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{
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"results": [
{
"id": "mp-731109",
"created_at": "2022-09-04T14:43:18.650630Z",
"structure_string": "Zn4 Cu4 C2 N2 Cl14\n1.0\n6.678074 0.000000 0.000000\n0.000000 6.314108 0.000000\n0.000000 6.165664 15.542585\nZn Cu C N Cl\n4 4 2 2 14\ndirect\n0.692319 0.868104 0.086068 Zn\n0.307681 0.868104 0.586068 Zn\n0.837778 0.224645 0.217148 Zn\n0.162222 0.224645 0.717148 Zn\n0.306656 0.365130 0.086982 Cu\n0.693344 0.365130 0.586982 Cu\n0.178794 0.970767 0.958191 Cu\n0.821206 0.970767 0.458191 Cu\n0.687536 0.617946 0.876188 C\n0.312464 0.617946 0.376188 C\n0.660736 0.738337 0.804266 N\n0.339264 0.738337 0.304266 N\n0.205314 0.617453 0.964061 Cl\n0.794686 0.617453 0.464061 Cl\n0.849967 0.065174 0.962243 Cl\n0.150033 0.065174 0.462243 Cl\n0.358152 0.008639 0.075661 Cl\n0.641848 0.008639 0.575661 Cl\n0.318775 0.221189 0.837146 Cl\n0.681225 0.221189 0.337146 Cl\n0.822080 0.870025 0.210089 Cl\n0.177920 0.870025 0.710089 Cl\n0.660598 0.484389 0.098049 Cl\n0.339402 0.484389 0.598049 Cl\n0.158446 0.341400 0.209278 Cl\n0.841554 0.341400 0.709278 Cl\n",
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"formula_full": "Zn4 Cu4 C2 N2 Cl14",
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{
"id": "mp-1225317",
"created_at": "2022-09-04T14:39:10.296338Z",
"structure_string": "Dy2 Ag2 Sn2\n1.0\n2.416219 -4.185014 0.000000\n2.416219 4.185014 0.000000\n0.000000 0.000000 7.478318\nDy Ag Sn\n2 2 2\ndirect\n0.000000 0.000000 0.273444 Dy\n0.000000 0.000000 0.726556 Dy\n0.333333 0.666667 0.476135 Ag\n0.666667 0.333333 0.523865 Ag\n0.666667 0.333333 0.937300 Sn\n0.333333 0.666667 0.062700 Sn\n",
"nsites": 6,
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"formula_full": "Dy2 Ag2 Sn2",
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"updated_at": "2021-11-28T01:34:39.812000Z",
"spacegroup": 164
},
{
"id": "mp-571537",
"created_at": "2022-09-04T14:44:19.830579Z",
"structure_string": "Zr6 Cl12\n1.0\n4.853264 -6.606945 0.000000\n4.853264 6.606945 0.000000\n-4.141039 0.000000 7.075146\nZr Cl\n6 12\ndirect\n0.700904 0.968054 0.897620 Zr\n0.102380 0.299096 0.031946 Zr\n0.897620 0.700904 0.968054 Zr\n0.968054 0.897620 0.700904 Zr\n0.031946 0.102380 0.299096 Zr\n0.299096 0.031946 0.102380 Zr\n0.852103 0.550210 0.629086 Cl\n0.921554 0.777670 0.312612 Cl\n0.078446 0.222330 0.687388 Cl\n0.687388 0.078446 0.222330 Cl\n0.312612 0.921554 0.777670 Cl\n0.222330 0.687388 0.078446 Cl\n0.629086 0.852103 0.550210 Cl\n0.147897 0.449790 0.370914 Cl\n0.449790 0.370914 0.147897 Cl\n0.550210 0.629086 0.852103 Cl\n0.370914 0.147897 0.449790 Cl\n0.777670 0.312612 0.921554 Cl\n",
"nsites": 18,
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"elements": [
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"density": 3.5601124934423796,
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"volume": 453.73262675900105,
"volume_molar": 15.18023192081804,
