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{
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"results": [
{
"id": "mp-1026606",
"created_at": "2022-09-04T14:39:24.368207Z",
"structure_string": "Rb1 Mg14 Sb1\n1.0\n6.526091 0.000000 0.000000\n-3.263046 5.651760 -0.000000\n0.000000 -0.000000 10.871537\nRb Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.172957 0.836478 0.125000 Mg\n0.161384 0.830691 0.625000 Mg\n0.663522 0.327043 0.125000 Mg\n0.669309 0.338616 0.625000 Mg\n0.663522 0.836478 0.125000 Mg\n0.669309 0.830691 0.625000 Mg\n0.338613 0.161387 0.386079 Mg\n0.338613 0.161387 0.863921 Mg\n0.338613 0.677227 0.386079 Mg\n0.338613 0.677227 0.863921 Mg\n0.822773 0.161387 0.386079 Mg\n0.822773 0.161387 0.863921 Mg\n0.833333 0.666667 0.369260 Mg\n0.833333 0.666667 0.880740 Mg\n0.166667 0.333333 0.625000 Sb\n",
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"formula_full": "Rb1 Mg14 Sb1",
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"spacegroup": 187
},
{
"id": "mp-1229140",
"created_at": "2022-09-04T14:40:57.980640Z",
"structure_string": "Ag2 Sn1 Bi1 Se4\n1.0\n13.673641 -2.061282 0.000000\n13.673641 2.061282 0.000000\n13.362906 0.000000 3.556697\nAg Sn Bi Se\n2 1 1 4\ndirect\n0.506559 0.506559 0.506559 Ag\n0.241741 0.241741 0.241741 Ag\n0.756715 0.756715 0.756715 Sn\n0.996102 0.996102 0.996102 Bi\n0.874672 0.874672 0.874672 Se\n0.620669 0.620669 0.620669 Se\n0.374517 0.374517 0.374517 Se\n0.129026 0.129026 0.129026 Se\n",
"nsites": 8,
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"elements": [
"Ag",
"Sn",
"Bi",
"Se"
],
"chemical_system": "Ag-Bi-Se-Sn",
"density": 7.1167003642172535,
"density_atomic": 0.03990171281364094,
"volume": 200.4926464526378,
"volume_molar": 15.092436728533745,
"formula_full": "Ag2 Sn1 Bi1 Se4",
"formula_reduced": "Ag2SnBiSe4",
"formula_anonymous": "ABC2D4",
"energy": -31.18890567,
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"updated_at": "2021-11-28T01:35:09.406000Z",
"spacegroup": 160
},
{
"id": "mp-4247",
"created_at": "2022-09-04T14:39:58.379969Z",
"structure_string": "Na2 Zn2 Sb2\n1.0\n4.461334 0.000000 0.000000\n0.000000 4.461334 0.000000\n0.000000 0.000000 7.555227\nNa Zn Sb\n2 2 2\ndirect\n0.000000 0.500000 0.344884 Na\n0.500000 0.000000 0.655116 Na\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.223225 Sb\n0.000000 0.500000 0.776775 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Zn",
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],
"chemical_system": "Na-Sb-Zn",
"density": 4.641406604783732,
"density_atomic": 0.03990012503949413,
"volume": 150.37546859968612,
"volume_molar": 15.093037312637833,
"formula_full": "Na2 Zn2 Sb2",
"formula_reduced": "NaZnSb",
"formula_anonymous": "ABC",
"energy": -15.62795999,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 7e-06,
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"updated_at": "2021-11-28T01:34:41.377000Z",
"spacegroup": 129
},
{
"id": "mp-1183873",
"created_at": "2022-09-04T14:46:36.791137Z",
"structure_string": "Ce1 Eu1 Zn2\n1.0\n0.000000 3.687111 3.687111\n3.687111 0.000000 3.687111\n3.687111 3.687111 0.000000\nCe Eu Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
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"elements": [
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"Eu",
