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{
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"results": [
{
"id": "mp-14345",
"created_at": "2022-09-04T14:43:52.195214Z",
"structure_string": "Ba2 Zn2 P4 O14\n1.0\n5.380611 0.000000 0.000000\n-0.530062 7.575814 0.000000\n-0.418070 -1.727020 7.476882\nBa Zn P O\n2 2 4 14\ndirect\n0.800166 0.720254 0.565510 Ba\n0.199834 0.279746 0.434490 Ba\n0.797770 0.889602 0.106074 Zn\n0.202230 0.110398 0.893926 Zn\n0.704724 0.305588 0.103867 P\n0.295276 0.694412 0.896133 P\n0.298300 0.767597 0.281820 P\n0.701700 0.232403 0.718180 P\n0.788722 0.466361 0.252297 O\n0.211278 0.533639 0.747703 O\n0.569975 0.768428 0.894063 O\n0.430025 0.231572 0.105937 O\n0.295467 0.649947 0.418395 O\n0.704533 0.350053 0.581605 O\n0.731502 0.367613 0.915782 O\n0.268498 0.632387 0.084218 O\n0.452812 0.115367 0.703193 O\n0.547188 0.884633 0.296807 O\n0.927785 0.115423 0.704003 O\n0.072215 0.884577 0.295997 O\n0.115239 0.848870 0.902646 O\n0.884761 0.151130 0.097354 O\n",
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{
"id": "mp-19816",
"created_at": "2022-09-04T14:43:52.213442Z",
"structure_string": "Sm4 In2\n1.0\n2.773845 -4.804440 0.000000\n2.773845 4.804440 0.000000\n0.000000 0.000000 6.911947\nSm In\n4 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.250000 Sm\n0.333333 0.666667 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n",
"nsites": 6,
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"elements": [
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"spacegroup": 194
},
{
"id": "mp-18182",
"created_at": "2022-09-04T14:43:52.217467Z",
"structure_string": "Cs4 Na12 Ti4 O16\n1.0\n6.614750 0.000000 0.000000\n1.548078 8.499647 0.000000\n2.736512 0.983056 11.055788\nCs Na Ti O\n4 12 4 16\ndirect\n0.041240 0.135101 0.626058 Cs\n0.958760 0.864899 0.373942 Cs\n0.032891 0.379857 0.873657 Cs\n0.967109 0.620143 0.126343 Cs\n0.203671 0.166274 0.145087 Na\n0.796329 0.833726 0.854913 Na\n0.504879 0.665840 0.392627 Na\n0.495121 0.334160 0.607373 Na\n0.182510 0.446394 0.396234 Na\n0.539325 0.429674 0.125391 Na\n0.204719 0.942515 0.895884 Na\n0.795281 0.057485 0.104116 Na\n0.570677 0.956172 0.625173 Na\n0.429323 0.043828 0.374827 Na\n0.460675 0.570326 0.874609 Na\n0.817490 0.553606 0.603766 Na\n0.165434 0.715087 0.645294 Ti\n0.834566 0.284913 0.354706 Ti\n0.580170 0.212828 0.862345 Ti\n0.419830 0.787172 0.137655 Ti\n0.347081 0.838145 0.541870 O\n0.652919 0.161855 0.458130 O\n0.429447 0.114412 0.784932 O\n0.570553 0.885588 0.215068 O\n0.181737 0.713757 0.804311 O\n0.818263 0.286243 0.195689 O\n0.817208 0.083607 0.897285 O\n0.182792 0.916393 0.102715 O\n0.669358 0.377284 0.753054 O\n0.330642 0.622716 0.246946 O\n0.586787 0.690230 0.004856 O\n0.413213 0.309770 0.995144 O\n0.887553 0.798280 0.645221 O\n0.798058 0.482145 0.412115 O\n0.112447 0.201720 0.354779 O\n0.201942 0.517855 0.587885 O\n",
"nsites": 36,
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"elements": [
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"Na",
"Ti",
"O"
],
"chemical_system": "Cs-Na-O-Ti",
"density": 3.35254077098204,
"density_atomic": 0.05791598862565727,
"volume": 621.5900108808934,
"volume_molar": 10.398062612596311,
"formula_full": "Cs4 Na12 Ti4 O16",
"formula_reduced": "CsNa3TiO4",
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{
"id": "mp-866109",
"created_at": "2022-09-04T14:43:52.263027Z",
"structure_string": "Ho1 Nb1 Os2\n1.0\n0.000000 3.282558 3.282558\n3.282558 0.000000 3.282558\n3.282558 3.282558 0.000000\nHo Nb Os\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
