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{
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{
"id": "mp-1073315",
"created_at": "2022-09-04T14:43:52.873760Z",
"structure_string": "Mg4 Si8\n1.0\n2.266632 4.616285 0.000000\n-2.266632 4.616285 0.000000\n0.000000 3.576864 9.912495\nMg Si\n4 8\ndirect\n0.425714 0.425714 0.736997 Mg\n0.500000 0.500000 0.000000 Mg\n0.574286 0.574286 0.263003 Mg\n0.000000 0.000000 0.500000 Mg\n0.821387 0.821387 0.971920 Si\n0.729309 0.729309 0.743129 Si\n0.310014 0.310014 0.479724 Si\n0.270691 0.270691 0.256871 Si\n0.105685 0.105685 0.822579 Si\n0.178613 0.178613 0.028080 Si\n0.894315 0.894315 0.177421 Si\n0.689986 0.689986 0.520276 Si\n",
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"formula_full": "Mg4 Si8",
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{
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"formula_full": "Na1 Hf1 Mg6",
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},
{
"id": "mp-504902",
"created_at": "2022-09-04T14:43:52.893263Z",
"structure_string": "Si20 Br40\n1.0\n15.975610 0.000000 0.000000\n0.000000 11.061441 0.000000\n0.000000 8.048827 13.995579\nSi Br\n20 40\ndirect\n0.830623 0.947404 0.959975 Si\n0.180360 0.053234 0.536123 Si\n0.372669 0.292029 0.477592 Si\n0.319640 0.053234 0.036123 Si\n0.680360 0.946766 0.963877 Si\n0.330623 0.052596 0.540025 Si\n0.753132 0.572828 0.572752 Si\n0.253132 0.427172 0.927248 Si\n0.819640 0.946766 0.463877 Si\n0.138788 0.270483 0.519975 Si\n0.872669 0.707971 0.022408 Si\n0.127331 0.292029 0.977592 Si\n0.669377 0.947404 0.459975 Si\n0.627331 0.707971 0.522408 Si\n0.746868 0.572828 0.072752 Si\n0.169377 0.052596 0.040025 Si\n0.861212 0.729517 0.480025 Si\n0.361212 0.270483 0.019975 Si\n0.246868 0.427172 0.427248 Si\n0.638788 0.729517 0.980025 Si\n0.645847 0.752878 0.834485 Br\n0.380307 0.966809 0.450631 Br\n0.776077 0.511244 0.725357 Br\n0.929656 0.686158 0.904290 Br\n0.537686 0.634954 0.643960 Br\n0.570344 0.686158 0.404290 Br\n0.011642 0.338701 0.457432 Br\n0.723923 0.511244 0.225357 Br\n0.374742 0.923440 0.690363 Br\n0.223923 0.488756 0.274643 Br\n0.140680 0.049740 0.404722 Br\n0.746076 0.385427 0.555322 Br\n0.488358 0.338701 0.957432 Br\n0.988358 0.661299 0.542568 Br\n0.126058 0.873421 0.666355 Br\n0.859320 0.950260 0.595278 Br\n0.854153 0.752878 0.334485 Br\n0.874742 0.076560 0.809637 Br\n0.145847 0.247122 0.665515 Br\n0.119693 0.966809 0.950631 Br\n0.753924 0.385427 0.055322 Br\n0.125258 0.923440 0.190363 Br\n0.037686 0.365046 0.856040 Br\n0.962314 0.634954 0.143960 Br\n0.276077 0.488756 0.774643 Br\n0.246076 0.614573 0.944678 Br\n0.640680 0.950260 0.095278 Br\n0.880307 0.033191 0.049369 Br\n0.626058 0.126579 0.833645 Br\n0.873942 0.126579 0.333645 Br\n0.619693 0.033191 0.549369 Br\n0.354153 0.247122 0.165515 Br\n0.070344 0.313842 0.095710 Br\n0.511642 0.661299 0.042568 Br\n0.429656 0.313842 0.595710 Br\n0.625258 0.076560 0.309637 Br\n0.253924 0.614573 0.444678 Br\n0.462314 0.365046 0.356040 Br\n0.373942 0.873421 0.166355 Br\n0.359320 0.049740 0.904722 Br\n",
"nsites": 60,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Si",
"density": 2.5230788456101,
"density_atomic": 0.024260023835991934,
"volume": 2473.2044950007257,
"volume_molar": 24.82330932859848,
"formula_full": "Si20 Br40",
"formula_reduced": "SiBr2",
"formula_anonymous": "AB2",
"energy": -234.68049634,
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"updated_at": "2021-11-28T01:36:19.741000Z",
"spacegroup": 14
},
{
"id": "mp-864668",
"created_at": "2022-09-04T14:44:06.826571Z",
