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{
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"results": [
{
"id": "mp-669359",
"created_at": "2022-09-04T14:43:46.572784Z",
"structure_string": "K4 Nd12 Te32\n1.0\n12.954756 0.000000 0.000000\n0.000000 9.041418 0.000000\n0.000000 2.508746 14.280311\nK Nd Te\n4 12 32\ndirect\n0.587240 0.751831 0.534876 K\n0.412760 0.248169 0.465124 K\n0.087240 0.748169 0.465124 K\n0.912760 0.251831 0.534876 K\n0.583579 0.410313 0.853729 Nd\n0.750517 0.082177 0.152026 Nd\n0.250517 0.417823 0.847974 Nd\n0.916421 0.910313 0.853729 Nd\n0.914400 0.426465 0.851753 Nd\n0.249483 0.917823 0.847974 Nd\n0.085600 0.573535 0.148247 Nd\n0.416421 0.589687 0.146271 Nd\n0.083579 0.089687 0.146271 Nd\n0.585600 0.926465 0.851753 Nd\n0.749483 0.582177 0.152026 Nd\n0.414400 0.073535 0.148247 Nd\n0.095594 0.281478 0.323331 Te\n0.085183 0.646518 0.916496 Te\n0.420373 0.651957 0.914026 Te\n0.079627 0.151957 0.914026 Te\n0.245210 0.850909 0.079661 Te\n0.904406 0.718522 0.676669 Te\n0.254790 0.350909 0.079661 Te\n0.751258 0.969720 0.678105 Te\n0.579627 0.348043 0.085974 Te\n0.230304 0.218244 0.667887 Te\n0.414817 0.146518 0.916496 Te\n0.419172 0.477025 0.673607 Te\n0.080828 0.977025 0.673607 Te\n0.269696 0.718244 0.667887 Te\n0.748742 0.469720 0.678105 Te\n0.079868 0.455001 0.674113 Te\n0.769696 0.781756 0.332113 Te\n0.251258 0.530280 0.321895 Te\n0.595594 0.218522 0.676669 Te\n0.920132 0.544999 0.325887 Te\n0.745210 0.649091 0.920339 Te\n0.580828 0.522975 0.326393 Te\n0.730304 0.281756 0.332113 Te\n0.585183 0.853482 0.083504 Te\n0.248742 0.030280 0.321895 Te\n0.579868 0.044999 0.325887 Te\n0.754790 0.149091 0.920339 Te\n0.919172 0.022975 0.326393 Te\n0.420132 0.955001 0.674113 Te\n0.404406 0.781478 0.323331 Te\n0.920373 0.848043 0.085974 Te\n0.914817 0.353482 0.083504 Te\n",
"nsites": 48,
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"elements": [
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"Nd",
"Te"
],
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"volume": 1672.6437463518644,
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"formula_full": "K4 Nd12 Te32",
"formula_reduced": "KNd3Te8",
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"updated_at": "2021-11-28T01:36:16.844000Z",
"spacegroup": 14
},
{
"id": "mp-1218955",
"created_at": "2022-09-04T14:39:28.926560Z",
"structure_string": "Sn3 Bi9 Te12\n1.0\n2.221032 24.965506 0.000000\n-2.221032 24.965506 0.000000\n0.000000 1.123732 7.541575\nSn Bi Te\n3 9 12\ndirect\n0.937643 0.937643 0.060275 Sn\n0.437375 0.437375 0.560004 Sn\n0.560100 0.560100 0.437562 Sn\n0.060232 0.060232 0.940201 Bi\n0.731232 0.731232 0.934900 Bi\n0.231705 0.231705 0.434908 Bi\n0.266050 0.266050 0.064422 Bi\n0.766400 0.766400 0.565490 Bi\n0.854374 0.854374 0.809241 Bi\n0.354442 0.354442 0.310537 Bi\n0.143999 0.143999 0.188271 Bi\n0.642508 0.642508 0.691343 Bi\n0.103694 0.103694 0.560470 Te\n0.603507 0.603507 0.061208 Te\n0.893837 0.893837 0.439687 Te\n0.393774 0.393774 0.939898 Te\n0.470310 0.470310 0.193707 Te\n0.969848 0.969848 0.695825 Te\n0.526074 0.526074 0.803547 Te\n0.026491 0.026491 0.308001 Te\n0.317264 0.317264 0.683245 Te\n0.817267 0.817267 0.182869 Te\n0.180025 0.180025 0.818007 Te\n0.679937 0.679937 0.316383 Te\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sn",
