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{
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"results": [
{
"id": "mp-1028827",
"created_at": "2022-09-04T14:44:15.007529Z",
"structure_string": "Te2 Mo1 W3 Se6\n1.0\n1.690810 -2.928569 0.000000\n1.690810 2.928569 0.000000\n0.000000 0.000000 38.486172\nTe Mo W Se\n2 1 3 6\ndirect\n0.333333 0.666667 0.706656 Te\n0.333333 0.666667 0.608419 Te\n0.666667 0.333333 0.281818 Mo\n0.333333 0.666667 0.093922 W\n0.333333 0.666667 0.469662 W\n0.666667 0.333333 0.657560 W\n0.333333 0.666667 0.324813 Se\n0.666667 0.333333 0.050772 Se\n0.666667 0.333333 0.426492 Se\n0.666667 0.333333 0.137076 Se\n0.666667 0.333333 0.512793 Se\n0.333333 0.666667 0.238765 Se\n",
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"spacegroup": 156
},
{
"id": "mp-1196459",
"created_at": "2022-09-04T14:44:26.637629Z",
"structure_string": "Al16 Sb40 Se48 Br72\n1.0\n0.000000 9.779849 0.000000\n-0.085970 0.000000 23.982609\n27.104946 0.000000 -5.865254\nAl Sb Se Br\n16 40 48 72\ndirect\n0.773690 0.855261 0.313162 Al\n0.773690 0.644739 0.686838 Al\n0.226310 0.144739 0.686838 Al\n0.226310 0.355261 0.313162 Al\n0.740582 0.586169 0.435873 Al\n0.740582 0.913831 0.564127 Al\n0.259418 0.413831 0.564127 Al\n0.259418 0.086169 0.435873 Al\n0.737841 0.462371 0.193630 Al\n0.737841 0.037629 0.806370 Al\n0.262159 0.537629 0.806370 Al\n0.262159 0.962371 0.193630 Al\n0.230526 0.596371 0.042671 Al\n0.230526 0.903629 0.957329 Al\n0.769474 0.403629 0.957329 Al\n0.769474 0.096371 0.042671 Al\n0.291608 0.750000 0.500000 Sb\n0.708392 0.250000 0.500000 Sb\n0.047752 0.842938 0.435628 Sb\n0.047752 0.657062 0.564372 Sb\n0.952248 0.157062 0.564372 Sb\n0.952248 0.342938 0.435628 Sb\n0.425963 0.852831 0.412561 Sb\n0.425963 0.647169 0.587439 Sb\n0.574037 0.147169 0.587439 Sb\n0.574037 0.352831 0.412561 Sb\n0.234836 0.712687 0.346098 Sb\n0.234836 0.787313 0.653902 Sb\n0.765164 0.287313 0.653902 Sb\n0.765164 0.212687 0.346098 Sb\n0.084017 0.549354 0.300462 Sb\n0.084017 0.950646 0.699538 Sb\n0.915983 0.450646 0.699538 Sb\n0.915983 0.049354 0.300462 Sb\n0.469853 0.574532 0.300889 Sb\n0.469853 0.925468 0.699111 Sb\n0.530147 0.425468 0.699111 Sb\n0.530147 0.074532 0.300889 Sb\n0.241334 0.627271 0.201285 Sb\n0.241334 0.872729 0.798715 Sb\n0.758666 0.372729 0.798715 Sb\n0.758666 0.127271 0.201285 Sb\n0.796698 0.750000 0.000000 Sb\n0.203302 0.250000 0.000000 Sb\n0.548207 0.878438 0.040651 Sb\n0.548207 0.621562 0.959349 Sb\n0.451793 0.121562 0.959349 Sb\n0.451793 0.378438 0.040651 Sb\n0.922466 0.905437 0.066004 Sb\n0.922466 0.594563 0.933996 Sb\n0.077534 0.094563 0.933996 Sb\n0.077534 0.405437 0.066004 Sb\n0.722947 0.814260 0.148260 Sb\n0.722947 0.685740 0.851740 Sb\n0.277053 0.185740 0.851740 Sb\n0.277053 0.314260 0.148260 Sb\n0.269792 0.869989 0.494334 Se\n0.269792 0.630011 0.505666 Se\n0.730208 0.130011 0.505666 Se\n0.730208 0.369989 0.494334 Se\n0.075977 0.730481 0.434905 Se\n0.075977 0.769519 0.565095 Se\n0.924023 0.269519 0.565095 Se\n0.924023 0.230481 0.434905 Se\n0.458611 0.741099 0.401110 Se\n0.458611 0.758901 0.598890 Se\n0.541389 0.258901 0.598890 Se\n0.541389 0.241099 0.401110 Se\n0.201821 0.846482 