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{
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{
"id": "mp-1398703",
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"structure_string": "Mg1 Ti4 S8\n1.0\n6.567745 -3.414212 0.000000\n6.567745 3.414212 0.000000\n4.792882 0.000000 5.640957\nMg Ti S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.254444 0.756015 0.756015 S\n0.243985 0.243985 0.745556 S\n0.745556 0.243985 0.243985 S\n0.243985 0.745556 0.243985 S\n0.257935 0.257935 0.257935 S\n0.742065 0.742065 0.742065 S\n0.756015 0.254444 0.756015 S\n0.756015 0.756015 0.254444 S\n",
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{
"id": "mp-1222100",
"created_at": "2022-09-04T14:48:12.138529Z",
"structure_string": "Mg4 Te3 S1\n1.0\n-3.153129 -3.153129 0.000000\n0.000000 0.000000 -6.252258\n6.352535 -6.352535 0.000000\nMg Te S\n4 3 1\ndirect\n0.000000 0.018541 0.975801 Mg\n0.500000 0.508375 0.250000 Mg\n0.000000 0.018541 0.524199 Mg\n0.500000 0.459939 0.750000 Mg\n0.500000 0.749599 0.988453 Te\n0.000000 0.242654 0.250000 Te\n0.500000 0.749599 0.511547 Te\n0.000000 0.252753 0.750000 S\n",
"nsites": 8,
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"volume": 250.46998626647886,
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"formula_full": "Mg4 Te3 S1",
"formula_reduced": "Mg4Te3S",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:38:43.343000Z",
"spacegroup": 25
},
{
"id": "mp-1222141",
"created_at": "2022-09-04T14:39:28.700997Z",
"structure_string": "Mg2 Te1 S1\n1.0\n-3.047305 -3.047305 0.000000\n0.000000 3.047305 -3.047305\n3.072743 -3.072743 -6.120049\nMg Te S\n2 1 1\ndirect\n0.009275 0.018550 0.972175 Mg\n0.489944 0.979889 0.530167 Mg\n0.876902 0.753805 0.369293 Te\n0.373878 0.747757 0.878365 S\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.0364623183437796,
"density_atomic": 0.03511896002846511,
"volume": 113.89858915975485,
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"formula_full": "Mg2 Te1 S1",
"formula_reduced": "Mg2TeS",
"formula_anonymous": "ABC2",
"energy": -15.71225509,
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"updated_at": "2021-11-28T01:34:44.265000Z",
"spacegroup": 160
},
{
"id": "mp-1232112",
"created_at": "2022-09-04T14:46:22.713658Z",
"structure_string": "Tb4 Mg2 S8\n1.0\n0.000000 5.615821 5.615821\n5.615821 0.000000 5.615821\n5.615821 5.615821 0.000000\nTb Mg S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Tb\n0.125000 0.125000 0.625000 Tb\n0.625000 0.125000 0.125000 Tb\n0.125000 0.125000 0.125000 Tb\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.879405 0.879405 0.879405 S\n0.361786 0.879405 0.879405 S\n0.879405 0.361786 0.879405 S\n0.879405 0.879405 0.361786 S\n0.370595 0.370595 0.888214 S\n0.370595 0.888214 0.370595 S\n0.888214 0.370595 0.370595 S\n0.370595 0.370595 0.370595 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mg",
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],
"chemical_system": "Mg-S-Tb",
"density": 4.410533606993211,
"density_atomic": 0.03952376154121079,
"volume": 354.21729749589815,
"volume_molar": 15.236760179622102,