"Bi",
"Te"
],
"chemical_system": "Bi-Sn-Te",
"density": 7.481530596102346,
"density_atomic": 0.028696174401518046,
"volume": 836.3484157919804,
"volume_molar": 20.985866184592968,
"formula_full": "Sn3 Bi9 Te12",
"formula_reduced": "SnBi3Te4",
"formula_anonymous": "AB3C4",
"energy": -92.76977096,
"energy_per_atom": -3.8654071233333336,
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"updated_at": "2021-11-28T01:34:25.591000Z",
"spacegroup": 8
},
{
"id": "mp-866286",
"created_at": "2022-09-04T14:39:37.949432Z",
"structure_string": "Ac1 Mg1\n1.0\n4.115365 0.000000 0.000000\n0.000000 4.115365 0.000000\n0.000000 0.000000 4.115365\nAc Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 2,
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"elements": [
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"density": 5.987219052127263,
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"volume": 69.69876440108624,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.008000Z",
"spacegroup": 221
},
{
"id": "mp-8755",
"created_at": "2022-09-04T14:48:24.437784Z",
"structure_string": "K4 Na4 Te4\n1.0\n5.151146 0.000000 0.000000\n0.000000 8.646825 0.000000\n0.000000 0.000000 9.389340\nK Na Te\n4 4 4\ndirect\n0.750000 0.485222 0.315432 K\n0.250000 0.014778 0.815432 K\n0.750000 0.985222 0.184568 K\n0.250000 0.514778 0.684568 K\n0.250000 0.644816 0.072726 Na\n0.250000 0.144816 0.427274 Na\n0.750000 0.355184 0.927274 Na\n0.750000 0.855184 0.572726 Na\n0.250000 0.776953 0.391785 Te\n0.250000 0.276953 0.108215 Te\n0.750000 0.723047 0.891785 Te\n0.750000 0.223047 0.608215 Te\n",
"nsites": 12,
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"elements": [
"K",
"Na",
"Te"
],
"chemical_system": "K-Na-Te",
"density": 3.012683509989368,
"density_atomic": 0.028693640413371295,
"volume": 418.21113762922795,
"volume_molar": 20.98771948502453,
"formula_full": "K4 Na4 Te4",
"formula_reduced": "KNaTe",
"formula_anonymous": "ABC",
"energy": -36.02121858,
"energy_per_atom": -3.0017682150000002,
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"updated_at": "2021-11-28T01:39:30.341000Z",
"spacegroup": 62
},
{
"id": "mp-1025574",
"created_at": "2022-09-04T14:46:10.291713Z",
"structure_string": "Te2 Mo1 W2 Se4\n1.0\n1.696128 -2.937780 0.000000\n1.696128 2.937780 0.000000\n0.000000 0.000000 31.474425\nTe Mo W Se\n2 1 2 4\ndirect\n0.000000 0.000000 0.059616 Te\n0.000000 0.000000 0.940384 Te\n0.333333 0.666667 0.000000 Mo\n0.000000 0.000000 0.768650 W\n0.000000 0.000000 0.231350 W\n0.333333 0.666667 0.715996 Se\n0.333333 0.666667 0.178651 Se\n0.333333 0.666667 0.821349 Se\n0.333333 0.666667 0.284004 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.477483311411618,