"Zn"
],
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"density": 7.004805751998524,
"density_atomic": 0.0398998588308014,
"volume": 100.2509812619219,
"volume_molar": 15.093138012185403,
"formula_full": "Ce1 Eu1 Zn2",
"formula_reduced": "CeEuZn2",
"formula_anonymous": "ABC2",
"energy": -19.54290253,
"energy_per_atom": -4.8857256325,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:38.516000Z",
"spacegroup": 225
},
{
"id": "mp-9782",
"created_at": "2022-09-04T14:43:44.057924Z",
"structure_string": "K2 Ag6 Se4\n1.0\n2.215390 8.378586 0.000000\n-2.215390 8.378586 0.000000\n0.000000 3.857061 8.101523\nK Ag Se\n2 6 4\ndirect\n0.863891 0.863891 0.051302 K\n0.136109 0.136109 0.948698 K\n0.943806 0.943806 0.400336 Ag\n0.056194 0.056194 0.599664 Ag\n0.313366 0.313366 0.432429 Ag\n0.686634 0.686634 0.567571 Ag\n0.406378 0.406378 0.647168 Ag\n0.593622 0.593622 0.352832 Ag\n0.513941 0.513941 0.791320 Se\n0.486059 0.486059 0.208680 Se\n0.798018 0.798018 0.704227 Se\n0.201982 0.201982 0.295773 Se\n",
"nsites": 12,
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"elements": [
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"Ag",
"Se"
],
"chemical_system": "Ag-K-Se",
"density": 5.748900239186245,
"density_atomic": 0.03989915134452373,
"volume": 300.75827669570305,
"volume_molar": 15.09340564163793,
"formula_full": "K2 Ag6 Se4",
"formula_reduced": "KAg3Se2",
"formula_anonymous": "AB2C3",
"energy": -40.09795368,
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"updated_at": "2021-11-28T01:36:13.499000Z",
"spacegroup": 12
},
{
"id": "mp-1100368",
"created_at": "2022-09-04T14:47:20.515859Z",
"structure_string": "Ca4 Sn8 S20\n1.0\n-0.013623 -0.482744 8.517770\n9.901966 0.087900 0.848560\n3.612951 9.500875 0.998559\nCa Sn S\n4 8 20\ndirect\n0.179239 0.499843 0.696816 Ca\n0.820761 0.500157 0.303184 Ca\n0.355938 0.974738 0.783475 Ca\n0.644062 0.025262 0.216525 Ca\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.241383 0.753595 0.246546 Sn\n0.758617 0.246405 0.753454 Sn\n0.873446 0.800793 0.939001 Sn\n0.126554 0.199207 0.060999 Sn\n0.367410 0.302588 0.438011 Sn\n0.632590 0.697412 0.561989 Sn\n0.337678 0.010064 0.111820 S\n0.662322 0.989936 0.888180 S\n0.156549 0.491400 0.382136 S\n0.843451 0.508600 0.617864 S\n0.074845 0.838001 0.759258 S\n0.925155 0.161999 0.240742 S\n0.450863 0.294153 0.665728 S\n0.549137 0.705847 0.334272 S\n0.122135 0.772018 0.468829 S\n0.877865 0.227982 0.531171 S\n0.946821 0.799374 0.167883 S\n0.053179 0.200626 0.832117 S\n0.705105 0.941773 0.515158 S\n0.294895 0.058227 0.484842 S\n0.386366 0.726616 0.036373 S\n0.613634 0.273384 0.963627 S\n0.570662 0.332154 0.259988 S\n0.429338 0.667846 0.740012 S\n0.204324 0.444040 0.000416 S\n0.795676 0.555960 0.999584 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.6259285143278612,
"density_atomic": 0.0398989580840222,
"volume": 802.0259559814073,
"volume_molar": 15.093478750292496,
"formula_full": "Ca4 Sn8 S20",
"formula_reduced": "CaSn2S5",
"formula_anonymous": "AB2C5",
"energy": -156.13822955,
"energy_per_atom": -4.8793196734375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:04.690000Z",
"spacegroup": 2
},
{
"id": "mp-1194705",
"created_at": "2022-09-04T14:41:47.459766Z",
