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{
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"results": [
{
"id": "mp-1218684",
"created_at": "2022-09-04T14:43:04.512518Z",
"structure_string": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14\n1.0\n-3.811718 3.811718 0.000000\n-3.811718 -3.811718 0.000000\n-3.811718 0.000000 12.073439\nSr Ca Y Fe Cu Pb O\n4 1 1 1 4 1 14\ndirect\n0.104705 0.604705 0.790590 Sr\n0.606004 0.106004 0.787992 Sr\n0.395296 0.895296 0.209410 Sr\n0.893997 0.393996 0.212008 Sr\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Y\n0.000000 0.000000 0.000000 Fe\n0.181693 0.181694 0.636613 Cu\n0.678796 0.678796 0.642409 Cu\n0.321204 0.321205 0.357591 Cu\n0.818306 0.818306 0.363387 Cu\n0.500000 0.500000 0.000000 Pb\n0.431086 0.933416 0.626639 O\n0.942274 0.439945 0.626639 O\n0.942274 0.933416 0.626639 O\n0.431086 0.439945 0.626639 O\n0.560054 0.057726 0.373361 O\n0.066585 0.568914 0.373361 O\n0.066584 0.057726 0.373361 O\n0.560055 0.568913 0.373361 O\n0.076281 0.076281 0.847438 O\n0.589243 0.589243 0.821513 O\n0.410757 0.410757 0.178487 O\n0.923719 0.923719 0.152562 O\n0.500571 0.000571 0.998859 O\n0.999429 0.499429 0.001141 O\n",
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],
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"density": 5.777633587414118,
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"volume": 350.83467764928844,
"volume_molar": 8.126060816512464,
"formula_full": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14",
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"energy": -169.65221476,
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"updated_at": "2021-11-28T01:35:54.268000Z",
"spacegroup": 119
},
{
"id": "mp-1218870",
"created_at": "2022-09-04T14:48:09.446059Z",
"structure_string": "Sr8 Ca2 Y2 Cu8 Bi4 Pb4 O32\n1.0\n5.393147 0.000000 0.000000\n0.000000 5.462047 -0.008238\n0.000000 -0.037720 31.579618\nSr Ca Y Cu Bi Pb O\n8 2 2 8 4 4 32\ndirect\n0.463267 0.755459 0.360611 Sr\n0.038033 0.753228 0.638191 Sr\n0.463267 0.744541 0.139389 Sr\n0.038033 0.746772 0.861809 Sr\n0.536733 0.244541 0.639389 Sr\n0.961967 0.246772 0.361809 Sr\n0.536733 0.255459 0.860611 Sr\n0.961967 0.253228 0.138191 Sr\n0.464334 0.750000 0.250000 Ca\n0.535666 0.250000 0.750000 Ca\n0.036044 0.750000 0.750000 Y\n0.963956 0.250000 0.250000 Y\n0.961418 0.750470 0.302774 Cu\n0.538691 0.751153 0.695217 Cu\n0.961418 0.749530 0.197226 Cu\n0.538691 0.748847 0.804783 Cu\n0.038582 0.249530 0.697226 Cu\n0.461309 0.248847 0.304783 Cu\n0.038582 0.250470 0.802774 Cu\n0.461309 0.251153 0.195217 Cu\n0.000938 0.273217 0.553832 Bi\n0.000938 0.226783 0.946168 Bi\n0.999062 0.726783 0.446168 Bi\n0.999062 0.773217 0.053832 Bi\n0.486437 0.260893 0.447120 Pb\n0.486437 0.239107 0.052880 Pb\n0.513563 0.739107 0.552880 Pb\n0.513563 0.760893 0.947120 Pb\n0.723685 0.011716 0.296194 O\n0.785274 0.004253 0.703816 O\n0.723685 0.488284 0.203806 O\n0.785274 0.495747 0.796184 O\n0.276315 0.988284 0.703806 O\n0.214726 0.995747 0.296184 O\n0.276315 0.511716 0.796194 O\n0.214726 