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{
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{
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"structure_string": "Mg12 Fe2 Sn2\n1.0\n4.924380 0.000000 0.000000\n0.000000 6.343512 0.000000\n0.000000 0.000000 10.727105\nMg Fe Sn\n12 2 2\ndirect\n0.000000 0.244202 0.084238 Mg\n0.000000 0.755798 0.084238 Mg\n0.000000 0.500000 0.836896 Mg\n0.500000 0.238448 0.910161 Mg\n0.500000 0.761552 0.910161 Mg\n0.500000 0.500000 0.666412 Mg\n0.000000 0.744202 0.584238 Mg\n0.000000 0.255798 0.584238 Mg\n0.000000 0.000000 0.336896 Mg\n0.500000 0.738448 0.410161 Mg\n0.500000 0.261552 0.410161 Mg\n0.500000 0.000000 0.166412 Mg\n0.000000 0.500000 0.339216 Fe\n0.000000 0.000000 0.839216 Fe\n0.500000 0.500000 0.168677 Sn\n0.500000 0.000000 0.668677 Sn\n",
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{
"id": "mp-1218950",
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{
"id": "mp-1200043",
"created_at": "2022-09-04T14:40:40.000168Z",
"structure_string": "U4 Cu3 S2 O34\n1.0\n8.839009 0.000000 0.000000\n2.151432 8.698864 0.000000\n2.928685 2.489602 8.794597\nU Cu S O\n4 3 2 34\ndirect\n0.568983 0.660274 0.533679 U\n0.431017 0.339726 0.466321 U\n0.911661 0.321977 0.534116 U\n0.088339 0.678023 0.465884 U\n0.500000 0.000000 0.000000 Cu\n0.023420 0.840628 0.023172 Cu\n0.976580 0.159372 0.976828 Cu\n0.250981 0.998919 0.497043 S\n0.749019 0.001081 0.502957 S\n0.397141 0.865141 0.956571 O\n0.602859 0.134859 0.043429 O\n0.644784 0.414584 0.503878 O\n0.355216 0.585416 0.496122 O\n0.124641 0.007586 0.903920 O\n0.875359 0.992414 0.096080 O\n0.768034 0.795650 0.893637 O\n0.231966 0.204350 0.106363 O\n0.854991 0.584710 0.502925 O\n0.145009 0.415290 0.497075 O\n0.518576 0.570009 0.736645 O\n0.481424 0.429991 0.263355 O\n0.738384 0.658875 0.927201 O\n0.261616 0.341125 0.072799 O\n0.613839 0.773010 0.334924 O\n0.386161 0.226990 0.665076 O\n0.580455 0.192757 0.906139 O\n0.419545 0.807243 0.093861 O\n0.115931 0.642487 0.980726 O\n0.884069 0.357513 0.019274 O\n0.861057 0.291984 0.739932 O\n0.138943 0.708016 0.260068 O\n0.339795 0.869929 0.598519 O\n0.660205 0.130071 0.401481 O\n0.984885 0.623549 0.087573 O\n0.015115 0.376451 0.912427 O\n0.967894 0.321351 0.336665 O\n0.032106 0.678649 0.663335 O\n0.211160 0.927259 0.395009 O\n0.788840 0.072741 0.604991 O\n0.348415 0.127056 0.402537 O\n0.651585 0.872944 0.597463 O\n0.101383 0.070331 0.591240 O\n0.898617 0.929669 0.408760 O\n",
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{
"id": "mp-16519",
"created_at": "2022-09-04T14:40:40.007042Z",
"structure_string": "U1 Al1 Ni4\n1.0\n0.000000 3.441949 3.441949\n3.441949 0.000000 3.441949\n3.441949 3.441949 0.000000\nU Al Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.250000 0.250000 Al\n0.623753 0.623753 0.623753 Ni\n0.128741 0.623753 0.623753 Ni\n0.623753 0.128741 0.623753 Ni\n0.623753 0.623753 0.128741 Ni\n",
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{
