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{
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"results": [
{
"id": "mp-23003",
"created_at": "2022-09-04T14:39:18.232569Z",
"structure_string": "Ce2 Bi1 O2\n1.0\n-2.016579 2.016579 6.521872\n2.016579 -2.016579 6.521872\n2.016579 2.016579 -6.521872\nCe Bi O\n2 1 2\ndirect\n0.658502 0.658502 0.000000 Ce\n0.341498 0.341498 0.000000 Ce\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"volume": 106.08714034570924,
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"formula_full": "Ce2 Bi1 O2",
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{
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"created_at": "2022-09-04T14:39:18.234815Z",
"structure_string": "Li10 Fe2 S8\n1.0\n5.870959 0.000000 0.000000\n0.000000 7.830569 0.000000\n0.000000 0.000000 7.942456\nLi Fe S\n10 2 8\ndirect\n0.253335 0.757481 0.787636 Li\n0.253335 0.242519 0.787636 Li\n0.796213 0.500000 0.000000 Li\n0.253335 0.757481 0.212364 Li\n0.253335 0.242519 0.212364 Li\n0.746665 0.742519 0.287636 Li\n0.746665 0.257481 0.287636 Li\n0.203787 0.000000 0.500000 Li\n0.746665 0.742519 0.712364 Li\n0.746665 0.257481 0.712364 Li\n0.771445 0.000000 0.000000 Fe\n0.228555 0.500000 0.500000 Fe\n0.984045 0.000000 0.760740 S\n0.557087 0.755893 0.000000 S\n0.557087 0.244107 0.000000 S\n0.984045 0.000000 0.239260 S\n0.015955 0.500000 0.260740 S\n0.442913 0.744107 0.500000 S\n0.442913 0.255893 0.500000 S\n0.015955 0.500000 0.739260 S\n",
"nsites": 20,
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"elements": [
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"density": 1.9901649504580838,
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"volume": 365.1381289567119,
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"formula_full": "Li10 Fe2 S8",
"formula_reduced": "Li5FeS4",
"formula_anonymous": "AB4C5",
"energy": -94.4656196,
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"updated_at": "2021-11-28T01:34:39.052000Z",
"spacegroup": 59
},
{
"id": "mp-1273193",
"created_at": "2022-09-04T14:39:11.332054Z",
"structure_string": "Sr8 Co4 O16\n1.0\n-3.435110 -3.687423 2.148407\n4.051619 -3.687442 -0.012303\n3.048994 7.336596 10.564557\nSr Co O\n8 4 16\ndirect\n0.069453 0.573546 0.143406 Sr\n0.569435 0.073526 0.143406 Sr\n0.323559 0.319421 0.643395 Sr\n0.823544 0.819407 0.643392 Sr\n0.680582 0.676444 0.356605 Sr\n0.180597 0.176459 0.356608 Sr\n0.926472 0.430562 0.856595 Sr\n0.426451 0.930545 0.856594 Sr\n0.486970 0.513007 0.000000 Co\n0.263062 0.736962 0.500000 Co\n0.986997 0.012979 0.000000 Co\n0.763038 0.236986 0.500000 Co\n0.167864 0.673845 0.341334 O\n0.667874 0.173846 0.341344 O\n0.423775 0.417789 0.841308 O\n0.923775 0.917800 0.841322 O\n0.582217 0.576231 0.158692 O\n0.082206 0.076231 0.158678 O\n0.826148 0.332120 0.658656 O\n0.326149 0.832129 0.658666 O\n0.257530 0.242448 0.000000 O\n0.757558 0.742476 0.000000 O\n0.492402 0.007611 0.500000 O\n0.992382 0.507592 0.500001 O\n0.253274 0.746736 0.000000 O\n0.753269 0.246741 0.000000 O\n0.496704 0.503286 0.500000 O\n0.996714 0.003277 0.500000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.218728395957772,
"density_atomic": 0.07378167905300476,
"volume": 379.49800491643464,
"volume_molar": 8.162108584806933,
"formula_full": "Sr8 Co4 O16",
"formula_reduced": "Sr2CoO4",
"formula_anonymous": "AB2C4",
"energy": -185.65979215,
"energy_per_atom": -6.630706862499999,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:27.795000Z",
"spacegroup": 59
},
{
"id": "mp-1220568",
"created_at": "2022-09-04T14:39:07.195481Z",