"formula_full": "Tb4 Mg2 S8",
"formula_reduced": "Tb2MgS4",
"formula_anonymous": "AB2C4",
"energy": -85.10140485,
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"updated_at": "2021-11-28T01:37:32.075000Z",
"spacegroup": 227
},
{
"id": "mp-1232160",
"created_at": "2022-09-04T14:48:27.707115Z",
"structure_string": "Tb2 Mg2 S6\n1.0\n5.705932 3.935010 0.000000\n-5.705932 3.935010 0.000000\n0.000000 3.415153 5.849796\nTb Mg S\n2 2 6\ndirect\n0.781276 0.781276 0.249358 Tb\n0.218724 0.218724 0.750642 Tb\n0.338682 0.661318 0.000000 Mg\n0.661318 0.338682 0.000000 Mg\n0.224396 0.919671 0.152821 S\n0.775604 0.080329 0.847179 S\n0.080329 0.775604 0.847179 S\n0.919671 0.224396 0.152821 S\n0.578704 0.578704 0.711292 S\n0.421296 0.421296 0.288708 S\n",
"nsites": 10,
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"elements": [
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"Mg",
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],
"chemical_system": "Mg-S-Tb",
"density": 3.5326592430058827,
"density_atomic": 0.038067718669491456,
"volume": 262.68976312505646,
"volume_molar": 15.819547297501474,
"formula_full": "Tb2 Mg2 S6",
"formula_reduced": "TbMgS3",
"formula_anonymous": "ABC3",
"energy": -52.83688209,
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"band_gap": 0.2000000000000001,
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"updated_at": "2021-11-28T01:39:19.292000Z",
"spacegroup": 12
},
{
"id": "mp-1232103",
"created_at": "2022-09-04T14:44:19.850060Z",
"structure_string": "Tb8 Mg4 S16\n1.0\n7.231922 -0.027120 0.659690\n-0.089310 8.305735 1.311099\n0.106032 0.141870 12.931789\nTb Mg S\n8 4 16\ndirect\n0.135192 0.700208 0.693605 Tb\n0.864808 0.299792 0.306395 Tb\n0.241409 0.872117 0.000640 Tb\n0.758591 0.127883 0.999360 Tb\n0.367945 0.555102 0.304678 Tb\n0.632055 0.444898 0.695322 Tb\n0.366178 0.042373 0.308337 Tb\n0.633822 0.957627 0.691663 Tb\n0.133916 0.200483 0.699959 Mg\n0.866084 0.799517 0.300041 Mg\n0.249140 0.377692 0.996185 Mg\n0.750860 0.622308 0.003815 Mg\n0.093201 0.644479 0.897351 S\n0.906799 0.355521 0.102649 S\n0.107710 0.155899 0.892151 S\n0.892290 0.844101 0.107849 S\n0.168257 0.781140 0.372084 S\n0.831743 0.218860 0.627916 S\n0.191534 0.281749 0.375653 S\n0.808466 0.718251 0.624347 S\n0.302961 0.979700 0.629407 S\n0.697039 0.020300 0.370593 S\n0.304817 0.455698 0.628763 S\n0.695183 0.544302 0.371237 S\n0.393540 0.103812 0.104115 S\n0.606460 0.896188 0.895885 S\n0.404971 0.592321 0.101366 S\n0.595029 0.407679 0.898634 S\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Mg-S-Tb",
"density": 4.032766678322526,
"density_atomic": 0.036138509021365575,
"volume": 774.7967682741428,
"volume_molar": 16.664054281928536,
"formula_full": "Tb8 Mg4 S16",
"formula_reduced": "Tb2MgS4",
"formula_anonymous": "AB2C4",
"energy": -164.91121262,
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"updated_at": "2021-11-28T01:36:27.179000Z",
"spacegroup": 2
},
{
"id": "mp-1232385",
"created_at": "2022-09-04T14:45:12.456160Z",
