0.000000 0.118685 15.241222\nBa Bi Pb O\n6 4 2 18\ndirect\n0.666979 0.666979 0.916203 Ba\n0.000330 0.000330 0.251221 Ba\n0.333581 0.333581 0.583460 Ba\n0.999670 0.999670 0.748779 Ba\n0.333021 0.333021 0.083797 Ba\n0.666419 0.666419 0.416540 Ba\n0.666853 0.666853 0.167445 Bi\n0.000000 0.000000 0.500000 Bi\n0.333147 0.333147 0.832555 Bi\n0.000000 0.000000 0.000000 Bi\n0.333443 0.333443 0.333717 Pb\n0.666557 0.666557 0.666283 Pb\n0.518462 0.518462 0.769229 O\n0.851166 0.851166 0.102580 O\n0.184637 0.184637 0.435595 O\n0.148834 0.148834 0.897420 O\n0.481538 0.481538 0.230771 O\n0.815363 0.815363 0.564405 O\n0.480069 0.979561 0.259624 O\n0.814144 0.312177 0.592790 O\n0.147886 0.644934 0.925827 O\n0.355066 0.852114 0.074173 O\n0.687823 0.185856 0.407210 O\n0.020439 0.519931 0.740376 O\n0.979561 0.480069 0.259624 O\n0.312177 0.814144 0.592790 O\n0.644934 0.147886 0.925827 O\n0.852114 0.355066 0.074173 O\n0.185856 0.687823 0.407210 O\n0.519931 0.020439 0.740376 O\n",
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],
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"volume": 507.4311704490429,
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"formula_full": "Ba6 Bi4 Pb2 O18",
"formula_reduced": "Ba3Bi2PbO9",
"formula_anonymous": "AB2C3D9",
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"updated_at": "2021-11-28T01:35:27.327000Z",
"spacegroup": 12
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{
"id": "mp-1021308",
"created_at": "2022-09-04T14:41:32.470347Z",
"structure_string": "Cs2 Li2 Mg12\n1.0\n5.551338 0.000000 0.000000\n0.000000 6.591493 0.000000\n0.000000 0.000000 12.397620\nCs Li Mg\n2 2 12\ndirect\n0.500000 0.500000 0.170354 Cs\n0.500000 0.000000 0.670354 Cs\n0.500000 0.000000 0.166964 Li\n0.500000 0.500000 0.666964 Li\n0.500000 0.252185 0.418548 Mg\n0.500000 0.747815 0.418548 Mg\n0.000000 0.769647 0.073268 Mg\n0.000000 0.230353 0.073268 Mg\n0.000000 0.000000 0.331322 Mg\n0.000000 0.500000 0.347725 Mg\n0.500000 0.752185 0.918548 Mg\n0.500000 0.247815 0.918548 Mg\n0.000000 0.269647 0.573268 Mg\n0.000000 0.730353 0.573268 Mg\n0.000000 0.500000 0.831322 Mg\n0.000000 0.000000 0.847725 Mg\n",
"nsites": 16,
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"elements": [
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"Mg"
],
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"density": 2.0913838494001933,
"density_atomic": 0.03526957253876768,
"volume": 453.6488210174106,
"volume_molar": 17.074606598593085,
"formula_full": "Cs2 Li2 Mg12",
"formula_reduced": "CsLiMg6",
"formula_anonymous": "ABC6",
"energy": -20.33203188,
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"updated_at": "2021-11-28T01:35:21.880000Z",
"spacegroup": 38
},
{
"id": "mp-1176117",
"created_at": "2022-09-04T14:41:32.474344Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.991591 0.000000 0.000000\n-0.280963 10.005415 0.000000\n-0.190728 -2.965765 9.666724\nLi Mn Co O\n9 2 5 16\ndirect\n0.995077 0.248841 0.261012 Li\n0.508006 0.500641 0.745672 Li\n0.015195 0.746002 0.245749 Li\n0.502328 0.500120 0.252675 Li\n0.004144 0.748899 0.748555 Li\n0.481182 0.010121 0.257798 Li\n0.508189 0.997098 0.748688 Li\n0.985039 0.253993 0.746150 Li\n0.514601 0.244939 0.489849 Li\n0.998632 0.000649 0.000736 Mn\n0.986599 0.004843 0.499971 Mn\n0.001314 0.499333 0.999059 Co\n0.489954 0.749838 0.503562 Co\n0.013538 0.491285 0.500378 Co\n0.509624 0.748210 0.000616 Co\n0.491750 0.251751 0.999279 Co\n0.452410 0.130059 0.117594 O\n0.005280 0.391571 0.614632 O\n0.512891 0.625453 0.118062 O\n0.004800 0.377343 0.113823 O\n0.472196 0.623953 0.611569 O\n0.020622 0.872108 0.113659 O\n0.959262 0.871211 0.612799 O\n0.498678 0.107889 0.608826 O\n0.550342 0.388511 0.385186 O\n0.999554 0.623450 0.885060 O\n0.478166 0.882040 0.396149 O\n0.031730 0.625761 0.392848 O\n0.542729 0.871249 0.882761 O\n0.996274 0.112960 0.381935 O\n0.979830 0.126235 0.884951 O\n0.490062 0.373645 0.880396 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.149269378316192,
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"volume": 289.34544093850434,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -207.85974149,
