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{
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"results": [
{
"id": "mp-1021418",
"created_at": "2022-09-04T14:42:07.239950Z",
"structure_string": "K2 Mg12 Sn2\n1.0\n5.264721 0.000000 0.000000\n0.000000 6.825920 0.000000\n0.000000 0.000000 11.733269\nK Mg Sn\n2 12 2\ndirect\n0.500000 0.500000 0.167698 K\n0.500000 0.000000 0.667698 K\n0.000000 0.231591 0.078079 Mg\n0.000000 0.768409 0.078079 Mg\n0.000000 0.500000 0.832753 Mg\n0.500000 0.245152 0.918316 Mg\n0.500000 0.754848 0.918316 Mg\n0.500000 0.500000 0.662603 Mg\n0.000000 0.731591 0.578079 Mg\n0.000000 0.268409 0.578079 Mg\n0.000000 0.000000 0.332753 Mg\n0.500000 0.745152 0.418316 Mg\n0.500000 0.254848 0.418316 Mg\n0.500000 0.000000 0.162603 Mg\n0.000000 0.500000 0.344156 Sn\n0.000000 0.000000 0.844156 Sn\n",
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{
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"formula_full": "Ba1 Hf1 Mg6",
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"updated_at": "2021-11-28T01:37:52.334000Z",
"spacegroup": 38
},
{
"id": "mp-1100365",
"created_at": "2022-09-04T14:41:31.033762Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n0.000000 0.000000 4.781983\n7.854605 0.000000 0.000000\n0.000000 14.032504 0.000000\nCa Sn S\n4 4 12\ndirect\n0.441086 0.823206 0.500000 Ca\n0.558914 0.323206 0.500000 Ca\n0.255077 0.218184 0.000000 Ca\n0.744923 0.718184 0.000000 Ca\n0.056470 0.559984 0.712763 Sn\n0.056470 0.559984 0.287237 Sn\n0.943530 0.059984 0.287237 Sn\n0.943530 0.059984 0.712763 Sn\n0.059491 0.501870 0.500000 S\n0.940509 0.001870 0.500000 S\n0.245876 0.558826 0.000000 S\n0.754124 0.058826 0.000000 S\n0.445405 0.079647 0.651486 S\n0.445405 0.079647 0.348514 S\n0.554595 0.579647 0.348514 S\n0.554595 0.579647 0.651486 S\n0.036566 0.814277 0.821174 S\n0.036566 0.814277 0.178826 S\n0.963434 0.314277 0.178826 S\n0.963434 0.314277 0.821174 S\n",
"nsites": 20,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.2133110170767902,
"density_atomic": 0.0379456890404115,
"volume": 527.0690954827661,
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"formula_full": "Ca4 Sn4 S12",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -96.26360483,
"energy_per_atom": -4.8131802415000005,
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"updated_at": "2021-11-28T01:35:19.777000Z",
"spacegroup": 26
},
{
"id": "mp-1094188",
"created_at": "2022-09-04T14:39:33.225447Z",
"structure_string": "Mg1 Sb1\n1.0\n0.000000 2.975876 2.975876\n2.975876 0.000000 2.975876\n2.975876 2.975876 0.000000\nMg Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
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"elements": [
"Mg",
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],
"chemical_system": "Mg-Sb",
"density": 4.60172617165784,
"density_atomic": 0.03794508301684345,
"volume": 52.70775133400603,
"volume_molar": 15.870674883823106,
"formula_full": "Mg1 Sb1",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:34:38.711000Z",
"spacegroup": 225
