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"results": [
{
"id": "mp-1195804",
"created_at": "2022-09-04T14:45:37.535950Z",
"structure_string": "H20 Ir2 C4 Cl6 O6\n1.0\n7.138899 0.020857 1.900730\n-0.437791 7.201017 2.188962\n0.079412 0.011131 8.923222\nH Ir C Cl O\n20 2 4 6 6\ndirect\n0.001867 0.375111 0.253905 H\n0.998133 0.624889 0.746095 H\n0.660480 0.253905 0.297441 H\n0.339520 0.746095 0.702559 H\n0.745992 0.380959 0.469688 H\n0.254008 0.619041 0.530312 H\n0.812838 0.175487 0.495402 H\n0.187162 0.824513 0.504598 H\n0.070376 0.666410 0.278761 H\n0.929624 0.333590 0.721239 H\n0.174058 0.737145 0.062461 H\n0.825942 0.262855 0.937539 H\n0.926810 0.673222 0.141944 H\n0.073190 0.326778 0.858056 H\n0.541153 0.941872 0.324168 H\n0.458847 0.058128 0.675832 H\n0.612838 0.015790 0.105893 H\n0.387162 0.984210 0.894107 H\n0.784933 0.007578 0.217954 H\n0.215067 0.992422 0.782046 H\n0.359931 0.346624 0.188169 Ir\n0.640069 0.653376 0.811831 Ir\n0.066293 0.647092 0.162710 C\n0.933707 0.352908 0.837290 C\n0.638711 0.034831 0.215798 C\n0.361289 0.965169 0.784202 C\n0.185945 0.060675 0.264099 Cl\n0.814055 0.939325 0.735901 Cl\n0.281422 0.351780 0.459056 Cl\n0.718578 0.648220 0.540944 Cl\n0.542858 0.635204 0.094357 Cl\n0.457142 0.364796 0.905643 Cl\n0.103653 0.456212 0.162618 O\n0.896347 0.543788 0.837382 O\n0.613302 0.228425 0.208763 O\n0.386698 0.771575 0.791237 O\n0.791826 0.287516 0.412118 O\n0.208174 0.712484 0.587882 O\n",
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"volume": 457.534017810964,
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"formula_full": "H20 Ir2 C4 Cl6 O6",
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"spacegroup": 2
},
{
"id": "mp-777681",
"created_at": "2022-09-04T14:44:25.767415Z",
"structure_string": "Li6 V2 F12\n1.0\n2.577097 -4.463664 0.000000\n2.577097 4.463664 0.000000\n0.000000 0.000000 9.704227\nLi V F\n6 2 12\ndirect\n0.333333 0.666667 0.947046 Li\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.552954 Li\n0.666667 0.333333 0.052954 Li\n0.666667 0.333333 0.447046 Li\n0.333333 0.666667 0.250000 V\n0.666667 0.333333 0.750000 V\n0.027786 0.672494 0.369106 F\n0.327506 0.972214 0.130894 F\n0.027786 0.355293 0.130894 F\n0.327506 0.355293 0.369106 F\n0.644707 0.972214 0.369106 F\n0.355293 0.327506 0.869106 F\n0.644707 0.672494 0.130894 F\n0.355293 0.027786 0.630894 F\n0.672494 0.644707 0.630894 F\n0.972214 0.644707 0.869106 F\n0.672494 0.027786 0.869106 F\n0.972214 0.327506 0.630894 F\n",
"nsites": 20,
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"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.7631611426903473,
"density_atomic": 0.08958118267477999,
"volume": 223.2611738629194,
"volume_molar": 6.722551076226668,
"formula_full": "Li6 V2 F12",
"formula_reduced": "Li3VF6",
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"energy": -116.12417347000002,
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"updated_at": "2021-11-28T01:36:37.228000Z",
"spacegroup": 163
},
{
"id": "mp-766510",
"created_at": "2022-09-04T14:40:19.078057Z",
