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"results": [
{
"id": "mp-753476",
"created_at": "2022-09-04T14:46:09.959181Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n-3.425347 5.077530 0.127028\n1.713731 -0.125099 7.291017\n5.771888 5.159409 0.075071\nLi Mn P O\n2 4 4 16\ndirect\n0.183308 0.981922 0.502088 Li\n0.683284 0.981909 0.002129 Li\n0.854986 0.630813 0.884079 Mn\n0.625015 0.400941 0.601959 Mn\n0.354974 0.630616 0.384167 Mn\n0.125078 0.401116 0.101976 Mn\n0.912305 0.730508 0.266673 P\n0.412345 0.730502 0.766677 P\n0.092798 0.265484 0.735485 P\n0.592830 0.265508 0.235445 P\n0.082526 0.581084 0.261231 O\n0.582500 0.581077 0.761255 O\n0.300015 0.384742 0.603014 O\n0.800024 0.384767 0.103005 O\n0.351050 0.789011 0.581496 O\n0.851042 0.789019 0.081479 O\n0.029354 0.880140 0.342412 O\n0.529380 0.880152 0.842411 O\n0.038875 0.079943 0.688860 O\n0.538885 0.079950 0.188878 O\n0.646400 0.243413 0.429803 O\n0.146403 0.243423 0.929802 O\n0.694619 0.626235 0.390260 O\n0.194610 0.626282 0.890226 O\n0.898174 0.384687 0.716800 O\n0.398162 0.384699 0.216816 O\n",
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"elements": [
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],
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"volume": 343.12361513780075,
"volume_molar": 7.947456570922704,
"formula_full": "Li2 Mn4 P4 O16",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -205.64423295,
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"total_magnetization": 8e-07,
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"updated_at": "2021-11-28T01:37:21.981000Z",
"spacegroup": 1
},
{
"id": "mp-753477",
"created_at": "2022-09-04T14:42:28.641560Z",
"structure_string": "Li12 Bi4 S12\n1.0\n16.141344 0.000000 0.000000\n0.000000 5.876395 0.000000\n0.000000 5.786762 6.017783\nLi Bi S\n12 4 12\ndirect\n0.691712 0.358957 0.176175 Li\n0.429293 0.707762 0.092504 Li\n0.929293 0.292238 0.407496 Li\n0.191712 0.641043 0.323825 Li\n0.688605 0.794044 0.232046 Li\n0.188605 0.205956 0.267954 Li\n0.811395 0.794044 0.732046 Li\n0.311395 0.205956 0.767954 Li\n0.808288 0.358957 0.676175 Li\n0.070707 0.707762 0.592504 Li\n0.570707 0.292238 0.907496 Li\n0.308288 0.641043 0.823825 Li\n0.911851 0.137185 0.087177 Bi\n0.411851 0.862815 0.412823 Bi\n0.588149 0.137185 0.587177 Bi\n0.088149 0.862815 0.912823 Bi\n0.910488 0.775874 0.993160 S\n0.253835 0.706820 0.041672 S\n0.418088 0.251003 0.977824 S\n0.753835 0.293180 0.458328 S\n0.918088 0.748997 0.522176 S\n0.410488 0.224126 0.506840 S\n0.589512 0.775874 0.493160 S\n0.081912 0.251003 0.477824 S\n0.246165 0.706820 0.541672 S\n0.581912 0.748997 0.022176 S\n0.746165 0.293180 0.958328 S\n0.089512 0.224126 0.006840 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Bi",
"S"
],
"chemical_system": "Bi-Li-S",
"density": 3.793476172347599,
"density_atomic": 0.049053594254556354,
"volume": 570.8042484042688,
"volume_molar": 12.276655465344685,
"formula_full": "Li12 Bi4 S12",
"formula_reduced": "Li3BiS3",
"formula_anonymous": "AB3C3",
"energy": -119.53448218,
"energy_per_atom": -4.269088649285714,
"energy_above_hull": null,
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"band_gap": 0.989,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.736000Z",
"spacegroup": 14
},
{
"id": "mp-753478",
"created_at": "2022-09-04T14:44:55.146172Z",
"structure_string": "Bi4 O4 F4\n1.0\n5.773102 0.000000 0.000000\n0.000000 5.817735 0.000000\n0.000000 0.861015 5.976401\nBi O F\n4 4 4\ndirect\n0.519443 0.289398 0.300243 Bi\n0.980557 0.789398 0.300243 Bi\n0.019443 0.210602 0.699757 Bi\n0.480557 0.710602 0.699757 Bi\n0.247491 0.010407 0.469360 O\n0.252509 0.510407 0.469360 O\n0.747491 0.489593 0.530640 O\n0.752509 0.989593 0.530640 O\n0.816124 0.135206 0.060763 F\n0.683876 0.635206 0.060763 F\n0.316124 0.364794 0.939237 F\n0.183876 0.864794 0.939237 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.073413969786634,
