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{
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"results": [
{
"id": "mp-1073686",
"created_at": "2022-09-04T14:45:53.199188Z",
"structure_string": "Mg6 Si6\n1.0\n4.390392 0.000000 0.000000\n-2.008533 5.014529 0.000000\n-0.184195 -0.527889 10.200031\nMg Si\n6 6\ndirect\n0.315694 0.741444 0.905213 Mg\n0.576897 0.264393 0.094090 Mg\n0.922814 0.083163 0.343200 Mg\n0.845492 0.917044 0.655652 Mg\n0.256171 0.655073 0.205689 Mg\n0.634167 0.350543 0.794007 Mg\n0.201423 0.512214 0.647974 Si\n0.225414 0.763883 0.462417 Si\n0.041646 0.151257 0.912649 Si\n0.843055 0.847679 0.086868 Si\n0.671947 0.489690 0.355346 Si\n0.465151 0.223619 0.536794 Si\n",
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"formula_full": "Mg6 Si6",
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"spacegroup": 1
},
{
"id": "mp-1203626",
"created_at": "2022-09-04T14:45:53.202027Z",
"structure_string": "Li4 Zn4 Cl12 O12\n1.0\n6.821108 0.000000 0.000000\n0.000000 7.263290 0.000000\n0.000000 0.000000 15.540410\nLi Zn Cl O\n4 4 12 12\ndirect\n0.976115 0.250000 0.800351 Li\n0.476115 0.250000 0.699649 Li\n0.023885 0.750000 0.199649 Li\n0.523885 0.750000 0.300351 Li\n0.700361 0.250000 0.319679 Zn\n0.200361 0.250000 0.180321 Zn\n0.299639 0.750000 0.680321 Zn\n0.799639 0.750000 0.819679 Zn\n0.854073 0.250000 0.187544 Cl\n0.354073 0.250000 0.312456 Cl\n0.145927 0.750000 0.812456 Cl\n0.645927 0.750000 0.687544 Cl\n0.767464 0.981482 0.387783 Cl\n0.267464 0.518518 0.112217 Cl\n0.232536 0.481482 0.612217 Cl\n0.732536 0.018518 0.887783 Cl\n0.232536 0.018518 0.612217 Cl\n0.732536 0.481482 0.887783 Cl\n0.767464 0.518518 0.387783 Cl\n0.267464 0.981482 0.112217 Cl\n0.709258 0.250000 0.770536 O\n0.209258 0.250000 0.729464 O\n0.290742 0.750000 0.229464 O\n0.790742 0.750000 0.270536 O\n0.739468 0.164957 0.586542 O\n0.239468 0.335043 0.913458 O\n0.260532 0.664957 0.413458 O\n0.760532 0.835043 0.086542 O\n0.260532 0.835043 0.413458 O\n0.760532 0.664957 0.086542 O\n0.739468 0.335043 0.586542 O\n0.239468 0.164957 0.913458 O\n",
"nsites": 32,
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"elements": [
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"Zn",
"Cl",
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],
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"density": 1.9557962947098828,
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"volume": 769.9291859745381,
"volume_molar": 14.48944354115902,
"formula_full": "Li4 Zn4 Cl12 O12",
"formula_reduced": "LiZn(ClO)3",
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"energy": -114.45130288,
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"updated_at": "2021-11-28T01:37:12.762000Z",
"spacegroup": 62
},
{
"id": "mp-1043854",
"created_at": "2022-09-04T14:45:53.257149Z",
"structure_string": "La2 Mg2 Fe2 Cu2 O12\n1.0\n5.391963 0.000021 0.000418\n0.000013 5.219069 -0.118438\n0.000614 -0.164316 8.059729\nLa Mg Fe Cu O\n2 2 2 2 12\ndirect\n0.041138 0.984305 0.255053 La\n0.458982 0.484264 0.755015 La\n0.556765 0.535734 0.245094 Mg\n0.943329 0.035808 0.745095 Mg\n0.506100 0.005547 0.004167 Fe\n0.993936 0.505400 0.504198 Fe\n0.497306 0.990009 0.505082 Cu\n0.002419 0.490526 0.004440 Cu\n0.018448 0.643034 0.724219 O\n0.200786 0.201685 0.932544 O\n0.205293 0.187839 0.557860 O\n0.294665 0.688191 0.057716 O\n0.299245 0.701340 0.432694 O\n0.481492 0.143086 0.224099 O\n0.544665 0.925458 0.773229 O\n0.730528 0.254152 0.566397 O\n0.746794 0.271957 0.936732 O\n0.753237 0.771790 0.436861 O\n0.769479 0.754404 0.066313 O\n0.955394 0.425469 0.273189 O\n",