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"elements": [
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"density": 14.983196514104673,
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"volume": 70.74035273007937,
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"formula_full": "Ho1 Nb1 Os2",
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"updated_at": "2021-11-28T01:36:21.371000Z",
"spacegroup": 225
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{
"id": "mp-703297",
"created_at": "2022-09-04T14:43:52.122695Z",
"structure_string": "H14 S2 N4 O8\n1.0\n5.588455 0.000000 0.000000\n2.158147 5.183434 0.000000\n2.236836 1.943610 8.174597\nH S N O\n14 2 4 8\ndirect\n0.794955 0.822185 0.965171 H\n0.205045 0.177815 0.034829 H\n0.994840 0.756889 0.106904 H\n0.005160 0.243111 0.893096 H\n0.668583 0.949812 0.132348 H\n0.331417 0.050188 0.867652 H\n0.755212 0.621194 0.149212 H\n0.244788 0.378806 0.850788 H\n0.797359 0.233330 0.431549 H\n0.202641 0.766670 0.568451 H\n0.822722 0.100684 0.636353 H\n0.177278 0.899316 0.363647 H\n0.061194 0.229386 0.505445 H\n0.938806 0.770614 0.494555 H\n0.596905 0.624652 0.725165 S\n0.403095 0.375348 0.274835 S\n0.926204 0.127817 0.518399 N\n0.073796 0.872183 0.481601 N\n0.806171 0.790625 0.087139 N\n0.193829 0.209375 0.912861 N\n0.692851 0.662159 0.545108 O\n0.307149 0.337841 0.454892 O\n0.714215 0.342599 0.810844 O\n0.285785 0.657401 0.189156 O\n0.303582 0.693506 0.753673 O\n0.696418 0.306494 0.246327 O\n0.666527 0.804980 0.788799 O\n0.333473 0.195020 0.211201 O\n",
"nsites": 28,
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"elements": [
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"N",
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],
"chemical_system": "H-N-O-S",
"density": 1.8391226977675763,
"density_atomic": 0.11824488098574437,
"volume": 236.7967202180675,
"volume_molar": 5.09293993092693,
"formula_full": "H14 S2 N4 O8",
"formula_reduced": "H7S(NO2)2",
"formula_anonymous": "AB2C4D7",
"energy": -158.45250764,
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"updated_at": "2021-11-28T01:36:23.383000Z",
"spacegroup": 2
},
{
"id": "mp-1264218",
"created_at": "2022-09-04T14:43:52.127252Z",
"structure_string": "Li8 Mn8 Si12 O36\n1.0\n10.599562 0.001301 -0.142758\n0.000907 7.281799 0.000639\n-3.816256 0.000489 11.301948\nLi Mn Si O\n8 8 12 36\ndirect\n0.052860 0.941047 0.617617 Li\n0.052853 0.558917 0.117606 Li\n0.421016 0.075625 0.689193 Li\n0.578997 0.575742 0.810776 Li\n0.421003 0.424258 0.189224 Li\n0.578984 0.924375 0.310807 Li\n0.947147 0.441083 0.882394 Li\n0.947140 0.058953 0.382383 Li\n0.049468 0.887205 0.914018 Mn\n0.049470 0.612472 0.414028 Mn\n0.433716 0.666647 0.548176 Mn\n0.565835 0.167070 0.951759 Mn\n0.434165 0.832930 0.048241 Mn\n0.566284 0.333353 0.451824 Mn\n0.950530 0.387528 0.585972 Mn\n0.950532 0.112795 0.085982 Mn\n0.222937 0.524257 0.942786 Si\n0.238572 0.145990 0.845315 Si\n0.266506 0.484396 0.705451 Si\n0.222953 0.975624 0.442810 Si\n0.238594 0.353887 0.345285 Si\n0.266521 0.015512 0.205428 Si\n0.733479 0.984488 0.794572 Si\n0.761406 0.646113 0.654715 Si\n0.777047 0.024376 0.557190 Si\n0.733494 0.515604 0.294549 Si\n0.761428 0.854010 0.154685 Si\n0.777063 0.475743 0.057214 Si\n0.092141 0.615645 0.964950 O\n0.117061 0.004464 0.786071 O\n0.133506 0.503088 0.587627 O\n0.187694 0.301842 0.922917 O\n0.092147 0.884283 0.464948 O\n0.236411 0.593989 0.815615 O\n0.283146 0.257918 0.741059 O\n0.117039 0.495522 0.286058 O\n0.360996 0.568741 0.049945 O\n0.133498 0.996899 0.087626 O\n0.376147 0.049772 0.927753 O\n0.187730 