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{
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"results": [
{
"id": "mp-818716",
"created_at": "2022-09-04T14:45:25.615529Z",
"structure_string": "Mo4 P4 N4 O28\n1.0\n9.246748 0.000000 0.000000\n0.000000 6.510165 0.000000\n0.000000 3.293688 12.453250\nMo P N O\n4 4 4 28\ndirect\n0.238538 0.141380 0.118002 Mo\n0.261462 0.141380 0.618002 Mo\n0.761462 0.858620 0.881998 Mo\n0.738538 0.858620 0.381998 Mo\n0.150690 0.082293 0.373855 P\n0.349310 0.082293 0.873855 P\n0.849310 0.917707 0.626145 P\n0.650690 0.917707 0.126145 P\n0.296873 0.669979 0.271915 N\n0.203127 0.669979 0.771915 N\n0.703127 0.330021 0.728085 N\n0.796873 0.330021 0.228085 N\n0.215739 0.844786 0.210956 O\n0.284261 0.844786 0.710956 O\n0.784261 0.155214 0.789044 O\n0.715739 0.155214 0.289044 O\n0.067400 0.233674 0.085874 O\n0.432600 0.233674 0.585874 O\n0.932600 0.766326 0.914126 O\n0.567400 0.766326 0.414126 O\n0.234272 0.042305 0.477117 O\n0.265728 0.042305 0.977117 O\n0.765728 0.957695 0.522883 O\n0.734272 0.957695 0.022883 O\n0.236176 0.197211 0.276994 O\n0.263824 0.197211 0.776994 O\n0.763824 0.802789 0.723006 O\n0.736176 0.802789 0.223006 O\n0.996281 0.033515 0.369776 O\n0.503719 0.033515 0.869776 O\n0.003719 0.966485 0.630224 O\n0.496281 0.966485 0.130224 O\n0.267010 0.629429 0.365022 O\n0.232990 0.629429 0.865022 O\n0.732990 0.370571 0.634978 O\n0.767010 0.370571 0.134978 O\n0.350572 0.358161 0.084493 O\n0.149428 0.358161 0.584493 O\n0.649428 0.641839 0.915507 O\n0.850572 0.641839 0.415507 O\n",
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"formula_full": "Mo4 P4 N4 O28",
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"spacegroup": 14
},
{
"id": "mp-1245319",
"created_at": "2022-09-04T14:45:23.803496Z",
"structure_string": "Zn50 S50\n1.0\n12.765231 -0.031592 0.259909\n-0.018742 12.898232 -0.510633\n0.251933 -0.503399 14.397244\nZn S\n50 50\ndirect\n0.357832 0.768152 0.924097 Zn\n0.344419 0.309510 0.227144 Zn\n0.518849 0.402434 0.070817 Zn\n0.616180 0.309347 0.722175 Zn\n0.169218 0.117071 0.195702 Zn\n0.893310 0.362564 0.643252 Zn\n0.380502 0.932564 0.760125 Zn\n0.691953 0.164667 0.180104 Zn\n0.191642 0.129817 0.895087 Zn\n0.617345 0.875862 0.784940 Zn\n0.840908 0.446143 0.427028 Zn\n0.596179 0.844876 0.212475 Zn\n0.853866 0.746005 0.990119 Zn\n0.863868 0.985465 0.089052 Zn\n0.200886 0.632432 0.098940 Zn\n0.698057 0.532234 0.933909 Zn\n0.164311 0.154923 0.609508 Zn\n0.991676 0.776246 0.234655 Zn\n0.027962 0.984674 0.412185 Zn\n0.956564 0.016889 0.722858 Zn\n0.007604 0.350205 0.012524 Zn\n0.729075 0.094809 0.536265 Zn\n0.944518 0.323744 0.168364 Zn\n0.478367 0.198975 0.514601 Zn\n0.432978 0.032987 0.032172 Zn\n0.183483 0.763349 0.592361 Zn\n0.829445 0.959933 0.832590 Zn\n0.534441 0.688055 0.125231 Zn\n0.622013 0.024835 0.032044 Zn\n0.719084 0.916416 0.485780 Zn\n0.322509 0.846346 0.161792 Zn\n0.057409 0.470201 0.601046 Zn\n0.392659 0.776576 0.326967 Zn\n0.212293 0.281816 0.409965 Zn\n0.328352 0.053913 0.372520 Zn\n0.753060 0.661214 0.275578 Zn\n0.653914 0.374484 0.252411 Zn\n0.671719 0.525048 