0.504253 0.203816 O\n0.454161 0.214643 0.377516 O\n0.051668 0.214150 0.619565 O\n0.454161 0.285357 0.122484 O\n0.051668 0.285850 0.880435 O\n0.545839 0.785357 0.622484 O\n0.948332 0.785850 0.380435 O\n0.545839 0.714643 0.877516 O\n0.948332 0.714150 0.119565 O\n0.612623 0.167472 0.938712 O\n0.909612 0.150036 0.059401 O\n0.612623 0.332528 0.561288 O\n0.909612 0.349964 0.440599 O\n0.387377 0.832528 0.061288 O\n0.090388 0.849964 0.940599 O\n0.387377 0.667472 0.438712 O\n0.090388 0.650036 0.559401 O\n0.197851 0.486905 0.299562 O\n0.292373 0.496288 0.700294 O\n0.197851 0.013095 0.200438 O\n0.292373 0.003712 0.799706 O\n0.802149 0.513095 0.700438 O\n0.707627 0.503712 0.299706 O\n0.802149 0.986905 0.799562 O\n0.707627 0.996288 0.200294 O\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Bi-Ca-Cu-O-Pb-Sr-Y",
"density": 6.504642892556258,
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"volume": 930.2587864724716,
"volume_molar": 9.336915592273346,
"formula_full": "Sr8 Ca2 Y2 Cu8 Bi4 Pb4 O32",
"formula_reduced": "Sr4CaYCu4Bi2(PbO8)2",
"formula_anonymous": "ABC2D2E4F4G16",
"energy": -380.9850128,
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"updated_at": "2021-11-28T01:38:31.497000Z",
"spacegroup": 13
},
{
"id": "mp-1218785",
"created_at": "2022-09-04T14:43:24.141455Z",
"structure_string": "Sr8 Ca3 Nd1 Tl2 Cu8 Pb2 O28\n1.0\n0.000000 5.388002 12.267528\n5.386828 0.000000 12.267528\n5.386828 5.388002 0.000000\nSr Ca Nd Tl Cu Pb O\n8 3 1 2 8 2 28\ndirect\n0.857322 0.857322 0.142678 Sr\n0.857333 0.857333 0.642667 Sr\n0.357333 0.357333 0.142667 Sr\n0.355310 0.355310 0.644690 Sr\n0.644690 0.644690 0.355310 Sr\n0.642667 0.642667 0.857333 Sr\n0.142667 0.142667 0.357333 Sr\n0.142678 0.142678 0.857322 Sr\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.179030 0.682299 0.820970 Cu\n0.179508 0.682835 0.317165 Cu\n0.682835 0.179508 0.820492 Cu\n0.682299 0.179030 0.317701 Cu\n0.820970 0.317701 0.179030 Cu\n0.820492 0.317165 0.682835 Cu\n0.317165 0.820492 0.179508 Cu\n0.317701 0.820970 0.682299 Cu\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.087909 0.586856 0.912091 O\n0.086261 0.584588 0.415412 O\n0.584588 0.086261 0.913739 O\n0.586856 0.087909 0.413144 O\n0.912091 0.413144 0.087909 O\n0.913739 0.415412 0.584588 O\n0.415412 0.913739 0.086261 O\n0.413144 0.912091 0.586856 O\n0.750224 0.750224 0.249776 O\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n0.249776 0.249776 0.750224 O\n0.186927 0.684410 0.064377 O\n0.187484 0.685335 0.563512 O\n0.684410 0.186927 0.064286 O\n0.685335 0.187484 0.563669 O\n0.935623 0.935714 0.813073 O\n0.935714 0.935623 0.315590 O\n0.436488 0.436331 0.812516 O\n0.436331 0.436488 0.314665 O\n0.812516 0.314665 0.436488 O\n0.813073 0.315590 0.935623 O\n0.314665 0.812516 0.436331 O\n0.315590 0.813073 0.935714 O\n0.563512 0.563669 0.187484 O\n0.563669 0.563512 0.685335 O\n0.064377 0.064286 0.186927 O\n0.064286 0.064377 0.684410 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Ca-Cu-Nd-O-Pb-Sr-Tl",
"density": 6.40082901493947,
"density_atomic": 0.07302228739670898,
