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{
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{
"id": "mp-12205",
"created_at": "2022-09-04T14:44:20.388813Z",
"structure_string": "Ti8 O14\n1.0\n5.637838 0.000000 0.000000\n1.787655 6.723458 0.000000\n2.326556 2.619180 6.271501\nTi O\n8 14\ndirect\n0.687580 0.597341 0.261055 Ti\n0.312420 0.402659 0.738945 Ti\n0.682620 0.597516 0.763312 Ti\n0.317380 0.402484 0.236688 Ti\n0.216164 0.868212 0.415130 Ti\n0.783836 0.131788 0.584870 Ti\n0.216614 0.875279 0.909248 Ti\n0.783386 0.124721 0.090752 Ti\n0.107456 0.966622 0.153927 O\n0.892544 0.033378 0.846073 O\n0.586030 0.884911 0.263122 O\n0.413970 0.115089 0.736878 O\n0.855026 0.836211 0.586855 O\n0.144974 0.163789 0.413145 O\n0.328027 0.722693 0.701060 O\n0.671973 0.277307 0.298940 O\n0.526023 0.672391 0.019331 O\n0.473977 0.327609 0.980669 O\n0.035123 0.603152 0.130181 O\n0.964877 0.396848 0.869819 O\n0.295263 0.553257 0.432996 O\n0.704737 0.446743 0.567004 O\n",
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{
"id": "mp-1074856",
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"structure_string": "Mg14 Si8\n1.0\n5.379307 0.000000 0.000000\n-0.389354 6.050589 0.000000\n-2.259112 -2.467374 13.420391\nMg Si\n14 8\ndirect\n0.312062 0.960631 0.202953 Mg\n0.222651 0.503585 0.266807 Mg\n0.925503 0.892154 0.362164 Mg\n0.731520 0.334185 0.333210 Mg\n0.985715 0.500296 0.038333 Mg\n0.230722 0.905323 0.579812 Mg\n0.165759 0.352996 0.837177 Mg\n0.393112 0.432695 0.656894 Mg\n0.481180 0.249030 0.049361 Mg\n0.480907 0.734776 0.010141 Mg\n0.979021 0.976389 0.980854 Mg\n0.317798 0.871418 0.805934 Mg\n0.822191 0.225938 0.548547 Mg\n0.658860 0.684960 0.512116 Mg\n0.672786 0.213853 0.863983 Si\n0.807799 0.019189 0.166376 Si\n0.714132 0.612861 0.189499 Si\n0.909322 0.619951 0.695665 Si\n0.707293 0.598290 0.843314 Si\n0.434183 0.967960 0.402224 Si\n0.268173 0.331862 0.448781 Si\n0.775650 0.004210 0.702125 Si\n",
"nsites": 22,
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"elements": [
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"formula_full": "Mg14 Si8",
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"spacegroup": 1
},
{
"id": "mp-1191079",
"created_at": "2022-09-04T14:45:38.505084Z",
"structure_string": "Ti14 P8\n1.0\n1.704175 7.338336 0.000000\n-1.704175 7.338336 0.000000\n0.000000 3.464337 13.177985\nTi P\n14 8\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.431153 0.431153 0.171575 Ti\n0.568847 0.568847 0.828425 Ti\n0.196349 0.196349 0.691815 Ti\n0.803651 0.803651 0.308185 Ti\n0.206422 0.206422 0.206281 Ti\n0.793578 0.793578 0.793719 Ti\n0.340110 0.340110 0.970093 Ti\n0.659890 0.659890 0.029907 Ti\n0.003691 0.003691 0.336801 Ti\n0.996309 0.996309 0.663199 Ti\n0.178198 0.178198 0.458484 Ti\n0.821802 0.821802 0.541516 Ti\n0.176200 0.176200 0.888860 P\n0.823800 0.823800 0.111140 P\n0.372750 0.372750 0.395837 P\n0.627250 0.627250 0.604163 P\n0.369611 0.369611 0.657979 P\n0.630389 0.630389 0.342021 P\n0.062770 0.062770 0.149998 P\n0.937230 0.937230 0.850002 P\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Ti",