0.630885 Zn\n0.036396 0.330467 0.750560 Zn\n0.511588 0.538637 0.373196 Zn\n0.219345 0.531557 0.360194 Zn\n0.304154 0.477945 0.603875 Zn\n0.457519 0.229992 0.888088 Zn\n0.884797 0.611008 0.158183 Zn\n0.637687 0.060053 0.830033 Zn\n0.016902 0.670093 0.729993 Zn\n0.949847 0.544903 0.847497 Zn\n0.821599 0.656472 0.758261 Zn\n0.350549 0.487398 0.901668 Zn\n0.968024 0.725225 0.494004 Zn\n0.677277 0.821035 0.625790 S\n0.012470 0.121462 0.120826 S\n0.320000 0.901886 0.608759 S\n0.040489 0.157204 0.982783 S\n0.185438 0.328842 0.566062 S\n0.328959 0.155610 0.139759 S\n0.179584 0.376233 0.283767 S\n0.960678 0.838739 0.084892 S\n0.681803 0.309153 0.098664 S\n0.770359 0.480123 0.789278 S\n0.580401 0.164470 0.624549 S\n0.545500 0.474317 0.742890 S\n0.396748 0.222524 0.388505 S\n0.248478 0.629092 0.943533 S\n0.359009 0.525137 0.461282 S\n0.883225 0.296144 0.324670 S\n0.455799 0.780321 0.789889 S\n0.352407 0.668716 0.190945 S\n0.013366 0.814268 0.637114 S\n0.757318 0.680350 0.608363 S\n0.856807 0.569161 0.001032 S\n0.886262 0.188587 0.556851 S\n0.788499 0.063932 0.969289 S\n0.147974 0.107076 0.356136 S\n0.539340 0.562620 0.999166 S\n0.096131 0.158490 0.761693 S\n0.694983 0.516298 0.353826 S\n0.152999 0.701128 0.423295 S\n0.368855 0.345872 0.986201 S\n0.748206 0.381131 0.554905 S\n0.074189 0.427625 0.883244 S\n0.762481 0.789296 0.863907 S\n0.515730 0.720969 0.424192 S\n0.987350 0.541291 0.472238 S\n0.157667 0.869128 0.247904 S\n0.179698 0.604307 0.665893 S\n0.708115 0.989625 0.184812 S\n0.632813 0.237236 0.861766 S\n0.385965 0.429797 0.735833 S\n0.650115 0.793216 0.368360 S\n0.476930 0.429362 0.234684 S\n0.358595 0.079013 0.861687 S\n0.211900 0.839796 0.377940 S\n0.430309 0.939059 0.272706 S\n0.730818 0.234328 0.332665 S\n0.303051 0.904695 0.021354 S\n0.997081 0.069838 0.564928 S\n0.918276 0.844252 0.383458 S\n0.303172 0.044711 0.548779 S\n0.060466 0.606449 0.197651 S\n",
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"elements": [
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"density": 3.4200038181328676,
"density_atomic": 0.042258949873096446,
"volume": 2366.362635614463,
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"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.55026794,
"energy_per_atom": -3.3255026794000004,
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"updated_at": "2021-11-28T01:37:05.079000Z",
"spacegroup": 1
},
{
"id": "mp-3487",
"created_at": "2022-09-04T14:45:29.018759Z",
"structure_string": "Ca3 P2 O8\n1.0\n6.455763 -2.657147 0.000000\n6.455763 2.657147 0.000000\n5.362100 0.000000 4.470480\nCa P O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.203823 0.203823 0.203823 Ca\n0.796177 0.796177 0.796177 Ca\n0.404931 0.404931 0.404931 P\n0.595069 0.595069 0.595069 P\n0.727160 0.727160 0.247682 O\n0.247682 0.727160 0.727160 O\n0.727160 0.247682 0.727160 O\n0.272840 0.752318 0.272840 O\n0.272840 0.272840 0.752318 O\n0.323283 0.323283 0.323283 O\n0.676717 0.676717 0.676717 O\n0.752318 0.272840 0.272840 O\n",
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"elements": [