"structure_string": "Sr16 P56 Cl8\n1.0\n6.182404 7.393246 0.000000\n-6.182404 7.393246 0.000000\n0.000000 5.379211 21.934047\nSr P Cl\n16 56 8\ndirect\n0.858126 0.141874 0.750000 Sr\n0.141874 0.858126 0.250000 Sr\n0.280610 0.719390 0.750000 Sr\n0.719390 0.280610 0.250000 Sr\n0.736060 0.720371 0.612115 Sr\n0.279629 0.263940 0.887885 Sr\n0.263940 0.279629 0.387885 Sr\n0.720371 0.736060 0.112115 Sr\n0.333886 0.355183 0.606194 Sr\n0.644817 0.666114 0.893806 Sr\n0.666114 0.644817 0.393806 Sr\n0.355183 0.333886 0.106194 Sr\n0.112856 0.712370 0.946596 Sr\n0.287630 0.887144 0.553404 Sr\n0.887144 0.287630 0.053404 Sr\n0.712370 0.112856 0.446596 Sr\n0.861873 0.804369 0.747799 P\n0.195631 0.138127 0.752201 P\n0.138127 0.195631 0.252201 P\n0.804369 0.861873 0.247799 P\n0.021067 0.753169 0.668690 P\n0.246831 0.978933 0.831310 P\n0.978933 0.246831 0.331310 P\n0.753169 0.021067 0.168690 P\n0.972391 0.715093 0.826586 P\n0.284907 0.027609 0.673414 P\n0.027609 0.284907 0.173414 P\n0.715093 0.972391 0.326586 P\n0.719044 0.644426 0.755304 P\n0.355574 0.280956 0.744696 P\n0.280956 0.355574 0.244696 P\n0.644426 0.719044 0.255304 P\n0.076167 0.528685 0.699432 P\n0.471315 0.923833 0.800568 P\n0.923833 0.471315 0.300568 P\n0.528685 0.076167 0.199432 P\n0.045782 0.502059 0.806839 P\n0.497941 0.954218 0.693161 P\n0.954218 0.497941 0.193161 P\n0.502059 0.045782 0.306839 P\n0.879831 0.457611 0.758570 P\n0.542389 0.120169 0.741430 P\n0.120169 0.542389 0.241430 P\n0.457611 0.879831 0.258570 P\n0.680335 0.286700 0.582294 P\n0.713300 0.319665 0.917706 P\n0.319665 0.713300 0.417706 P\n0.286700 0.680335 0.082294 P\n0.234060 0.618109 0.510089 P\n0.381891 0.765940 0.989911 P\n0.765940 0.381891 0.489911 P\n0.618109 0.234060 0.010089 P\n0.064373 0.784421 0.087186 P\n0.215579 0.935627 0.412814 P\n0.935627 0.215579 0.912814 P\n0.784421 0.064373 0.587186 P\n0.799407 0.375714 0.637070 P\n0.624286 0.200593 0.862930 P\n0.200593 0.624286 0.362930 P\n0.375714 0.799407 0.137070 P\n0.010131 0.683709 0.507099 P\n0.316291 0.989869 0.992901 P\n0.989869 0.316291 0.492901 P\n0.683709 0.010131 0.007099 P\n0.011988 0.310862 0.591431 P\n0.689138 0.988012 0.908569 P\n0.988012 0.689138 0.408569 P\n0.310862 0.011988 0.091431 P\n0.000113 0.106604 0.557488 P\n0.893396 0.999887 0.942512 P\n0.999887 0.893396 0.442512 P\n0.106604 0.000113 0.057488 P\n0.825444 0.603788 0.997001 Cl\n0.396212 0.174556 0.502999 Cl\n0.174556 0.396212 0.002999 Cl\n0.603788 0.825444 0.497001 Cl\n0.368194 0.559554 0.865399 Cl\n0.440446 0.631806 0.634601 Cl\n0.631806 0.440446 0.134601 Cl\n0.559554 0.368194 0.365399 Cl\n",
"nsites": 80,
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"P",
"Cl"
],
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"density": 2.832326932065758,
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"volume": 2005.124316423132,
"volume_molar": 15.0939260934986,
"formula_full": "Sr16 P56 Cl8",
"formula_reduced": "Sr2P7Cl",
"formula_anonymous": "AB2C7",
"energy": -411.92905601,
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"updated_at": "2021-11-28T01:35:43.070000Z",
"spacegroup": 15
},
{
"id": "mp-22625",
"created_at": "2022-09-04T14:47:29.406043Z",
