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{
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"results": [
{
"id": "mp-768616",
"created_at": "2022-09-04T14:48:14.305321Z",
"structure_string": "Li2 Co4 S6 O24\n1.0\n7.459250 -4.300606 0.000000\n7.459250 4.300606 0.000000\n4.979750 0.000000 7.024080\nLi Co S O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.856059 0.856059 0.856059 Co\n0.643941 0.643941 0.643941 Co\n0.143941 0.143941 0.143941 Co\n0.356059 0.356059 0.356059 Co\n0.250000 0.544730 0.955270 S\n0.455270 0.044730 0.750000 S\n0.044730 0.750000 0.455270 S\n0.955270 0.250000 0.544730 S\n0.544730 0.955270 0.250000 S\n0.750000 0.455270 0.044730 S\n0.409092 0.560286 0.769182 O\n0.230818 0.590908 0.439714 O\n0.392533 0.992798 0.190377 O\n0.507202 0.107467 0.309623 O\n0.090908 0.730818 0.939714 O\n0.269182 0.060286 0.909092 O\n0.439714 0.230818 0.590908 O\n0.690377 0.492798 0.892533 O\n0.007202 0.809623 0.607467 O\n0.809623 0.607467 0.007202 O\n0.892533 0.690377 0.492798 O\n0.060286 0.909092 0.269182 O\n0.939714 0.090908 0.730818 O\n0.190377 0.392533 0.992798 O\n0.107467 0.309623 0.507202 O\n0.309623 0.507202 0.107467 O\n0.992798 0.190377 0.392533 O\n0.560286 0.769182 0.409092 O\n0.730818 0.939714 0.090908 O\n0.909092 0.269182 0.060286 O\n0.607467 0.007202 0.809623 O\n0.492798 0.892533 0.690377 O\n0.769182 0.409092 0.560286 O\n0.590908 0.439714 0.230818 O\n",
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"spacegroup": 167
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{
"id": "mp-1187640",
"created_at": "2022-09-04T14:48:15.912402Z",
"structure_string": "Tm5 Mg1\n1.0\n5.758844 -3.018840 0.000000\n5.758844 3.018840 0.000000\n4.176340 0.000000 4.983560\nTm Mg\n5 1\ndirect\n0.663218 0.336782 0.000000 Tm\n0.000000 0.663218 0.336782 Tm\n0.336782 0.000000 0.663218 Tm\n0.832301 0.832301 0.832301 Tm\n0.167699 0.167699 0.167699 Tm\n0.500000 0.500000 0.500000 Mg\n",
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"elements": [
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],
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"density": 8.327445659484646,
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"volume": 173.27866646854284,
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"formula_full": "Tm5 Mg1",
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"formula_anonymous": "AB5",
"energy": -23.85397393,
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"updated_at": "2021-11-28T01:38:41.540000Z",
"spacegroup": 155
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{
"id": "mp-1191883",
"created_at": "2022-09-04T14:48:14.449377Z",
"structure_string": "Li12 Tl12\n1.0\n6.349505 5.345645 0.000000\n-6.349505 5.345645 0.000000\n0.000000 0.000000 8.132987\nLi Tl\n12 12\ndirect\n0.096086 0.596086 0.750000 Li\n0.403914 0.903914 0.250000 Li\n0.903914 0.403914 0.250000 Li\n0.596086 0.096086 0.750000 Li\n0.656629 0.343371 0.500000 Li\n0.156629 0.843371 0.000000 Li\n0.343371 0.656629 0.500000 Li\n0.843371 0.156629 0.000000 Li\n0.318982 0.318982 0.393136 Li\n0.681018 0.681018 0.606864 Li\n0.181018 0.181018 0.893136 Li\n0.818982 0.818982 0.106864 Li\n0.004521 0.287967 0.589290 Tl\n0.712033 0.995479 0.410710 Tl\n0.212033 0.495479 0.089290 Tl\n0.504521 0.787967 0.910710 Tl\n0.995479 0.712033 0.410710 Tl\n0.287967 0.004521 0.589290 Tl\n0.787967 0.504521 0.910710 Tl\n0.495479 0.212033 0.089290 Tl\n0.919703 0.919703 0.759794 Tl\n0.080297 0.080297 0.240206 Tl\n0.580297 0.580297 0.259794 Tl\n0.419703 0.419703 0.740206 Tl\n",