0.358594 Se\n0.201821 0.653518 0.641406 Se\n0.798179 0.153518 0.641406 Se\n0.798179 0.346482 0.358594 Se\n0.265082 0.607305 0.369307 Se\n0.265082 0.892695 0.630693 Se\n0.734918 0.392695 0.630693 Se\n0.734918 0.107305 0.369307 Se\n0.437038 0.669384 0.267671 Se\n0.437038 0.830616 0.732329 Se\n0.562962 0.330616 0.732329 Se\n0.562962 0.169384 0.267671 Se\n0.031392 0.637844 0.262691 Se\n0.031392 0.862156 0.737309 Se\n0.968608 0.362156 0.737309 Se\n0.968608 0.137844 0.262691 Se\n0.292182 0.510631 0.243175 Se\n0.292182 0.989369 0.756825 Se\n0.707818 0.489369 0.756825 Se\n0.707818 0.010631 0.243175 Se\n0.770303 0.863962 0.983812 Se\n0.770303 0.636038 0.016188 Se\n0.229697 0.136038 0.016188 Se\n0.229697 0.363962 0.983812 Se\n0.575280 0.773766 0.063304 Se\n0.575280 0.726234 0.936696 Se\n0.424720 0.226234 0.936696 Se\n0.424720 0.273766 0.063304 Se\n0.950290 0.808607 0.097013 Se\n0.950290 0.691393 0.902987 Se\n0.049710 0.191393 0.902987 Se\n0.049710 0.308607 0.097013 Se\n0.691261 0.936443 0.113831 Se\n0.691261 0.563557 0.886169 Se\n0.308739 0.063557 0.886169 Se\n0.308739 0.436443 0.113831 Se\n0.199705 0.729716 0.190259 Br\n0.199705 0.770284 0.809741 Br\n0.800295 0.270284 0.809741 Br\n0.800295 0.229716 0.190259 Br\n0.752620 0.712262 0.161574 Br\n0.752620 0.787738 0.838426 Br\n0.247380 0.287738 0.838426 Br\n0.247380 0.212262 0.161574 Br\n0.843785 0.780559 0.350489 Br\n0.843785 0.719441 0.649511 Br\n0.156215 0.219441 0.649511 Br\n0.156215 0.280559 0.350489 Br\n0.548393 0.837895 0.287794 Br\n0.548393 0.662105 0.712206 Br\n0.451607 0.162105 0.712206 Br\n0.451607 0.337895 0.287794 Br\n0.914261 0.856274 0.245702 Br\n0.914261 0.643726 0.754298 Br\n0.085739 0.143726 0.754298 Br\n0.085739 0.356274 0.245702 Br\n0.795953 0.939070 0.371562 Br\n0.795953 0.560930 0.628438 Br\n0.204047 0.060930 0.628438 Br\n0.204047 0.439070 0.371562 Br\n0.683776 0.661553 0.501624 Br\n0.683776 0.838447 0.498376 Br\n0.316224 0.338447 0.498376 Br\n0.316224 0.161553 0.501624 Br\n0.778659 0.624069 0.365934 Br\n0.778659 0.875931 0.634066 Br\n0.221341 0.375931 0.634066 Br\n0.221341 0.124069 0.365934 Br\n0.562721 0.520916 0.420643 Br\n0.562721 0.979084 0.579357 Br\n0.437279 0.479084 0.579357 Br\n0.437279 0.020916 0.420643 Br\n0.942984 0.545036 0.454239 Br\n0.942984 0.954964 0.545761 Br\n0.057016 0.454964 0.545761 Br\n0.057016 0.045036 0.454239 Br\n0.721279 0.458974 0.275446 Br\n0.721279 0.041026 0.724554 Br\n0.278721 0.541026 0.724554 Br\n0.278721 0.958974 0.275446 Br\n0.617724 0.542045 0.181392 Br\n0.617724 0.957955 0.818608 Br\n0.382276 0.457955 0.818608 Br\n0.382276 0.042045 0.181392 Br\n0.664530 0.378252 0.141096 Br\n0.664530 0.121748 0.858904 Br\n0.335470 0.621748 0.858904 Br\n0.335470 0.878252 0.141096 Br\n0.970524 0.475031 0.177268 Br\n0.970524 0.024969 0.822732 Br\n0.029476 0.524969 0.822732 Br\n0.029476 0.975031 0.177268 Br\n0.164889 0.673484 0.007586 Br\n0.164889 0.826516 0.992414 Br\n0.835111 0.326516 0.992414 Br\n0.835111 0.173484 0.007586 Br\n0.431226 0.620628 0.087029 Br\n0.431226 0.879372 0.912971 Br\n0.568774 0.379372 0.912971 Br\n0.568774 0.120628 0.087029 Br\n0.055820 0.578022 0.093613 Br\n0.055820 0.921978 0.906387 Br\n0.944180 0.421978 0.906387 Br\n0.944180 0.078022 0.093613 Br\n0.269894 0.519196 0.978709 Br\n0.269894 0.980804 0.021291 Br\n0.730106 0.480804 0.021291 Br\n0.730106 0.019196 0.978709 Br\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Al",