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"structure_string": "Na3 Nd5 Cl18\n1.0\n3.802068 -6.585375 0.000000\n3.802068 6.585375 0.000000\n0.000000 0.000000 12.828648\nNa Nd Cl\n3 5 18\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.356171 Na\n0.666667 0.333333 0.643829 Na\n0.000000 0.000000 0.834607 Nd\n0.000000 0.000000 0.165393 Nd\n0.333333 0.666667 0.000000 Nd\n0.333333 0.666667 0.333532 Nd\n0.333333 0.666667 0.666468 Nd\n0.971854 0.245426 0.000000 Cl\n0.979173 0.254265 0.325535 Cl\n0.979173 0.254265 0.674465 Cl\n0.754574 0.726428 0.000000 Cl\n0.745735 0.724908 0.325535 Cl\n0.745735 0.724908 0.674465 Cl\n0.058219 0.637139 0.835921 Cl\n0.058219 0.637139 0.164079 Cl\n0.049245 0.615337 0.500000 Cl\n0.273572 0.028146 0.000000 Cl\n0.275092 0.020827 0.325535 Cl\n0.275092 0.020827 0.674465 Cl\n0.578920 0.941781 0.835921 Cl\n0.578920 0.941781 0.164079 Cl\n0.566092 0.950755 0.500000 Cl\n0.362861 0.421080 0.835921 Cl\n0.362861 0.421080 0.164079 Cl\n0.384663 0.433908 0.500000 Cl\n",
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{
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"structure_string": "Zn8 Bi8\n1.0\n6.586263 0.000000 0.000000\n0.000000 8.135980 0.000000\n0.000000 0.000000 8.468178\nZn Bi\n8 8\ndirect\n0.459278 0.104811 0.875151 Zn\n0.959278 0.395189 0.124849 Zn\n0.540722 0.604811 0.624849 Zn\n0.040722 0.895189 0.375151 Zn\n0.540722 0.895189 0.124849 Zn\n0.040722 0.604811 0.875151 Zn\n0.459278 0.395189 0.375151 Zn\n0.959278 0.104811 0.624849 Zn\n0.145635 0.086516 0.112711 Bi\n0.645635 0.413484 0.887289 Bi\n0.854365 0.586516 0.387289 Bi\n0.354365 0.913484 0.612711 Bi\n0.854365 0.913484 0.887289 Bi\n0.354365 0.586516 0.112711 Bi\n0.145635 0.413484 0.612711 Bi\n0.645635 0.086516 0.387289 Bi\n",
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{
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{
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{
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"structure_string": "Ga50 N50\n1.0\n11.169262 0.264574 0.050273\n0.267654 11.441346 -0.415172\n0.044391 -0.416249 10.969701\nGa N\n50 50\ndirect\n0.225843 0.481849 0.240719 Ga\n0.242158 0.579344 0.614951 Ga\n0.812582 0.855973 0.043413 Ga\n0.083624 0.479100 0.811977 Ga\n0.204329 0.210669 0.258325 Ga\n0.385447 0.085333 0.704541 Ga\n0.558026 0.882383 0.741092 Ga\n0.897754 0.331091 0.452413 Ga\n0.445138 0.265862 0.487263 Ga\n0.663341 0.006502 0.184897 Ga\n0.125921 0.777578 0.332613 Ga\n0.246684 0.015878 0.319987 Ga\n0.470272 0.334435 0.255556 Ga\n0.679589 0.491846 0.372265 Ga\n0.963377 0.357887 0.680538 Ga\n0.590221 0.096369 0.942697 Ga\n0.142507 0.174808 0.596634 Ga\n0.314425 0.253014 0.004242 Ga\n0.036893 0.713251 0.652517 Ga\n0.325777 0.514281 0.974995 Ga\n0.698438 0.192230 0.405143 Ga\n0.352530 0.340911 0.717164 Ga\n0.943689 0.610128 0.288035 Ga\n0.020873 0.220602 0.888077 Ga\n0.437460 0.532715 0.487712 Ga\n0.140043 0.706314 0.905027 Ga\n0.754407 0.572845 0.120880 Ga\n0.377883 0.815779 0.177310 Ga\n0.591849 0.814301 0.951219 Ga\n0.919019 0.104271 0.190251 Ga\n0.818477 0.321698 0.934975 Ga\n0.851198 0.115443 0.656582 Ga\n0.093531 0.888880 0.533915 Ga\n0.601971 0.673396 0.554747 Ga\n0.926796 0.870410 0.266598 Ga\n0.087866 0.427984 0.029593 Ga\n0.725135 0.442942 0.647060 Ga\n0.843564 0.687118 0.519166 Ga\n0.814316 0.615722 0.824694 Ga\n0.699794 0.735599 0.318719 Ga\n0.044215 0.525180 0.488244 Ga\n0.935818 0.364326 0.232030 Ga\n0.111883 0.883479 0.065790 Ga\n0.493446 0.975602 0.467950 Ga\n0.570515 0.362448 0.870263 Ga\n0.344178 0.799731 0.576946 Ga\n0.346354 0.791595 0.865611 Ga\n0.491455 0.647911 0.258584 Ga\n0.630078 0.169595 0.677217 Ga\n0.668644 0.287011 0.141574 Ga\n0.429322 0.613428 0.808206 N\n0.175322 0.957625 0.849500 N\n0.429632 0.961804 0.298882 N\n0.940133 0.987963 0.538960 N\n0.525593 0.836834 0.569496 N\n0.746095 0.616123 0.650441 N\n0.996485 0.190722 0.703477 N\n0.210318 0.870789 0.213980 N\n0.184794 0.296573 