"structure_string": "Nd4 Co2 Ni2 O12\n1.0\n5.619934 0.000000 0.000000\n0.000000 5.428347 0.000000\n0.000000 5.406908 7.684653\nNd Co Ni O\n4 2 2 12\ndirect\n0.555418 0.735961 0.750401 Nd\n0.055418 0.264039 0.749599 Nd\n0.444582 0.264039 0.249599 Nd\n0.944582 0.735961 0.250401 Nd\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.792072 0.254043 0.954163 O\n0.292072 0.745957 0.545837 O\n0.200050 0.324005 0.457532 O\n0.700050 0.675995 0.042468 O\n0.207928 0.745957 0.045837 O\n0.707928 0.254043 0.454163 O\n0.799950 0.675995 0.542468 O\n0.299950 0.324005 0.957532 O\n0.979616 0.838857 0.743250 O\n0.479616 0.161143 0.756750 O\n0.020384 0.161143 0.256750 O\n0.520384 0.838857 0.243250 O\n",
"nsites": 20,
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"elements": [
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"Co",
"Ni",
"O"
],
"chemical_system": "Co-Nd-Ni-O",
"density": 7.112991442755275,
"density_atomic": 0.08531137015478298,
"volume": 234.43533920171953,
"volume_molar": 7.059013058955505,
"formula_full": "Nd4 Co2 Ni2 O12",
"formula_reduced": "Nd2CoNiO6",
"formula_anonymous": "ABC2D6",
"energy": -154.68189725,
"energy_per_atom": -7.734094862499999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:35.706000Z",
"spacegroup": 14
},
{
"id": "mp-1101988",
"created_at": "2022-09-04T14:39:18.284459Z",
"structure_string": "Mn4 Fe4 P4\n1.0\n0.000000 -3.517493 0.000000\n-5.787342 0.000000 0.000000\n0.000000 0.000000 -6.620137\nMn Fe P\n4 4 4\ndirect\n0.750000 0.469760 0.328229 Mn\n0.750000 0.969760 0.171771 Mn\n0.250000 0.530240 0.671771 Mn\n0.250000 0.030240 0.828229 Mn\n0.750000 0.352642 0.937272 Fe\n0.750000 0.852642 0.562728 Fe\n0.250000 0.647358 0.062728 Fe\n0.250000 0.147358 0.437272 Fe\n0.750000 0.730822 0.875976 P\n0.750000 0.230822 0.624024 P\n0.250000 0.269178 0.124024 P\n0.250000 0.769178 0.375976 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"P"
],
"chemical_system": "Fe-Mn-P",
"density": 6.98672492274711,
"density_atomic": 0.08904342974667197,
"volume": 134.7656984253631,
"volume_molar": 6.763150046143724,
"formula_full": "Mn4 Fe4 P4",
"formula_reduced": "MnFeP",
"formula_anonymous": "ABC",
"energy": -98.86319517,
"energy_per_atom": -8.2385995975,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.958000Z",
"spacegroup": 62
},
{
"id": "mp-770828",
"created_at": "2022-09-04T14:39:11.343737Z",
"structure_string": "Li3 Cr4 Fe1 O8\n1.0\n2.965137 5.311135 0.000000\n-2.965137 5.311135 0.000000\n0.000000 3.148715 4.932698\nLi Cr Fe O\n3 4 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Fe\n0.746022 0.746022 0.768986 O\n0.738726 0.225316 0.769660 O\n0.225316 0.738726 0.769660 O\n0.230909 0.230909 0.780210 O\n0.769091 0.769091 0.219790 O\n0.774684 0.261274 0.230340 O\n0.261274 0.774684 0.230340 O\n0.253978 0.253978 0.231014 O\n",
"nsites": 16,
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"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.410438734374922,
"density_atomic": 0.10298485344275629,
"volume": 155.36265251757177,
"volume_molar": 5.84759851442366,
"formula_full": "Li3 Cr4 Fe1 O8",
"formula_reduced": "Li3Cr4FeO8",
"formula_anonymous": "AB3C4D8",
"energy": -127.1505862,
"energy_per_atom": -7.9469116375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:40.590000Z",
"spacegroup": 12
},
{
"id": "mp-778061",