"density_atomic": 0.028693056628210135,
"volume": 313.6647348735748,
"volume_molar": 20.988146498408316,
"formula_full": "Te2 Mo1 W2 Se4",
"formula_reduced": "Te2Mo(WSe2)2",
"formula_anonymous": "AB2C2D4",
"energy": -63.6945551,
"energy_per_atom": -7.077172788888889,
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"updated_at": "2021-11-28T01:37:18.298000Z",
"spacegroup": 187
},
{
"id": "mp-542625",
"created_at": "2022-09-04T14:46:33.057487Z",
"structure_string": "Sr24 Ga8 Sb24\n1.0\n14.784144 0.000000 0.000000\n0.000000 11.837287 0.000000\n0.000000 7.804395 11.152683\nSr Ga Sb\n24 8 24\ndirect\n0.566802 0.922719 0.664140 Sr\n0.716653 0.596027 0.091412 Sr\n0.283347 0.403973 0.908588 Sr\n0.749873 0.136714 0.341999 Sr\n0.424553 0.649990 0.022953 Sr\n0.249873 0.863286 0.158001 Sr\n0.928886 0.860659 0.681638 Sr\n0.433198 0.077281 0.335860 Sr\n0.095425 0.618438 0.038060 Sr\n0.750127 0.136714 0.841999 Sr\n0.404575 0.618438 0.538060 Sr\n0.783347 0.596027 0.591412 Sr\n0.071114 0.139341 0.318362 Sr\n0.904575 0.381562 0.961940 Sr\n0.075447 0.649990 0.522953 Sr\n0.924553 0.350010 0.477047 Sr\n0.250127 0.863286 0.658001 Sr\n0.571114 0.860659 0.181638 Sr\n0.066802 0.077281 0.835860 Sr\n0.933198 0.922719 0.164140 Sr\n0.575447 0.350010 0.977047 Sr\n0.595425 0.381562 0.461940 Sr\n0.216653 0.403973 0.408588 Sr\n0.428886 0.139341 0.818362 Sr\n0.245069 0.129520 0.678337 Ga\n0.408766 0.371537 0.311533 Ga\n0.591234 0.628463 0.688467 Ga\n0.091234 0.371537 0.811533 Ga\n0.745069 0.870480 0.821663 Ga\n0.754931 0.870480 0.321663 Ga\n0.254931 0.129520 0.178337 Ga\n0.908766 0.628463 0.188467 Ga\n0.900538 0.844891 0.949561 Sb\n0.093566 0.609450 0.795584 Sb\n0.590378 0.885362 0.926500 Sb\n0.258520 0.889592 0.899451 Sb\n0.241480 0.889592 0.399451 Sb\n0.909622 0.885362 0.426500 Sb\n0.099462 0.155109 0.050439 Sb\n0.067369 0.650190 0.273582 Sb\n0.567369 0.349810 0.226418 Sb\n0.737678 0.633262 0.820850 Sb\n0.090378 0.114638 0.573500 Sb\n0.237678 0.366738 0.679150 Sb\n0.762322 0.633262 0.320850 Sb\n0.741480 0.110408 0.100549 Sb\n0.406434 0.609450 0.295584 Sb\n0.409622 0.114638 0.073500 Sb\n0.599462 0.844891 0.449561 Sb\n0.400538 0.155109 0.550439 Sb\n0.593566 0.390550 0.704416 Sb\n0.432631 0.650190 0.773582 Sb\n0.758520 0.110408 0.600549 Sb\n0.906434 0.390550 0.204416 Sb\n0.262322 0.366738 0.179150 Sb\n0.932631 0.349810 0.726418 Sb\n",
"nsites": 56,
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"elements": [
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"volume": 1951.765870836621,
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"formula_full": "Sr24 Ga8 Sb24",
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"energy": -217.1186172,
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"updated_at": "2021-11-28T01:37:37.155000Z",
"spacegroup": 14
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{