"density_atomic": 0.05978308888120453,
"volume": 200.72566045968784,
"volume_molar": 10.07331817860172,
"formula_full": "Bi4 O4 F4",
"formula_reduced": "BiOF",
"formula_anonymous": "ABC",
"energy": -69.36514025000001,
"energy_per_atom": -5.780428354166667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -64.76914025,
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"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.011000Z",
"spacegroup": 14
},
{
"id": "mp-753479",
"created_at": "2022-09-04T14:42:28.238707Z",
"structure_string": "Mn3 Fe3 O8\n1.0\n-3.051319 3.111663 4.089494\n3.051319 -3.111663 4.089494\n3.051319 3.111663 -4.089494\nMn Fe O\n3 3 8\ndirect\n0.626637 0.375449 0.251187 Mn\n0.004882 0.004882 0.000000 Mn\n0.124262 0.375449 0.748813 Mn\n0.624251 0.873865 0.249614 Fe\n0.249364 0.749364 0.500000 Fe\n0.624251 0.374637 0.750386 Fe\n0.386752 0.616021 0.229269 O\n0.422264 0.138076 0.284188 O\n0.831106 0.612840 0.218266 O\n0.853888 0.138076 0.715812 O\n0.860507 0.129860 0.269352 O\n0.386752 0.157483 0.770731 O\n0.860507 0.591155 0.730648 O\n0.394574 0.612840 0.781734 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.921779632951086,
"density_atomic": 0.09014015486778078,
"volume": 155.31368922690953,
"volume_molar": 6.680863560566748,
"formula_full": "Mn3 Fe3 O8",
"formula_reduced": "Mn3Fe3O8",
"formula_anonymous": "A3B3C8",
"energy": -117.49699339,
"energy_per_atom": -8.392642385,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -100.22899339,
"band_gap": 0.0,
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"total_magnetization": 26.9999258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.205000Z",
"spacegroup": 44
},
{
"id": "mp-753480",
"created_at": "2022-09-04T14:44:58.280671Z",
"structure_string": "Li1 V3 O8\n1.0\n1.761169 6.260218 0.000000\n-1.761169 6.260218 0.000000\n0.000000 2.058032 6.632300\nLi V O\n1 3 8\ndirect\n0.087931 0.087931 0.694629 Li\n0.304134 0.304134 0.342636 V\n0.384808 0.384808 0.767486 V\n0.602331 0.602331 0.267587 V\n0.114230 0.114230 0.342752 O\n0.251918 0.251918 0.594624 O\n0.349529 0.349529 0.019322 O\n0.444754 0.444754 0.323942 O\n0.527988 0.527988 0.680502 O\n0.635039 0.635039 0.026032 O\n0.759672 0.759672 0.301192 O\n0.864666 0.864666 0.713197 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.267352049412618,
"density_atomic": 0.08205340323749707,
"volume": 146.2462192490292,
"volume_molar": 7.33929431612896,
"formula_full": "Li1 V3 O8",
"formula_reduced": "LiV3O8",
"formula_anonymous": "AB3C8",
"energy": -95.75964525,
"energy_per_atom": -7.9799704375000005,
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"updated_at": "2021-11-28T01:36:45.201000Z",
"spacegroup": 8
},
{
"id": "mp-753481",
"created_at": "2022-09-04T14:43:11.672931Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n-0.000001 5.559958 0.000000\n0.000014 -0.000001 7.930272\n5.789551 -0.000001 0.000011\nLi Ni P O\n4 4 4 16\ndirect\n0.000005 0.999995 0.000000 Li\n0.499995 0.500005 0.500000 Li\n0.499995 0.999995 0.000000 Li\n0.000005 0.500005 0.500000 Li\n0.250000 0.750000 0.750000 Ni\n0.250000 0.750000 0.250000 Ni\n0.750000 0.250000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.250000 0.120300 0.500000 P\n0.750000 0.620324 0.000001 P\n0.250000 0.379699 0.999999 P\n0.750000 0.879677 0.499999 P\n0.249999 0.011619 0.276998 O\n0.749999 0.511633 0.776981 O\n0.250001 0.488381 0.777000 O\n0.750000 0.988366 0.276983 O\n0.250000 0.011620 0.723002 O\n0.750000 0.511633 0.223016 O\n0.250001 0.488382 0.223003 O\n0.750001 0.988366 0.723020 O\n0.020853 0.239404 0.499999 O\n0.520842 0.739396 0.000000 O\n0.479147 0.239404 0.499999 O\n0.979157 0.739397 0.999998 O\n0.020853 0.260594 0.000001 O\n0.520843 0.760604 0.500002 O\n0.479147 0.260595 0.000002 O\n0.979158 0.760605 0.499999 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 4.178936122417365,