"Sb",
"Se",
"Br"
],
"chemical_system": "Al-Br-Sb-Se",
"density": 3.880584647091189,
"density_atomic": 0.027705918612095204,
"volume": 6352.433300051854,
"volume_molar": 21.735936080354307,
"formula_full": "Al16 Sb40 Se48 Br72",
"formula_reduced": "Al2Sb5(Se2Br3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -689.0520045400001,
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"band_gap": 1.81,
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"total_magnetization": 4.8e-06,
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"updated_at": "2021-11-28T01:36:39.061000Z",
"spacegroup": 13
},
{
"id": "mp-1077413",
"created_at": "2022-09-04T14:45:24.408988Z",
"structure_string": "Na2 P2 O2\n1.0\n-1.362309 3.653001 4.348600\n1.362309 -3.653001 4.348600\n1.362309 3.653001 -4.348600\nNa P O\n2 2 2\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 P\n0.500000 0.000000 0.000000 P\n0.750000 0.034017 0.284017 O\n0.250000 0.965983 0.715983 O\n",
"nsites": 6,
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"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.6841836120644924,
"density_atomic": 0.06931326881558754,
"volume": 86.56351233359648,
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"formula_full": "Na2 P2 O2",
"formula_reduced": "NaPO",
"formula_anonymous": "ABC",
"energy": -28.32227171,
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"updated_at": "2021-11-28T01:37:09.197000Z",
"spacegroup": 74
},
{
"id": "mp-541158",
"created_at": "2022-09-04T14:42:07.688977Z",
"structure_string": "Nb12 S4 I28\n1.0\n12.771148 0.000000 0.000000\n0.000000 8.050613 0.000000\n0.000000 2.629884 15.899241\nNb S I\n12 4 28\ndirect\n0.890219 0.155319 0.708251 Nb\n0.390219 0.344681 0.291749 Nb\n0.109781 0.844681 0.291749 Nb\n0.609781 0.655319 0.708251 Nb\n0.109571 0.128865 0.710044 Nb\n0.609571 0.371135 0.289956 Nb\n0.890429 0.871135 0.289956 Nb\n0.390429 0.628865 0.710044 Nb\n0.998216 0.081675 0.861449 Nb\n0.498216 0.418325 0.138551 Nb\n0.001784 0.918325 0.138551 Nb\n0.501784 0.581675 0.861449 Nb\n0.987912 0.897696 0.756052 S\n0.487912 0.602304 0.243948 S\n0.012088 0.102304 0.243948 S\n0.512088 0.397696 0.756052 S\n0.221272 0.074752 0.863384 I\n0.721272 0.425248 0.136616 I\n0.778728 0.925248 0.136616 I\n0.278728 0.574752 0.863384 I\n0.012293 0.410951 0.766098 I\n0.512293 0.089049 0.233902 I\n0.987707 0.589049 0.233902 I\n0.487707 0.910951 0.766098 I\n0.745744 0.436916 0.629514 I\n0.245744 0.063084 0.370486 I\n0.254256 0.563084 0.370486 I\n0.754256 0.936916 0.629514 I\n0.281527 0.368573 0.636092 I\n0.781527 0.131427 0.363908 I\n0.718473 0.631427 0.363908 I\n0.218473 0.868573 0.636092 I\n0.776326 0.120600 0.860455 I\n0.276326 0.379400 0.139545 I\n0.223674 0.879400 0.139545 I\n0.723674 0.620600 0.860455 I\n0.992652 0.771290 0.980347 I\n0.492652 0.728710 0.019653 I\n0.007348 0.228710 0.019653 I\n0.507348 0.271290 0.980347 I\n0.004222 0.227399 0.554936 I\n0.504222 0.272601 0.445064 I\n0.995778 0.772601 0.445064 I\n0.495778 0.727399 0.554936 I\n",
