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{
"id": "mp-1176922",
"created_at": "2022-09-04T14:39:05.152725Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.786881 0.000000 0.000000\n-4.847215 8.521156 0.000000\n-0.091235 -0.062794 13.991144\nLi V P O\n12 6 16 58\ndirect\n0.318189 0.092272 0.944553 Li\n0.661935 0.327453 0.608715 Li\n0.909001 0.226960 0.943529 Li\n0.772509 0.683330 0.944210 Li\n0.101194 0.336136 0.554815 Li\n0.906100 0.672116 0.432658 Li\n0.231177 0.328137 0.066940 Li\n0.096100 0.769186 0.064198 Li\n0.233404 0.902683 0.555683 Li\n0.670368 0.769676 0.552609 Li\n0.670221 0.903251 0.066748 Li\n0.018892 0.037900 0.481772 Li\n0.000179 0.430029 0.750502 V\n0.000829 0.565391 0.248887 V\n0.436572 0.432153 0.253435 V\n0.562310 0.566060 0.747973 V\n0.431345 0.996663 0.750576 V\n0.569189 0.002638 0.254914 V\n0.316451 0.086058 0.159878 P\n0.308847 0.222151 0.660444 P\n0.776005 0.086620 0.659163 P\n0.665781 0.333935 0.869915 P\n0.671423 0.337052 0.370985 P\n0.909932 0.229260 0.160199 P\n0.089594 0.314575 0.342885 P\n0.768158 0.679426 0.157365 P\n0.234492 0.320503 0.845617 P\n0.908669 0.681029 0.655787 P\n0.086276 0.766957 0.840708 P\n0.329614 0.663386 0.626673 P\n0.335184 0.667399 0.129793 P\n0.225026 0.912665 0.343473 P\n0.686946 0.773004 0.340345 P\n0.684253 0.914818 0.844695 P\n0.206094 0.986374 0.433271 O\n0.337348 0.078357 0.659915 O\n0.246191 0.247694 0.937252 O\n0.334805 0.250750 0.157935 O\n0.475578 0.093590 0.178671 O\n0.512250 0.185203 0.831226 O\n0.626022 0.101545 0.668279 O\n0.752014 0.001075 0.936567 O\n0.745301 0.082371 0.158464 O\n0.520566 0.332074 0.326754 O\n0.473292 0.372189 0.667020 O\n0.678331 0.194424 0.329834 O\n0.668990 0.344300 0.976000 O\n0.670441 0.342986 0.478557 O\n0.812837 0.326509 0.830582 O\n0.621217 0.521000 0.173661 O\n0.666777 0.483366 0.823522 O\n0.919755 0.257129 0.659356 O\n0.996702 0.205683 0.250800 O\n0.014259 0.225745 0.432848 O\n0.000684 0.243266 0.070458 O\n0.898243 0.379213 0.177130 O\n0.814998 0.492966 0.333953 O\n0.080557 0.329654 0.840424 O\n0.888510 0.515659 0.671784 O\n0.744819 0.667047 0.654606 O\n0.218276 0.203331 0.759568 O\n0.204586 0.212582 0.579664 O\n0.780873 0.781825 0.429313 O\n0.256369 0.341575 0.333912 O\n0.084265 0.467610 0.332601 O\n0.917870 0.663781 0.155823 O\n0.186097 0.509606 0.665771 O\n0.096487 0.616492 0.821044 O\n0.998470 0.754840 0.930499 O\n0.001856 0.763631 0.568532 O\n0.996721 0.787009 0.749412 O\n0.081313 0.743569 0.336115 O\n0.330457 0.514242 0.169066 O\n0.378264 0.481365 0.825371 O\n0.186343 0.672773 0.169912 O\n0.330567 0.667760 0.022596 O\n0.338512 0.662742 0.520511 O\n0.322274 0.808784 0.666760 O\n0.530762 0.619767 0.332838 O\n0.484727 0.669957 0.671160 O\n0.251138 0.915300 0.840577 O\n0.205812 0.999705 0.250308 O\n0.239071 0.995450 0.069584 O\n0.379659 0.911639 0.333832 O\n0.487381 0.813848 0.169800 O\n0.523016 0.903435 0.820214 O\n0.668831 0.751286 0.841631 O\n0.757528 0.761348 0.068627 O\n0.794071 0.791437 0.248866 O\n0.661950 0.916310 0.335786 O\n0.784004 0.992305 0.578287 O\n0.797467 0.013451 0.758464 O\n",