"structure_string": "Nd1 Sn1 Au2\n1.0\n0.000000 3.595186 3.595186\n3.595186 0.000000 3.595186\n3.595186 3.595186 0.000000\nNd Sn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"elements": [
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"Sn",
"Au"
],
"chemical_system": "Au-Nd-Sn",
"density": 11.736657906683979,
"density_atomic": 0.04303936983908032,
"volume": 92.9381637081486,
"volume_molar": 13.99216759565986,
"formula_full": "Nd1 Sn1 Au2",
"formula_reduced": "NdSnAu2",
"formula_anonymous": "ABC2",
"energy": -18.10017953,
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"updated_at": "2021-11-28T01:36:35.810000Z",
"spacegroup": 225
},
{
"id": "mp-800100",
"created_at": "2022-09-04T14:43:52.841040Z",
"structure_string": "Na16 Fe4 O20\n1.0\n10.024657 0.000000 0.000000\n-3.933058 9.195257 0.000000\n-0.637094 -0.925963 5.547347\nNa Fe O\n16 4 20\ndirect\n0.903883 0.502701 0.098304 Na\n0.804724 0.994841 0.193934 Na\n0.454348 0.753179 0.061543 Na\n0.361077 0.275675 0.158861 Na\n0.000000 0.000000 0.000000 Na\n0.605429 0.998785 0.403229 Na\n0.938218 0.241829 0.547955 Na\n0.845116 0.724664 0.646181 Na\n0.500000 0.500000 0.500000 Na\n0.154884 0.275336 0.353819 Na\n0.061782 0.758171 0.452045 Na\n0.394571 0.001215 0.596771 Na\n0.638923 0.724325 0.841139 Na\n0.545652 0.246821 0.938457 Na\n0.195276 0.005159 0.806066 Na\n0.096117 0.497299 0.901696 Na\n0.734484 0.488049 0.292329 Fe\n0.237514 0.788592 0.218356 Fe\n0.762486 0.211408 0.781644 Fe\n0.265516 0.511951 0.707671 Fe\n0.683973 0.601534 0.117985 O\n0.225597 0.883996 0.048892 O\n0.904482 0.383264 0.317357 O\n0.603185 0.207590 0.190352 O\n0.808030 0.796228 0.395284 O\n0.412521 0.677099 0.276249 O\n0.152268 0.470858 0.152101 O\n0.069289 0.872969 0.227687 O\n0.710314 0.406117 0.452406 O\n0.348273 0.061023 0.349915 O\n0.651727 0.938977 0.650085 O\n0.289686 0.593883 0.547594 O\n0.930711 0.127031 0.772313 O\n0.847732 0.529142 0.847899 O\n0.587479 0.322901 0.723751 O\n0.191970 0.203772 0.604716 O\n0.396815 0.792410 0.809648 O\n0.095518 0.616736 0.682643 O\n0.774403 0.116004 0.951108 O\n0.316027 0.398466 0.882015 O\n",
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"volume": 511.35054918162217,
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"formula_full": "Na16 Fe4 O20",
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"formula_anonymous": "AB4C5",
"energy": -121.28118216,
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"spacegroup": 2
},
{
"id": "mp-1372094",
"created_at": "2022-09-04T14:43:52.855787Z",
"structure_string": "W8 O12\n1.0\n1.715564 -4.958918 0.000000\n1.715564 4.958918 0.000000\n0.000000 0.000000 15.798302\nW O\n8 12\ndirect\n0.663533 0.336467 0.034724 W\n0.336467 0.663533 0.965276 W\n0.663533 0.336467 0.465276 W\n0.336467 0.663533 0.534724 W\n0.095933 0.904067 0.631516 W\n0.904067 0.095933 0.368484 W\n0.904067 0.095933 0.131516 W\n0.095933 0.904067 0.868484 W\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.471961 0.528039 0.864873 O\n0.528039 0.471961 0.135127 O\n0.528039 0.471961 0.364873 O\n0.471961 0.528039 0.635127 O\n0.739773 0.260227 0.900534 O\n0.260227 0.739773 0.099466 O\n0.260227 0.739773 0.400534 O\n0.739773 0.260227 0.599466 O\n0.155105 0.844895 0.750000 O\n0.844895 0.155105 0.250000 O\n",
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"formula_full": "W8 O12",
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{
"id": "mp-776567",
"created_at": "2022-09-04T14:43:52.872743Z",