},
{
"id": "mp-29985",
"created_at": "2022-09-04T14:47:12.116033Z",
"structure_string": "Li2 Nb12 Cl38\n1.0\n6.881725 0.000000 0.000000\n0.000000 6.954007 0.000000\n0.000000 0.000000 28.636496\nLi Nb Cl\n2 12 38\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.287558 0.340778 0.107041 Nb\n0.712442 0.340778 0.392959 Nb\n0.287558 0.659222 0.892959 Nb\n0.712442 0.659222 0.607041 Nb\n0.712442 0.659222 0.892959 Nb\n0.287558 0.659222 0.607041 Nb\n0.712442 0.340778 0.107041 Nb\n0.287558 0.340778 0.392959 Nb\n0.500000 0.778814 0.810075 Nb\n0.500000 0.778814 0.689925 Nb\n0.500000 0.221186 0.189925 Nb\n0.500000 0.221186 0.310075 Nb\n0.253854 0.617828 0.057248 Cl\n0.746146 0.617828 0.442752 Cl\n0.253854 0.382172 0.942752 Cl\n0.746146 0.382172 0.557248 Cl\n0.746146 0.382172 0.942752 Cl\n0.253854 0.382172 0.557248 Cl\n0.746146 0.617828 0.057248 Cl\n0.253854 0.617828 0.442752 Cl\n0.000000 0.798476 0.942318 Cl\n0.000000 0.798476 0.557682 Cl\n0.500000 0.545591 0.344681 Cl\n0.500000 0.545591 0.155319 Cl\n0.500000 0.454409 0.655319 Cl\n0.500000 0.454409 0.844681 Cl\n0.249693 0.038042 0.348918 Cl\n0.750307 0.038042 0.151082 Cl\n0.249693 0.961958 0.651082 Cl\n0.750307 0.961958 0.848918 Cl\n0.750307 0.961958 0.651082 Cl\n0.249693 0.961958 0.848918 Cl\n0.750307 0.038042 0.348918 Cl\n0.249693 0.038042 0.151082 Cl\n0.500000 0.173072 0.447345 Cl\n0.500000 0.173072 0.052655 Cl\n0.500000 0.826928 0.552655 Cl\n0.500000 0.826928 0.947345 Cl\n0.500000 0.946160 0.250000 Cl\n0.500000 0.053840 0.750000 Cl\n0.265040 0.357628 0.250000 Cl\n0.734960 0.357628 0.250000 Cl\n0.265040 0.642372 0.750000 Cl\n0.734960 0.642372 0.750000 Cl\n0.000000 0.470906 0.346148 Cl\n0.000000 0.470906 0.153852 Cl\n0.000000 0.529094 0.653852 Cl\n0.000000 0.529094 0.846148 Cl\n0.000000 0.201524 0.442318 Cl\n0.000000 0.201524 0.057682 Cl\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Nb",
"Cl"
],
"chemical_system": "Cl-Li-Nb",
"density": 3.000147530278175,
"density_atomic": 0.037944691850137095,
"volume": 1370.4156619685955,
"volume_molar": 15.870838492468193,
"formula_full": "Li2 Nb12 Cl38",
"formula_reduced": "LiNb6Cl19",
"formula_anonymous": "AB6C19",
"energy": -288.10754532,
"energy_per_atom": -5.540529717692308,
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"band_gap": 0.6025999999999998,
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"updated_at": "2021-11-28T01:37:57.718000Z",
"spacegroup": 51
},
{
"id": "mp-1027647",
"created_at": "2022-09-04T14:46:12.010125Z",
"structure_string": "Mo2 W2 S8\n1.0\n1.595873 -2.764133 0.000000\n1.595873 2.764133 0.000000\n0.000000 0.000000 35.847065\nMo W S\n2 2 8\ndirect\n0.000000 0.000000 0.093906 Mo\n0.333333 0.666667 0.281781 Mo\n0.000000 0.000000 0.469630 W\n0.333333 0.666667 0.657550 W\n0.000000 0.000000 0.325470 S\n0.000000 0.000000 0.701438 S\n0.333333 0.666667 0.050248 S\n0.333333 0.666667 0.425812 S\n0.333333 0.666667 0.137589 S\n0.333333 0.666667 0.513530 S\n0.000000 0.000000 0.238130 S\n0.000000 0.000000 0.613664 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-W",