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"elements": [
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],
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"density_atomic": 0.078848198835925,
"volume": 1166.7990056620386,
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"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -696.0997549,
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"energy_uncorrected": -646.0537549,
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"updated_at": "2021-11-28T01:34:32.584000Z",
"spacegroup": 1
},
{
"id": "mp-1191296",
"created_at": "2022-09-04T14:39:05.704318Z",
"structure_string": "Zn5 N2 O16\n1.0\n3.072580 9.591436 0.000000\n-3.072580 9.591436 0.000000\n0.000000 0.388594 5.323611\nZn N O\n5 2 16\ndirect\n0.500000 0.500000 0.000000 Zn\n0.756950 0.243050 0.500000 Zn\n0.243050 0.756950 0.500000 Zn\n0.093723 0.093723 0.983095 Zn\n0.906277 0.906277 0.016905 Zn\n0.722018 0.722018 0.499184 N\n0.277982 0.277982 0.500816 N\n0.803627 0.304967 0.821691 O\n0.304967 0.803627 0.821691 O\n0.196373 0.695033 0.178309 O\n0.695033 0.196373 0.178309 O\n0.944209 0.944209 0.665952 O\n0.055791 0.055791 0.334048 O\n0.451690 0.451690 0.677364 O\n0.548310 0.548310 0.322636 O\n0.787672 0.787672 0.500803 O\n0.212328 0.212328 0.499197 O\n0.684103 0.684103 0.700188 O\n0.315897 0.315897 0.299812 O\n0.305843 0.305843 0.707453 O\n0.694157 0.694157 0.292547 O\n0.808617 0.808617 0.995332 O\n0.191383 0.191383 0.004668 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "N-O-Zn",
"density": 3.233715817809638,
"density_atomic": 0.0733001214152801,
"volume": 313.7784707025797,
"volume_molar": 8.215730947949874,
"formula_full": "Zn5 N2 O16",
"formula_reduced": "Zn5(NO8)2",
"formula_anonymous": "A2B5C16",
"energy": -116.10374553,
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},
{
"id": "mp-770929",
"created_at": "2022-09-04T14:39:05.308928Z",
"structure_string": "Na3 Li3 Mn2 P2 C2 O14\n1.0\n8.815864 0.334648 0.105590\n0.256113 6.752439 -0.052669\n0.045958 -0.039498 5.160699\nNa Li Mn P C O\n3 3 2 2 2 14\ndirect\n0.084387 0.210119 0.743455 Na\n0.245226 0.517555 0.247964 Na\n0.751350 0.491527 0.754237 Na\n0.295037 0.054786 0.215627 Li\n0.714387 0.951251 0.778341 Li\n0.906801 0.805992 0.262388 Li\n0.359482 0.758230 0.778547 Mn\n0.650091 0.235345 0.223205 Mn\n0.422100 0.244582 0.712740 P\n0.584951 0.750799 0.289135 P\n0.035901 0.762292 0.737739 C\n0.954415 0.237147 0.260519 C\n0.100969 0.236718 0.281508 O\n0.062576 0.752802 0.983436 O\n0.148542 0.766550 0.569783 O\n0.326966 0.078233 0.823239 O\n0.338012 0.444790 0.800006 O\n0.428754 0.230098 0.409395 O\n0.419432 0.780946 0.187662 O\n0.587706 0.221335 0.811053 O\n0.575858 0.768607 0.591863 O\n0.662651 0.547940 0.204399 O\n0.688597 0.910549 0.180758 O\n0.866562 0.236597 0.466690 O\n0.891290 0.235047 0.035695 O\n0.897956 0.770162 0.650615 O\n",
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"elements": [
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],
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"density_atomic": 0.08476957829082364,