"structure_string": "Na4 Ti8 P12 O48\n1.0\n8.710070 0.000000 0.000000\n0.013497 8.796481 0.000000\n0.153889 0.018792 12.257942\nNa Ti P O\n4 8 12 48\ndirect\n0.705956 0.202385 0.832718 Na\n0.820876 0.714688 0.680857 Na\n0.418981 0.448345 0.314122 Na\n0.081633 0.948687 0.186554 Na\n0.751569 0.532018 0.892849 Ti\n0.249371 0.031564 0.882967 Ti\n0.745201 0.032958 0.606312 Ti\n0.250480 0.532429 0.617715 Ti\n0.261252 0.971863 0.392214 Ti\n0.761435 0.469880 0.385285 Ti\n0.241670 0.471056 0.107921 Ti\n0.739117 0.968518 0.114842 Ti\n0.026810 0.748235 0.994921 P\n0.971422 0.246961 0.001272 P\n0.388025 0.390765 0.854386 P\n0.605614 0.884798 0.855438 P\n0.892642 0.387497 0.644430 P\n0.114656 0.894239 0.645109 P\n0.470454 0.248969 0.504134 P\n0.531832 0.747947 0.500226 P\n0.888886 0.110633 0.353691 P\n0.113271 0.614351 0.355354 P\n0.387363 0.114970 0.144832 P\n0.609989 0.610637 0.146185 P\n0.315251 0.441067 0.963809 O\n0.673791 0.948764 0.961356 O\n0.131658 0.858171 0.931450 O\n0.860992 0.348385 0.934678 O\n0.071633 0.160531 0.917622 O\n0.934853 0.653887 0.912551 O\n0.564576 0.413098 0.859734 O\n0.430611 0.904439 0.856847 O\n0.361473 0.219064 0.835733 O\n0.649810 0.716308 0.836715 O\n0.321279 0.492428 0.763985 O\n0.678761 0.977910 0.759975 O\n0.184469 0.991307 0.736317 O\n0.819399 0.480798 0.739399 O\n0.845354 0.219705 0.662373 O\n0.131608 0.720924 0.663517 O\n0.067993 0.406835 0.645635 O\n0.940059 0.926965 0.639093 O\n0.559215 0.146866 0.584399 O\n0.424453 0.664808 0.581288 O\n0.368304 0.359071 0.569727 O\n0.648513 0.839313 0.568538 O\n0.191132 0.941642 0.536594 O\n0.828433 0.451483 0.537041 O\n0.808928 0.060623 0.461627 O\n0.182709 0.560002 0.463407 O\n0.364325 0.154713 0.430169 O\n0.623451 0.635789 0.428671 O\n0.579880 0.334907 0.426528 O\n0.441079 0.852030 0.422355 O\n0.063011 0.082744 0.357954 O\n0.936359 0.592304 0.354919 O\n0.858254 0.282112 0.337036 O\n0.149294 0.784106 0.335095 O\n0.183072 0.514405 0.262937 O\n0.823909 0.011050 0.260866 O\n0.676882 0.509652 0.237533 O\n0.317526 0.014947 0.237154 O\n0.356283 0.285257 0.166073 O\n0.642077 0.781490 0.163133 O\n0.563590 0.089464 0.143536 O\n0.435232 0.585164 0.143280 O\n0.067997 0.341307 0.080629 O\n0.920860 0.834526 0.074980 O\n0.130336 0.647329 0.066773 O\n0.871463 0.137528 0.069047 O\n0.315178 0.063075 0.037211 O\n0.685081 0.561272 0.036524 O\n",
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"formula_full": "Na4 Ti8 P12 O48",
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{
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"structure_string": "Ca3 Mg1 Ni14\n1.0\n12.041585 -2.493999 0.000000\n12.041585 2.493999 0.000000\n11.525039 0.000000 4.288739\nCa Mg Ni\n3 1 14\ndirect\n0.051787 0.051787 0.051787 Ca\n0.947367 0.947367 0.947367 Ca\n0.149695 0.149695 0.149695 Ca\n0.851545 0.851545 0.851545 Mg\n0.277840 0.277840 0.277840 Ni\n0.722040 0.722040 0.722040 Ni\n0.388571 0.388571 0.388571 Ni\n0.611791 0.611791 0.611791 Ni\n0.108311 0.611150 0.611150 Ni\n0.611150 0.611150 0.108311 Ni\n0.611150 0.108311 0.611150 Ni\n0.890490 0.389030 0.389030 Ni\n0.389030 0.389030 0.890490 Ni\n0.389030 0.890490 0.389030 Ni\n0.499660 0.499660 0.000540 Ni\n0.499660 0.000540 0.499660 Ni\n0.000540 0.499660 0.499660 Ni\n0.500344 0.500344 0.500344 Ni\n",
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{
"id": "mp-1183317",
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"structure_string": "Ba3 Sm1\n1.0\n5.965710 0.000000 0.000000\n0.000000 5.965710 0.000000\n0.000000 0.000000 5.965710\nBa Sm\n3 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sm\n",
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