0.198116 0.422936 O\n0.236471 0.905972 0.315652 O\n0.406907 0.554130 0.696512 O\n0.283122 0.242001 0.241018 O\n0.360998 0.931027 0.549981 O\n0.376145 0.450027 0.427684 O\n0.406917 0.945681 0.196475 O\n0.593083 0.054319 0.803525 O\n0.623855 0.549973 0.572316 O\n0.639002 0.068973 0.450019 O\n0.716878 0.757999 0.758982 O\n0.593093 0.445870 0.303488 O\n0.763529 0.094028 0.684348 O\n0.812270 0.801884 0.577064 O\n0.623853 0.950228 0.072247 O\n0.866502 0.003101 0.912374 O\n0.639004 0.431259 0.950055 O\n0.882961 0.504478 0.713942 O\n0.716854 0.742082 0.258941 O\n0.763589 0.406011 0.184385 O\n0.907853 0.115717 0.535052 O\n0.812306 0.698158 0.077083 O\n0.866494 0.496912 0.412373 O\n0.882939 0.995536 0.213929 O\n0.907859 0.384354 0.035050 O\n",
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"volume": 868.3610460816609,
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"formula_full": "Li8 Mn8 Si12 O36",
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{
"id": "mp-1224812",
"created_at": "2022-09-04T14:43:52.128836Z",
"structure_string": "Ga1 Co4\n1.0\n10.068144 -1.292679 0.000000\n10.068144 1.292679 0.000000\n9.902173 0.000000 2.232826\nGa Co\n1 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.597937 0.597937 0.597937 Co\n0.200188 0.200188 0.200188 Co\n0.799812 0.799812 0.799812 Co\n0.402063 0.402063 0.402063 Co\n",
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{
"id": "mp-1205525",
"created_at": "2022-09-04T14:43:52.132136Z",
"structure_string": "Sr2 Fe1 Bi1 O6\n1.0\n-4.108320 -4.108320 0.000000\n-4.108320 0.000000 -4.108320\n0.000000 -4.108320 -4.108320\nSr Fe Bi O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Bi\n0.744293 0.744293 0.255707 O\n0.255707 0.255707 0.744293 O\n0.744293 0.255707 0.744293 O\n0.255707 0.744293 0.255707 O\n0.255707 0.744293 0.744293 O\n0.744293 0.255707 0.255707 O\n",
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"volume": 138.68285922290073,
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"formula_full": "Sr2 Fe1 Bi1 O6",
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"energy": -67.55814448000001,
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{
"id": "mp-753948",
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"structure_string": "Pr2 Ti2 O6\n1.0\n4.754372 -2.837969 0.000000\n4.754372 2.837969 0.000000\n3.060337 0.000000 4.614375\nPr Ti O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.750000 0.170796 0.329204 O\n0.670796 0.250000 0.829204 O\n0.829204 0.670796 0.250000 O\n0.170796 0.329204 0.750000 O\n0.329204 0.750000 0.170796 O\n0.250000 0.829204 0.670796 O\n",
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"formula_full": "Pr2 Ti2 O6",
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{
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"structure_string": "Ca2 H32 O20\n1.0\n6.353533 0.000000 0.000000\n0.258100 6.358876 0.000000\n1.084692 2.390179 11.621722\nCa H O\n2 32 20\ndirect\n0.037723 0.036090 0.516246 Ca\n0.991118 0.965666 0.985633 Ca\n0.291133 0.080924 0.713649 H\n0.368523 0.284115 0.611314 H\n0.644048 0.926081 0.662485 H\n0.656520 0.722853 0.600217 H\n0.074961 0.604338 0.618851 H\n0.322263 0.643160 0.600347 H\n0.956321 0.317993 0.664067 H\n0.723549 0.382585 0.610491 H\n0.299933 0.958442 0.147616 H\n0.342138 0.721050 0.112202 H\n0.714684 0.066618 0.198322 H\n0.670821 0.267655 0.096000 H\n0.042950 0.280396 0.141851 H\n0.283554 0.371725 0.112850 H\n0.834421 0.665563 0.190811 H\n0.693365 0.614080 0.094687 H\n0.593116 0.741859 0.401209 H\n0.725320 0.041433 0.360265 H\n0.240016 0.192107 0.291030 H\n0.427403 