"structure_string": "Li12 Mn1 Fe3 P4 C4 O28\n1.0\n6.513635 0.000000 0.000000\n0.000000 8.535956 0.000000\n0.000000 0.839274 10.005435\nLi Mn Fe P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.907969 0.620358 Li\n0.000000 0.909524 0.120673 Li\n0.225306 0.725567 0.875689 Li\n0.774694 0.725567 0.875689 Li\n0.226136 0.726367 0.376550 Li\n0.773864 0.726367 0.376550 Li\n0.724212 0.274566 0.623556 Li\n0.275788 0.274566 0.623556 Li\n0.724657 0.274012 0.123058 Li\n0.275343 0.274012 0.123058 Li\n0.500000 0.091746 0.879730 Li\n0.500000 0.092966 0.380213 Li\n0.000000 0.340593 0.389019 Mn\n0.500000 0.665344 0.605778 Fe\n0.500000 0.664681 0.106342 Fe\n0.000000 0.333999 0.894483 Fe\n0.000000 0.586998 0.641650 P\n0.000000 0.589662 0.139668 P\n0.500000 0.412208 0.859266 P\n0.500000 0.411179 0.360013 P\n0.500000 0.965659 0.648834 C\n0.500000 0.965884 0.148566 C\n0.000000 0.034732 0.851327 C\n0.000000 0.032736 0.351751 C\n0.500000 0.928738 0.526242 O\n0.000000 0.888665 0.822000 O\n0.500000 0.929111 0.026003 O\n0.500000 0.852762 0.745319 O\n0.000000 0.886586 0.322180 O\n0.500000 0.852821 0.245010 O\n0.186658 0.688546 0.588017 O\n0.813342 0.688546 0.588017 O\n0.187042 0.689853 0.086035 O\n0.812958 0.689853 0.086035 O\n0.500000 0.578264 0.909611 O\n0.000000 0.571957 0.797852 O\n0.500000 0.578226 0.409391 O\n0.000000 0.576398 0.295686 O\n0.500000 0.428213 0.703160 O\n0.000000 0.420916 0.592017 O\n0.500000 0.428096 0.203478 O\n0.000000 0.421714 0.092971 O\n0.313273 0.310830 0.912550 O\n0.686727 0.310830 0.912550 O\n0.684808 0.309399 0.413494 O\n0.315192 0.309399 0.413494 O\n0.000000 0.147059 0.754881 O\n0.500000 0.111019 0.678227 O\n0.000000 0.144203 0.254610 O\n0.000000 0.071307 0.973694 O\n0.500000 0.111223 0.177945 O\n0.000000 0.068564 0.474154 O\n",
"nsites": 52,
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"elements": [
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"Mn",
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"P",
"C",
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"chemical_system": "C-Fe-Li-Mn-O-P",
"density": 2.7631297273819437,
"density_atomic": 0.09347420545439858,
"volume": 556.3032041536659,
"volume_molar": 6.442569616639218,
"formula_full": "Li12 Mn1 Fe3 P4 C4 O28",
"formula_reduced": "Li12MnFe3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -377.41137097,
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"updated_at": "2021-11-28T01:34:53.769000Z",
"spacegroup": 6
},
{
"id": "mp-1205346",
"created_at": "2022-09-04T14:45:21.563747Z",
"structure_string": "Ca4 Si12\n1.0\n-3.629885 3.629885 5.670927\n3.629885 -3.629885 5.670927\n3.629885 3.629885 -5.670927\nCa Si\n4 12\ndirect\n0.826900 0.826900 0.000000 Ca\n0.173100 0.173100 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.335464 0.000000 0.335464 Si\n0.664536 0.000000 0.664536 Si\n0.000000 0.664536 0.664536 Si\n0.000000 0.335464 0.335464 Si\n0.209948 0.209948 0.629101 Si\n0.580847 0.580847 0.370899 Si\n0.209948 0.580847 0.000000 Si\n0.580847 0.209948 0.000000 Si\n0.790052 0.790052 0.370899 Si\n0.419153 0.419153 0.629101 Si\n0.790052 0.419153 0.000000 Si\n0.419153 0.790052 0.000000 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ca-Si",
"density": 2.763127724915327,
