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{
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"results": [
{
"id": "mp-754020",
"created_at": "2022-09-04T14:41:10.545894Z",
"structure_string": "Li2 Co2 Cu2 O8\n1.0\n2.811000 -3.062424 4.067193\n-2.865611 2.951892 4.022769\n-2.984226 -2.824632 4.107405\nLi Co Cu O\n2 2 2 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.747810 0.793133 0.965721 O\n0.260341 0.756919 0.453434 O\n0.754264 0.240213 0.977605 O\n0.789387 0.752097 0.491270 O\n0.210613 0.247903 0.508730 O\n0.245736 0.759787 0.022395 O\n0.739659 0.243081 0.546566 O\n0.252190 0.206867 0.034279 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Li-O",
"density": 4.740939710028933,
"density_atomic": 0.10332774393811081,
"volume": 135.491199811596,
"volume_molar": 5.828193407190833,
"formula_full": "Li2 Co2 Cu2 O8",
"formula_reduced": "LiCoCuO4",
"formula_anonymous": "ABCD4",
"energy": -83.41979819000001,
"energy_per_atom": -5.958557013571429,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:16.745000Z",
"spacegroup": 2
},
{
"id": "mp-754021",
"created_at": "2022-09-04T14:43:16.057614Z",
"structure_string": "Ba2 Y2 Br10\n1.0\n10.207243 2.973063 0.000000\n-10.207243 2.973063 0.000000\n0.000000 0.431068 7.239955\nBa Y Br\n2 2 10\ndirect\n0.327985 0.672015 0.750000 Ba\n0.672015 0.327985 0.250000 Ba\n0.076691 0.923309 0.750000 Y\n0.923309 0.076691 0.250000 Y\n0.725254 0.788689 0.596434 Br\n0.788689 0.725254 0.096434 Br\n0.804929 0.181470 0.998181 Br\n0.628615 0.371384 0.750000 Br\n0.818530 0.195071 0.501819 Br\n0.181470 0.804929 0.498181 Br\n0.371385 0.628615 0.250000 Br\n0.195071 0.818530 0.001819 Br\n0.211311 0.274746 0.903566 Br\n0.274746 0.211311 0.403566 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 4.729372272057391,
"density_atomic": 0.03186028138270424,
"volume": 439.4185924421897,
"volume_molar": 18.901718687485275,
"formula_full": "Ba2 Y2 Br10",
"formula_reduced": "BaYBr5",
"formula_anonymous": "ABC5",
"energy": -66.27994966,
"energy_per_atom": -4.7342821185714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -60.93994966000001,
"band_gap": 2.8388,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.315000Z",
"spacegroup": 15
},
{
"id": "mp-754022",
"created_at": "2022-09-04T14:45:06.214503Z",
"structure_string": "Al2 Co2 O6\n1.0\n-2.253665 4.290898 0.027137\n-3.177687 -4.322673 0.111153\n-2.375476 1.538560 4.045120\nAl Co O\n2 2 6\ndirect\n0.308257 0.459316 0.848213 Al\n0.695439 0.547391 0.150570 Al\n0.311706 0.948313 0.336850 Co\n0.687000 0.065381 0.661803 Co\n0.811427 0.741398 0.749701 O\n0.813358 0.254088 0.959487 O\n0.488090 0.731013 0.434158 O\n0.500923 0.275377 0.566990 O\n0.179170 0.727588 0.050825 O\n0.204629 0.250136 0.241401 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.761424852352278,
"density_atomic": 0.10706199139280431,
"volume": 93.40382959355364,
"volume_molar": 5.624910093354335,
"formula_full": "Al2 Co2 O6",
"formula_reduced": "AlCoO3",
"formula_anonymous": "ABC3",
"energy": -73.69777194999999,
"energy_per_atom": -7.369777194999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.29977195,
"band_gap": 0.2610000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.369000Z",
"spacegroup": 1
},
{
"id": "mp-754023",
"created_at": "2022-09-04T14:40:15.571872Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n5.412864 0.032197 -0.027547\n-2.723522 1.556854 4.823458\n2.633126 -7.840047 4.794243\nLi Mn O F\n3 5 1 11\ndirect\n0.139271 0.850510 0.575823 Li\n0.840191 0.128015 0.444081 Li\n0.853661 0.620944 0.924901 Li\n0.122089 0.360280 0.069154 Mn\n0.381517 0.917044 0.175853 Mn\n0.353796 0.378128 0.670342 Mn\n0.643360 0.611506 0.324579 Mn\n0.660766 0.118932 0.829590 Mn\n0.746571 0.228223 0.019909 O\n0.064841 0.532203 0.711457 F\n0.041645 0.020751 0.227175 F\n0.449129 0.871704 0.381801 F\n0.537907 0.615756 0.125901 F\n0.245471 0.270599 0.470089 F\n0.233455 0.780504 0.975866 F\n0.756110 0.721053 0.523999 F\n0.452587 0.394736 0.869023 F\n0.563152 0.130750 0.627688 F\n0.955434 0.479256 0.282305 F\n0.959048 0.969106 0.770464 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5213123507894846,
