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{
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{
"id": "mp-1236234",
"created_at": "2022-09-04T14:45:18.481509Z",
"structure_string": "Li1 Dy2 Nb2 O8\n1.0\n-3.689544 3.726218 3.377972\n3.726218 -3.689544 3.377972\n3.635223 3.635223 -3.337677\nLi Dy Nb O\n1 2 2 8\ndirect\n0.364832 0.635168 0.250000 Li\n0.643077 0.356923 0.250000 Dy\n0.368248 0.631752 0.750000 Dy\n0.882071 0.117929 0.750000 Nb\n0.104019 0.895981 0.250000 Nb\n0.669968 0.108132 0.915609 O\n0.255088 0.310089 0.960809 O\n0.891868 0.330032 0.584391 O\n0.689911 0.744912 0.539191 O\n0.302382 0.274464 0.430841 O\n0.725536 0.697619 0.069159 O\n0.119659 0.652076 0.389541 O\n0.347924 0.880341 0.110459 O\n",
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{
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"structure_string": "Mg12 Si8\n1.0\n5.209022 0.000000 0.000000\n0.973697 5.304000 0.000000\n0.368309 1.706429 14.007363\nMg Si\n12 8\ndirect\n0.584886 0.439422 0.754510 Mg\n0.149913 0.034955 0.758237 Mg\n0.676331 0.874742 0.870759 Mg\n0.062674 0.599828 0.629709 Mg\n0.937326 0.400172 0.370291 Mg\n0.792467 0.288319 0.001079 Mg\n0.850087 0.965045 0.241763 Mg\n0.415114 0.560578 0.245490 Mg\n0.766654 0.890082 0.467191 Mg\n0.323669 0.125258 0.129241 Mg\n0.207533 0.711681 0.998921 Mg\n0.233346 0.109918 0.532809 Mg\n0.305001 0.217584 0.931829 Si\n0.699851 0.374663 0.545989 Si\n0.061309 0.532292 0.819817 Si\n0.635860 0.002320 0.663466 Si\n0.300149 0.625337 0.454011 Si\n0.694999 0.782416 0.068171 Si\n0.364140 0.997680 0.336534 Si\n0.938691 0.467708 0.180183 Si\n",
"nsites": 20,
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"elements": [
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"formula_full": "Mg12 Si8",
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"formula_anonymous": "A2B3",
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"updated_at": "2021-11-28T01:37:06.721000Z",
"spacegroup": 2
},
{
"id": "mp-754169",
"created_at": "2022-09-04T14:45:18.494094Z",
"structure_string": "Li3 Co4 Sn1 O8\n1.0\n3.032107 5.193004 0.000000\n-3.032107 5.193004 0.000000\n0.000000 3.518600 4.972671\nLi Co Sn O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Sn\n0.255298 0.255298 0.262151 O\n0.253363 0.740198 0.760126 O\n0.740198 0.253363 0.760126 O\n0.750393 0.750393 0.266036 O\n0.249607 0.249607 0.733964 O\n0.259802 0.746637 0.239874 O\n0.746637 0.259802 0.239874 O\n0.744702 0.744702 0.737849 O\n",
"nsites": 16,
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"elements": [
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"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
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"density_atomic": 0.10217321996272899,
"volume": 156.59680693078403,
"volume_molar": 5.8940500868982815,
"formula_full": "Li3 Co4 Sn1 O8",
"formula_reduced": "Li3Co4SnO8",
"formula_anonymous": "AB3C4D8",
"energy": -104.90940548,
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"spacegroup": 12
},
{
"id": "mp-1203386",
"created_at": "2022-09-04T14:45:18.526629Z",