"volume": 712.1113546813322,
"volume_molar": 8.2469900282409,
"formula_full": "Sr8 Ca3 Nd1 Tl2 Cu8 Pb2 O28",
"formula_reduced": "Sr8Ca3NdTl2Cu8(PbO14)2",
"formula_anonymous": "AB2C2D3E8F8G28",
"energy": -318.17978979,
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"updated_at": "2021-11-28T01:36:17.898000Z",
"spacegroup": 69
},
{
"id": "mp-1196439",
"created_at": "2022-09-04T14:41:12.431735Z",
"structure_string": "Sn8 P4 H128 C44 N12 Cl8 O4\n1.0\n-0.000000 -13.199300 0.000000\n-13.410591 0.000000 0.000000\n0.000000 0.000000 -15.435763\nSn P H C N Cl O\n8 4 128 44 12 8 4\ndirect\n0.750000 0.288406 0.579232 Sn\n0.750000 0.788406 0.920768 Sn\n0.250000 0.711594 0.420768 Sn\n0.250000 0.211594 0.079232 Sn\n0.750000 0.558616 0.548938 Sn\n0.750000 0.058616 0.951062 Sn\n0.250000 0.441384 0.451062 Sn\n0.250000 0.941384 0.048938 Sn\n0.750000 0.076096 0.407198 P\n0.750000 0.576096 0.092802 P\n0.250000 0.923904 0.592802 P\n0.250000 0.423904 0.907198 P\n0.942064 0.280170 0.640700 H\n0.557936 0.780170 0.859300 H\n0.442064 0.719830 0.359300 H\n0.057936 0.219830 0.140700 H\n0.057936 0.719830 0.359300 H\n0.442064 0.219830 0.140700 H\n0.557936 0.280170 0.640700 H\n0.942064 0.780170 0.859300 H\n0.876541 0.168254 0.669481 H\n0.623459 0.668254 0.830519 H\n0.376541 0.831746 0.330519 H\n0.123459 0.331746 0.169481 H\n0.123459 0.831746 0.330519 H\n0.376541 0.331746 0.169481 H\n0.623459 0.168254 0.669481 H\n0.876541 0.668254 0.830519 H\n0.925000 0.182861 0.561744 H\n0.575000 0.682861 0.938256 H\n0.425000 0.817139 0.438256 H\n0.075000 0.317139 0.061744 H\n0.075000 0.817139 0.438256 H\n0.425000 0.317139 0.061744 H\n0.575000 0.182861 0.561744 H\n0.925000 0.682861 0.938256 H\n0.937373 0.551299 0.622014 H\n0.562627 0.051299 0.877986 H\n0.437373 0.448701 0.377986 H\n0.062627 0.948701 0.122014 H\n0.062627 0.448701 0.377986 H\n0.437373 0.948701 0.122014 H\n0.562627 0.551299 0.622014 H\n0.937373 0.051299 0.877986 H\n0.927859 0.658633 0.552269 H\n0.572141 0.158633 0.947731 H\n0.427859 0.341367 0.447731 H\n0.072141 0.841367 0.052269 H\n0.072141 0.341367 0.447731 H\n0.427859 0.841367 0.052269 H\n0.572141 0.658633 0.552269 H\n0.927859 0.158633 0.947731 H\n0.872708 0.661180 0.658371 H\n0.627292 0.161180 0.841629 H\n0.372708 0.338820 0.341629 H\n0.127292 0.838820 0.158371 H\n0.127292 0.338820 0.341629 H\n0.372708 0.838820 0.158371 H\n0.627292 0.661180 0.658371 H\n0.872708 0.161180 0.841629 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H\n0.409313 0.027401 0.516279 H\n0.090687 0.527401 0.983721 H\n0.090687 0.027401 0.516279 H\n0.409313 0.527401 0.983721 H\n0.590687 0.972599 0.483721 H\n0.909313 0.472599 0.016279 H\n0.837865 0.954231 0.581046 H\n0.662135 0.454231 0.918954 H\n0.337865 0.045769 0.418954 H\n0.162135 0.545769 0.081046 H\n0.162135 0.045769 0.418954 H\n0.337865 0.545769 0.081046 H\n0.662135 0.954231 0.581046 H\n0.837865 0.454231 0.918954 H\n0.750000 0.412364 0.490669 C\n0.750000 0.912364 0.009331 C\n0.250000 0.587636 0.509331 C\n0.250000 0.087636 0.990669 C\n0.910946 0.153555 0.320373 C\n0.589054 0.653555 0.179627 