"density_atomic": 0.08148334255299455,
"volume": 245.4489392969188,
"volume_molar": 7.390640309193702,
"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -134.84005385,
"energy_per_atom": -6.7420026925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -120.73105385,
"band_gap": 2.0535,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.0053555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.236000Z",
"spacegroup": 1
},
{
"id": "mp-754024",
"created_at": "2022-09-04T14:44:29.216606Z",
"structure_string": "Li2 Ti4 V6 O20\n1.0\n-0.933332 5.014973 -0.222989\n1.526000 -1.415033 14.862466\n5.144309 -0.015635 0.129337\nLi Ti V O\n2 4 6 20\ndirect\n0.770754 0.272990 0.426550 Li\n0.270417 0.772966 0.926991 Li\n0.381067 0.343216 0.783910 Ti\n0.880686 0.843305 0.283513 Ti\n0.183289 0.162136 0.748435 Ti\n0.683230 0.662117 0.248460 Ti\n0.992597 0.501459 0.505444 V\n0.416198 0.445159 0.247645 V\n0.045286 0.065533 0.267135 V\n0.492744 0.001689 0.005236 V\n0.915946 0.945113 0.747418 V\n0.545205 0.565349 0.766705 V\n0.652549 0.430808 0.605055 O\n0.152613 0.930719 0.104471 O\n0.059785 0.263321 0.816392 O\n0.559562 0.763276 0.316267 O\n0.259193 0.467515 0.861193 O\n0.759374 0.967640 0.361313 O\n0.354734 0.109216 0.095379 O\n0.854809 0.609204 0.595302 O\n0.537432 0.345020 0.134170 O\n0.037030 0.845052 0.633891 O\n0.967649 0.161328 0.379844 O\n0.467587 0.661158 0.879976 O\n0.132236 0.393164 0.401004 O\n0.632164 0.893208 0.901342 O\n0.229218 0.032278 0.640168 O\n0.729284 0.532190 0.140445 O\n0.480241 0.239690 0.669994 O\n0.980070 0.739716 0.169954 O\n0.843168 0.064388 0.899411 O\n0.343031 0.564365 0.399268 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.6238737192240817,
"density_atomic": 0.08403877371337502,
"volume": 380.7766175782156,
"volume_molar": 7.165907466164703,
"formula_full": "Li2 Ti4 V6 O20",
"formula_reduced": "LiTi2V3O10",
"formula_anonymous": "AB2C3D10",
"energy": -278.73531797000004,
"energy_per_atom": -8.710478686562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -254.79531797,
"band_gap": 1.4482999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.000355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.841000Z",
"spacegroup": 1
},
{
"id": "mp-754025",
"created_at": "2022-09-04T14:45:57.575205Z",
"structure_string": "Ba6 Fe6 O16\n1.0\n2.894659 -5.092896 0.000000\n2.894659 5.092896 0.000000\n0.000000 0.000000 14.158792\nBa Fe O\n6 6 16\ndirect\n0.331685 0.668315 0.852552 Ba\n0.331685 0.668315 0.147448 Ba\n0.999621 0.000379 0.000000 Ba\n0.992628 0.007372 0.500000 Ba\n0.671768 0.328232 0.339323 Ba\n0.671768 0.328232 0.660677 Ba\n0.358663 0.641337 0.589754 Fe\n0.358663 0.641337 0.410246 Fe\n0.980322 0.019678 0.760711 Fe\n0.980322 0.019678 0.239289 Fe\n0.661540 0.338460 0.093669 Fe\n0.661540 0.338460 0.906331 Fe\n0.044215 0.519284 0.500000 O\n0.159806 0.328117 0.331787 O\n0.159806 0.328117 0.668213 O\n0.480716 0.955785 0.500000 O\n0.505754 0.494246 0.500000 O\n0.326488 0.152980 0.820130 O\n0.326488 0.152980 0.179870 O\n0.671883 0.840194 0.331787 O\n0.671883 0.840194 0.668213 O\n0.509344 0.490656 0.000000 O\n0.502491 0.034670 0.000000 O\n0.847020 0.673512 0.820130 O\n0.847020 0.673512 0.179870 O\n0.965330 0.497509 0.000000 O\n0.826926 0.173074 0.165501 O\n0.826926 0.173074 0.834499 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.628517197002893,
"density_atomic": 0.06707174667906883,
"volume": 417.46340875804265,
"volume_molar": 8.978655034608392,
"formula_full": "Ba6 Fe6 O16",
"formula_reduced": "Ba3Fe3O8",
"formula_anonymous": "A3B3C8",