"structure_string": "Tb4 Mg2 S8\n1.0\n-4.104433 4.104433 4.274114\n4.104433 -4.104433 4.274114\n4.104433 4.104433 -4.274114\nTb Mg S\n4 2 8\ndirect\n0.875000 0.757142 0.382142 Tb\n0.507142 0.125000 0.882142 Tb\n0.375000 0.492858 0.617858 Tb\n0.242858 0.625000 0.117858 Tb\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506324 0.378388 0.263027 S\n0.756703 0.493676 0.872064 S\n0.115361 0.243297 0.736973 S\n0.621612 0.884639 0.127936 S\n0.243676 0.006703 0.372064 S\n0.993297 0.365361 0.236973 S\n0.634639 0.871612 0.627936 S\n0.128388 0.756324 0.763027 S\n",
"nsites": 14,
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"elements": [
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],
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"volume": 288.0132277642906,
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"formula_full": "Tb4 Mg2 S8",
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"energy": -84.25507192,
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"updated_at": "2021-11-28T01:36:56.049000Z",
"spacegroup": 122
},
{
"id": "mp-1232098",
"created_at": "2022-09-04T14:42:17.855917Z",
"structure_string": "Tb8 Mg4 S16\n1.0\n3.864745 0.000000 0.000000\n0.000000 12.653181 0.000000\n0.000000 0.000000 13.492507\nTb Mg S\n8 4 16\ndirect\n0.250000 0.117512 0.075789 Tb\n0.750000 0.882488 0.924211 Tb\n0.750000 0.382488 0.575789 Tb\n0.250000 0.617512 0.424211 Tb\n0.250000 0.138520 0.705532 Tb\n0.750000 0.861480 0.294468 Tb\n0.750000 0.361480 0.205532 Tb\n0.250000 0.638520 0.794468 Tb\n0.750000 0.111082 0.453482 Mg\n0.250000 0.888918 0.546518 Mg\n0.250000 0.388918 0.953482 Mg\n0.750000 0.611082 0.046518 Mg\n0.750000 0.008183 0.615405 S\n0.250000 0.991817 0.384595 S\n0.250000 0.491817 0.115405 S\n0.750000 0.508183 0.884595 S\n0.250000 0.027152 0.883423 S\n0.750000 0.972848 0.116577 S\n0.750000 0.472848 0.383423 S\n0.250000 0.527152 0.616577 S\n0.250000 0.225396 0.248844 S\n0.750000 0.774604 0.751156 S\n0.750000 0.274604 0.748844 S\n0.250000 0.725396 0.251156 S\n0.750000 0.262163 0.016005 S\n0.250000 0.737837 0.983995 S\n0.250000 0.237837 0.516005 S\n0.750000 0.762163 0.483995 S\n",
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"volume": 659.8013754761047,
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"formula_full": "Tb8 Mg4 S16",
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"updated_at": "2021-11-28T01:35:37.898000Z",
"spacegroup": 62
},
{
"id": "mp-1232097",
"created_at": "2022-09-04T14:47:17.461504Z",
"structure_string": "Tb8 Mg4 S16\n1.0\n13.592834 0.000000 0.000000\n0.000000 7.946712 0.000000\n0.000000 0.000000 6.549446\nTb Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Tb\n0.500000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.232057 0.750000 0.998926 Tb\n0.767943 0.250000 0.001074 Tb\n0.267943 0.250000 0.498926 Tb\n0.732057 0.750000 0.501074 Tb\n0.093412 0.250000 0.922405 Mg\n0.906588 0.750000 0.077595 Mg\n0.406588 0.750000 0.422405 Mg\n0.593412 0.250000 0.577595 Mg\n0.168655 0.010415 0.742120 S\n0.831345 0.989585 0.257880 S\n0.331345 0.989585 0.242120 S\n0.668655 0.010415 0.757880 S\n0.668655 0.489585 0.757880 S\n0.331345 0.510415 0.242120 S\n0.831345 0.510415 0.257880 S\n0.168655 0.489585 0.742120 S\n0.069968 0.750000 0.246866 S\n0.930032 0.250000 0.753134 S\n0.430032 0.250000 0.746866 S\n0.569968 0.750000 0.253134 S\n0.091616 0.250000 0.289152 S\n0.908384 0.750000 0.710848 S\n0.408384 0.750000 0.789152 S\n0.591616 0.250000 0.210848 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.416607888126632,