"density": 4.284902753857465,
"density_atomic": 0.03794376169330267,
"volume": 316.25752072225566,
"volume_molar": 15.871227551650339,
"formula_full": "Mo2 W2 S8",
"formula_reduced": "MoWS4",
"formula_anonymous": "ABC4",
"energy": -94.8072757,
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"energy_uncorrected": -90.7832757,
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"updated_at": "2021-11-28T01:37:24.917000Z",
"spacegroup": 156
},
{
"id": "mp-974332",
"created_at": "2022-09-04T14:42:13.510964Z",
"structure_string": "S3 Br1\n1.0\n-1.768974 1.768974 8.422056\n1.768974 -1.768974 8.422056\n1.768974 1.768974 -8.422056\nS Br\n3 1\ndirect\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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],
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"density": 2.7738627693960374,
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"formula_full": "S3 Br1",
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"updated_at": "2021-11-28T01:35:40.144000Z",
"spacegroup": 139
},
{
"id": "mp-570876",
"created_at": "2022-09-04T14:45:10.156743Z",
"structure_string": "Na4 Nd4 Ga16 Se32\n1.0\n0.000000 10.694703 10.722567\n6.435143 0.000000 10.722567\n6.435143 10.694703 0.000000\nNa Nd Ga Se\n4 4 16 32\ndirect\n0.496626 0.496626 0.003374 Na\n0.003374 0.003374 0.496626 Na\n0.246626 0.246626 0.753374 Na\n0.753374 0.753374 0.246626 Na\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Nd\n0.741247 0.013991 0.488088 Ga\n0.155444 0.596341 0.984702 Ga\n0.756673 0.488088 0.013991 Ga\n0.265298 0.986487 0.094556 Ga\n0.508753 0.236009 0.761912 Ga\n0.653659 0.094556 0.986487 Ga\n0.488088 0.756673 0.741247 Ga\n0.984702 0.263513 0.155444 Ga\n0.094556 0.653659 0.265298 Ga\n0.596341 0.155444 0.263513 Ga\n0.761912 0.493327 0.508753 Ga\n0.263513 0.984702 0.596341 Ga\n0.236009 0.508753 0.493327 Ga\n0.013991 0.741247 0.756673 Ga\n0.493327 0.761912 0.236009 Ga\n0.986487 0.265298 0.653659 Ga\n0.220240 0.703179 0.534896 Se\n0.036081 0.039813 0.718458 Se\n0.442178 0.306891 0.476149 Se\n0.718458 0.205648 0.036081 Se\n0.708315 0.715104 0.546821 Se\n0.475219 0.773851 0.943109 Se\n0.531542 0.044352 0.213919 Se\n0.967168 0.276271 0.968333 Se\n0.039813 0.036081 0.205648 Se\n0.774781 0.476149 0.306891 Se\n0.029760 0.546821 0.715104 Se\n0.282832 0.973729 0.281667 Se\n0.541685 0.534896 0.703179 Se\n0.276271 0.967168 0.788228 Se\n0.973729 0.282832 0.461772 Se\n0.205648 0.718458 0.039813 Se\n0.807822 0.943109 0.773851 Se\n0.788228 0.968333 0.276271 Se\n0.476149 0.774781 0.442178 Se\n0.943109 0.807822 0.475219 Se\n0.773851 0.475219 0.807822 Se\n0.534896 0.541685 0.220240 Se\n0.968333 0.788228 0.967168 Se\n0.213919 0.210187 0.531542 Se\n0.715104 0.708315 0.029760 Se\n0.703179 0.220240 0.541685 Se\n0.281667 0.461772 0.282832 Se\n0.306891 0.442178 0.774781 Se\n0.044352 0.531542 0.210187 Se\n0.461772 0.281667 0.973729 Se\n0.546821 0.029760 0.708315 Se\n0.210187 0.213919 0.044352 Se\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Nd",
"Ga",