"energy": -203.43079562,
"energy_per_atom": -7.265385557857143,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -178.90279562,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 28.0089601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.894000Z",
"spacegroup": 38
},
{
"id": "mp-754026",
"created_at": "2022-09-04T14:45:31.427661Z",
"structure_string": "Li3 Mn2 Si2 O8\n1.0\n6.715561 0.071507 0.010285\n0.060708 5.432060 0.049626\n0.027904 0.045931 4.882371\nLi Mn Si O\n3 2 2 8\ndirect\n0.996247 0.813539 0.498099 Li\n0.501340 0.189810 0.998120 Li\n0.759846 0.655649 0.992325 Li\n0.022141 0.177464 0.995105 Mn\n0.495378 0.831489 0.484550 Mn\n0.249018 0.672662 0.012504 Si\n0.756048 0.322991 0.502722 Si\n0.040042 0.807116 0.899583 O\n0.246735 0.711290 0.345648 O\n0.260275 0.381969 0.936717 O\n0.454767 0.815431 0.898701 O\n0.563541 0.174636 0.395436 O\n0.758866 0.317057 0.842289 O\n0.748626 0.615124 0.398286 O\n0.959462 0.175705 0.396378 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.936221115413443,
"density_atomic": 0.08423762841061933,
"volume": 178.06769116150758,
"volume_molar": 7.148991339885377,
"formula_full": "Li3 Mn2 Si2 O8",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -113.33668196,
"energy_per_atom": -7.555778797333334,
"energy_above_hull": null,
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"energy_uncorrected": -104.50468196,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.398000Z",
"spacegroup": 1
},
{
"id": "mp-754027",
"created_at": "2022-09-04T14:42:46.686210Z",
"structure_string": "Na2 Sm2 O4\n1.0\n-2.359536 2.359536 5.395987\n2.359536 -2.359536 5.395987\n2.359536 2.359536 -5.395987\nNa Sm O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.219889 0.219889 0.000000 O\n0.530111 0.030111 0.500000 O\n0.969889 0.469889 0.500000 O\n0.780111 0.780111 0.000000 O\n",
"nsites": 8,
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"elements": [
"Na",
"Sm",
"O"
],
"chemical_system": "Na-O-Sm",
"density": 5.675271893300156,
"density_atomic": 0.06657418909587677,
"volume": 120.16669085490182,
"volume_molar": 9.045759087395295,
"formula_full": "Na2 Sm2 O4",
"formula_reduced": "NaSmO2",
"formula_anonymous": "ABC2",
"energy": -56.27491066,
"energy_per_atom": -7.0343638325,
"energy_above_hull": null,
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"energy_uncorrected": -53.52691066,
"band_gap": 3.6533,
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"updated_at": "2021-11-28T01:35:52.407000Z",
"spacegroup": 141
},
{
"id": "mp-754028",
"created_at": "2022-09-04T14:39:32.010618Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n-2.695326 -1.223761 -4.505165\n-2.352334 5.580067 -0.108441\n4.910421 4.601636 -4.187741\nLi Fe C O\n4 2 4 12\ndirect\n0.249999 0.249993 0.250003 Li\n0.749998 0.749992 0.750003 Li\n0.749997 0.249994 0.250003 Li\n0.249999 0.749993 0.750003 Li\n0.500000 0.499998 0.500002 Fe\n0.999998 0.000000 0.000002 Fe\n0.499999 0.678836 0.080541 C\n0.999999 0.178839 0.580540 C\n0.000000 0.821157 0.419462 C\n0.500000 0.321160 0.919461 C\n0.500002 0.505448 0.228222 O\n0.000002 0.005445 0.728221 O\n0.000001 0.994555 0.271780 O\n0.500001 0.494552 0.771779 O\n0.708594 0.755374 0.005340 O\n0.208595 0.255370 0.505345 O\n0.291407 0.755373 0.005341 O\n0.791406 0.255370 0.505346 O\n0.208594 0.744629 0.494654 O\n0.708594 0.244625 0.994660 O\n0.791402 0.744629 0.494654 O\n0.291403 0.244625 0.994659 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.5558369708626603,
"density_atomic": 0.08922916993673906,
"volume": 246.55614319395073,
"volume_molar": 6.749071816166761,
"formula_full": "Li4 Fe2 C4 O12",
"formula_reduced": "Li2Fe(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -163.45782922,
"energy_per_atom": -7.429901328181819,
"energy_above_hull": null,