"formula_full": "Zr6 Cl12",
"formula_reduced": "ZrCl2",
"formula_anonymous": "AB2",
"energy": -109.10662232,
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"updated_at": "2021-11-28T01:36:25.298000Z",
"spacegroup": 148
},
{
"id": "mp-1100357",
"created_at": "2022-09-04T14:43:40.851384Z",
"structure_string": "Ca5 Sn5 S15\n1.0\n3.377523 6.090544 0.000000\n-3.377523 6.090544 0.000000\n0.000000 0.933786 15.317349\nCa Sn S\n5 5 15\ndirect\n0.000000 0.000000 0.000000 Ca\n0.662883 0.662883 0.136220 Ca\n0.337117 0.337117 0.863780 Ca\n0.737266 0.737266 0.618621 Ca\n0.262734 0.262734 0.381379 Ca\n0.960254 0.960254 0.290912 Sn\n0.039746 0.039746 0.709088 Sn\n0.688550 0.688550 0.886131 Sn\n0.311450 0.311450 0.113869 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.912922 0.912922 0.843437 S\n0.426531 0.943331 0.768861 S\n0.943331 0.426531 0.768861 S\n0.087078 0.087078 0.156563 S\n0.573469 0.056669 0.231139 S\n0.056669 0.573469 0.231139 S\n0.812415 0.812415 0.434176 S\n0.311857 0.811902 0.377610 S\n0.811902 0.311857 0.377610 S\n0.187585 0.187585 0.565824 S\n0.688143 0.188098 0.622390 S\n0.188098 0.688143 0.622390 S\n",
"nsites": 25,
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"elements": [
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],
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"density": 3.3594046945967184,
"density_atomic": 0.039670895604133574,
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"formula_full": "Ca5 Sn5 S15",
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"formula_anonymous": "ABC3",
"energy": -120.44701209,
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"updated_at": "2021-11-28T01:36:12.457000Z",
"spacegroup": 12
},
{
"id": "mp-1195776",
"created_at": "2022-09-04T14:42:42.899391Z",
"structure_string": "Ba4 Co8 Sn32\n1.0\n5.111944 -7.608328 0.000000\n5.111944 7.608328 0.000000\n0.000000 0.000000 14.258615\nBa Co Sn\n4 8 32\ndirect\n0.793270 0.103595 0.500000 Ba\n0.206730 0.896405 0.500000 Ba\n0.896405 0.206730 0.000000 Ba\n0.103595 0.793270 0.000000 Ba\n0.278880 0.571950 0.670318 Co\n0.721120 0.428050 0.670318 Co\n0.428050 0.721120 0.829682 Co\n0.571950 0.278880 0.829682 Co\n0.721120 0.428050 0.329682 Co\n0.278880 0.571950 0.329682 Co\n0.571950 0.278880 0.170318 Co\n0.428050 0.721120 0.170318 Co\n0.395322 0.591302 0.500000 Sn\n0.604678 0.408698 0.500000 Sn\n0.408698 0.604678 0.000000 Sn\n0.591302 0.395322 0.000000 Sn\n0.000000 0.000000 0.750000 Sn\n0.000000 0.000000 0.250000 Sn\n0.205997 0.794003 0.750000 Sn\n0.794003 0.205997 0.750000 Sn\n0.794003 0.205997 0.250000 Sn\n0.205997 0.794003 0.250000 Sn\n0.000000 0.500000 0.605911 Sn\n0.500000 0.000000 0.894089 Sn\n0.000000 0.500000 0.394089 Sn\n0.500000 0.000000 0.105911 Sn\n0.536991 0.840750 0.664642 Sn\n0.463009 0.159250 0.664642 Sn\n0.159250 0.463009 0.835358 Sn\n0.840750 0.536991 0.835358 Sn\n0.463009 0.159250 0.335358 Sn\n0.536991 0.840750 0.335358 Sn\n0.840750 0.536991 0.164642 Sn\n0.159250 0.463009 0.164642 Sn\n0.194521 0.278036 0.614826 Sn\n0.805479 0.721964 0.614826 Sn\n0.721964 0.805479 0.885174 Sn\n0.278036 0.194521 0.885174 Sn\n0.805479 0.721964 0.385174 Sn\n0.194521 0.278036 0.385174 Sn\n0.278036 0.194521 0.114826 Sn\n0.721964 0.805479 0.114826 Sn\n0.500000 0.500000 0.750000 Sn\n0.500000 0.500000 0.250000 Sn\n",