"P"
],
"chemical_system": "P-Ti",
"density": 4.624523311831844,
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"volume": 329.6027203145342,
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"formula_full": "Ti14 P8",
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"updated_at": "2021-11-28T01:37:01.854000Z",
"spacegroup": 12
},
{
"id": "mp-1190581",
"created_at": "2022-09-04T14:45:35.791090Z",
"structure_string": "Re8 Si14\n1.0\n0.000000 3.158900 0.000000\n0.415481 0.000000 -8.333422\n-11.649637 -1.579450 0.000000\nRe Si\n8 14\ndirect\n0.149103 0.588715 0.298206 Re\n0.274281 0.479876 0.548562 Re\n0.398329 0.366614 0.796657 Re\n0.522842 0.223691 0.045684 Re\n0.652366 0.109696 0.304732 Re\n0.768564 0.969969 0.537129 Re\n0.898463 0.850088 0.796926 Re\n0.023765 0.715986 0.047531 Re\n0.182967 0.889461 0.365935 Si\n0.316279 0.788114 0.632557 Si\n0.441997 0.655228 0.883994 Si\n0.567704 0.523632 0.135409 Si\n0.690199 0.394451 0.380397 Si\n0.826546 0.234946 0.653091 Si\n0.995636 0.000231 0.991271 Si\n0.104901 0.294120 0.209801 Si\n0.234744 0.184223 0.469487 Si\n0.730073 0.684764 0.460147 Si\n0.855523 0.560365 0.711046 Si\n0.980863 0.421546 0.961726 Si\n0.578446 0.896825 0.156892 Si\n0.414279 0.080855 0.828558 Si\n",
"nsites": 22,
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"elements": [
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"density": 10.195155787249252,
"density_atomic": 0.07173829243852502,
"volume": 306.6702489308976,
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"formula_full": "Re8 Si14",
"formula_reduced": "Re4Si7",
"formula_anonymous": "A4B7",
"energy": -183.82100333,
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"updated_at": "2021-11-28T01:37:08.536000Z",
"spacegroup": 8
},
{
"id": "mp-1074175",
"created_at": "2022-09-04T14:45:40.164023Z",
"structure_string": "Mg8 Si14\n1.0\n4.267866 0.000000 0.000000\n0.000000 6.543293 0.000000\n0.000000 2.855698 14.017104\nMg Si\n8 14\ndirect\n0.500000 0.711313 0.076276 Mg\n0.500000 0.233802 0.494353 Mg\n0.000000 0.336358 0.630347 Mg\n0.000000 0.109462 0.342851 Mg\n0.500000 0.187567 0.151616 Mg\n0.500000 0.362855 0.922603 Mg\n0.000000 0.886203 0.583237 Mg\n0.000000 0.589136 0.414319 Mg\n0.000000 0.409913 0.046986 Si\n0.000000 0.037385 0.022563 Si\n0.000000 0.127187 0.814769 Si\n0.000000 0.721402 0.922518 Si\n0.500000 0.882738 0.435147 Si\n0.500000 0.587455 0.560268 Si\n0.500000 0.952913 0.891938 Si\n0.000000 0.879962 0.193871 Si\n0.500000 0.425075 0.296919 Si\n0.000000 0.532868 0.791436 Si\n0.500000 0.053069 0.704583 Si\n0.000000 0.497823 0.202658 Si\n0.500000 0.800106 0.281909 Si\n0.500000 0.675390 0.715231 Si\n",
"nsites": 22,
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"elements": [
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"density": 2.4928307411656383,
"density_atomic": 0.056202708070719636,
"volume": 391.4402126729817,
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"formula_full": "Mg8 Si14",
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"spacegroup": 6
},
{
"id": "mp-1212970",
"created_at": "2022-09-04T14:44:42.429464Z",