"structure_string": "K8 H12 Ir4 N4 Cl20\n1.0\n7.041246 0.000000 0.000000\n0.000000 10.151839 0.000000\n0.000000 0.000000 13.802734\nK H Ir N Cl\n8 12 4 4 20\ndirect\n0.868856 0.501391 0.346759 K\n0.631144 0.998609 0.846759 K\n0.131144 0.001391 0.653241 K\n0.368856 0.498609 0.153241 K\n0.131144 0.498609 0.653241 K\n0.368856 0.001391 0.153241 K\n0.868856 0.998609 0.346759 K\n0.631144 0.501391 0.846759 K\n0.080981 0.832176 0.995867 H\n0.419019 0.667824 0.495867 H\n0.919019 0.332177 0.004133 H\n0.580981 0.167824 0.504133 H\n0.919019 0.167824 0.004133 H\n0.580981 0.332177 0.504133 H\n0.080981 0.667824 0.995867 H\n0.419019 0.832176 0.495867 H\n0.922390 0.750000 0.932121 H\n0.577610 0.750000 0.432121 H\n0.077610 0.250000 0.067879 H\n0.422390 0.250000 0.567879 H\n0.813614 0.750000 0.114139 Ir\n0.686386 0.750000 0.614139 Ir\n0.186386 0.250000 0.885861 Ir\n0.313614 0.250000 0.385861 Ir\n0.994917 0.750000 0.996685 N\n0.505083 0.750000 0.496685 N\n0.005083 0.250000 0.003315 N\n0.494917 0.250000 0.503315 N\n0.085293 0.750000 0.215347 Cl\n0.414707 0.750000 0.715347 Cl\n0.914707 0.250000 0.784653 Cl\n0.585293 0.250000 0.284653 Cl\n0.817009 0.516849 0.110945 Cl\n0.682991 0.983151 0.610945 Cl\n0.182991 0.016849 0.889055 Cl\n0.317009 0.483151 0.389055 Cl\n0.182991 0.483151 0.889055 Cl\n0.317009 0.016849 0.389055 Cl\n0.817009 0.983151 0.110945 Cl\n0.682991 0.516849 0.610945 Cl\n0.547888 0.750000 0.006564 Cl\n0.952112 0.750000 0.506564 Cl\n0.452112 0.250000 0.993436 Cl\n0.047888 0.250000 0.493436 Cl\n0.607462 0.750000 0.253864 Cl\n0.892538 0.750000 0.753864 Cl\n0.392538 0.250000 0.746136 Cl\n0.107462 0.250000 0.246136 Cl\n",
"nsites": 48,
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"elements": [
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"H",
"Ir",
"N",
"Cl"
],
"chemical_system": "Cl-H-Ir-K-N",
"density": 3.128462307195342,
"density_atomic": 0.04864989191379439,
"volume": 986.6414520520216,
"volume_molar": 12.37852854980847,
"formula_full": "K8 H12 Ir4 N4 Cl20",
"formula_reduced": "K2H3IrNCl5",
"formula_anonymous": "ABC2D3E5",
"energy": -217.61901586,
"energy_per_atom": -4.533729497083333,
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"updated_at": "2021-11-28T01:36:55.225000Z",
"spacegroup": 62
},
{
"id": "mp-1095512",
"created_at": "2022-09-04T14:45:18.544770Z",
"structure_string": "Nd4 Fe4 Si4\n1.0\n0.000000 -3.858044 0.000000\n-5.277985 0.000000 0.000000\n0.000000 0.000000 -10.406060\nNd Fe Si\n4 4 4\ndirect\n0.750000 0.749128 0.028834 Nd\n0.750000 0.249069 0.471172 Nd\n0.250000 0.250931 0.971172 Nd\n0.250000 0.750872 0.528834 Nd\n0.750000 0.245929 0.196397 Fe\n0.750000 0.745977 0.303853 Fe\n0.250000 0.754023 0.803853 Fe\n0.250000 0.254071 0.696397 Fe\n0.750000 0.503121 0.749852 Si\n0.750000 0.003640 0.749891 Si\n0.250000 0.496360 0.249891 Si\n0.250000 0.996879 0.249852 Si\n",
"nsites": 12,
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"elements": [
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"Si"
],
"chemical_system": "Fe-Nd-Si",
"density": 7.152382567264275,
"density_atomic": 0.05663169918064705,
"volume": 211.89546091000574,
"volume_molar": 10.633869100042768,
"formula_full": "Nd4 Fe4 Si4",
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{
"id": "mp-768517",
"created_at": "2022-09-04T14:45:18.545198Z",