"volume": 306.7138061109656,
"volume_molar": 7.104129667059934,
"formula_full": "Na3 Li3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
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"energy": -188.783342,
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},
{
"id": "mp-1174205",
"created_at": "2022-09-04T14:39:05.686975Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.086110 0.000000 0.000000\n0.234798 5.118384 0.000000\n0.945670 2.217023 9.723046\nLi Mn Co O\n4 3 1 8\ndirect\n0.007439 0.251843 0.251131 Li\n0.500000 0.000000 0.500000 Li\n0.992561 0.748157 0.748869 Li\n0.500000 0.500000 0.000000 Li\n0.484916 0.749761 0.247127 Mn\n0.000000 0.500000 0.500000 Mn\n0.515084 0.250239 0.752873 Mn\n0.000000 0.000000 0.000000 Co\n0.467363 0.100450 0.121027 O\n0.024057 0.855130 0.375587 O\n0.533894 0.605224 0.627833 O\n0.042113 0.356108 0.878496 O\n0.466106 0.394776 0.372167 O\n0.975943 0.144870 0.624413 O\n0.532637 0.899550 0.878973 O\n0.957887 0.643892 0.121504 O\n",
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],
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"formula_full": "Li4 Mn3 Co1 O8",
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"formula_anonymous": "AB3C4D8",
"energy": -114.01896772,
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{
"id": "mp-561748",
"created_at": "2022-09-04T14:39:05.188267Z",
"structure_string": "Cs2 V2 Mo4 O16\n1.0\n5.818183 -0.001316 -0.001210\n-2.909697 -5.046680 8.344929\n0.002269 -10.064500 0.018459\nCs V Mo O\n2 2 4 16\ndirect\n0.500412 0.000870 0.499133 Cs\n0.999606 0.999132 0.000866 Cs\n0.750040 0.500016 0.249991 V\n0.249970 0.499978 0.750009 V\n0.144972 0.290291 0.187849 Mo\n0.355011 0.709715 0.312161 Mo\n0.645436 0.290809 0.687919 Mo\n0.854543 0.709179 0.812075 Mo\n0.959679 0.919636 0.706301 O\n0.460205 0.920278 0.206161 O\n0.039802 0.079726 0.293841 O\n0.540328 0.080355 0.793699 O\n0.921387 0.355814 0.240488 O\n0.421519 0.356192 0.740242 O\n0.821490 0.642784 0.017117 O\n0.321756 0.643275 0.517000 O\n0.433945 0.355794 0.240386 O\n0.934800 0.356255 0.740171 O\n0.178235 0.356715 0.983009 O\n0.678526 0.357236 0.482876 O\n0.078479 0.643798 0.759755 O\n0.578618 0.644215 0.259505 O\n0.565187 0.643719 0.759833 O\n0.066054 0.644219 0.259613 O\n",
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"formula_full": "Cs2 V2 Mo4 O16",
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"formula_anonymous": "ABC2D8",
"energy": -195.64422684,
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"spacegroup": 164
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{
"id": "mp-773120",
"created_at": "2022-09-04T14:39:05.693853Z",