"created_at": "2022-09-04T14:39:11.350138Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.076109 0.000000 0.000000\n0.000000 6.345477 0.000000\n0.000000 0.000000 10.754976\nLi Co Si O\n4 4 4 16\ndirect\n0.759565 0.007392 0.167809 Li\n0.759565 0.492608 0.667809 Li\n0.259565 0.507392 0.332191 Li\n0.259565 0.992608 0.832191 Li\n0.259418 0.235505 0.586694 Co\n0.259418 0.264495 0.086694 Co\n0.759418 0.735505 0.913306 Co\n0.759418 0.764495 0.413306 Co\n0.263145 0.009313 0.332193 Si\n0.263145 0.490687 0.832193 Si\n0.763145 0.509313 0.167807 Si\n0.763145 0.990687 0.667807 Si\n0.151691 0.043374 0.189158 O\n0.584560 0.978602 0.328558 O\n0.625787 0.206497 0.612255 O\n0.202174 0.222830 0.416413 O\n0.202174 0.277170 0.916413 O\n0.625787 0.293503 0.112255 O\n0.584560 0.521398 0.828558 O\n0.151691 0.456626 0.689158 O\n0.651691 0.543374 0.310842 O\n0.084560 0.478602 0.171442 O\n0.125787 0.706497 0.887745 O\n0.702174 0.722830 0.083587 O\n0.702174 0.777170 0.583587 O\n0.125787 0.793503 0.387745 O\n0.084560 0.021398 0.671442 O\n0.651691 0.956626 0.810842 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.028615339186621,
"density_atomic": 0.08082642540026992,
"volume": 346.4213573882298,
"volume_molar": 7.450707773079236,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -202.04367083,
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"updated_at": "2021-11-28T01:34:37.121000Z",
"spacegroup": 33
},
{
"id": "mp-757592",
"created_at": "2022-09-04T14:39:08.138548Z",
"structure_string": "Li1 Ca3 Fe5 Sn3 O16\n1.0\n9.449786 0.011897 0.000000\n0.014083 11.047462 0.000000\n0.000000 0.000000 3.129838\nLi Ca Fe Sn O\n1 3 5 3 16\ndirect\n0.229620 0.357503 0.750000 Li\n0.260787 0.851200 0.250000 Ca\n0.738939 0.147028 0.750000 Ca\n0.747220 0.660582 0.250000 Ca\n0.427639 0.100982 0.250000 Fe\n0.432549 0.617901 0.250000 Fe\n0.585218 0.891030 0.750000 Fe\n0.919185 0.392576 0.250000 Fe\n0.926059 0.884684 0.250000 Fe\n0.072403 0.111563 0.750000 Sn\n0.088242 0.601996 0.750000 Sn\n0.554567 0.388864 0.750000 Sn\n0.020371 0.710827 0.250000 O\n0.090946 0.928642 0.750000 O\n0.121491 0.470478 0.250000 O\n0.210666 0.160780 0.250000 O\n0.284328 0.677986 0.750000 O\n0.385824 0.982767 0.750000 O\n0.412699 0.423604 0.250000 O\n0.487588 0.210076 0.750000 O\n0.521453 0.790659 0.250000 O\n0.592483 0.569100 0.750000 O\n0.623646 0.024813 0.250000 O\n0.706770 0.334458 0.250000 O\n0.781591 0.826681 0.750000 O\n0.885539 0.517581 0.750000 O\n0.918565 0.080569 0.250000 O\n0.973609 0.285069 0.750000 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.176225373625683,
"density_atomic": 0.0856943875502577,
"volume": 326.74251838930144,
"volume_molar": 7.027462278633077,
"formula_full": "Li1 Ca3 Fe5 Sn3 O16",
"formula_reduced": "LiCa3Fe5Sn3O16",
"formula_anonymous": "AB3C3D5E16",
"energy": -202.49703076,
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"updated_at": "2021-11-28T01:34:37.217000Z",
"spacegroup": 6
},
{
"id": "mp-1233801",
"created_at": "2022-09-04T14:39:11.399318Z",
"structure_string": "Ba4 Mg1 Rh4 O12\n1.0\n6.069000 -0.131843 -0.093832\n-3.148898 5.191585 0.092369\n-0.157329 0.087489 10.287669\nBa Mg Rh O\n4 1 4 12\ndirect\n0.667107 0.332402 0.731157 Ba\n0.270925 0.729162 0.289018 Ba\n0.976938 0.022853 0.492176 Ba\n0.025277 0.974452 0.924092 Ba\n0.552075 0.447144 0.150857 Mg\n0.339156 0.660030 0.883150 Rh\n0.644186 0.355873 0.400334 Rh\n0.783576 0.216193 0.093616 Rh\n0.326688 0.672845 0.615608 Rh\n0.170149 0.372310 0.747957 O\n0.797610 0.202681 0.278127 O\n0.322228 0.208591 0.287087 O\n0.626901 0.828544 0.748038 O\n0.184819 0.815185 0.741461 O\n0.790554 0.677653 0.287034 O\n0.503062 0.001707 0.503506 O\n0.505839 0.492436 0.971720 O\n0.480293 0.975672 0.998591 O\n0.500870 0.496629 0.529458 O\n0.997901 0.498361 0.503605 O\n0.023430 0.519276 0.998409 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 6.113205325295502,
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"volume": 319.77214050029926,
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"formula_full": "Ba4 Mg1 Rh4 O12",
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"energy": -139.63005965,