"nsites": 20,
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"elements": [
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"Mg",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-La-Mg-O",
"density": 5.546229746103196,
"density_atomic": 0.08822071880614359,
"volume": 226.7041152084472,
"volume_molar": 6.826220463282628,
"formula_full": "La2 Mg2 Fe2 Cu2 O12",
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"formula_anonymous": "ABCDE6",
"energy": -140.86799288,
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"updated_at": "2021-11-28T01:37:15.049000Z",
"spacegroup": 7
},
{
"id": "mp-1195790",
"created_at": "2022-09-04T14:45:54.030700Z",
"structure_string": "Na6 U12 Ga2 F60\n1.0\n4.950339 -8.574239 0.000000\n4.950339 8.574239 0.000000\n0.000000 0.000000 13.018856\nNa U Ga F\n6 12 2 60\ndirect\n0.666667 0.333333 0.835959 Na\n0.666667 0.333333 0.335959 Na\n0.333333 0.666667 0.164041 Na\n0.333333 0.666667 0.664041 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.075959 0.400452 0.898416 U\n0.324493 0.924041 0.898416 U\n0.599548 0.675507 0.898416 U\n0.075959 0.675507 0.398416 U\n0.599548 0.924041 0.398416 U\n0.324493 0.400452 0.398416 U\n0.924041 0.599548 0.101584 U\n0.675507 0.075959 0.101584 U\n0.400452 0.324493 0.101584 U\n0.924041 0.324493 0.601584 U\n0.400452 0.075959 0.601584 U\n0.675507 0.599548 0.601584 U\n0.000000 0.000000 0.750000 Ga\n0.000000 0.000000 0.250000 Ga\n0.869406 0.302230 0.784657 F\n0.432824 0.130594 0.784657 F\n0.697770 0.567176 0.784657 F\n0.869406 0.567176 0.284657 F\n0.697770 0.130594 0.284657 F\n0.432824 0.302230 0.284657 F\n0.130594 0.697770 0.215343 F\n0.567176 0.869406 0.215343 F\n0.302230 0.432824 0.215343 F\n0.130594 0.432824 0.715343 F\n0.302230 0.869406 0.715343 F\n0.567176 0.697770 0.715343 F\n0.886262 0.193245 0.982070 F\n0.306982 0.113738 0.982070 F\n0.806755 0.693018 0.982070 F\n0.886262 0.693018 0.482070 F\n0.806755 0.113738 0.482070 F\n0.306982 0.193245 0.482070 F\n0.113738 0.806755 0.017930 F\n0.693018 0.886262 0.017930 F\n0.193245 0.306982 0.017930 F\n0.113738 0.306982 0.517930 F\n0.193245 0.886262 0.517930 F\n0.693018 0.806755 0.517930 F\n0.119504 0.531883 0.050891 F\n0.412380 0.880496 0.050891 F\n0.468117 0.587620 0.050891 F\n0.119504 0.587620 0.550891 F\n0.468117 0.880496 0.550891 F\n0.412380 0.531883 0.550891 F\n0.880496 0.468117 0.949109 F\n0.587620 0.119504 0.949109 F\n0.531883 0.412380 0.949109 F\n0.880496 0.412380 0.449109 F\n0.531883 0.119504 0.449109 F\n0.587620 0.468117 0.449109 F\n0.820394 0.902430 0.837125 F\n0.082036 0.179606 0.837125 F\n0.097570 0.917964 0.837125 F\n0.820394 0.917964 0.337125 F\n0.097570 0.179606 0.337125 F\n0.082036 0.902430 0.337125 F\n0.179606 0.097570 0.162875 F\n0.917964 0.820394 0.162875 F\n0.902430 0.082036 0.162875 F\n0.179606 0.082036 0.662875 F\n0.902430 0.820394 0.662875 F\n0.917964 0.097570 0.662875 F\n0.341077 0.512209 0.861838 F\n0.171133 0.658923 0.861838 F\n0.487791 0.828867 0.861838 F\n0.341077 0.828867 0.361838 F\n0.487791 0.658923 0.361838 F\n0.171133 0.512209 0.361838 F\n0.658923 0.487791 0.138162 F\n0.828867 0.341077 0.138162 F\n0.512209 0.171133 0.138162 F\n0.658923 0.171133 0.638162 F\n0.512209 0.341077 0.638162 F\n0.828867 0.487791 0.638162 F\n",