"structure_string": "Tm8 Ge4 O20\n1.0\n6.942018 0.000000 0.000000\n0.000000 6.688558 0.000000\n0.000000 2.163145 8.961782\nTm Ge O\n8 4 20\ndirect\n0.872378 0.271433 0.029140 Tm\n0.627622 0.771433 0.029140 Tm\n0.862681 0.469068 0.359886 Tm\n0.637319 0.969068 0.359886 Tm\n0.362681 0.030932 0.640114 Tm\n0.137319 0.530932 0.640114 Tm\n0.372378 0.228567 0.970860 Tm\n0.127622 0.728567 0.970860 Tm\n0.405257 0.478053 0.301431 Ge\n0.094743 0.978053 0.301431 Ge\n0.905257 0.021947 0.698569 Ge\n0.594743 0.521947 0.698569 Ge\n0.139130 0.009753 0.105202 O\n0.613453 0.073701 0.109489 O\n0.360870 0.509753 0.105202 O\n0.886547 0.573701 0.109489 O\n0.915346 0.181245 0.281497 O\n0.305966 0.014566 0.392010 O\n0.584654 0.681245 0.281497 O\n0.570724 0.288244 0.390115 O\n0.194034 0.514566 0.392010 O\n0.929276 0.788244 0.390115 O\n0.070724 0.211756 0.609885 O\n0.805966 0.485434 0.607990 O\n0.429276 0.711756 0.609885 O\n0.415346 0.318755 0.718503 O\n0.694034 0.985434 0.607990 O\n0.084654 0.818755 0.718503 O\n0.113453 0.426299 0.890511 O\n0.639130 0.490247 0.894798 O\n0.386547 0.926299 0.890511 O\n0.860870 0.990247 0.894798 O\n",
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"volume_molar": 7.830933431489381,
"formula_full": "Tm8 Ge4 O20",
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{
"id": "mp-1214101",
"created_at": "2022-09-04T14:45:18.556944Z",
"structure_string": "Ca2 Al4 Si12 H8 O32\n1.0\n14.031666 0.000000 0.000000\n0.000000 6.897810 0.000000\n0.000000 3.748240 9.461884\nCa Al Si H O\n2 4 12 8 32\ndirect\n0.712170 0.654550 0.249898 Ca\n0.287830 0.654550 0.749898 Ca\n0.492841 0.589777 0.194106 Al\n0.507159 0.589777 0.694106 Al\n0.856429 0.985524 0.043402 Al\n0.143571 0.985524 0.543402 Al\n0.972763 0.615268 0.255393 Si\n0.027237 0.615268 0.755393 Si\n0.874206 0.951313 0.734061 Si\n0.125794 0.951313 0.234061 Si\n0.460928 0.303572 0.002387 Si\n0.539072 0.303572 0.502387 Si\n0.349852 0.931840 0.210889 Si\n0.650148 0.931840 0.710889 Si\n0.623750 0.002622 0.998506 Si\n0.376250 0.002622 0.498506 Si\n0.999866 0.329379 0.073800 Si\n0.000134 0.329379 0.573800 Si\n0.732826 0.491602 0.054528 H\n0.267174 0.491602 0.554528 H\n0.755855 0.562250 0.532245 H\n0.244145 0.562250 0.032245 H\n0.643771 0.948426 0.337009 H\n0.356229 0.948426 0.837009 H\n0.793245 0.269749 0.367292 H\n0.206755 0.269749 0.867292 H\n0.980872 0.428950 0.194733 O\n0.019128 0.428950 0.694733 O\n0.967732 0.517005 0.426943 O\n0.032268 0.517005 0.926943 O\n0.886955 0.940158 0.893161 O\n0.113045 0.940158 0.393161 O\n0.386526 0.106871 0.060263 O\n0.613474 0.106871 0.560263 O\n0.376296 0.019469 0.335776 O\n0.623704 0.019469 0.835776 O\n0.398314 0.708559 0.243210 O\n0.601686 0.708559 0.743210 O\n0.730705 0.985680 0.065764 O\n0.269295 0.985680 0.565764 O\n0.905928 0.206610 0.057448 O\n0.094072 0.206610 0.557448 O\n0.458092 0.446091 0.095761 O\n0.541908 0.446091 0.595761 O\n0.579435 0.781612 0.105838 O\n0.420565 0.781612 0.605838 O\n0.764458 0.914683 0.696752 O\n0.235542 0.914683 0.196752 O\n0.568613 0.206437 0.005384 O\n0.431387 0.206437 0.505384 O\n0.570660 0.445041 0.338452 O\n0.429340 0.445041 0.838452 O\n0.906898 0.177090 0.619045 O\n0.093102 0.177090 0.119045 O\n0.936933 0.772031 0.703053 O\n0.063067 0.772031 0.203053 O\n0.873066 0.746043 0.196601 O\n0.126934 0.746043 0.696601 O\n",