"density_atomic": 0.05353282991623103,
"volume": 298.88201361738277,
"volume_molar": 11.249434728975723,
"formula_full": "Ca4 Si12",
"formula_reduced": "CaSi3",
"formula_anonymous": "AB3",
"energy": -75.14349666,
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"updated_at": "2021-11-28T01:37:06.177000Z",
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},
{
"id": "mp-560829",
"created_at": "2022-09-04T14:46:27.402900Z",
"structure_string": "Na16 Be8 Si8 O32\n1.0\n4.987935 0.000000 0.000000\n0.000000 9.972747 0.000000\n0.000000 0.000000 14.214887\nNa Be Si O\n16 8 8 32\ndirect\n0.008673 0.007039 0.041973 Na\n0.978846 0.779871 0.213833 Na\n0.509670 0.492044 0.927140 Na\n0.490330 0.507956 0.427140 Na\n0.978846 0.720129 0.713833 Na\n0.008673 0.492961 0.541973 Na\n0.509670 0.007956 0.427140 Na\n0.490330 0.992044 0.927140 Na\n0.471826 0.764792 0.336472 Na\n0.021154 0.279871 0.213833 Na\n0.021154 0.220129 0.713833 Na\n0.471826 0.735208 0.836472 Na\n0.528174 0.264792 0.336472 Na\n0.528174 0.235208 0.836472 Na\n0.991327 0.992961 0.541973 Na\n0.991327 0.507039 0.041973 Na\n0.989506 0.766120 0.425954 Be\n0.010494 0.266120 0.425954 Be\n0.043817 0.016011 0.317270 Be\n0.956183 0.983989 0.817270 Be\n0.043817 0.483989 0.817270 Be\n0.010494 0.233880 0.925954 Be\n0.989506 0.733880 0.925954 Be\n0.956183 0.516011 0.317270 Be\n0.523809 0.487977 0.691636 Si\n0.508722 0.263368 0.059627 Si\n0.476191 0.512023 0.191636 Si\n0.523809 0.012023 0.191636 Si\n0.476191 0.987977 0.691636 Si\n0.491278 0.763368 0.059627 Si\n0.491278 0.736632 0.559627 Si\n0.508722 0.236632 0.559627 Si\n0.292640 0.488465 0.283530 O\n0.277449 0.313288 0.501307 O\n0.707360 0.988465 0.283530 O\n0.115556 0.336914 0.849756 O\n0.876551 0.400384 0.389276 O\n0.629138 0.902776 0.107596 O\n0.707360 0.511535 0.783530 O\n0.205288 0.508786 0.704819 O\n0.370862 0.402776 0.107596 O\n0.123449 0.599616 0.889276 O\n0.884444 0.836914 0.849756 O\n0.277449 0.186712 0.001307 O\n0.722551 0.813288 0.501307 O\n0.604848 0.333473 0.650785 O\n0.722551 0.686712 0.001307 O\n0.794712 0.491214 0.204819 O\n0.604848 0.166527 0.150785 O\n0.123449 0.900384 0.389276 O\n0.115556 0.163086 0.349756 O\n0.395152 0.833473 0.650785 O\n0.395152 0.666527 0.150785 O\n0.794712 0.008786 0.704819 O\n0.629138 0.597224 0.607596 O\n0.235335 0.812431 0.999026 O\n0.884444 0.663086 0.349756 O\n0.292640 0.011535 0.783530 O\n0.370862 0.097224 0.607596 O\n0.235335 0.687569 0.499026 O\n0.205288 0.991214 0.204819 O\n0.764665 0.312431 0.999026 O\n0.764665 0.187569 0.499026 O\n0.876551 0.099616 0.889276 O\n",
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"volume": 707.0970062670705,
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"formula_full": "Na16 Be8 Si8 O32",
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"spacegroup": 29
},
{
"id": "mp-1105709",
"created_at": "2022-09-04T14:43:13.395250Z",