"id": "mp-1222741",
"created_at": "2022-09-04T14:45:13.864158Z",
"structure_string": "La2 Y2\n1.0\n1.838049 -3.183594 0.000000\n1.838049 3.183594 0.000000\n0.000000 0.000000 11.912622\nLa Y\n2 2\ndirect\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n",
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{
"id": "mp-27853",
"created_at": "2022-09-04T14:40:52.460107Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n-4.959805 4.959805 4.959805\n4.959805 -4.959805 4.959805\n4.959805 4.959805 -4.959805\nHg Te Br\n6 4 4\ndirect\n0.936108 0.186108 0.750000 Hg\n0.250000 0.563893 0.313892 Hg\n0.313893 0.250000 0.563892 Hg\n0.750000 0.936108 0.186107 Hg\n0.186107 0.750000 0.936107 Hg\n0.563893 0.313893 0.250000 Hg\n0.500000 0.000000 0.955581 Te\n0.000000 0.955581 0.500000 Te\n0.544419 0.544419 0.544419 Te\n0.955581 0.500000 0.000000 Te\n0.500000 0.000000 0.490298 Br\n0.000000 0.490298 0.500000 Br\n0.490298 0.500000 0.000000 Br\n0.009702 0.009702 0.009702 Br\n",
"nsites": 14,
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"elements": [
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"volume": 488.0381785192184,
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"formula_full": "Hg6 Te4 Br4",
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{
"id": "mp-850083",
"created_at": "2022-09-04T14:43:46.533693Z",
"structure_string": "Fe8 S10\n1.0\n-0.120379 7.887002 0.229861\n0.291197 -0.169225 10.063420\n7.888703 0.131885 -0.390317\nFe S\n8 10\ndirect\n0.096647 0.996191 0.292742 Fe\n0.204666 0.994885 0.595434 Fe\n0.294013 0.004407 0.900478 Fe\n0.401795 0.005803 0.203116 Fe\n0.903016 0.996317 0.706997 Fe\n0.794738 0.994893 0.404014 Fe\n0.706052 0.004374 0.099950 Fe\n0.597987 0.005584 0.797342 Fe\n0.997677 0.118506 0.502932 S\n0.201111 0.125361 0.108110 S\n0.297941 0.876178 0.386213 S\n0.391168 0.122954 0.704217 S\n0.501975 0.881771 0.996940 S\n0.893467 0.873569 0.203016 S\n0.795042 0.125115 0.898859 S\n0.705418 0.876180 0.607125 S\n0.605448 0.123881 0.301438 S\n0.109837 0.874031 0.791077 S\n",
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{
"id": "mp-1183070",
"created_at": "2022-09-04T14:42:58.283243Z",
"structure_string": "Ac2 Tl1 Sn1\n1.0\n0.000000 4.115931 4.115931\n4.115931 0.000000 4.115931\n4.115931 4.115931 0.000000\nAc Tl Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sn\n",
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{
"id": "mp-1025779",
"created_at": "2022-09-04T14:46:22.558958Z",
"structure_string": "Te2 Mo2 W1 Se4\n1.0\n1.698759 -2.942338 0.000000\n1.698759 2.942338 0.000000\n0.000000 0.000000 31.390613\nTe Mo W Se\n2 2 1 4\ndirect\n0.666667 0.333333 0.518732 Te\n0.666667 0.333333 0.637922 Te\n0.333333 0.666667 0.115654 Mo\n0.333333 0.666667 0.578337 Mo\n0.666667 0.333333 0.346966 W\n0.333333 0.666667 0.399629 Se\n0.666667 0.333333 0.063162 Se\n0.666667 0.333333 0.168147 Se\n0.333333 0.666667 0.294292 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.009967109549697,