"density_atomic": 0.10968659452865703,
"volume": 255.2727625497083,
"volume_molar": 5.4903161009585695,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.58908406,
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"energy_above_hull": null,
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"energy_uncorrected": -174.43308406,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.933000Z",
"spacegroup": 74
},
{
"id": "mp-753482",
"created_at": "2022-09-04T14:42:02.669181Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n0.000038 -1.520454 2.489762\n-1.710435 4.202025 2.566176\n-5.108509 0.070069 0.042966\nLi Mn Co O\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Co\n0.000006 0.779926 0.730344 O\n0.999994 0.220074 0.269656 O\n0.500008 0.236890 0.720195 O\n0.499992 0.763110 0.279806 O\n",
"nsites": 8,
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.3637237955469805,
"density_atomic": 0.10963794033393261,
"volume": 72.96744152283226,
"volume_molar": 5.4927525468445575,
"formula_full": "Li2 Mn1 Co1 O4",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy": -55.25581404,
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"updated_at": "2021-11-28T01:35:35.786000Z",
"spacegroup": 10
},
{
"id": "mp-753483",
"created_at": "2022-09-04T14:40:44.166523Z",
"structure_string": "Co6 Ni2 O16\n1.0\n-2.803121 1.616159 4.576230\n-5.637344 3.274364 -4.609875\n-2.818215 -4.898470 0.008539\nCo Ni O\n6 2 16\ndirect\n0.250135 0.250386 0.749688 Co\n0.749877 0.749608 0.250316 Co\n0.499929 0.000028 0.999988 Co\n0.000029 0.499980 0.500021 Co\n0.749853 0.250444 0.749813 Co\n0.250161 0.749570 0.250188 Co\n0.500076 0.999974 0.499917 Ni\n0.999967 0.499986 0.000052 Ni\n0.500180 0.764208 0.029305 O\n0.999734 0.264535 0.526434 O\n0.499681 0.235844 0.970664 O\n0.000407 0.735427 0.473599 O\n0.999979 0.734996 0.027677 O\n0.500123 0.234948 0.526807 O\n0.221210 0.514104 0.248636 O\n0.723294 0.014561 0.749793 O\n0.778571 0.513907 0.248948 O\n0.276635 0.014867 0.749785 O\n0.221403 0.486037 0.751217 O\n0.723378 0.985174 0.250021 O\n0.778812 0.485876 0.751380 O\n0.276663 0.985485 0.250222 O\n0.999862 0.265001 0.972412 O\n0.500041 0.765054 0.473114 O\n",
"nsites": 24,
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],
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"density": 4.773459062084095,
"density_atomic": 0.0949019316066149,
"volume": 252.8926397355556,
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"formula_full": "Co6 Ni2 O16",
"formula_reduced": "Co3NiO8",
"formula_anonymous": "AB3C8",
"energy": -155.79726153,
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"updated_at": "2021-11-28T01:35:11.977000Z",
"spacegroup": 166
},
{
"id": "mp-753484",
"created_at": "2022-09-04T14:47:29.040042Z",
"structure_string": "Cr4 O4 F4\n1.0\n3.054111 0.000000 0.000000\n0.000000 4.863818 0.000000\n0.000000 0.000000 9.638383\nCr O F\n4 4 4\ndirect\n0.250000 0.910743 0.379545 Cr\n0.750000 0.089257 0.620455 Cr\n0.750000 0.410743 0.120455 Cr\n0.250000 0.589257 0.879545 Cr\n0.750000 0.786957 0.487676 O\n0.250000 0.213043 0.512324 O\n0.250000 0.286957 0.012324 O\n0.750000 0.713043 0.987676 O\n0.750000 0.077492 0.256668 F\n0.250000 0.922508 0.743332 F\n0.250000 0.577492 0.243332 F\n0.750000 0.422508 0.756668 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.035818186970041,
"density_atomic": 0.08381368458508466,
"volume": 143.17471018492247,
"volume_molar": 7.185152150048405,