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"updated_at": "2021-11-28T01:35:25.062000Z",
"spacegroup": 1
},
{
"id": "mp-1246013",
"created_at": "2022-09-04T14:41:32.486648Z",
"structure_string": "V2 C3 N6\n1.0\n8.587115 -0.727060 0.190758\n0.783929 2.930460 0.000000\n0.744304 -0.199110 4.905680\nV C N\n2 3 6\ndirect\n0.201881 0.899059 0.944752 V\n0.798119 0.100941 0.055248 V\n0.703946 0.648027 0.580836 C\n0.296054 0.351973 0.419164 C\n0.000000 0.000000 0.500000 C\n0.298796 0.350602 0.666389 N\n0.701204 0.649398 0.333611 N\n0.292779 0.353610 0.172620 N\n0.707221 0.646390 0.827380 N\n0.996950 0.001525 0.252692 N\n0.003050 0.998475 0.747308 N\n",
"nsites": 11,
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],
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"density": 2.9298263886246305,
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"volume": 125.79770873793693,
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"formula_full": "V2 C3 N6",
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"energy": -98.38769167,
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"spacegroup": 12
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{
"id": "mp-1229180",
"created_at": "2022-09-04T14:41:32.422586Z",
"structure_string": "Ag8 Sb5 As3 S16\n1.0\n5.973633 0.000000 0.000000\n-0.013271 8.811957 0.000000\n-0.084303 -1.369560 13.646558\nAg Sb As S\n8 5 3 16\ndirect\n0.268602 0.976397 0.576435 Ag\n0.231171 0.476099 0.075115 Ag\n0.730656 0.023207 0.424001 Ag\n0.771806 0.521607 0.923511 Ag\n0.751486 0.929504 0.789157 Ag\n0.751413 0.427237 0.290568 Ag\n0.251017 0.075401 0.212328 Ag\n0.248338 0.575266 0.711705 Ag\n0.287147 0.222354 0.851908 Sb\n0.222969 0.715689 0.360267 Sb\n0.715003 0.783535 0.142713 Sb\n0.782685 0.285998 0.643420 Sb\n0.272482 0.834934 0.962394 Sb\n0.241064 0.326334 0.452785 As\n0.739033 0.173843 0.047444 As\n0.759491 0.673380 0.546307 As\n0.365299 0.248629 0.666067 S\n0.130256 0.741897 0.169529 S\n0.634709 0.757185 0.333191 S\n0.867604 0.257980 0.830645 S\n0.123382 0.186151 0.056022 S\n0.374955 0.686229 0.555248 S\n0.858620 0.814973 0.949139 S\n0.625125 0.312034 0.444883 S\n0.838837 0.917973 0.605164 S\n0.661789 0.417590 0.107183 S\n0.160072 0.081687 0.394576 S\n0.341113 0.568527 0.893764 S\n0.309454 0.942531 0.798878 S\n0.189724 0.435506 0.305766 S\n0.688294 0.064091 0.194478 S\n0.810803 0.566934 0.694608 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ag",
"Sb",
"As",
"S"
],
"chemical_system": "Ag-As-S-Sb",
"density": 5.107624690147718,
"density_atomic": 0.044546741952861416,
"volume": 718.34658601659,
"volume_molar": 13.518700798304227,
"formula_full": "Ag8 Sb5 As3 S16",
"formula_reduced": "Ag8Sb5As3S16",
"formula_anonymous": "A3B5C8D16",
"energy": -136.16025763,
"energy_per_atom": -4.2550080509375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.11225763,
"band_gap": 1.0255,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0098851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.388000Z",
"spacegroup": 1
},
{
"id": "mp-1101800",
"created_at": "2022-09-04T14:41:32.424566Z",
"structure_string": "Mg1 S1 O9\n1.0\n3.643201 -3.935355 0.000000\n3.643201 3.935355 0.000000\n-0.607736 0.000000 5.328281\nMg S O\n1 1 9\ndirect\n0.011553 0.011553 0.011553 Mg\n0.527971 0.527971 0.527971 S\n0.383893 0.463164 0.728161 O\n0.463164 0.728161 0.383893 O\n0.728161 0.383893 0.463164 O\n0.420352 0.076888 0.039442 O\n0.076888 0.039442 0.420352 O\n0.039442 0.420352 0.076888 O\n0.602366 0.962854 0.949906 O\n0.962854 0.949906 0.602366 O\n0.949906 0.602366 0.962854 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Mg",
"S",
"O"
],
"chemical_system": "Mg-O-S",
"density": 2.177639208659196,
"density_atomic": 0.0719960253853719,
"volume": 152.78621203212936,
"volume_molar": 8.364546136769896,
"formula_full": "Mg1 S1 O9",
"formula_reduced": "MgSO9",
"formula_anonymous": "ABC9",
"energy": -58.51654615,
"energy_per_atom": -5.319686013636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.06754615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.749000Z",
"spacegroup": 146
}
]
}