"structure_string": "Cr4 Cu2 Te8\n1.0\n0.000000 5.598218 5.598218\n5.598218 0.000000 5.598218\n5.598218 5.598218 0.000000\nCr Cu Te\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Cu\n0.367864 0.896408 0.367864 Te\n0.882136 0.882136 0.353592 Te\n0.353592 0.882136 0.882136 Te\n0.882136 0.882136 0.882136 Te\n0.896408 0.367864 0.367864 Te\n0.367864 0.367864 0.367864 Te\n0.367864 0.367864 0.896408 Te\n0.882136 0.353592 0.882136 Te\n",
"nsites": 14,
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"elements": [
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"Cu",
"Te"
],
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"density": 6.416375686428508,
"density_atomic": 0.03989776987968396,
"volume": 350.8968055662889,
"volume_molar": 15.093928252532452,
"formula_full": "Cr4 Cu2 Te8",
"formula_reduced": "Cr2CuTe4",
"formula_anonymous": "AB2C4",
"energy": -78.36615157,
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"updated_at": "2021-11-28T01:38:14.696000Z",
"spacegroup": 227
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{
"id": "mp-1219689",
"created_at": "2022-09-04T14:48:28.548134Z",
"structure_string": "Rb24 Cu4 Ag4 O16\n1.0\n9.144978 0.000000 0.000000\n0.000000 9.144978 0.000000\n0.000000 0.000000 14.385692\nRb Cu Ag O\n24 4 4 16\ndirect\n0.033999 0.061677 0.748047 Rb\n0.966001 0.938323 0.248047 Rb\n0.061677 0.966001 0.498047 Rb\n0.938323 0.033999 0.998047 Rb\n0.439969 0.463925 0.751480 Rb\n0.560031 0.536075 0.251480 Rb\n0.463925 0.560031 0.501480 Rb\n0.536075 0.439969 0.001480 Rb\n0.447389 0.055080 0.749879 Rb\n0.552611 0.944920 0.249879 Rb\n0.055080 0.552611 0.499879 Rb\n0.944920 0.447389 0.999879 Rb\n0.026398 0.472319 0.749892 Rb\n0.973602 0.527681 0.249892 Rb\n0.472319 0.973602 0.499892 Rb\n0.527681 0.026398 0.999892 Rb\n0.341887 0.263604 0.358734 Rb\n0.658113 0.736396 0.858734 Rb\n0.263604 0.658113 0.108734 Rb\n0.736396 0.341887 0.608734 Rb\n0.236440 0.153603 0.141272 Rb\n0.763560 0.846397 0.641272 Rb\n0.153603 0.763560 0.891272 Rb\n0.846397 0.236440 0.391272 Rb\n0.762667 0.738532 0.084350 Cu\n0.237333 0.261468 0.584350 Cu\n0.738532 0.237333 0.834350 Cu\n0.261468 0.762667 0.334350 Cu\n0.760676 0.737195 0.415460 Ag\n0.239324 0.262805 0.915460 Ag\n0.737195 0.239324 0.165460 Ag\n0.262805 0.760676 0.665460 Ag\n0.735519 0.436346 0.830978 O\n0.264481 0.563654 0.330978 O\n0.436346 0.264481 0.580978 O\n0.563654 0.735519 0.080978 O\n0.039970 0.763100 0.669278 O\n0.960030 0.236900 0.169278 O\n0.763100 0.960030 0.419278 O\n0.236900 0.039970 0.919278 O\n0.486344 0.759741 0.666531 O\n0.513656 0.240259 0.166531 O\n0.759741 0.513656 0.416531 O\n0.240259 0.486344 0.916531 O\n0.738331 0.037309 0.834100 O\n0.261669 0.962691 0.334100 O\n0.037309 0.261669 0.584100 O\n0.962691 0.738331 0.084100 O\n",
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"O"
],
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"volume_molar": 15.094048906686576,
"formula_full": "Rb24 Cu4 Ag4 O16",
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"spacegroup": 76
},
{
"id": "mp-1238773",
"created_at": "2022-09-04T14:39:48.490012Z",
"structure_string": "Mn1 O1\n1.0\n-1.733321 -3.007839 -0.001035\n-1.733321 3.007839 0.001035\n0.000000 -0.001928 -4.807558\nMn O\n1 1\ndirect\n0.666513 0.333487 0.057345 Mn\n0.333577 0.666423 0.056225 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 2.349830771018693,
"density_atomic": 0.03989715634710043,
"volume": 50.12888594365579,