0.438465 N\n0.438981 0.126602 0.043115 N\n0.743966 0.152415 0.228569 N\n0.761610 0.442215 0.820043 N\n0.237214 0.637384 0.350715 N\n0.054683 0.481758 0.201195 N\n0.202729 0.209435 0.859615 N\n0.857154 0.156204 0.477932 N\n0.969997 0.029730 0.338723 N\n0.330987 0.988351 0.563128 N\n0.502986 0.492833 0.322646 N\n0.744332 0.709162 0.970931 N\n0.950061 0.692734 0.099029 N\n0.029929 0.645707 0.043924 N\n0.104187 0.966285 0.775991 N\n0.431831 0.812835 0.013476 N\n0.521989 0.521303 0.003851 N\n0.393557 0.357236 0.894138 N\n0.001583 0.640348 0.806155 N\n0.670607 0.962070 0.010531 N\n0.570796 0.562527 0.092253 N\n0.041055 0.223701 0.168739 N\n0.216961 0.027034 0.509803 N\n0.222451 0.451557 0.708223 N\n0.170943 0.401900 0.423179 N\n0.332498 0.675473 0.403391 N\n0.572117 0.126445 0.501057 N\n0.755528 0.868263 0.236023 N\n0.408182 0.077391 0.140708 N\n0.092016 0.245991 0.054706 N\n0.858421 0.877385 0.795047 N\n0.805525 0.398826 0.110869 N\n0.715644 0.360571 0.483146 N\n0.503883 0.559265 0.754529 N\n0.485991 0.031763 0.214663 N\n0.242611 0.171264 0.752954 N\n0.923899 0.055097 0.447554 N\n0.949707 0.947358 0.100912 N\n0.537205 0.056864 0.772200 N\n0.781629 0.908128 0.736551 N\n0.306413 0.325541 0.184785 N\n0.661389 0.247943 0.963056 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
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],
"chemical_system": "Ga-N",
"density": 4.96881568418266,
"density_atomic": 0.07147501417295034,
"volume": 1399.090313686778,
"volume_molar": 8.425518804974331,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
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"formation_energy": null,
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"energy_uncorrected": -545.19045425,
"band_gap": 0.0571000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.909000Z",
"spacegroup": 1
},
{
"id": "mp-16569",
"created_at": "2022-09-04T14:40:39.978474Z",
"structure_string": "Al102 Re24 Si12\n1.0\n12.927174 0.000000 0.000000\n0.000000 12.927174 0.000000\n0.000000 0.000000 12.927174\nAl Re Si\n102 24 12\ndirect\n0.165595 0.100575 0.000000 Al\n0.000000 0.165595 0.100575 Al\n0.100575 0.000000 0.165595 Al\n0.899425 0.000000 0.165595 Al\n0.000000 0.834405 0.899425 Al\n0.899425 0.000000 0.834405 Al\n0.000000 0.834405 0.100575 Al\n0.000000 0.165595 0.899425 Al\n0.100575 0.000000 0.834405 Al\n0.165595 0.899425 0.000000 Al\n0.834405 0.100575 0.000000 Al\n0.834405 0.899425 0.000000 Al\n0.332149 0.399258 0.500000 Al\n0.500000 0.332149 0.399258 Al\n0.399258 0.500000 0.332149 Al\n0.600742 0.500000 0.332149 Al\n0.500000 0.667851 0.600742 Al\n0.600742 0.500000 0.667851 Al\n0.500000 0.667851 0.399258 Al\n0.500000 0.332149 0.600742 Al\n0.399258 0.500000 0.667851 Al\n0.332149 0.600742 0.500000 Al\n0.667851 0.399258 0.500000 Al\n0.667851 0.600742 0.500000 Al\n0.364234 0.000000 0.000000 Al\n0.000000 0.364234 0.000000 Al\n0.000000 0.000000 0.364234 Al\n0.000000 0.635766 0.000000 Al\n0.000000 0.000000 0.635766 Al\n0.635766 0.000000 0.000000 Al\n0.111228 0.500000 0.500000 Al\n0.500000 0.111228 0.500000 Al\n0.500000 0.500000 0.111228 Al\n0.500000 0.888772 0.500000 Al\n0.500000 0.500000 0.888772 Al\n0.888772 0.500000 0.500000 Al\n0.120272 0.186921 0.303993 Al\n0.303993 0.120272 0.186921 Al\n0.186921 0.303993 0.120272 Al\n0.813079 0.696007 0.120272 Al\n0.303993 0.879728 0.813079 Al\n0.813079 0.303993 0.879728 Al\n0.696007 0.879728 0.186921 Al\n0.696007 0.120272 0.813079 Al\n0.186921 0.696007 