"Se"
],
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"density": 4.850573525801689,
"density_atomic": 0.037943058221258284,
"volume": 1475.8957929391413,
"volume_molar": 15.871521807448792,
"formula_full": "Na4 Nd4 Ga16 Se32",
"formula_reduced": "NaNd(GaSe2)4",
"formula_anonymous": "ABC4D8",
"energy": -250.95506858,
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"updated_at": "2021-11-28T01:36:47.318000Z",
"spacegroup": 70
},
{
"id": "mp-1197729",
"created_at": "2022-09-04T14:40:11.026025Z",
"structure_string": "Li8 Sm20 Sn28\n1.0\n6.211710 0.000000 0.000000\n0.000000 13.728416 0.000000\n0.000000 0.000000 17.307196\nLi Sm Sn\n8 20 28\ndirect\n0.110138 0.731064 0.728412 Li\n0.389862 0.268936 0.228412 Li\n0.610138 0.768936 0.271588 Li\n0.889862 0.231064 0.771588 Li\n0.423479 0.269230 0.519938 Li\n0.076521 0.730770 0.019938 Li\n0.923479 0.230770 0.480062 Li\n0.576521 0.769230 0.980062 Li\n0.144454 0.001563 0.764019 Sm\n0.355546 0.998437 0.264019 Sm\n0.644454 0.498437 0.235981 Sm\n0.855546 0.501563 0.735981 Sm\n0.355416 0.319590 0.040709 Sm\n0.144584 0.680410 0.540709 Sm\n0.855416 0.180410 0.959291 Sm\n0.644584 0.819590 0.459291 Sm\n0.361964 0.323799 0.717278 Sm\n0.138036 0.676201 0.217278 Sm\n0.861964 0.176201 0.282722 Sm\n0.638036 0.823799 0.782722 Sm\n0.640642 0.497437 0.517299 Sm\n0.859358 0.502563 0.017299 Sm\n0.140642 0.002563 0.482701 Sm\n0.359358 0.997437 0.982701 Sm\n0.651601 0.075286 0.623284 Sm\n0.848399 0.924714 0.123284 Sm\n0.151601 0.424714 0.376716 Sm\n0.348399 0.575286 0.876716 Sm\n0.092690 0.379370 0.878959 Sn\n0.407310 0.620630 0.378959 Sn\n0.592690 0.120630 0.121041 Sn\n0.907310 0.879370 0.621041 Sn\n0.138567 0.150541 0.622854 Sn\n0.361433 0.849459 0.122854 Sn\n0.638567 0.349459 0.377146 Sn\n0.861433 0.650541 0.877146 Sn\n0.138594 0.436848 0.564982 Sn\n0.361406 0.563152 0.064982 Sn\n0.638594 0.063152 0.435018 Sn\n0.861406 0.936848 0.935018 Sn\n0.151881 0.443876 0.188369 Sn\n0.348119 0.556124 0.688369 Sn\n0.651881 0.056124 0.811631 Sn\n0.848119 0.943876 0.311631 Sn\n0.201294 0.809486 0.871569 Sn\n0.298706 0.190514 0.371569 Sn\n0.701294 0.690514 0.128431 Sn\n0.798706 0.309486 0.628431 Sn\n0.322780 0.186636 0.877997 Sn\n0.177220 0.813364 0.377997 Sn\n0.822780 0.313364 0.122003 Sn\n0.677220 0.686636 0.622003 Sn\n0.610139 0.373641 0.879095 Sn\n0.889861 0.626359 0.379095 Sn\n0.110139 0.126359 0.120905 Sn\n0.389861 0.873641 0.620905 Sn\n",
"nsites": 56,
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"elements": [
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"Sm",
"Sn"
],
"chemical_system": "Li-Sm-Sn",
"density": 7.1855670021864055,
"density_atomic": 0.03794282932006758,
"volume": 1475.904696711222,
"volume_molar": 15.87161755703587,
"formula_full": "Li8 Sm20 Sn28",
"formula_reduced": "Li2Sm5Sn7",
"formula_anonymous": "A2B5C7",
"energy": -259.33514309,
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"updated_at": "2021-11-28T01:34:55.052000Z",
"spacegroup": 19
},
{
"id": "mp-556609",
"created_at": "2022-09-04T14:41:03.430704Z",