"nsites": 24,
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"elements": [
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"Tl"
],
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"density": 7.62710499704962,
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"volume": 552.1029371028318,
"volume_molar": 13.8535066718445,
"formula_full": "Li12 Tl12",
"formula_reduced": "LiTl",
"formula_anonymous": "AB",
"energy": -54.59077153,
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"updated_at": "2021-11-28T01:38:33.816000Z",
"spacegroup": 64
},
{
"id": "mp-1079944",
"created_at": "2022-09-04T14:48:14.319430Z",
"structure_string": "Lu2 Cu2 As4\n1.0\n3.856175 0.000000 0.000000\n0.000000 3.856175 0.000000\n0.000000 0.000000 9.742050\nLu Cu As\n2 2 4\ndirect\n0.000000 0.500000 0.763306 Lu\n0.500000 0.000000 0.236694 Lu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.500000 0.000000 0.667643 As\n0.000000 0.500000 0.332357 As\n",
"nsites": 8,
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"elements": [
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"volume": 144.8651177178303,
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"formula_full": "Lu2 Cu2 As4",
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"updated_at": "2021-11-28T01:38:38.391000Z",
"spacegroup": 129
},
{
"id": "mp-1521516",
"created_at": "2022-09-04T14:48:14.467846Z",
"structure_string": "Ba4 Sr4 Eu4 Se4 O24\n1.0\n8.413014 0.000000 0.000000\n0.000000 8.428796 0.000000\n0.000000 0.000000 8.455418\nBa Sr Eu Se O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.250892 0.251146 0.250305 Sr\n0.749108 0.748854 0.250305 Sr\n0.749108 0.251146 0.749695 Sr\n0.250892 0.748854 0.749695 Sr\n-0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n-0.000000 0.500000 0.000000 Eu\n0.751581 0.745539 0.748995 Se\n0.248419 0.254461 0.748995 Se\n0.248419 0.745539 0.251005 Se\n0.751581 0.254461 0.251005 Se\n0.967839 0.225710 0.278443 O\n0.032161 0.774290 0.278443 O\n0.032161 0.225710 0.721557 O\n0.967839 0.774290 0.721557 O\n0.274564 0.963893 0.221186 O\n0.274564 0.036107 0.778814 O\n0.725436 0.036107 0.221186 O\n0.725436 0.963893 0.778814 O\n0.213543 0.288468 0.966057 O\n0.786457 0.288468 0.033943 O\n0.213543 0.711532 0.033943 O\n0.786457 0.711532 0.966057 O\n0.535281 0.292310 0.213301 O\n0.464719 0.707690 0.213301 O\n0.464719 0.292310 0.786699 O\n0.535281 0.707690 0.786699 O\n0.214678 0.531339 0.291905 O\n0.214678 0.468661 0.708095 O\n0.785322 0.468661 0.291905 O\n0.785322 0.531339 0.708095 O\n0.291415 0.218461 0.534727 O\n0.708585 0.218461 0.465273 O\n0.291415 0.781539 0.465273 O\n0.708585 0.781539 0.534727 O\n",
"nsites": 40,
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"elements": [
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"Sr",
"Eu",
"Se",
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],
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"density": 6.113523589364307,
"density_atomic": 0.06671258278248597,
"volume": 599.5870393808406,
"volume_molar": 9.026993872557714,
"formula_full": "Ba4 Sr4 Eu4 Se4 O24",