"nsites": 80,
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"elements": [
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"U",
"Ga",
"F"
],
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"density": 6.421156492384817,
"density_atomic": 0.07238634402466398,
"volume": 1105.1808331795544,
"volume_molar": 8.319443178326695,
"formula_full": "Na6 U12 Ga2 F60",
"formula_reduced": "Na3U6GaF30",
"formula_anonymous": "AB3C6D30",
"energy": -563.47888084,
"energy_per_atom": -7.0434860105,
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"updated_at": "2021-11-28T01:37:10.697000Z",
"spacegroup": 165
},
{
"id": "mp-1208459",
"created_at": "2022-09-04T14:45:54.035487Z",
"structure_string": "Tl6 Mo8 P8 O44\n1.0\n10.236106 0.000000 0.000000\n0.000000 10.001513 0.000000\n0.000000 8.317697 9.859939\nTl Mo P O\n6 8 8 44\ndirect\n0.652599 0.331582 0.141859 Tl\n0.347401 0.668418 0.858141 Tl\n0.152599 0.668418 0.358141 Tl\n0.847401 0.331582 0.641859 Tl\n0.000000 0.500000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.463168 0.981679 0.122894 Mo\n0.536832 0.018321 0.877106 Mo\n0.963168 0.018321 0.377106 Mo\n0.036832 0.981679 0.622894 Mo\n0.783221 0.752323 0.158613 Mo\n0.216779 0.247677 0.841387 Mo\n0.283221 0.247677 0.341387 Mo\n0.716779 0.752323 0.658613 Mo\n0.696530 0.847461 0.354914 P\n0.303470 0.152539 0.645086 P\n0.196530 0.152539 0.145086 P\n0.803470 0.847461 0.854914 P\n0.474793 0.631798 0.161776 P\n0.525207 0.368202 0.838224 P\n0.974793 0.368202 0.338224 P\n0.025207 0.631798 0.661776 P\n0.840148 0.316453 0.014823 O\n0.159852 0.683547 0.985177 O\n0.340148 0.683547 0.485177 O\n0.659852 0.316453 0.514823 O\n0.410244 0.726730 0.211322 O\n0.589756 0.273270 0.788678 O\n0.910244 0.273270 0.288678 O\n0.089756 0.726730 0.711322 O\n0.521311 0.244367 0.997320 O\n0.478689 0.755633 0.002680 O\n0.021311 0.755633 0.502680 O\n0.978689 0.244367 0.497320 O\n0.740408 0.719748 0.332213 O\n0.259592 0.280252 0.667787 O\n0.240408 0.280252 0.167787 O\n0.759592 0.719748 0.832213 O\n0.628158 0.937916 0.048017 O\n0.371842 0.062084 0.951983 O\n0.128158 0.062084 0.451983 O\n0.871842 0.937916 0.548017 O\n0.898863 0.907094 0.106067 O\n0.101137 0.092906 0.893933 O\n0.398863 0.092906 0.393933 O\n0.601137 0.907094 0.606067 O\n0.792249 0.999280 0.299605 O\n0.207751 0.000720 0.700395 O\n0.292249 0.000720 0.200395 O\n0.707751 0.999280 0.799605 O\n0.822153 0.733677 0.009697 O\n0.177847 0.266323 0.990303 O\n0.322153 0.266323 0.490303 O\n0.677847 0.733677 0.509697 O\n0.890883 0.526693 0.288942 O\n0.109117 0.473307 0.711058 O\n0.390883 0.473307 0.211058 O\n0.609117 0.526693 0.788942 O\n0.564604 0.934153 0.278999 O\n0.435396 0.065847 0.721001 O\n0.064604 0.065847 0.221001 O\n0.935396 0.934153 0.778999 O\n0.615529 0.579914 0.216053 O\n0.384471 0.420086 0.783947 O\n0.115529 0.420086 0.283947 O\n0.884471 0.579914 0.716053 O\n",
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"density_atomic": 0.0653836602271054,
"volume": 1009.4265107024261,
"volume_molar": 9.210467476250995,
"formula_full": "Tl6 Mo8 P8 O44",
"formula_reduced": "Tl3Mo4(P2O11)2",
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"energy": -496.11203702,
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"spacegroup": 14
},
{
"id": "mp-1195946",
"created_at": "2022-09-04T14:45:54.064221Z",