"structure_string": "Fe14 Ge8\n1.0\n4.031514 -6.982787 0.000000\n4.031514 6.982787 0.000000\n0.000000 0.000000 4.967474\nFe Ge\n14 8\ndirect\n0.159438 0.318875 0.250000 Fe\n0.840562 0.681125 0.750000 Fe\n0.681125 0.840562 0.250000 Fe\n0.318875 0.159438 0.750000 Fe\n0.159438 0.840562 0.250000 Fe\n0.840562 0.159438 0.750000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.810150 0.620299 0.250000 Ge\n0.189850 0.379701 0.750000 Ge\n0.379701 0.189850 0.250000 Ge\n0.620299 0.810150 0.750000 Ge\n0.810150 0.189850 0.250000 Ge\n0.189850 0.810150 0.750000 Ge\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n",
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"elements": [
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"density": 8.092197172010529,
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"formula_full": "Fe14 Ge8",
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"updated_at": "2021-11-28T01:36:45.011000Z",
"spacegroup": 194
},
{
"id": "mp-1211472",
"created_at": "2022-09-04T14:44:28.301103Z",
"structure_string": "La8 Ge14\n1.0\n3.076905 -7.187519 0.000000\n3.076905 7.187519 0.000000\n0.000000 0.000000 12.320822\nLa Ge\n8 14\ndirect\n0.992550 0.484164 0.379232 La\n0.007450 0.515836 0.879232 La\n0.515836 0.007450 0.120768 La\n0.484164 0.992550 0.620768 La\n0.495826 0.504174 0.250000 La\n0.504174 0.495826 0.750000 La\n0.009722 0.009722 0.000000 La\n0.990278 0.990278 0.500000 La\n0.931410 0.068590 0.250000 Ge\n0.068590 0.931410 0.750000 Ge\n0.074454 0.421963 0.126739 Ge\n0.925546 0.578037 0.626739 Ge\n0.578037 0.925546 0.373261 Ge\n0.421963 0.074454 0.873261 Ge\n0.969317 0.668052 0.158669 Ge\n0.030683 0.331948 0.658669 Ge\n0.331948 0.030683 0.341331 Ge\n0.668052 0.969317 0.841331 Ge\n0.603450 0.428668 0.008387 Ge\n0.396550 0.571332 0.508387 Ge\n0.571332 0.396550 0.491613 Ge\n0.428668 0.603450 0.991613 Ge\n",
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{
"id": "mp-1203760",
"created_at": "2022-09-04T14:44:42.808748Z",
"structure_string": "Si28 Tc16\n1.0\n5.770203 0.000000 0.000000\n0.000000 5.770203 0.000000\n0.000000 0.000000 18.178895\nSi Tc\n28 16\ndirect\n0.193688 0.150726 0.385616 Si\n0.806312 0.849274 0.385616 Si\n0.193688 0.849274 0.885616 Si\n0.806312 0.150726 0.885616 Si\n0.150726 0.806312 0.614384 Si\n0.849274 0.193688 0.614384 Si\n0.849274 0.806312 0.114384 Si\n0.150726 0.193688 0.114384 Si\n0.846970 0.328020 0.316527 Si\n0.153030 0.671980 0.316527 Si\n0.846970 0.671980 0.816527 Si\n0.153030 0.328020 0.816527 Si\n0.328020 0.153030 0.683473 Si\n0.671980 0.846970 0.683473 Si\n0.671980 0.153030 0.183473 Si\n0.328020 0.846970 0.183473 Si\n0.340175 0.340175 0.250000 Si\n0.659825 0.659825 0.250000 Si\n0.340175 0.659825 0.750000 Si\n0.659825 0.340175 0.750000 Si\n0.228640 0.348528 0.539639 Si\n0.771360 0.651472 0.539639 Si\n0.228640 0.651472 0.039639 Si\n0.771360 0.348528 0.039639 Si\n0.348528 0.771360 0.460361 Si\n0.651472 0.228640 0.460361 Si\n0.651472 0.771360 0.960361 Si\n0.348528 0.228640 0.960361 Si\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.435189 Tc\n0.000000 0.500000 0.935189 Tc\n0.500000 0.000000 0.564811 Tc\n0.500000 0.000000 0.064811 Tc\n0.500000 0.500000 0.369636 Tc\n0.500000 0.500000 0.869636 Tc\n0.500000 0.500000 0.630364 Tc\n0.500000 0.500000 0.130364 Tc\n0.500000 0.000000 0.307526 Tc\n0.500000 0.000000 0.807526 Tc\n0.000000 0.500000 0.692474 Tc\n0.000000 0.500000 0.192474 Tc\n0.000000 0.000000 0.250000 Tc\n0.000000 0.000000 0.750000 Tc\n",