"volume_molar": 15.09416036473403,
"formula_full": "Mn1 O1",
"formula_reduced": "MnO",
"formula_anonymous": "AB",
"energy": -17.343757189999998,
"energy_per_atom": -8.671878594999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.98875719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.870000Z",
"spacegroup": 187
},
{
"id": "mp-1201113",
"created_at": "2022-09-04T14:46:55.351512Z",
"structure_string": "Co4 Br12 N20\n1.0\n0.000000 0.000000 -6.366954\n0.000000 -7.699344 0.000000\n-18.406733 0.000000 0.000000\nCo Br N\n4 12 20\ndirect\n0.230931 0.750000 0.132610 Co\n0.269069 0.750000 0.632610 Co\n0.769069 0.250000 0.867390 Co\n0.730931 0.250000 0.367390 Co\n0.458898 0.750000 0.848090 Br\n0.041102 0.750000 0.348090 Br\n0.541102 0.250000 0.151910 Br\n0.958898 0.250000 0.651910 Br\n0.707228 0.537477 0.665282 Br\n0.792772 0.962523 0.165282 Br\n0.292772 0.037477 0.334718 Br\n0.207228 0.462523 0.834718 Br\n0.292772 0.462523 0.334718 Br\n0.207228 0.037477 0.834718 Br\n0.707228 0.962523 0.665282 Br\n0.792772 0.537477 0.165282 Br\n0.215031 0.750000 0.011472 N\n0.284969 0.750000 0.511472 N\n0.784969 0.250000 0.988528 N\n0.715031 0.250000 0.488528 N\n0.951475 0.750000 0.163058 N\n0.548525 0.750000 0.663058 N\n0.048525 0.250000 0.836942 N\n0.451475 0.250000 0.336942 N\n0.424215 0.750000 0.185138 N\n0.075785 0.750000 0.685138 N\n0.575785 0.250000 0.814862 N\n0.924215 0.250000 0.314862 N\n0.261692 0.884762 0.052124 N\n0.238308 0.615238 0.552124 N\n0.738308 0.384762 0.947876 N\n0.761692 0.115238 0.447876 N\n0.738308 0.115238 0.947876 N\n0.761692 0.384762 0.447876 N\n0.261692 0.615238 0.052124 N\n0.238308 0.884762 0.552124 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"Br",
"N"
],
"chemical_system": "Br-Co-N",
"density": 2.713907127053835,
"density_atomic": 0.03989701021617221,
"volume": 902.3232519164417,
"volume_molar": 15.094215650171533,
"formula_full": "Co4 Br12 N20",
"formula_reduced": "CoBr3N5",
"formula_anonymous": "AB3C5",
"energy": -183.34131602,
"energy_per_atom": -5.092814333888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.12131602,
"band_gap": 0.3681000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0010611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.389000Z",
"spacegroup": 62
},
{
"id": "mp-1238772",
"created_at": "2022-09-04T14:47:47.059020Z",
"structure_string": "Tm2 Mg2 S6\n1.0\n5.991995 3.551240 0.000000\n-5.991995 3.551240 0.000000\n0.000000 3.026693 5.889509\nTm Mg S\n2 2 6\ndirect\n0.200295 0.200295 0.686406 Tm\n0.799705 0.799705 0.313594 Tm\n0.336963 0.663037 0.000000 Mg\n0.663037 0.336963 0.000000 Mg\n0.111008 0.778889 0.803859 S\n0.888992 0.221111 0.196141 S\n0.221111 0.888992 0.196141 S\n0.778889 0.111008 0.803859 S\n0.461959 0.461959 0.259890 S\n0.538041 0.538041 0.740110 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"S"
],
"chemical_system": "Mg-S-Tm",
"density": 3.835026800798248,
"density_atomic": 0.03989692721665607,
"volume": 250.64586918426204,
"volume_molar": 15.094247051401723,
"formula_full": "Tm2 Mg2 S6",
"formula_reduced": "TmMgS3",
"formula_anonymous": "ABC3",
"energy": -52.17558768,
"energy_per_atom": -5.217558768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.15758768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.534000Z",
"spacegroup": 12
}
]
}