C\n0.410946 0.846445 0.679627 C\n0.089054 0.346445 0.820373 C\n0.089054 0.846445 0.679627 C\n0.410946 0.346445 0.820373 C\n0.589054 0.153555 0.320373 C\n0.910946 0.653555 0.179627 C\n0.841449 0.937817 0.511087 C\n0.658551 0.437817 0.988913 C\n0.341449 0.062183 0.488913 C\n0.158551 0.562183 0.011087 C\n0.158551 0.062183 0.488913 C\n0.341449 0.562183 0.011087 C\n0.658551 0.937817 0.511087 C\n0.841449 0.437817 0.988913 C\n0.880502 0.977688 0.296985 C\n0.619498 0.477688 0.203015 C\n0.380502 0.022312 0.703015 C\n0.119498 0.522312 0.796985 C\n0.119498 0.022312 0.703015 C\n0.380502 0.522312 0.796985 C\n0.619498 0.977688 0.296985 C\n0.880502 0.477688 0.203015 C\n0.891269 0.221567 0.617087 C\n0.608731 0.721567 0.882913 C\n0.391269 0.778433 0.382913 C\n0.108731 0.278433 0.117087 C\n0.108731 0.778433 0.382913 C\n0.391269 0.278433 0.117087 C\n0.608731 0.221567 0.617087 C\n0.891269 0.721567 0.882913 C\n0.889797 0.614152 0.602158 C\n0.610203 0.114152 0.897842 C\n0.389797 0.385848 0.397842 C\n0.110203 0.885848 0.102158 C\n0.110203 0.385848 0.397842 C\n0.389797 0.885848 0.102158 C\n0.610203 0.614152 0.602158 C\n0.889797 0.114152 0.897842 C\n0.856967 0.064811 0.350249 N\n0.643033 0.564811 0.149751 N\n0.356967 0.935189 0.649751 N\n0.143033 0.435189 0.850249 N\n0.143033 0.935189 0.649751 N\n0.356967 0.435189 0.850249 N\n0.643033 0.064811 0.350249 N\n0.856967 0.564811 0.149751 N\n0.750000 0.974473 0.467871 N\n0.750000 0.474473 0.032129 N\n0.250000 0.025527 0.532129 N\n0.250000 0.525527 0.967871 N\n0.750000 0.412276 0.707878 Cl\n0.750000 0.912276 0.792122 Cl\n0.250000 0.587724 0.292122 Cl\n0.250000 0.087724 0.207878 Cl\n0.750000 0.660310 0.414923 Cl\n0.750000 0.160310 0.085077 Cl\n0.250000 0.339690 0.585077 Cl\n0.250000 0.839690 0.914923 Cl\n0.750000 0.177196 0.451083 O\n0.750000 0.677196 0.048917 O\n0.250000 0.822804 0.548917 O\n0.250000 0.322804 0.951083 O\n",
"nsites": 208,
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"elements": [
"Sn",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-Sn",
"density": 1.3654621536703402,
"density_atomic": 0.07612659689243471,
"volume": 2732.290795737259,
"volume_molar": 7.910692196722203,
"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
"formula_reduced": "Sn2PH32C11N3Cl2O",
"formula_anonymous": "ABC2D2E3F11G32",
"energy": -1079.50377036,
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"updated_at": "2021-11-28T01:35:15.387000Z",
"spacegroup": 62
},
{
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"elements": [
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{
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"elements": [
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],
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"density": 2.1471690480511687,
"density_atomic": 0.07297457948223433,
"volume": 3343.630093262844,
"volume_molar": 8.252381586475726,
"formula_full": "Sm4 H40 C24 S24 N12 O68 F72",
"formula_reduced": "SmH10C6S6N3O17F18",
"formula_anonymous": "AB3C6D6E10F17G18",
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"updated_at": "2021-11-28T01:35:08.341000Z",