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"spacegroup": 8
},
{
"id": "mp-1520549",
"created_at": "2022-09-04T14:39:11.416753Z",
"structure_string": "Tb1 Eu2 Sn1 O6\n1.0\n-0.000000 -4.227159 -4.227159\n4.227159 -0.000000 -4.227159\n4.227159 -4.227159 0.000000\nTb Eu Sn O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 0.000000 Sn\n0.758889 0.241111 0.241111 O\n0.241111 0.758889 0.758889 O\n0.758889 0.241111 0.758889 O\n0.241111 0.758889 0.241111 O\n0.758889 0.758889 0.241111 O\n0.241111 0.241111 0.758889 O\n",
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"density": 7.447678999298298,
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"volume": 151.0691364298508,
"volume_molar": 9.097596040722054,
"formula_full": "Tb1 Eu2 Sn1 O6",
"formula_reduced": "TbEu2SnO6",
"formula_anonymous": "ABC2D6",
"energy": -88.08021589999998,
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{
"id": "mp-1220937",
"created_at": "2022-09-04T14:39:08.147678Z",
"structure_string": "Na2 U4 F18\n1.0\n3.509861 5.737777 0.000000\n-3.509861 5.737777 0.000000\n0.000000 1.978573 8.464141\nNa U F\n2 4 18\ndirect\n0.583028 0.372506 0.401776 Na\n0.372506 0.583028 0.901776 Na\n0.890085 0.705522 0.312320 U\n0.294034 0.107716 0.189273 U\n0.107716 0.294034 0.689273 U\n0.705522 0.890085 0.812320 U\n0.081602 0.917637 0.250460 F\n0.917637 0.081602 0.750460 F\n0.914565 0.378248 0.236506 F\n0.620595 0.085970 0.266775 F\n0.085970 0.620595 0.766775 F\n0.378248 0.914565 0.736506 F\n0.185064 0.527146 0.470195 F\n0.469896 0.815564 0.028481 F\n0.815564 0.469896 0.528481 F\n0.527146 0.185064 0.970195 F\n0.880220 0.785412 0.042186 F\n0.214440 0.124581 0.456053 F\n0.124581 0.214440 0.956053 F\n0.785412 0.880220 0.542186 F\n0.528202 0.749569 0.323724 F\n0.250715 0.474283 0.173449 F\n0.474283 0.250715 0.673449 F\n0.749569 0.528202 0.823724 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"U",
"F"
],
"chemical_system": "F-Na-U",
"density": 6.527230647922804,
"density_atomic": 0.07039872177262921,
"volume": 340.91528078470196,
"volume_molar": 8.554332533834993,
"formula_full": "Na2 U4 F18",
"formula_reduced": "NaU2F9",
"formula_anonymous": "AB2C9",
"energy": -173.86799979,
"energy_per_atom": -7.24449999125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.55199979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.021000Z",
"spacegroup": 9
},
{
"id": "mp-1216161",
"created_at": "2022-09-04T14:39:21.050485Z",
"structure_string": "Y2 Fe17 C2\n1.0\n4.294994 4.834726 0.000000\n-4.294994 4.834726 0.000000\n0.000000 0.957587 6.421976\nY Fe C\n2 17 2\ndirect\n0.345191 0.345191 0.337806 Y\n0.654809 0.654809 0.662194 Y\n0.096049 0.096049 0.096049 Fe\n0.903951 0.903951 0.903951 Fe\n0.656313 0.656313 0.148299 Fe\n0.656293 0.148615 0.657923 Fe\n0.148615 0.656293 0.657923 Fe\n0.343687 0.343687 0.851701 Fe\n0.343707 0.851385 0.342077 Fe\n0.851385 0.343707 0.342077 Fe\n0.711343 0.288657 0.000000 Fe\n0.285326 0.000489 0.714754 Fe\n0.999511 0.714674 0.285246 Fe\n0.714674 0.999511 0.285246 Fe\n0.000489 0.285326 0.714754 Fe\n0.288657 0.711343 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Y",
"Fe",
"C"
],
"chemical_system": "C-Fe-Y",
"density": 7.1674729083210185,
"density_atomic": 0.07873832887741518,
"volume": 266.70619378643573,
"volume_molar": 7.648296383551207,
"formula_full": "Y2 Fe17 C2",
"formula_reduced": "Y2Fe17C2",
"formula_anonymous": "A2B2C17",
"energy": -176.61004848999997,
"energy_per_atom": -8.410002309047618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.61004848999997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9578748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.654000Z",
"spacegroup": 12
}
]
}