"nsites": 44,
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],
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"volume": 1109.1305124476298,
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"formula_full": "Ba4 Co8 Sn32",
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"formula_anonymous": "AB2C8",
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"spacegroup": 66
},
{
"id": "mp-38125",
"created_at": "2022-09-04T14:42:44.106466Z",
"structure_string": "Sm4 Cd2 Se8\n1.0\n-4.387223 4.387223 4.583768\n4.387223 -4.387223 4.583768\n4.387223 4.387223 -4.583768\nSm Cd Se\n4 2 8\ndirect\n0.375000 0.760315 0.885315 Sm\n0.239685 0.125000 0.614685 Sm\n0.875000 0.489685 0.114685 Sm\n0.510315 0.625000 0.385315 Sm\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cd\n0.505696 0.244549 0.124091 Se\n0.994549 0.755696 0.624091 Se\n0.755451 0.879542 0.261147 Se\n0.131605 0.370458 0.375909 Se\n0.244304 0.868395 0.238853 Se\n0.629542 0.005451 0.761147 Se\n0.618395 0.494304 0.738853 Se\n0.120458 0.381605 0.875909 Se\n",
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],
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"density": 6.860050379086335,
"density_atomic": 0.0396703467112932,
"volume": 352.90843566069805,
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"formula_full": "Sm4 Cd2 Se8",
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{
"id": "mp-30477",
"created_at": "2022-09-04T14:42:59.347627Z",
"structure_string": "Li3 Ca3 Sn3\n1.0\n2.464950 -4.269418 0.000000\n2.464950 4.269418 0.000000\n0.000000 0.000000 10.778904\nLi Ca Sn\n3 3 3\ndirect\n0.333333 0.666667 0.801444 Li\n0.666667 0.333333 0.480569 Li\n0.333333 0.666667 0.194448 Li\n0.000000 0.000000 0.663305 Ca\n0.000000 0.000000 0.328468 Ca\n0.000000 0.000000 0.996141 Ca\n0.666667 0.333333 0.847224 Sn\n0.666667 0.333333 0.148224 Sn\n0.333333 0.666667 0.496178 Sn\n",
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{
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"structure_string": "Ca1 Pr1 Zn2\n1.0\n0.000000 3.694223 3.694223\n3.694223 0.000000 3.694223\n3.694223 3.694223 0.000000\nCa Pr Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
"id": "mp-651005",
"created_at": "2022-09-04T14:44:56.299085Z",
"structure_string": "In6 Bi14 Pb8 S36\n1.0\n4.034889 0.000000 0.000000\n0.000000 19.034148 0.000000\n0.000000 2.465692 21.006530\nIn Bi Pb S\n6 14 8 36\ndirect\n0.250000 0.372821 0.720095 In\n0.250000 0.552081 0.433745 In\n0.750000 0.281752 0.862993 In\n0.750000 0.447919 0.566255 In\n0.750000 0.627179 0.279905 In\n0.250000 0.718248 0.137007 In\n0.750000 0.043138 0.578817 Bi\n0.250000 0.067905 0.236321 Bi\n0.250000 0.043042 0.914080 Bi\n0.250000 0.232582 