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"formula_full": "Ca2 Al4 Si12 H8 O32",
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{
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"structure_string": "Sr4 Yb8 O16\n1.0\n3.472097 0.000000 0.000000\n0.000000 9.812791 0.000000\n0.000000 0.000000 11.948053\nSr Yb O\n4 8 16\ndirect\n0.750000 0.250320 0.842907 Sr\n0.250000 0.749680 0.157093 Sr\n0.750000 0.750320 0.657093 Sr\n0.250000 0.249680 0.342907 Sr\n0.250000 0.576140 0.891269 Yb\n0.750000 0.423860 0.108731 Yb\n0.250000 0.076140 0.608731 Yb\n0.750000 0.923860 0.391269 Yb\n0.750000 0.914897 0.894784 Yb\n0.250000 0.085103 0.105216 Yb\n0.750000 0.414897 0.605216 Yb\n0.250000 0.585103 0.394784 Yb\n0.250000 0.577446 0.584850 O\n0.750000 0.422554 0.415150 O\n0.250000 0.077446 0.915150 O\n0.750000 0.922554 0.084850 O\n0.250000 0.489340 0.222310 O\n0.750000 0.510660 0.777690 O\n0.250000 0.989340 0.277690 O\n0.750000 0.010660 0.722310 O\n0.250000 0.867666 0.519942 O\n0.750000 0.132334 0.480058 O\n0.250000 0.367666 0.980058 O\n0.750000 0.632334 0.019942 O\n0.750000 0.714115 0.318256 O\n0.250000 0.285885 0.681744 O\n0.750000 0.214115 0.181744 O\n0.250000 0.785885 0.818256 O\n",
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{
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{
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{
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"structure_string": "Ca4 V8 O16\n1.0\n11.183741 0.000000 0.000000\n0.000000 5.244705 0.000000\n0.000000 0.080092 6.045797\nCa V O\n4 8 16\ndirect\n0.749680 0.652895 0.251111 Ca\n0.249680 0.347105 0.748889 Ca\n0.250614 0.967817 0.250514 Ca\n0.750614 0.032183 0.749486 Ca\n0.489213 0.995272 0.747654 V\n0.010812 0.987975 0.745768 V\n0.510812 0.012025 0.254232 V\n0.989213 0.004728 0.252346 V\n0.499374 0.503547 0.497338 V\n0.000318 0.492251 0.001173 V\n0.500318 0.507749 0.998827 V\n0.999374 0.496453 0.502662 V\n0.400999 0.659962 0.742352 O\n0.097332 0.649491 0.748002 O\n0.597332 0.350509 0.251998 O\n0.900999 0.340038 0.257648 O\n0.588605 0.322295 0.749443 O\n0.910512 0.308641 0.745280 O\n0.410512 0.691359 0.254720 O\n0.088605 0.677705 0.250557 O\n0.604361 0.842500 0.495817 O\n0.900625 0.829369 0.995595 O\n0.400625 0.170631 0.004405 O\n0.104361 0.157500 0.504183 O\n0.395171 0.163190 0.498896 O\n0.104131 0.169527 0.002518 O\n0.604131 0.830473 0.997482 O\n0.895171 0.836810 0.501104 O\n",
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{
"id": "mp-1026748",
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"structure_string": "La1 Mg14 Nb1\n1.0\n6.540595 -0.000000 -0.000000\n-3.270298 5.664321 -0.000000\n0.000000 -0.000000 10.150319\nLa Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 La\n0.175964 0.837982 0.125000 Mg\n0.165743 0.832871 0.625000 Mg\n0.662018 0.324036 0.125000 Mg\n0.667129 0.334257 0.625000 Mg\n0.662018 0.837982 0.125000 Mg\n0.667129 0.832871 0.625000 Mg\n0.332684 0.167316 0.387999 Mg\n0.332684 0.167316 0.862001 Mg\n0.332684 0.665369 0.387999 Mg\n0.332684 0.665369 0.862001 Mg\n0.834631 0.167316 0.387999 Mg\n0.834631 0.167316 0.862001 Mg\n0.833333 0.666667 0.370117 Mg\n0.833333 0.666667 0.879883 Mg\n0.166667 0.333333 0.625000 Nb\n",
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}