"density_atomic": 0.028680610114912415,
"volume": 313.80085583745904,
"volume_molar": 20.99725471624051,
"formula_full": "Te2 Mo2 W1 Se4",
"formula_reduced": "Te2Mo2WSe4",
"formula_anonymous": "AB2C2D4",
"energy": -61.93418434,
"energy_per_atom": -6.881576037777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.20218434,
"band_gap": 0.4891000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.963000Z",
"spacegroup": 156
},
{
"id": "mp-669473",
"created_at": "2022-09-04T14:47:07.250387Z",
"structure_string": "Cs12 Sb8 Cl36\n1.0\n7.753468 0.000000 0.000000\n0.000000 13.280476 0.000000\n0.000000 0.000000 18.963766\nCs Sb Cl\n12 8 36\ndirect\n0.250000 0.751027 0.752433 Cs\n0.250000 0.414637 0.409413 Cs\n0.750000 0.248973 0.247567 Cs\n0.750000 0.585363 0.590587 Cs\n0.750000 0.914637 0.090587 Cs\n0.250000 0.748973 0.252433 Cs\n0.250000 0.416951 0.082209 Cs\n0.750000 0.251027 0.747567 Cs\n0.250000 0.085363 0.909413 Cs\n0.750000 0.916951 0.417791 Cs\n0.750000 0.583049 0.917791 Cs\n0.250000 0.083049 0.582209 Cs\n0.250000 0.416401 0.815360 Sb\n0.750000 0.916401 0.684640 Sb\n0.750000 0.583599 0.184640 Sb\n0.750000 0.235369 0.999151 Sb\n0.250000 0.083599 0.315360 Sb\n0.750000 0.264631 0.499151 Sb\n0.250000 0.735369 0.500849 Sb\n0.250000 0.764631 0.000849 Sb\n0.016184 0.837158 0.924402 Cl\n0.516184 0.162842 0.075598 Cl\n0.750000 0.082403 0.923265 Cl\n0.505109 0.000839 0.752151 Cl\n0.994891 0.000839 0.752151 Cl\n0.250000 0.583724 0.911056 Cl\n0.495665 0.175820 0.405944 Cl\n0.016184 0.662842 0.424402 Cl\n0.494891 0.500839 0.747849 Cl\n0.983816 0.337158 0.575598 Cl\n0.995665 0.675820 0.094056 Cl\n0.005109 0.500839 0.747849 Cl\n0.994891 0.499161 0.252151 Cl\n0.750000 0.416276 0.088944 Cl\n0.004335 0.175820 0.405944 Cl\n0.505109 0.499161 0.252151 Cl\n0.250000 0.582403 0.576735 Cl\n0.750000 0.083724 0.588944 Cl\n0.483816 0.837158 0.924402 Cl\n0.983816 0.162842 0.075598 Cl\n0.250000 0.242446 0.240966 Cl\n0.504335 0.824180 0.594056 Cl\n0.495665 0.324180 0.905944 Cl\n0.483816 0.662842 0.424402 Cl\n0.516184 0.337158 0.575598 Cl\n0.750000 0.757554 0.759034 Cl\n0.750000 0.417597 0.423265 Cl\n0.494891 0.999161 0.247849 Cl\n0.005109 0.999161 0.247849 Cl\n0.995665 0.824180 0.594056 Cl\n0.750000 0.742446 0.259034 Cl\n0.250000 0.916276 0.411056 Cl\n0.250000 0.257554 0.740966 Cl\n0.250000 0.917597 0.076735 Cl\n0.004335 0.324180 0.905944 Cl\n0.504335 0.675820 0.094056 Cl\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"Cl"
],
"chemical_system": "Cl-Cs-Sb",
"density": 3.2699403995873153,
"density_atomic": 0.028678326119611665,
"volume": 1952.6941623592325,
"volume_molar": 20.998926976709985,
"formula_full": "Cs12 Sb8 Cl36",
"formula_reduced": "Cs3Sb2Cl9",
"formula_anonymous": "A2B3C9",
"energy": -211.75762995,
"energy_per_atom": -3.781386249107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.65362995,
"band_gap": 2.4583,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.309000Z",
"spacegroup": 62
}
]
}