"formula_reduced": "BaSrEuSeO6",
"formula_anonymous": "ABCDE6",
"energy": -286.72674623,
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"updated_at": "2021-11-28T01:38:39.105000Z",
"spacegroup": 16
},
{
"id": "mp-568221",
"created_at": "2022-09-04T14:48:14.477456Z",
"structure_string": "Ta5 Sb4\n1.0\n-5.211004 5.211004 1.699243\n5.211004 -5.211004 1.699243\n5.211004 5.211004 -1.699243\nTa Sb\n5 4\ndirect\n0.348645 0.953906 0.302551 Ta\n0.046094 0.348645 0.394740 Ta\n0.953906 0.651355 0.605260 Ta\n0.651355 0.046094 0.697449 Ta\n0.000000 0.000000 0.000000 Ta\n0.364989 0.677411 0.042400 Sb\n0.677411 0.635011 0.312422 Sb\n0.635011 0.322589 0.957600 Sb\n0.322589 0.364989 0.687578 Sb\n",
"nsites": 9,
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"elements": [
"Ta",
"Sb"
],
"chemical_system": "Sb-Ta",
"density": 12.521639830006611,
"density_atomic": 0.04876230375700577,
"volume": 184.5688022626895,
"volume_molar": 12.34999230145025,
"formula_full": "Ta5 Sb4",
"formula_reduced": "Ta5Sb4",
"formula_anonymous": "A4B5",
"energy": -75.62680526,
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"updated_at": "2021-11-28T01:38:50.830000Z",
"spacegroup": 87
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{
"id": "mp-1227342",
"created_at": "2022-09-04T14:48:14.488134Z",
"structure_string": "Be2 Co1\n1.0\n0.000000 1.919492 5.332543\n1.338494 0.000000 5.332543\n1.338494 1.919492 0.000000\nBe Co\n2 1\ndirect\n0.336058 0.336058 0.663942 Be\n0.663942 0.663942 0.336058 Be\n0.000000 0.000000 0.000000 Co\n",
"nsites": 3,
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"elements": [
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"density": 4.663728763226148,
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"volume": 27.401043173290077,
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"formula_full": "Be2 Co1",
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"updated_at": "2021-11-28T01:38:47.426000Z",
"spacegroup": 69
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{
"id": "mp-568477",
"created_at": "2022-09-04T14:48:14.496378Z",
"structure_string": "Rb8 Sb4 Br24\n1.0\n-5.491433 5.491433 11.123478\n5.491433 -5.491433 11.123478\n5.491433 5.491433 -11.123478\nRb Sb Br\n8 4 24\ndirect\n0.376807 0.359136 0.481600 Rb\n0.104793 0.623193 0.982328 Rb\n0.877536 0.895207 0.518400 Rb\n0.109136 0.127536 0.482328 Rb\n0.373193 0.890864 0.018400 Rb\n0.645207 0.626807 0.517672 Rb\n0.640864 0.122464 0.017672 Rb\n0.872464 0.354793 0.981600 Rb\n0.250000 0.750000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.750000 0.250000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.007552 0.775656 0.283407 Br\n0.015983 0.253565 0.263190 Br\n0.275855 0.992448 0.768104 Br\n0.003565 0.240375 0.737582 Br\n0.129878 0.629878 0.500000 Br\n0.257751 0.525855 0.783407 Br\n0.492249 0.724145 0.716593 Br\n0.502793 0.265983 0.262418 Br\n0.474145 0.257552 0.731896 Br\n0.620122 0.620122 0.000000 Br\n0.525656 0.742249 0.268104 Br\n0.124165 0.124165 0.000000 Br\n0.875835 0.875835 0.000000 Br\n0.990375 0.752793 0.736810 Br\n0.746435 0.009625 0.762418 Br\n0.247207 0.984017 0.237582 Br\n0.742448 0.474344 0.216593 Br\n0.224344 0.507751 0.231896 Br\n0.370122 0.870122 0.500000 Br\n0.874165 0.374165 0.500000 Br\n0.379878 0.379878 0.000000 Br\n0.625835 0.125835 0.500000 Br\n0.759625 0.497207 0.763190 Br\n0.734017 0.996435 0.236810 Br\n",