0.056093 0.355504 H\n0.726354 0.401000 0.406134 H\n0.969084 0.438278 0.376088 H\n0.149158 0.727734 0.290095 H\n0.261306 0.618140 0.398774 H\n0.742211 0.171268 0.792938 H\n0.571164 0.030814 0.874297 H\n0.412720 0.734751 0.914719 H\n0.297652 0.109390 0.863900 H\n0.736379 0.626209 0.888575 H\n0.881331 0.729514 0.779194 H\n0.272590 0.408913 0.913008 H\n0.039833 0.455339 0.879844 H\n0.538291 0.542181 0.564931 O\n0.478098 0.536266 0.063020 O\n0.534766 0.578963 0.437844 O\n0.478220 0.582973 0.935763 O\n0.264423 0.168497 0.633982 O\n0.744815 0.832648 0.627694 O\n0.177973 0.712285 0.619590 O\n0.822354 0.262196 0.648966 O\n0.232890 0.826490 0.139264 O\n0.772740 0.149960 0.119781 O\n0.192882 0.249143 0.155208 O\n0.836721 0.666291 0.108843 O\n0.641583 0.942929 0.330604 O\n0.286140 0.135831 0.370033 O\n0.861649 0.320969 0.390710 O\n0.118036 0.660854 0.372780 O\n0.708605 0.103280 0.874934 O\n0.316731 0.961529 0.851173 O\n0.886363 0.667770 0.861610 O\n0.145871 0.333886 0.899738 O\n",
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"density": 1.5292085782613962,
"density_atomic": 0.11500788877117404,
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"volume_molar": 5.236284940402636,
"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
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"formation_energy": null,
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"band_gap": 4.0013000000000005,
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"updated_at": "2021-11-28T01:36:23.524000Z",
"spacegroup": 1
},
{
"id": "mp-1181303",
"created_at": "2022-09-04T14:43:52.146940Z",
"structure_string": "Fe1 Sb1 Cl8 O8\n1.0\n7.472041 0.000000 0.000000\n-0.195036 8.571719 0.000000\n-0.486343 -0.363071 9.054729\nFe Sb Cl O\n1 1 8 8\ndirect\n0.007117 0.997121 0.000672 Fe\n0.498835 0.515203 0.501004 Sb\n0.042071 0.994301 0.752670 Cl\n0.018193 0.961284 0.250142 Cl\n0.493915 0.503280 0.760579 Cl\n0.518980 0.521601 0.242371 Cl\n0.754846 0.699637 0.533074 Cl\n0.272961 0.299808 0.471633 Cl\n0.266086 0.698078 0.495552 Cl\n0.726532 0.304221 0.504608 Cl\n0.017992 0.780413 0.016796 O\n0.889598 0.222677 0.008347 O\n0.250361 0.982749 0.991617 O\n0.768021 0.114751 0.998244 O\n0.513357 0.979355 0.557406 O\n0.959463 0.485020 0.602528 O\n0.494199 0.998704 0.424071 O\n0.007474 0.441794 0.388687 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-Sb",
"density": 1.6871241588768604,
"density_atomic": 0.03103772469317368,
"volume": 579.9394181738732,
"volume_molar": 19.402648936197593,
"formula_full": "Fe1 Sb1 Cl8 O8",
"formula_reduced": "FeSb(ClO)8",
"formula_anonymous": "ABC8D8",
"energy": -65.03621991,
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"updated_at": "2021-11-28T01:36:23.962000Z",
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},
{
"id": "mp-973325",
"created_at": "2022-09-04T14:43:52.177030Z",
"structure_string": "Li2 Mg1 Ge1\n1.0\n0.000000 3.164145 3.164145\n3.164145 0.000000 3.164145\n3.164145 3.164145 0.000000\nLi Mg Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ge\n",
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"elements": [
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"Mg",
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],
"chemical_system": "Ge-Li-Mg",
"density": 2.9046616275259893,
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"volume": 63.3576597666647,
"volume_molar": 9.53871863347609,
"formula_full": "Li2 Mg1 Ge1",
"formula_reduced": "Li2MgGe",
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"updated_at": "2021-11-28T01:36:19.874000Z",
"spacegroup": 225
}
]
}