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],
"chemical_system": "Ca-O-P",
"density": 3.3582342802139014,
"density_atomic": 0.08476099390276164,
"volume": 153.372434670996,
"volume_molar": 7.104849156097247,
"formula_full": "Ca3 P2 O8",
"formula_reduced": "Ca3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -99.1276292,
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"updated_at": "2021-11-28T01:37:02.016000Z",
"spacegroup": 166
},
{
"id": "mp-1031070",
"created_at": "2022-09-04T14:45:30.612771Z",
"structure_string": "Li1 Mg6 Sb1 O8\n1.0\n8.801133 -0.000000 0.000000\n0.000000 4.360257 0.000000\n0.000000 0.000000 4.360257\nLi Mg Sb O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259187 -0.000000 0.500000 Mg\n0.740813 0.000000 0.500000 Mg\n0.259187 0.500000 -0.000000 Mg\n0.740813 0.500000 0.000000 Mg\n-0.000000 0.500000 0.500000 Sb\n0.260382 -0.000000 -0.000000 O\n0.739618 0.000000 0.000000 O\n0.264998 0.500000 0.500000 O\n0.735002 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"O"
],
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"density": 3.994666163404931,
"density_atomic": 0.09562186782792097,
"volume": 167.32574214920433,
"volume_molar": 6.2978698249623335,
"formula_full": "Li1 Mg6 Sb1 O8",
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},
{
"id": "mp-561176",
"created_at": "2022-09-04T14:45:30.010045Z",
"structure_string": "Sb8 P4 O4 F52\n1.0\n15.046600 0.000000 0.000000\n0.000000 7.469936 0.000000\n0.000000 1.371862 10.484428\nSb P O F\n8 4 4 52\ndirect\n0.256570 0.137887 0.039928 Sb\n0.743430 0.862113 0.960072 Sb\n0.562630 0.216592 0.789312 Sb\n0.937370 0.216592 0.289312 Sb\n0.243430 0.137887 0.539928 Sb\n0.756570 0.862113 0.460072 Sb\n0.437370 0.783408 0.210688 Sb\n0.062630 0.783408 0.710688 Sb\n0.870493 0.236355 0.837542 P\n0.629507 0.236355 0.337542 P\n0.370493 0.763645 0.662458 P\n0.129507 0.763645 0.162458 P\n0.320519 0.935372 0.640998 O\n0.679481 0.064628 0.359002 O\n0.179481 0.935372 0.140998 O\n0.820519 0.064628 0.859002 O\n0.725054 0.030040 0.076336 F\n0.994590 0.581366 0.780874 F\n0.634624 0.323350 0.199744 F\n0.639957 0.986579 0.860340 F\n0.416284 0.862806 0.372304 F\n0.339028 0.619366 0.583224 F\n0.134624 0.676650 0.300256 F\n0.034320 0.052690 0.312407 F\n0.826062 0.339087 0.274596 F\n0.774946 0.030040 0.576336 F\n0.837096 0.689713 0.539023 F\n0.162904 0.310287 0.460977 F\n0.965680 0.947310 0.687593 F\n0.916284 0.137194 0.127696 F\n0.465680 0.052690 0.812407 F\n0.083716 0.862806 0.872304 F\n0.839028 0.380634 0.916776 F\n0.583716 0.137194 0.627696 F\n0.505410 0.581366 0.280874 F\n0.741570 0.742835 0.315016 F\n0.860043 0.986579 0.360340 F\n0.173938 0.660913 0.725404 F\n0.969185 0.213421 0.866450 F\n0.337096 0.310287 0.960977 F\n0.469185 0.786579 0.633550 F\n0.662904 0.689713 0.039023 F\n0.005410 0.418634 0.219126 F\n0.225054 0.969960 0.423664 F\n0.052885 0.739306 0.539283 F\n0.847610 0.762276 0.039481 F\n0.360043 0.013421 0.139660 F\n0.552885 0.260694 0.960717 F\n0.347610 0.237724 0.460519 F\n0.030815 0.786579 0.133550 F\n0.365376 0.676650 0.800256 F\n0.160972 0.619366 0.083224 F\n0.447115 0.739306 