"formula_full": "Cr4 O4 F4",
"formula_reduced": "CrOF",
"formula_anonymous": "ABC",
"energy": -96.70812422,
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"updated_at": "2021-11-28T01:38:13.943000Z",
"spacegroup": 62
},
{
"id": "mp-753485",
"created_at": "2022-09-04T14:44:25.352661Z",
"structure_string": "Li4 Mn4 F16\n1.0\n5.194370 0.000000 0.000000\n0.000000 5.756467 0.000000\n0.000000 0.000000 9.650373\nLi Mn F\n4 4 16\ndirect\n0.004749 0.012881 0.989745 Li\n0.504749 0.512881 0.510255 Li\n0.495251 0.012881 0.489745 Li\n0.995251 0.512881 0.010255 Li\n0.535109 0.167899 0.148804 Mn\n0.035109 0.667899 0.351196 Mn\n0.964891 0.167899 0.648804 Mn\n0.464891 0.667899 0.851196 Mn\n0.286635 0.770994 0.011136 F\n0.232848 0.260935 0.059726 F\n0.858492 0.533556 0.205685 F\n0.835371 0.016806 0.197849 F\n0.335371 0.516806 0.302151 F\n0.358492 0.033556 0.294315 F\n0.732848 0.760935 0.440274 F\n0.786635 0.270994 0.488864 F\n0.213365 0.770994 0.511136 F\n0.267152 0.260935 0.559726 F\n0.641508 0.533556 0.705685 F\n0.664629 0.016806 0.697849 F\n0.164629 0.516806 0.802151 F\n0.141508 0.033556 0.794315 F\n0.767152 0.760935 0.940274 F\n0.713365 0.270994 0.988864 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.1736149679518664,
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"volume": 288.55792124099355,
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"formula_full": "Li4 Mn4 F16",
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"formula_anonymous": "ABC4",
"energy": -142.95901987,
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"updated_at": "2021-11-28T01:36:44.685000Z",
"spacegroup": 33
},
{
"id": "mp-753486",
"created_at": "2022-09-04T14:40:19.804108Z",
"structure_string": "Ba2 Ca2 I8\n1.0\n-4.987513 5.493367 5.527352\n4.987513 -5.493367 5.527352\n4.987513 5.493367 -5.527352\nBa Ca I\n2 2 8\ndirect\n0.020536 0.750000 0.270536 Ba\n0.979464 0.250000 0.729464 Ba\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.298638 0.567117 0.731521 I\n0.213792 0.019864 0.733656 I\n0.786208 0.519864 0.806072 I\n0.664404 0.932883 0.731521 I\n0.335596 0.067117 0.268479 I\n0.786208 0.980136 0.266344 I\n0.213792 0.480136 0.193928 I\n0.701362 0.432883 0.268479 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 3.7556438522552207,
"density_atomic": 0.019809863224298906,
"volume": 605.7588517461706,
"volume_molar": 30.399708931928426,
"formula_full": "Ba2 Ca2 I8",
"formula_reduced": "BaCaI4",
"formula_anonymous": "ABC4",
"energy": -43.09648099,
"energy_per_atom": -3.5913734158333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.06448099,
"band_gap": 3.3934,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.097000Z",
"spacegroup": 74
},
{
"id": "mp-753487",
"created_at": "2022-09-04T14:47:08.054500Z",
"structure_string": "Li1 Co1 C2 O6\n1.0\n2.482458 4.343402 0.000000\n-2.482458 4.343402 0.000000\n0.000000 2.655163 5.536334\nLi Co C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.599189 0.599189 0.217514 C\n0.400811 0.400811 0.782486 C\n0.294574 0.746089 0.237115 O\n0.253911 0.705426 0.762885 O\n0.751416 0.751416 0.200217 O\n0.248584 0.248584 0.799783 O\n0.746089 0.294574 0.237115 O\n0.705426 0.253911 0.762885 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 2.585506124861621,
"density_atomic": 0.08375982959965314,
"volume": 119.38897258742048,
"volume_molar": 7.189771981132276,
"formula_full": "Li1 Co1 C2 O6",
"formula_reduced": "LiCo(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -74.19089906,
"energy_per_atom": -7.419089906000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.43089906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0012458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.166000Z",
"spacegroup": 12
}
]
}