0.879728 Al\n0.120272 0.813079 0.696007 Al\n0.879728 0.186921 0.696007 Al\n0.879728 0.813079 0.303993 Al\n0.879728 0.813079 0.696007 Al\n0.696007 0.879728 0.813079 Al\n0.813079 0.696007 0.879728 Al\n0.186921 0.303993 0.879728 Al\n0.696007 0.120272 0.186921 Al\n0.186921 0.696007 0.120272 Al\n0.303993 0.120272 0.813079 Al\n0.303993 0.879728 0.186921 Al\n0.813079 0.303993 0.120272 Al\n0.879728 0.186921 0.303993 Al\n0.120272 0.813079 0.303993 Al\n0.120272 0.186921 0.696007 Al\n0.391523 0.314874 0.193176 Al\n0.193176 0.391523 0.314874 Al\n0.314874 0.193176 0.391523 Al\n0.685126 0.806824 0.391523 Al\n0.193176 0.608477 0.685126 Al\n0.685126 0.193176 0.608477 Al\n0.806824 0.608477 0.314874 Al\n0.806824 0.391523 0.685126 Al\n0.314874 0.806824 0.608477 Al\n0.391523 0.685126 0.806824 Al\n0.608477 0.314874 0.806824 Al\n0.608477 0.685126 0.193176 Al\n0.608477 0.685126 0.806824 Al\n0.806824 0.608477 0.685126 Al\n0.685126 0.806824 0.608477 Al\n0.314874 0.193176 0.608477 Al\n0.806824 0.391523 0.314874 Al\n0.314874 0.806824 0.391523 Al\n0.193176 0.391523 0.685126 Al\n0.193176 0.608477 0.314874 Al\n0.685126 0.193176 0.391523 Al\n0.608477 0.314874 0.193176 Al\n0.391523 0.685126 0.193176 Al\n0.391523 0.314874 0.806824 Al\n0.871060 0.896267 0.500000 Al\n0.871060 0.103733 0.500000 Al\n0.128940 0.896267 0.500000 Al\n0.103733 0.500000 0.871060 Al\n0.500000 0.128940 0.896267 Al\n0.500000 0.871060 0.103733 Al\n0.896267 0.500000 0.871060 Al\n0.500000 0.871060 0.896267 Al\n0.896267 0.500000 0.128940 Al\n0.103733 0.500000 0.128940 Al\n0.500000 0.128940 0.103733 Al\n0.128940 0.103733 0.500000 Al\n0.686647 0.000000 0.500000 Al\n0.000000 0.500000 0.686647 Al\n0.500000 0.686647 0.000000 Al\n0.000000 0.500000 0.313353 Al\n0.500000 0.313353 0.000000 Al\n0.313353 0.000000 0.500000 Al\n0.165552 0.298909 0.500000 Re\n0.500000 0.165552 0.298909 Re\n0.298909 0.500000 0.165552 Re\n0.701091 0.500000 0.165552 Re\n0.500000 0.834448 0.701091 Re\n0.701091 0.500000 0.834448 Re\n0.500000 0.834448 0.298909 Re\n0.834448 0.701091 0.500000 Re\n0.834448 0.298909 0.500000 Re\n0.165552 0.701091 0.500000 Re\n0.298909 0.500000 0.834448 Re\n0.500000 0.165552 0.701091 Re\n0.672574 0.791134 0.000000 Re\n0.672574 0.208866 0.000000 Re\n0.327426 0.791134 0.000000 Re\n0.208866 0.000000 0.672574 Re\n0.000000 0.327426 0.791134 Re\n0.000000 0.672574 0.208866 Re\n0.791134 0.000000 0.672574 Re\n0.000000 0.672574 0.791134 Re\n0.791134 0.000000 0.327426 Re\n0.208866 0.000000 0.327426 Re\n0.000000 0.327426 0.208866 Re\n0.327426 0.208866 0.000000 Re\n0.000000 0.679223 0.403331 Si\n0.679223 0.596669 0.000000 Si\n0.679223 0.403331 0.000000 Si\n0.320777 0.596669 0.000000 Si\n0.403331 0.000000 0.679223 Si\n0.000000 0.320777 0.596669 Si\n0.596669 0.000000 0.679223 Si\n0.000000 0.679223 0.596669 Si\n0.596669 0.000000 0.320777 Si\n0.403331 0.000000 0.320777 Si\n0.000000 0.320777 0.403331 Si\n0.320777 0.403331 0.000000 Si\n",
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"nelements": 3,
"elements": [
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"Re",
"Si"
],
"chemical_system": "Al-Re-Si",
"density": 5.809671496718701,
"density_atomic": 0.06388049945157259,
"volume": 2160.283673182877,
"volume_molar": 9.427197363360234,
"formula_full": "Al102 Re24 Si12",
"formula_reduced": "Al17(Re2Si)2",
"formula_anonymous": "A2B4C17",
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"updated_at": "2021-11-28T01:35:04.128000Z",
"spacegroup": 200
}
]
}