"spacegroup": 14
},
{
"id": "mp-738707",
"created_at": "2022-09-04T14:44:59.127454Z",
"structure_string": "Si4 P4 H72 C24 I4 N4 Cl4\n1.0\n-5.084599 7.720018 9.505586\n5.084599 -7.720018 9.505586\n5.084599 7.720018 -9.505586\nSi P H C I N Cl\n4 4 72 24 4 4 4\ndirect\n0.418890 0.270319 0.505825 Si\n0.581110 0.086935 0.851429 Si\n0.764494 0.770319 0.351429 Si\n0.235506 0.586935 0.005825 Si\n0.286578 0.412454 0.410333 P\n0.713422 0.123755 0.125876 P\n0.002121 0.912454 0.625876 P\n0.997879 0.623755 0.910333 P\n0.092869 0.289681 0.242105 H\n0.907131 0.149236 0.196812 H\n0.047576 0.789681 0.696812 H\n0.952424 0.649236 0.742105 H\n0.166744 0.160362 0.209715 H\n0.833256 0.042971 0.993619 H\n0.950648 0.660362 0.493619 H\n0.049352 0.542971 0.709715 H\n0.134965 0.282165 0.378804 H\n0.865035 0.243839 0.147200 H\n0.903361 0.782165 0.647200 H\n0.096639 0.743839 0.878804 H\n0.235080 0.451981 0.251079 H\n0.764920 0.015999 0.216901 H\n0.200902 0.951981 0.716901 H\n0.799098 0.515999 0.751079 H\n0.382809 0.484620 0.334437 H\n0.617191 0.951628 0.101811 H\n0.150183 0.984620 0.601811 H\n0.849817 0.451628 0.834437 H\n0.291918 0.297320 0.169622 H\n0.708082 0.877704 0.005402 H\n0.127698 0.797320 0.505402 H\n0.872302 0.377704 0.669622 H\n0.467825 0.100468 0.278957 H\n0.532175 0.811132 0.632643 H\n0.821511 0.600468 0.132643 H\n0.178489 0.311132 0.778957 H\n0.590111 0.220312 0.461954 H\n0.409889 0.871843 0.630202 H\n0.758358 0.720312 0.130202 H\n0.241642 0.371843 0.961954 H\n0.503733 0.063642 0.389891 H\n0.496267 0.886158 0.559909 H\n0.673751 0.563642 0.059909 H\n0.326249 0.386158 0.889891 H\n0.528995 0.326832 0.740095 H\n0.471005 0.211100 0.797837 H\n0.586737 0.826832 0.297837 H\n0.413263 0.711100 0.240095 H\n0.573667 0.476088 0.772778 H\n0.426333 0.199111 0.902420 H\n0.703310 0.976088 0.402420 H\n0.296690 0.699111 0.272778 H\n0.449126 0.453476 0.786873 H\n0.550874 0.337747 0.004350 H\n0.666603 0.953476 0.504350 H\n0.333397 0.837747 0.286873 H\n0.190996 0.599585 0.505857 H\n0.809004 0.314861 0.408589 H\n0.093729 0.099585 0.908589 H\n0.906271 0.814861 0.005857 H\n0.250203 0.589943 0.640036 H\n0.749797 0.389833 0.339740 H\n0.949908 0.089943 0.839740 H\n0.050092 0.889833 0.140036 H\n0.338019 0.681747 0.632731 H\n0.661981 0.294712 0.343728 H\n0.049016 0.181747 0.843728 H\n0.950984 0.794712 0.132731 H\n0.307248 0.063416 0.428925 H\n0.692752 0.121677 0.756168 H\n0.634491 0.563416 0.256168 H\n0.365509 0.621677 0.928925 H\n0.238697 0.203517 0.497505 H\n0.761303 0.258808 0.964820 H\n0.706011 0.703517 0.464820 H\n0.293989 0.758808 0.997505 H\n0.232753 0.077317 0.304181 H\n0.767247 0.071428 0.844563 H\n0.773136 0.577317 0.344563 H\n0.226864 0.571428 0.804181 H\n0.157797 0.271470 0.299599 C\n0.842203 0.141802 0.113674 C\n0.971871 0.771470 0.613674 C\n0.028129 0.641802 0.799599 C\n0.300233 0.411745 0.278151 C\n0.699767 0.977918 0.111512 C\n0.133594 0.911745 0.611512 C\n0.866406 0.477918 0.778151 C\n0.503345 0.152470 0.398596 C\n0.496655 0.895250 0.649125 C\n0.753875 0.652470 0.149125 C\n0.246125 0.395250 