"structure_string": "Cu28 Se8 Cl24 O32\n1.0\n14.637628 0.000000 0.000000\n0.000000 10.585288 0.000000\n0.000000 4.462792 10.177238\nCu Se Cl O\n28 8 24 32\ndirect\n0.623261 0.483092 0.741973 Cu\n0.123261 0.016908 0.258027 Cu\n0.376739 0.516908 0.258027 Cu\n0.876739 0.983092 0.741973 Cu\n0.712896 0.478921 0.999739 Cu\n0.212896 0.021079 0.000261 Cu\n0.287104 0.521079 0.000261 Cu\n0.787104 0.978921 0.999739 Cu\n0.827618 0.317931 0.865386 Cu\n0.327618 0.182069 0.134614 Cu\n0.172382 0.682069 0.134614 Cu\n0.672382 0.817931 0.865386 Cu\n0.803092 0.628857 0.696571 Cu\n0.303092 0.871143 0.303429 Cu\n0.196908 0.371143 0.303429 Cu\n0.696908 0.128857 0.696571 Cu\n0.562605 0.321014 0.346194 Cu\n0.062605 0.178986 0.653806 Cu\n0.437395 0.678986 0.653806 Cu\n0.937395 0.821014 0.346194 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.562976 0.649118 0.210195 Cu\n0.062976 0.850882 0.789805 Cu\n0.437024 0.350882 0.789805 Cu\n0.937024 0.149118 0.210195 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.624131 0.194921 0.000835 Se\n0.124131 0.305079 0.999165 Se\n0.375869 0.805079 0.999165 Se\n0.875869 0.694921 0.000835 Se\n0.368445 0.233682 0.532105 Se\n0.868445 0.266318 0.467895 Se\n0.631555 0.766318 0.467895 Se\n0.131555 0.733682 0.532105 Se\n0.675680 0.479719 0.214041 Cl\n0.175680 0.020281 0.785959 Cl\n0.324320 0.520281 0.785959 Cl\n0.824320 0.979719 0.214041 Cl\n0.878081 0.349671 0.086506 Cl\n0.378081 0.150329 0.913494 Cl\n0.121919 0.650329 0.913494 Cl\n0.621919 0.849671 0.086506 Cl\n0.629593 0.113599 0.385823 Cl\n0.129593 0.386401 0.614177 Cl\n0.370407 0.886401 0.614177 Cl\n0.870407 0.613599 0.385823 Cl\n0.841805 0.842108 0.567711 Cl\n0.341805 0.657892 0.432289 Cl\n0.158195 0.157892 0.432289 Cl\n0.658195 0.342108 0.567711 Cl\n0.930021 0.498806 0.748773 Cl\n0.430021 0.001194 0.251227 Cl\n0.069979 0.501194 0.251227 Cl\n0.569979 0.998806 0.748773 Cl\n0.571103 0.651171 0.886170 Cl\n0.071103 0.848829 0.113830 Cl\n0.428897 0.348829 0.113830 Cl\n0.928897 0.151171 0.886170 Cl\n0.498314 0.485252 0.331660 O\n0.998314 0.014748 0.668340 O\n0.501686 0.514748 0.668340 O\n0.001686 0.985252 0.331660 O\n0.740525 0.468058 0.827796 O\n0.240525 0.031942 0.172204 O\n0.259475 0.531942 0.172204 O\n0.759475 0.968058 0.827796 O\n0.656563 0.300199 0.073670 O\n0.156563 0.199801 0.926330 O\n0.343437 0.699801 0.926330 O\n0.843437 0.800199 0.073670 O\n0.729687 0.166878 0.931234 O\n0.229687 0.333122 0.068766 O\n0.270313 0.833122 0.068766 O\n0.770313 0.666878 0.931234 O\n0.571430 0.307832 0.854456 O\n0.071430 0.192168 0.145544 O\n0.428570 0.692168 0.145544 O\n0.928570 0.807832 0.854456 O\n0.420246 0.340438 0.594303 O\n0.920246 0.159562 0.405697 O\n0.579754 0.659562 0.405697 O\n0.079754 0.840438 0.594303 O\n0.462386 0.188148 0.458851 O\n0.962386 0.311852 0.541149 O\n0.537614 0.811852 0.541149 O\n0.037614 0.688148 0.458851 O\n0.319611 0.353902 0.386685 O\n0.819611 0.146098 0.613315 O\n0.680389 0.646098 0.613315 O\n0.180389 0.853902 0.386685 O\n",
"nsites": 92,
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"elements": [
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],
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"volume": 1576.896957642533,
"volume_molar": 10.32206026406423,
"formula_full": "Cu28 Se8 Cl24 O32",
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"energy": -436.14435034,
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},
{
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