"nsites": 36,
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"elements": [
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"Sb",
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],
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"density": 3.8222729401207194,
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"volume": 1341.7511307782968,
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"formula_full": "Rb8 Sb4 Br24",
"formula_reduced": "Rb2SbBr6",
"formula_anonymous": "AB2C6",
"energy": -117.25279949,
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"updated_at": "2021-11-28T01:38:44.769000Z",
"spacegroup": 88
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{
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{
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"structure_string": "Ti4 Hg24 As16 Cl28\n1.0\n12.537671 0.000000 0.000000\n0.000000 12.537671 0.000000\n0.000000 0.000000 12.537671\nTi Hg As Cl\n4 24 16 28\ndirect\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.188242 0.304376 0.453310 Hg\n0.195624 0.546690 0.688242 Hg\n0.046690 0.688242 0.304376 Hg\n0.453310 0.311758 0.804376 Hg\n0.688242 0.304376 0.046690 Hg\n0.311758 0.804376 0.453310 Hg\n0.304376 0.046690 0.688242 Hg\n0.953310 0.188242 0.195624 Hg\n0.811758 0.804376 0.046690 Hg\n0.688242 0.195624 0.546690 Hg\n0.811758 0.695624 0.546690 Hg\n0.188242 0.195624 0.953310 Hg\n0.304376 0.453310 0.188242 Hg\n0.695624 0.953310 0.311758 Hg\n0.453310 0.188242 0.304376 Hg\n0.311758 0.695624 0.953310 Hg\n0.695624 0.546690 0.811758 Hg\n0.546690 0.811758 0.695624 Hg\n0.804376 0.453310 0.311758 Hg\n0.046690 0.811758 0.804376 Hg\n0.195624 0.953310 0.188242 Hg\n0.804376 0.046690 0.811758 Hg\n0.546690 0.688242 0.195624 Hg\n0.953310 0.311758 0.695624 Hg\n0.266165 0.266165 0.266165 As\n0.349707 0.650293 0.150293 As\n0.733835 0.733835 0.733835 As\n0.650293 0.150293 0.349707 As\n0.150293 0.349707 0.650293 As\n0.766165 0.233835 0.733835 As\n0.733835 0.766165 0.233835 As\n0.849707 0.650293 0.349707 As\n0.849707 0.849707 0.849707 As\n0.266165 0.233835 0.766165 As\n0.650293 0.349707 0.849707 As\n0.766165 0.266165 0.233835 As\n0.233835 0.766165 0.266165 As\n0.233835 0.733835 0.766165 As\n0.349707 0.849707 0.650293 As\n0.150293 0.150293 0.150293 As\n0.318418 0.536780 0.455650 Cl\n0.455650 0.318418 0.536780 Cl\n0.500000 0.000000 0.500000 Cl\n0.818418 0.963220 0.544350 Cl\n0.818418 0.536780 0.044350 Cl\n0.963220 0.955650 0.318418 Cl\n0.000000 0.000000 0.000000 Cl\n0.181582 0.463220 0.955650 Cl\n0.455650 0.181582 0.036780 Cl\n0.000000 0.500000 0.500000 Cl\n0.544350 0.681582 0.463220 Cl\n0.044350 0.818418 0.536780 Cl\n0.463220 0.544350 0.681582 Cl\n0.536780 0.455650 0.318418 Cl\n0.544350 0.818418 0.963220 Cl\n0.463220 0.955650 0.181582 Cl\n0.955650 0.181582 0.463220 Cl\n0.318418 0.963220 0.955650 Cl\n0.536780 0.044350 0.818418 Cl\n0.036780 0.455650 0.181582 Cl\n0.044350 0.681582 0.036780 Cl\n0.500000 0.500000 0.000000 Cl\n0.036780 0.044350 0.681582 Cl\n0.181582 0.036780 0.455650 Cl\n0.681582 0.463220 0.544350 Cl\n0.681582 0.036780 0.044350 Cl\n0.963220 0.544350 0.818418 Cl\n0.955650 0.318418 0.963220 Cl\n",
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}
]
}