0.039283 F\n0.652390 0.762276 0.539481 F\n0.139957 0.013421 0.639660 F\n0.274946 0.969960 0.923664 F\n0.673938 0.339087 0.774596 F\n0.258430 0.257165 0.684984 F\n0.947115 0.260694 0.460717 F\n0.865376 0.323350 0.699744 F\n0.660972 0.380634 0.416776 F\n0.530815 0.213421 0.366450 F\n0.758430 0.742835 0.815016 F\n0.326062 0.660913 0.225404 F\n0.241570 0.257165 0.184984 F\n0.494590 0.418634 0.719126 F\n0.152390 0.237724 0.960519 F\n0.534320 0.947310 0.187593 F\n",
"nsites": 68,
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"O",
"F"
],
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"density": 3.0294602669522988,
"density_atomic": 0.057704397966269125,
"volume": 1178.419711436018,
"volume_molar": 10.436190259744532,
"formula_full": "Sb8 P4 O4 F52",
"formula_reduced": "Sb2POF13",
"formula_anonymous": "ABC2D13",
"energy": -356.57261591,
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"updated_at": "2021-11-28T01:36:55.716000Z",
"spacegroup": 14
},
{
"id": "mp-759028",
"created_at": "2022-09-04T14:45:22.679890Z",
"structure_string": "Li6 Sb6 P8 O32\n1.0\n11.308854 0.000000 0.000000\n0.000000 6.787039 0.000000\n0.000000 2.352833 8.813074\nLi Sb P O\n6 6 8 32\ndirect\n0.596015 0.675179 0.084395 Li\n0.889530 0.180472 0.080322 Li\n0.199451 0.082433 0.348157 Li\n0.699451 0.917567 0.651843 Li\n0.096015 0.324821 0.915605 Li\n0.389530 0.819528 0.919678 Li\n0.886746 0.609922 0.261586 Sb\n0.612305 0.082466 0.291591 Sb\n0.318278 0.635104 0.325438 Sb\n0.818278 0.364896 0.674562 Sb\n0.386746 0.390078 0.738414 Sb\n0.112305 0.917534 0.708409 Sb\n0.368655 0.356434 0.114494 P\n0.116769 0.865022 0.082664 P\n0.596837 0.519571 0.405679 P\n0.915342 0.083504 0.390054 P\n0.096837 0.480429 0.594321 P\n0.415342 0.916496 0.609946 P\n0.868655 0.643566 0.885506 P\n0.616769 0.134978 0.917336 P\n0.434622 0.561337 0.078939 O\n0.806535 0.683355 0.028075 O\n0.044176 0.058453 0.035476 O\n0.693383 0.176421 0.047805 O\n0.041002 0.666066 0.148272 O\n0.270807 0.370373 0.235602 O\n0.448648 0.167614 0.190612 O\n0.639359 0.390506 0.296173 O\n0.933054 0.295763 0.270360 O\n0.201463 0.876004 0.218531 O\n0.874822 0.941319 0.289665 O\n0.578768 0.733553 0.296940 O\n0.196040 0.474198 0.477186 O\n0.481115 0.436402 0.490017 O\n0.318398 0.901517 0.492693 O\n0.981115 0.563598 0.509983 O\n0.037882 0.016186 0.466472 O\n0.696040 0.525802 0.522814 O\n0.537882 0.983814 0.533528 O\n0.818398 0.098483 0.507307 O\n0.433054 0.704237 0.729640 O\n0.139359 0.609494 0.703827 O\n0.770807 0.629627 0.764398 O\n0.078768 0.266447 0.703060 O\n0.374822 0.058681 0.710335 O\n0.541002 0.333934 0.851728 O\n0.701463 0.123996 0.781469 O\n0.948648 0.832386 0.809388 O\n0.306535 0.316645 0.971925 O\n0.934622 0.438663 0.921061 O\n0.193383 0.823579 0.952195 O\n0.544176 0.941547 0.964524 O\n",
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"formula_full": "Li6 Sb6 P8 O32",
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"spacegroup": 4
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{
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{
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