0.898596 C\n0.499912 0.393321 0.721803 C\n0.500088 0.221890 0.893408 C\n0.671518 0.893321 0.393408 C\n0.328482 0.721890 0.221803 C\n0.264433 0.588083 0.561624 C\n0.735567 0.297191 0.323650 C\n0.026459 0.088083 0.823650 C\n0.973541 0.797191 0.061624 C\n0.286135 0.143032 0.426967 C\n0.713865 0.140832 0.856898 C\n0.716065 0.643032 0.356898 C\n0.283935 0.640832 0.926967 C\n0.559121 0.549858 0.597663 I\n0.440879 0.038542 0.990737 I\n0.952195 0.049858 0.490737 I\n0.047805 0.538542 0.097663 I\n0.394111 0.386072 0.482448 N\n0.605889 0.088337 0.991961 N\n0.903624 0.886072 0.491961 N\n0.096376 0.588337 0.982448 N\n0.752578 0.733080 0.728760 Cl\n0.247422 0.976182 0.980502 Cl\n0.004320 0.233080 0.480502 Cl\n0.995680 0.476182 0.228760 Cl\n",
"nsites": 116,
"nelements": 7,
"elements": [
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"P",
"H",
"C",
"I",
"N",
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],
"chemical_system": "C-Cl-H-I-N-P-Si",
"density": 1.449173309947132,
"density_atomic": 0.07772202043665322,
"volume": 1492.4985139127332,
"volume_molar": 7.748307012821809,
"formula_full": "Si4 P4 H72 C24 I4 N4 Cl4",
"formula_reduced": "SiPH18C6INCl",
"formula_anonymous": "ABCDEF6G18",
"energy": -587.9957829,
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"updated_at": "2021-11-28T01:36:50.718000Z",
"spacegroup": 45
},
{
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{
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"volume_molar": 10.587760094983123,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
"formula_reduced": "SbTe7SXeCl(OF4)9",
"formula_anonymous": "ABCDE7F9G36",
"energy": -524.20528033,
"energy_per_atom": -4.680404288660715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.57528033,
"band_gap": 1.5847000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.051000Z",
"spacegroup": 2
},
{
"id": "mp-581488",
"created_at": "2022-09-04T14:46:21.500027Z",
"structure_string": "Sb2 Te14 S2 Xe2 Cl2 O18 F72\n1.0\n10.051537 0.000000 0.000000\n0.409690 10.281752 0.000000\n2.266870 0.087860 18.960315\nSb Te S Xe Cl O F\n2 14 2 2 2 18 72\ndirect\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.091731 0.111085 0.801333 Te\n0.908269 0.888915 0.198667 Te\n0.543294 0.323761 0.833294 Te\n0.814070 0.335496 0.028722 Te\n0.708702 0.306996 0.550015 Te\n0.205601 0.205886 0.517439 Te\n0.456706 0.676239 0.166706 Te\n0.024452 0.600976 0.680267 Te\n0.653854 0.785493 0.920286 Te\n0.346146 0.214507 0.079714 Te\n0.975548 0.399024 0.319733 Te\n0.291298 0.693004 0.449985 Te\n0.185930 0.664504 0.971278 Te\n0.794399 0.794114 0.482561 Te\n0.499049 0.116983 0.297917 S\n0.500951 0.883017 0.702083 S\n0.176910 0.971228 0.288769 Xe\n0.823090 0.028772 0.711231 Xe\n0.542770 0.299938 0.307648 Cl\n0.457230 0.700062 0.692352 Cl\n0.624349 0.648084 0.986082 O\n0.932762 0.666435 0.458764 O\n0.944623 0.563911 0.598094 O\n0.635721 0.403729 0.050556 O\n0.364279 0.596271 0.949444 O\n0.416171 0.569457 0.093552 O\n0.375651 0.351916 0.013918 O\n0.443344 0.938112 0.766796 O\n0.816061 0.431264 0.499683 O\n0.556656 