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"volume": 707.4602655961102,
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"formula_full": "Tb8 Mg4 S16",
"formula_reduced": "Tb2MgS4",
"formula_anonymous": "AB2C4",
"energy": -169.96064247,
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"spacegroup": 62
},
{
"id": "mp-1232102",
"created_at": "2022-09-04T14:40:36.727684Z",
"structure_string": "Tb16 Mg8 S32\n1.0\n7.589525 0.000000 0.000000\n0.000000 12.702087 0.000000\n0.000000 0.000000 12.823286\nTb Mg S\n16 8 32\ndirect\n0.882815 0.109377 0.685335 Tb\n0.117185 0.890623 0.185335 Tb\n0.882815 0.390623 0.185335 Tb\n0.117185 0.609377 0.685335 Tb\n0.381695 0.127668 0.326259 Tb\n0.618305 0.872332 0.826259 Tb\n0.381695 0.372332 0.826259 Tb\n0.618305 0.627668 0.326259 Tb\n0.628663 0.133269 0.992579 Tb\n0.371337 0.866731 0.492579 Tb\n0.628663 0.366731 0.492579 Tb\n0.371337 0.633269 0.992579 Tb\n0.128795 0.133667 0.991411 Tb\n0.871205 0.866333 0.491411 Tb\n0.128795 0.366333 0.491411 Tb\n0.871205 0.633667 0.991411 Tb\n0.381675 0.110279 0.691219 Mg\n0.618325 0.889721 0.191219 Mg\n0.381675 0.389721 0.191219 Mg\n0.618325 0.610279 0.691219 Mg\n0.878458 0.126045 0.321278 Mg\n0.121542 0.873955 0.821278 Mg\n0.878458 0.373955 0.821278 Mg\n0.121542 0.626045 0.321278 Mg\n0.877884 0.012887 0.877752 S\n0.122116 0.987113 0.377752 S\n0.877884 0.487113 0.377752 S\n0.122116 0.512887 0.877752 S\n0.377335 0.032609 0.130207 S\n0.622665 0.967391 0.630207 S\n0.377335 0.467391 0.630207 S\n0.622665 0.532609 0.130207 S\n0.372297 0.021477 0.868964 S\n0.627703 0.978523 0.368964 S\n0.372297 0.478523 0.368964 S\n0.627703 0.521477 0.868964 S\n0.872491 0.041872 0.137378 S\n0.127509 0.958128 0.637378 S\n0.872491 0.458128 0.637378 S\n0.127509 0.541872 0.137378 S\n0.879181 0.212334 0.501075 S\n0.120819 0.787666 0.001075 S\n0.879181 0.287666 0.001075 S\n0.120819 0.712334 0.501075 S\n0.379582 0.212681 0.520073 S\n0.620418 0.787319 0.020073 S\n0.379582 0.287319 0.020073 S\n0.620418 0.712681 0.520073 S\n0.128327 0.232552 0.776303 S\n0.871673 0.767448 0.276303 S\n0.128327 0.267448 0.276303 S\n0.871673 0.732552 0.776303 S\n0.631141 0.231021 0.777168 S\n0.368859 0.768979 0.277168 S\n0.631141 0.268979 0.277168 S\n0.368859 0.731021 0.777168 S\n",
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"elements": [
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"volume": 1236.2007632950854,
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"formula_full": "Tb16 Mg8 S32",
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"updated_at": "2021-11-28T01:35:06.124000Z",
"spacegroup": 29
},
{
"id": "mp-1232141",
"created_at": "2022-09-04T14:47:19.507116Z",