"structure_string": "K2 Sb2 P4 S12\n1.0\n7.877652 0.000000 0.000000\n0.000000 6.760634 0.000000\n0.000000 0.413519 9.897449\nK Sb P S\n2 2 4 12\ndirect\n0.445749 0.694737 0.492447 K\n0.945749 0.305263 0.507553 K\n0.736892 0.814607 0.018030 Sb\n0.236892 0.185393 0.981970 Sb\n0.932740 0.795652 0.301915 P\n0.649071 0.306401 0.828650 P\n0.149071 0.693599 0.171350 P\n0.432740 0.204348 0.698085 P\n0.359137 0.950045 0.807439 S\n0.035274 0.673084 0.981673 S\n0.249315 0.408050 0.730884 S\n0.535274 0.326916 0.018327 S\n0.836273 0.093132 0.829897 S\n0.336273 0.906868 0.170103 S\n0.749315 0.591950 0.269116 S\n0.859137 0.049955 0.192561 S\n0.513717 0.174126 0.511641 S\n0.734983 0.566702 0.752774 S\n0.013717 0.825874 0.488359 S\n0.234983 0.433298 0.247226 S\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Sb",
"P",
"S"
],
"chemical_system": "K-P-S-Sb",
"density": 2.6159207358715726,
"density_atomic": 0.037942199760336325,
"volume": 527.1175663596453,
"volume_molar": 15.871880908432123,
"formula_full": "K2 Sb2 P4 S12",
"formula_reduced": "KSb(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -97.32690246,
"energy_per_atom": -4.866345123,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.29090246,
"band_gap": 2.2731000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024797,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.861000Z",
"spacegroup": 4
},
{
"id": "mp-1185362",
"created_at": "2022-09-04T14:48:16.510788Z",
"structure_string": "Li1 Gd2 In1\n1.0\n0.000000 3.749474 3.749474\n3.749474 0.000000 3.749474\n3.749474 3.749474 0.000000\nLi Gd In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Gd",
"In"
],
"chemical_system": "Gd-In-Li",
"density": 6.871514418066923,
"density_atomic": 0.0379418896336983,
"volume": 105.42437497491895,
"volume_molar": 15.872010640849584,
"formula_full": "Li1 Gd2 In1",
"formula_reduced": "LiGd2In",
"formula_anonymous": "ABC2",
"energy": -33.93656625,
"energy_per_atom": -8.4841415625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.93656625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.8328339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.272000Z",
"spacegroup": 225
},
{
"id": "mp-1207008",
"created_at": "2022-09-04T14:39:11.152322Z",
"structure_string": "Li1 Mn1 Sb2\n1.0\n3.139943 0.000000 0.000000\n0.000000 3.139943 0.000000\n0.000000 0.000000 10.693308\nLi Mn Sb\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.247461 Sb\n0.500000 0.500000 0.752539 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Sb"
],
"chemical_system": "Li-Mn-Sb",
"density": 4.810178219356768,
"density_atomic": 0.03794061677915618,
"volume": 105.42791181501089,
"volume_molar": 15.872543124571564,
"formula_full": "Li1 Mn1 Sb2",
"formula_reduced": "LiMnSb2",
"formula_anonymous": "ABC2",
"energy": -18.47731139,
"energy_per_atom": -4.6193278475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.09331139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.919138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.682000Z",
"spacegroup": 123
}
]
}