0.537720 Bi\n0.250000 0.956862 0.421183 Bi\n0.250000 0.401663 0.003532 Bi\n0.750000 0.154333 0.389073 Bi\n0.750000 0.932095 0.763679 Bi\n0.750000 0.265114 0.205425 Bi\n0.250000 0.845667 0.610927 Bi\n0.750000 0.767418 0.462280 Bi\n0.250000 0.734886 0.794575 Bi\n0.750000 0.956958 0.085920 Bi\n0.750000 0.598337 0.996468 Bi\n0.250000 0.374559 0.357917 Pb\n0.750000 0.845252 0.255903 Pb\n0.750000 0.808419 0.962951 Pb\n0.250000 0.484887 0.181152 Pb\n0.750000 0.625441 0.642083 Pb\n0.250000 0.191581 0.037049 Pb\n0.250000 0.154748 0.744097 Pb\n0.750000 0.515113 0.818848 Pb\n0.750000 0.643636 0.406449 S\n0.750000 0.009402 0.333595 S\n0.750000 0.904646 0.517673 S\n0.250000 0.828426 0.380717 S\n0.750000 0.276609 0.741710 S\n0.250000 0.878998 0.845187 S\n0.250000 0.723391 0.258290 S\n0.750000 0.121002 0.154813 S\n0.250000 0.536301 0.306931 S\n0.250000 0.190190 0.874226 S\n0.250000 0.707646 0.016746 S\n0.750000 0.614136 0.157204 S\n0.750000 0.789293 0.696284 S\n0.250000 0.943006 0.190673 S\n0.250000 0.725627 0.555620 S\n0.750000 0.292354 0.983254 S\n0.250000 0.210707 0.303716 S\n0.750000 0.463699 0.693069 S\n0.750000 0.171574 0.619283 S\n0.250000 0.536949 0.932516 S\n0.750000 0.809810 0.125774 S\n0.250000 0.544027 0.557194 S\n0.750000 0.463051 0.067484 S\n0.750000 0.391604 0.254477 S\n0.750000 0.455973 0.442806 S\n0.750000 0.695044 0.877587 S\n0.750000 0.056994 0.809327 S\n0.250000 0.304956 0.122413 S\n0.250000 0.608396 0.745523 S\n0.250000 0.356364 0.593551 S\n0.250000 0.385864 0.842796 S\n0.750000 0.079352 0.992251 S\n0.250000 0.990598 0.666405 S\n0.750000 0.274373 0.444380 S\n0.250000 0.095354 0.482327 S\n0.250000 0.920648 0.007749 S\n",
"nsites": 64,
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"elements": [
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],
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"volume_molar": 15.180646966523923,
"formula_full": "In6 Bi14 Pb8 S36",
"formula_reduced": "In3Bi7(Pb2S9)2",
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"energy": -293.30199047,
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"spacegroup": 11
},
{
"id": "mp-5145",
"created_at": "2022-09-04T14:39:10.258024Z",
"structure_string": "Ag6 As2 Se6\n1.0\n4.535413 -5.731069 0.000000\n4.535413 5.731069 0.000000\n-2.706518 0.000000 6.788953\nAg As Se\n6 2 6\ndirect\n0.019172 0.586320 0.240100 Ag\n0.586320 0.240100 0.019172 Ag\n0.240100 0.019172 0.586320 Ag\n0.740100 0.086320 0.519172 Ag\n0.086320 0.519172 0.740100 Ag\n0.519172 0.740100 0.086320 Ag\n0.496945 0.496945 0.496945 As\n0.996945 0.996945 0.996945 As\n0.223663 0.242343 0.907658 Se\n0.242343 0.907658 0.223663 Se\n0.723663 0.407658 0.742343 Se\n0.407658 0.742343 0.723663 Se\n0.742343 0.723663 0.407658 Se\n0.907658 0.223663 0.242343 Se\n",
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"elements": [
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{
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{
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