"structure_string": "Mn6 Cr2 O16\n1.0\n2.884032 -4.995290 0.000000\n2.884032 4.995290 0.000000\n0.000000 0.000000 8.899738\nMn Cr O\n6 2 16\ndirect\n0.167912 0.832088 0.210896 Mn\n0.167912 0.335823 0.210896 Mn\n0.664177 0.832088 0.210896 Mn\n0.335823 0.167912 0.710896 Mn\n0.832088 0.664177 0.710896 Mn\n0.832088 0.167912 0.710896 Mn\n0.333333 0.666667 0.490508 Cr\n0.666667 0.333333 0.990508 Cr\n0.168237 0.831763 0.600679 O\n0.041500 0.520750 0.338420 O\n0.333333 0.666667 0.100302 O\n0.000000 0.000000 0.317186 O\n0.000000 0.000000 0.817186 O\n0.168237 0.336474 0.600679 O\n0.479250 0.958500 0.338420 O\n0.479250 0.520750 0.338420 O\n0.336474 0.168237 0.100679 O\n0.663526 0.831763 0.600679 O\n0.520750 0.479250 0.838420 O\n0.520750 0.041500 0.838420 O\n0.666667 0.333333 0.600302 O\n0.831763 0.663526 0.100679 O\n0.958500 0.479250 0.838420 O\n0.831763 0.168237 0.100679 O\n",
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"volume": 256.4295074792503,
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"formula_full": "Mn6 Cr2 O16",
"formula_reduced": "Mn3CrO8",
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{
"id": "mp-1047910",
"created_at": "2022-09-04T14:39:05.530456Z",
"structure_string": "Ba4 Zn4 Cr4 F28\n1.0\n10.065830 0.000000 0.000000\n0.000000 5.672034 0.000000\n0.000000 0.523069 9.700835\nBa Zn Cr F\n4 4 4 28\ndirect\n0.320183 0.739304 0.498851 Ba\n0.820183 0.260696 0.001149 Ba\n0.679817 0.260696 0.501149 Ba\n0.179817 0.739304 0.998851 Ba\n0.399065 0.303698 0.810905 Zn\n0.899065 0.696302 0.689095 Zn\n0.100935 0.303698 0.310905 Zn\n0.600935 0.696302 0.189095 Zn\n0.612825 0.804786 0.812764 Cr\n0.387175 0.195214 0.187236 Cr\n0.887175 0.804786 0.312764 Cr\n0.112825 0.195214 0.687236 Cr\n0.443840 0.891555 0.122205 F\n0.049186 0.638829 0.370152 F\n0.706413 0.524324 0.751977 F\n0.293587 0.475676 0.248023 F\n0.457744 0.110766 0.366306 F\n0.808250 0.739267 0.497556 F\n0.775836 0.975928 0.752895 F\n0.957744 0.889234 0.133694 F\n0.450814 0.638829 0.870152 F\n0.206413 0.475676 0.748023 F\n0.056160 0.891555 0.622205 F\n0.556160 0.108445 0.877795 F\n0.275836 0.024072 0.747105 F\n0.957216 0.612033 0.875859 F\n0.542256 0.889234 0.633694 F\n0.042256 0.110766 0.866306 F\n0.224164 0.024072 0.247105 F\n0.943840 0.108445 0.377795 F\n0.457216 0.387967 0.624141 F\n0.950814 0.361171 0.629848 F\n0.042784 0.387967 0.124141 F\n0.724164 0.975928 0.252895 F\n0.542784 0.612033 0.375859 F\n0.308250 0.260733 0.002444 F\n0.191750 0.260733 0.502444 F\n0.691750 0.739267 0.997556 F\n0.549186 0.361171 0.129848 F\n0.793587 0.524324 0.251977 F\n",
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{
"id": "mp-1234281",
"created_at": "2022-09-04T14:39:05.533495Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-4.410763 4.719089 3.070494\n0.858115 5.758449 -3.230321\n-5.161013 -0.838061 -3.037371\nCa Mn O F\n1 6 5 7\ndirect\n0.650718 0.847699 0.359955 Ca\n0.842843 0.590459 0.757339 Mn\n0.672834 0.357577 0.331804 Mn\n0.320494 0.623555 0.746563 Mn\n0.159313 0.312477 0.322926 Mn\n0.496488 0.078677 0.954788 Mn\n0.993248 0.041935 0.943756 Mn\n0.611320 0.584754 0.592975 O\n0.971146 0.246072 0.187608 O\n0.708476 0.102689 0.093139 O\n0.021968 0.764080 0.832074 O\n0.355368 0.046190 0.246179 O\n0.653768 0.066428 0.642561 F\n0.331073 0.392537 0.984441 F\n0.303580 0.966240 0.826459 F\n0.353080 0.407473 0.459752 F\n0.651131 0.616665 0.087268 F\n0.002936 0.271959 0.680828 F\n0.983548 0.609616 0.387084 F\n",
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