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"elements": [
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"S",
"I"
],
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"density": 4.872308736373211,
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"volume": 1634.6895277904955,
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"formula_full": "Nb12 S4 I28",
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"updated_at": "2021-11-28T01:35:35.158000Z",
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},
{
"id": "mp-30564",
"created_at": "2022-09-04T14:41:30.769679Z",
"structure_string": "Th2 Co2\n1.0\n1.862830 -5.592955 0.000000\n1.862830 5.592955 0.000000\n0.000000 0.000000 3.984614\nTh Co\n2 2\ndirect\n0.133414 0.866586 0.750000 Th\n0.866586 0.133414 0.250000 Th\n0.407533 0.592467 0.750000 Co\n0.592467 0.407533 0.250000 Co\n",
"nsites": 4,
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"Co"
],
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"density": 11.638536680391882,
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"volume": 83.02918991511254,
"volume_molar": 12.500336721439504,
"formula_full": "Th2 Co2",
"formula_reduced": "ThCo",
"formula_anonymous": "AB",
"energy": -30.4726555,
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"updated_at": "2021-11-28T01:35:22.102000Z",
"spacegroup": 63
},
{
"id": "mp-753602",
"created_at": "2022-09-04T14:42:11.289938Z",
"structure_string": "Li12 Mn4 O8 F8\n1.0\n-0.000161 -4.033377 -4.033364\n-8.882871 -2.016856 -2.016870\n-0.000010 4.107517 -4.107502\nLi Mn O F\n12 4 8 8\ndirect\n0.750101 0.500323 0.000002 Li\n0.000107 0.000309 0.500004 Li\n0.250101 0.500319 0.000002 Li\n0.500109 0.000305 0.500004 Li\n0.375496 0.750190 0.750160 Li\n0.625501 0.250188 0.250161 Li\n0.875492 0.750189 0.750159 Li\n0.125496 0.250188 0.250161 Li\n0.375496 0.750191 0.249848 Li\n0.625500 0.250189 0.749847 Li\n0.875491 0.750190 0.249848 Li\n0.125495 0.250189 0.749847 Li\n0.500070 0.000695 0.999904 Mn\n0.750075 0.500728 0.499931 Mn\n0.000097 0.000684 0.999906 Mn\n0.249834 0.500864 0.500164 Mn\n0.499993 0.500921 0.272854 O\n0.749977 0.000953 0.772852 O\n0.000007 0.500922 0.272855 O\n0.249965 0.000953 0.772854 O\n0.499989 0.500921 0.727142 O\n0.749973 0.000954 0.227156 O\n0.000002 0.500922 0.727140 O\n0.249963 0.000953 0.227156 O\n0.370179 0.260982 0.000005 F\n0.620193 0.760980 0.500003 F\n0.870186 0.260962 0.000005 F\n0.120202 0.760959 0.500004 F\n0.630262 0.740701 0.000006 F\n0.880251 0.240694 0.500003 F\n0.130253 0.740724 0.000004 F\n0.380248 0.240709 0.500004 F\n",
"nsites": 32,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.2893596616844785,
"density_atomic": 0.10872361135912029,
"volume": 294.3242925798535,
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"formula_full": "Li12 Mn4 O8 F8",
"formula_reduced": "Li3Mn(OF)2",
"formula_anonymous": "AB2C2D3",
"energy": -198.86207532,
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"updated_at": "2021-11-28T01:35:38.735000Z",
"spacegroup": 65
},
{
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