0.061888 0.233204 O\n0.028608 0.846756 0.271225 O\n0.356178 0.108903 0.322302 O\n0.183939 0.568736 0.500317 O\n0.971392 0.153244 0.728775 O\n0.583829 0.430543 0.906448 O\n0.067238 0.333565 0.541236 O\n0.643822 0.891097 0.677698 O\n0.055377 0.436089 0.401906 O\n0.946764 0.458173 0.727971 F\n0.183617 0.501896 0.655114 F\n0.577522 0.705776 0.846897 F\n0.578089 0.457336 0.766652 F\n0.421911 0.542664 0.233348 F\n0.264370 0.122158 0.013966 F\n0.694083 0.691734 0.549748 F\n0.725333 0.269139 0.817136 F\n0.788498 0.320150 0.633925 F\n0.225000 0.185167 0.738617 F\n0.578365 0.434233 0.582824 F\n0.422478 0.294224 0.153103 F\n0.092906 0.644798 0.763444 F\n0.171050 0.832791 0.477745 F\n0.305917 0.308266 0.450252 F\n0.661550 0.926480 0.501706 F\n0.598513 0.182604 0.597277 F\n0.696260 0.736741 0.412286 F\n0.507492 0.177890 0.890827 F\n0.870501 0.704618 0.711021 F\n0.053236 0.541827 0.272029 F\n0.421635 0.565767 0.417176 F\n0.105753 0.749613 0.639223 F\n0.881568 0.864242 0.554813 F\n0.401487 0.817396 0.402723 F\n0.572229 0.055089 0.359227 F\n0.894247 0.250387 0.360777 F\n0.877391 0.458832 0.086724 F\n0.735630 0.877842 0.986034 F\n0.954459 0.036022 0.861264 F\n0.828950 0.167209 0.522255 F\n0.885120 0.907678 0.417669 F\n0.237186 0.794207 0.030008 F\n0.122609 0.541168 0.913276 F\n0.134756 0.947287 0.760202 F\n0.510604 0.127775 0.051162 F\n0.212390 0.077851 0.866156 F\n0.518931 0.217643 0.756198 F\n0.619716 0.283248 0.470609 F\n0.045541 0.963978 0.138736 F\n0.762814 0.205793 0.969992 F\n0.211502 0.679850 0.366075 F\n0.489396 0.872225 0.948838 F\n0.129499 0.295382 0.288979 F\n0.816383 0.498104 0.344886 F\n0.820948 0.712895 0.883070 F\n0.907094 0.355202 0.236556 F\n0.215408 0.776265 0.893312 F\n0.787610 0.922149 0.133844 F\n0.303740 0.263259 0.587714 F\n0.784592 0.223735 0.106688 F\n0.640297 0.630345 0.159296 F\n0.179052 0.287105 0.116930 F\n0.953119 0.725846 0.159215 F\n0.854298 0.443608 0.950163 F\n0.380284 0.716752 0.529391 F\n0.689786 0.924977 0.856645 F\n0.310214 0.075023 0.143355 F\n0.114880 0.092322 0.582331 F\n0.865244 0.052713 0.239798 F\n0.427771 0.944911 0.640773 F\n0.274667 0.730861 0.182864 F\n0.046881 0.274154 0.840785 F\n0.118432 0.135758 0.445187 F\n0.481069 0.782357 0.243802 F\n0.988731 0.262951 0.011922 F\n0.492508 0.822110 0.109173 F\n0.011269 0.737049 0.988078 F\n0.359703 0.369655 0.840704 F\n0.775000 0.814833 0.261383 F\n0.338450 0.073520 0.498294 F\n0.145702 0.556392 0.049837 F\n",
"nsites": 112,
"nelements": 7,
"elements": [
"Sb",
"Te",
"S",
"Xe",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-S-Sb-Te-Xe",
"density": 3.460410330678206,
"density_atomic": 0.057157453861435066,
"volume": 1959.4994604118986,
"volume_molar": 10.536054972986161,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
"formula_reduced": "SbTe7SXeCl(OF4)9",
"formula_anonymous": "ABCDE7F9G36",
"energy": -524.2075819500001,
"energy_per_atom": -4.680424838839286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.57758195,
"band_gap": 1.4909,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.977000Z",
"spacegroup": 2
}
]
}