"structure_string": "Cs3 V1 Cl6 O4\n1.0\n-3.014598 4.032427 8.977495\n3.014598 -4.032427 8.977495\n3.014598 4.032427 -8.977495\nCs V Cl O\n3 1 6 4\ndirect\n0.500000 0.000000 0.500000 Cs\n0.690223 0.690223 0.000000 Cs\n0.309777 0.309777 0.000000 Cs\n0.000000 0.500000 0.500000 V\n0.595240 0.846250 0.748991 Cl\n0.902741 0.153750 0.748991 Cl\n0.097259 0.846250 0.251009 Cl\n0.404760 0.153750 0.251009 Cl\n0.297804 0.500000 0.797804 Cl\n0.702196 0.500000 0.202196 Cl\n0.070001 0.791330 0.721329 O\n0.929999 0.208670 0.278671 O\n0.070001 0.348671 0.278671 O\n0.929999 0.651328 0.721329 O\n",
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"elements": [
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],
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"density": 2.7631087532597913,
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"volume": 436.5269730002874,
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"formula_full": "Cs3 V1 Cl6 O4",
"formula_reduced": "Cs3V(Cl3O2)2",
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"energy": -55.78914974,
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{
"id": "mp-26567",
"created_at": "2022-09-04T14:43:38.655962Z",
"structure_string": "Li2 Co6 P12 O40\n1.0\n5.088886 -6.649084 0.000000\n5.088886 6.649084 0.000000\n0.000000 0.000000 12.247489\nLi Co P O\n2 6 12 40\ndirect\n0.411225 0.411225 0.750000 Li\n0.588775 0.588775 0.250000 Li\n0.876491 0.876491 0.250000 Co\n0.239782 0.760218 0.000000 Co\n0.302659 0.697341 0.500000 Co\n0.697341 0.302659 0.000000 Co\n0.760218 0.239782 0.500000 Co\n0.123509 0.123509 0.750000 Co\n0.263145 0.846137 0.263169 P\n0.846137 0.263145 0.236831 P\n0.819270 0.700415 0.030170 P\n0.153863 0.736855 0.736831 P\n0.700415 0.819270 0.469830 P\n0.629646 0.911512 0.934396 P\n0.370354 0.088488 0.434396 P\n0.088488 0.370354 0.065604 P\n0.299585 0.180730 0.969830 P\n0.911512 0.629646 0.565604 P\n0.736855 0.153863 0.763169 P\n0.180730 0.299585 0.530170 P\n0.790224 0.840885 0.946227 O\n0.969160 0.644225 0.691688 O\n0.739994 0.727588 0.142336 O\n0.727588 0.739994 0.357664 O\n0.644225 0.969160 0.808312 O\n0.840885 0.790224 0.553773 O\n0.209776 0.159115 0.446227 O\n0.159115 0.209776 0.053773 O\n0.030840 0.355775 0.191688 O\n0.355775 0.030840 0.308312 O\n0.272412 0.260006 0.857664 O\n0.260006 0.272412 0.642336 O\n0.656702 0.059773 0.008714 O\n0.279379 0.679886 0.667273 O\n0.003296 0.732420 0.045061 O\n0.732420 0.003296 0.454939 O\n0.275214 0.461676 0.479364 O\n0.461676 0.275214 0.020636 O\n0.227446 0.524510 0.051828 O\n0.524510 0.227446 0.448172 O\n0.683812 0.155232 0.644977 O\n0.155232 0.683812 0.855023 O\n0.834716 0.076151 0.224239 O\n0.076151 0.834716 0.275761 O\n0.940227 0.343298 0.991286 O\n0.679886 0.279379 0.832727 O\n0.720621 0.320114 0.167273 O\n0.320114 0.720621 0.332727 O\n0.165284 0.923849 0.724239 O\n0.923849 0.165284 0.775761 O\n0.316188 0.844768 0.144977 O\n0.844768 0.316188 0.355023 O\n0.772554 0.475490 0.551828 O\n0.475490 0.772554 0.948172 O\n0.724786 0.538324 0.979364 O\n0.538324 0.724786 0.520636 O\n0.996704 0.267580 0.545061 O\n0.267580 0.996704 0.954939 O\n0.343298 0.940227 0.508714 O\n0.059773 0.656702 0.491286 O\n",
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"elements": [
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"formula_full": "Li2 Co6 P12 O40",
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{
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