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"energy_uncorrected": -150.70182922,
"band_gap": 3.4101,
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"updated_at": "2021-11-28T01:34:30.672000Z",
"spacegroup": 12
},
{
"id": "mp-754029",
"created_at": "2022-09-04T14:43:33.837951Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n5.142098 0.000000 0.000000\n-0.899730 5.091210 0.000000\n-0.002749 -1.768505 5.739888\nLi V Cr O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.498321 0.003389 0.755038 Li\n0.000000 0.000000 0.500000 Li\n0.501679 0.996611 0.244962 Li\n0.750206 0.500586 0.624619 V\n0.249794 0.499414 0.375381 V\n0.249596 0.498917 0.876728 Cr\n0.750404 0.501083 0.123272 Cr\n0.879778 0.272280 0.821991 O\n0.622854 0.723907 0.931133 O\n0.374848 0.273954 0.568928 O\n0.120495 0.728400 0.688752 O\n0.879505 0.271600 0.311248 O\n0.625152 0.726046 0.431072 O\n0.377146 0.276093 0.068867 O\n0.120222 0.727720 0.178009 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.9962629288468623,
"density_atomic": 0.10647685233396993,
"volume": 150.26740225016425,
"volume_molar": 5.655821549937687,
"formula_full": "Li4 V2 Cr2 O8",
"formula_reduced": "Li2VCrO4",
"formula_anonymous": "ABC2D4",
"energy": -123.81405253,
"energy_per_atom": -7.738378283125,
"energy_above_hull": null,
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"energy_uncorrected": -110.92005253,
"band_gap": 1.7728000000000002,
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"updated_at": "2021-11-28T01:36:24.582000Z",
"spacegroup": 2
},
{
"id": "mp-754030",
"created_at": "2022-09-04T14:42:59.452998Z",
"structure_string": "Zn3 Ni7 O10\n1.0\n2.128291 -2.128291 0.000000\n-2.128291 0.000000 -2.128291\n14.856298 14.856298 -12.728006\nZn Ni O\n3 7 10\ndirect\n0.999940 0.999881 0.999820 Zn\n0.100000 0.200000 0.300000 Zn\n0.200060 0.400119 0.600180 Zn\n0.399769 0.799539 0.199307 Ni\n0.700190 0.400381 0.100571 Ni\n0.800231 0.600461 0.400693 Ni\n0.499810 0.999619 0.499429 Ni\n0.900375 0.800750 0.701125 Ni\n0.299625 0.599250 0.898875 Ni\n0.600000 0.200000 0.800000 Ni\n0.350473 0.700947 0.051421 O\n0.049989 0.099977 0.149967 O\n0.749508 0.499016 0.248524 O\n0.450492 0.900984 0.351476 O\n0.150011 0.300023 0.450033 O\n0.849527 0.699053 0.548579 O\n0.550580 0.101159 0.651739 O\n0.250190 0.500381 0.750571 O\n0.949810 0.899619 0.849429 O\n0.649420 0.298841 0.948261 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 6.62587533457901,
"density_atomic": 0.10403667005313212,
"volume": 192.2399091568952,
"volume_molar": 5.788478963162179,
"formula_full": "Zn3 Ni7 O10",
"formula_reduced": "Zn3Ni7O10",
"formula_anonymous": "A3B7C10",
"energy": -120.17335232,
"energy_per_atom": -6.008667616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.51635231999998,
"band_gap": 1.7526000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0018102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.538000Z",
"spacegroup": 166
},
{
"id": "mp-754031",
"created_at": "2022-09-04T14:45:42.422436Z",
"structure_string": "Y2 Br2 O2\n1.0\n10.164378 -1.933133 0.000000\n10.164378 1.933133 0.000000\n9.796721 0.000000 3.328038\nY Br O\n2 2 2\ndirect\n0.286095 0.286095 0.286095 Y\n0.713905 0.713905 0.713905 Y\n0.111165 0.111165 0.111165 Br\n0.888835 0.888835 0.888835 Br\n0.361818 0.361818 0.361818 O\n0.638182 0.638182 0.638182 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"Br",
"O"
],
"chemical_system": "Br-O-Y",
"density": 4.692907384490321,
"density_atomic": 0.04587651676441088,
"volume": 130.78586656462448,
"volume_molar": 13.126848297845772,
"formula_full": "Y2 Br2 O2",
"formula_reduced": "YBrO",
"formula_anonymous": "ABC",
"energy": -46.01067769,
"energy_per_atom": -7.668446281666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.56867769,
"band_gap": 3.6348,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.503000Z",
"spacegroup": 166
}
]
}