"nsites": 44,
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"elements": [
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],
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"formula_full": "Si28 Tc16",
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"energy": -342.87134135,
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},
{
"id": "mp-935148",
"created_at": "2022-09-04T14:45:07.331783Z",
"structure_string": "Mg20 Zn35\n1.0\n2.643390 12.883139 0.000000\n-2.643390 12.883139 0.000000\n0.000000 3.078217 13.801519\nMg Zn\n20 35\ndirect\n0.127369 0.127369 0.897541 Mg\n0.965685 0.965685 0.712750 Mg\n0.696367 0.696367 0.350294 Mg\n0.559463 0.559463 0.950970 Mg\n0.517681 0.517681 0.600688 Mg\n0.215653 0.215653 0.024251 Mg\n0.642768 0.642768 0.572406 Mg\n0.440537 0.440537 0.049030 Mg\n0.178740 0.178740 0.674802 Mg\n0.482319 0.482319 0.399312 Mg\n0.303633 0.303633 0.649706 Mg\n0.821260 0.821260 0.325198 Mg\n0.994280 0.994280 0.902742 Mg\n0.163069 0.163069 0.251420 Mg\n0.836931 0.836931 0.748580 Mg\n0.357232 0.357232 0.427594 Mg\n0.872631 0.872631 0.102459 Mg\n0.784347 0.784347 0.975749 Mg\n0.034315 0.034315 0.287250 Mg\n0.005720 0.005720 0.097258 Mg\n0.078785 0.078785 0.591705 Zn\n0.482647 0.482647 0.819828 Zn\n0.742533 0.742533 0.660740 Zn\n0.177511 0.687430 0.243961 Zn\n0.657946 0.170043 0.570679 Zn\n0.312570 0.822489 0.756039 Zn\n0.501919 0.002129 0.498117 Zn\n0.921215 0.921215 0.408295 Zn\n0.312626 0.312626 0.858603 Zn\n0.829957 0.342054 0.429321 Zn\n0.477095 0.989609 0.824505 Zn\n0.670711 0.670711 0.962978 Zn\n0.169614 0.169614 0.465664 Zn\n0.599157 0.599157 0.266806 Zn\n0.517353 0.517353 0.180172 Zn\n0.687374 0.687374 0.141397 Zn\n0.870575 0.344885 0.100649 Zn\n0.170043 0.657946 0.570679 Zn\n0.687430 0.177511 0.243961 Zn\n0.830386 0.830386 0.534336 Zn\n0.129425 0.655115 0.899351 Zn\n0.342054 0.829957 0.429321 Zn\n0.997871 0.498081 0.501883 Zn\n0.651000 0.651000 0.785369 Zn\n0.989609 0.477095 0.824505 Zn\n0.344885 0.870575 0.100649 Zn\n0.349000 0.349000 0.214631 Zn\n0.655115 0.129425 0.899351 Zn\n0.400843 0.400843 0.733194 Zn\n0.010391 0.522905 0.175495 Zn\n0.822489 0.312570 0.756039 Zn\n0.000000 0.000000 0.500000 Zn\n0.522905 0.010391 0.175495 Zn\n0.329289 0.329289 0.037022 Zn\n0.257467 0.257467 0.339260 Zn\n",
"nsites": 55,
"nelements": 2,
"elements": [
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],
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"density": 4.902721345064598,
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"volume": 940.0258976919101,
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{
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{
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