"structure_string": "Tb8 Mg4 S16\n1.0\n7.967633 0.000000 0.000000\n0.000000 7.286318 0.000000\n0.000000 0.000000 11.489534\nTb Mg S\n8 4 16\ndirect\n0.041062 0.750000 0.308733 Tb\n0.958938 0.250000 0.691267 Tb\n0.458938 0.250000 0.808733 Tb\n0.541062 0.750000 0.191267 Tb\n0.073113 0.250000 0.021603 Tb\n0.926887 0.750000 0.978397 Tb\n0.426887 0.750000 0.521603 Tb\n0.573113 0.250000 0.478397 Tb\n0.181578 0.250000 0.408622 Mg\n0.818422 0.750000 0.591378 Mg\n0.318422 0.750000 0.908622 Mg\n0.681578 0.250000 0.091378 Mg\n0.130590 0.501177 0.843114 S\n0.869410 0.498823 0.156886 S\n0.369410 0.498823 0.343114 S\n0.630590 0.501177 0.656886 S\n0.630590 0.998823 0.656886 S\n0.369410 0.001177 0.343114 S\n0.869410 0.001177 0.156886 S\n0.130590 0.998823 0.843114 S\n0.896832 0.250000 0.455864 S\n0.103168 0.750000 0.544136 S\n0.603168 0.750000 0.955864 S\n0.396832 0.250000 0.044136 S\n0.220302 0.750000 0.109470 S\n0.779698 0.250000 0.890530 S\n0.279698 0.250000 0.609470 S\n0.720302 0.750000 0.390530 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"S"
],
"chemical_system": "Mg-S-Tb",
"density": 4.684368358773363,
"density_atomic": 0.04197765496895721,
"volume": 667.0215384996187,
"volume_molar": 14.346062838558797,
"formula_full": "Tb8 Mg4 S16",
"formula_reduced": "Tb2MgS4",
"formula_anonymous": "AB2C4",
"energy": -164.22261299000002,
"energy_per_atom": -5.865093321071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.17461299,
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"updated_at": "2021-11-28T01:38:03.283000Z",
"spacegroup": 62
},
{
"id": "mp-1232232",
"created_at": "2022-09-04T14:41:59.647488Z",
"structure_string": "Tb6 Mg6 S18\n1.0\n6.714025 0.000000 0.000000\n-3.357013 5.814516 0.000000\n0.000000 0.000000 18.055527\nTb Mg S\n6 6 18\ndirect\n0.000000 0.000000 0.346654 Tb\n0.000000 0.000000 0.653347 Tb\n0.666667 0.333333 0.679987 Tb\n0.666667 0.333333 0.986680 Tb\n0.333333 0.666667 0.013321 Tb\n0.333333 0.666667 0.320014 Tb\n0.000000 0.000000 0.153604 Mg\n0.000000 0.000000 0.846396 Mg\n0.666667 0.333333 0.486937 Mg\n0.666667 0.333333 0.179729 Mg\n0.333333 0.666667 0.820271 Mg\n0.333333 0.666667 0.513063 Mg\n0.982703 0.344293 0.579837 S\n0.017297 0.655707 0.420163 S\n0.655707 0.638410 0.579837 S\n0.344293 0.361590 0.420163 S\n0.361590 0.017297 0.579837 S\n0.638410 0.982703 0.420163 S\n0.649370 0.677626 0.913170 S\n0.683964 0.989040 0.753496 S\n0.322374 0.971743 0.913170 S\n0.010960 0.694923 0.753496 S\n0.028257 0.350630 0.913170 S\n0.305077 0.316036 0.753496 S\n0.316036 0.010960 0.246504 S\n0.350630 0.322374 0.086830 S\n0.989040 0.305077 0.246504 S\n0.677626 0.028257 0.086830 S\n0.694923 0.683964 0.246504 S\n0.971743 0.649370 0.086830 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"S"
],
"chemical_system": "Mg-S-Tb",
"density": 3.949657696891258,
"density_atomic": 0.04256126835434991,
"volume": 704.8662119331294,
"volume_molar": 14.149345150764324,
"formula_full": "Tb6 Mg6 S18",
"formula_reduced": "TbMgS3",
"formula_anonymous": "ABC3",
"energy": -160.81526406,
"energy_per_atom": -5.360508802,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.76126406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.6009655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.788000Z",
"spacegroup": 148
}
]
}