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{
"id": "mp-559033",
"created_at": "2022-09-04T14:41:08.903505Z",
"structure_string": "V2 S4 N6 Cl4\n1.0\n5.796452 0.000000 0.000000\n-0.948940 7.323270 0.000000\n-1.247285 -0.876549 7.885991\nV S N Cl\n2 4 6 4\ndirect\n0.759953 0.853864 0.021745 V\n0.240047 0.146136 0.978255 V\n0.748793 0.637157 0.334405 S\n0.821258 0.127317 0.681987 S\n0.251207 0.362843 0.665595 S\n0.178742 0.872683 0.318013 S\n0.985424 0.265825 0.594928 N\n0.058009 0.922713 0.139431 N\n0.014576 0.734175 0.405072 N\n0.657461 0.705247 0.157508 N\n0.342539 0.294753 0.842492 N\n0.941991 0.077287 0.860569 N\n0.379481 0.885287 0.834856 Cl\n0.198073 0.352717 0.190702 Cl\n0.620519 0.114713 0.165144 Cl\n0.801927 0.647283 0.809298 Cl\n",
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},
{
"id": "mp-754737",
"created_at": "2022-09-04T14:41:08.904159Z",
"structure_string": "Li5 Nb2 V5 O12\n1.0\n5.241921 0.230678 -0.152631\n2.495714 4.615449 0.152631\n-0.716631 1.144220 10.110640\nLi Nb V O\n5 2 5 12\ndirect\n0.164785 0.679454 0.504817 Li\n0.318024 0.824707 0.992070 Li\n0.679454 0.164785 0.995183 Li\n0.824707 0.318024 0.507930 Li\n0.923087 0.923087 0.750000 Li\n0.251786 0.251786 0.750000 Nb\n0.743290 0.743290 0.250000 Nb\n0.997811 0.503781 0.993424 V\n0.503781 0.997811 0.506576 V\n0.431256 0.431256 0.250000 V\n0.581671 0.581671 0.750000 V\n0.078063 0.078063 0.250000 V\n0.974790 0.203042 0.869767 O\n0.203042 0.974790 0.630233 O\n0.122749 0.382001 0.368141 O\n0.382001 0.122749 0.131859 O\n0.291847 0.532602 0.869355 O\n0.532602 0.291847 0.630645 O\n0.457286 0.710380 0.382449 O\n0.710380 0.457286 0.117551 O\n0.614294 0.887551 0.868524 O\n0.887551 0.614294 0.631476 O\n0.790089 0.035653 0.375840 O\n0.035653 0.790089 0.124160 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.10130307918294346,
"volume": 236.91283812467682,
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"formula_full": "Li5 Nb2 V5 O12",
"formula_reduced": "Li5Nb2V5O12",
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"energy": -192.05453744,
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"spacegroup": 5
},
{
"id": "mp-1188383",
"created_at": "2022-09-04T14:41:08.911815Z",
"structure_string": "Cu5 As2 O12\n1.0\n5.733710 0.069486 -2.199563\n-2.185966 5.687048 -0.592555\n0.138394 -0.244604 7.074747\nCu As O\n5 2 12\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000191 0.674077 0.658805 Cu\n0.999809 0.325923 0.341195 Cu\n0.495343 0.669770 0.679840 Cu\n0.504657 0.330230 0.320160 Cu\n0.541788 0.819048 0.190891 As\n0.458212 0.180952 0.809109 As\n0.177364 0.305392 0.174808 O\n0.822636 0.694608 0.825192 O\n0.153653 0.009066 0.780361 O\n0.846347 0.990934 0.219639 O\n0.391144 0.996390 0.263237 O\n0.608856 0.003610 0.736763 O\n0.178469 0.644244 0.496050 O\n0.821531 0.355756 0.503950 O\n0.608434 0.664253 0.381994 O\n0.391566 0.335747 0.618006 O\n0.636913 0.341748 0.056288 O\n0.363087 0.658252 0.943712 O\n",
"nsites": 19,
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"elements": [
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],
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"density": 4.731334208490923,
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"volume": 231.48546725690406,
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"formula_full": "Cu5 As2 O12",
"formula_reduced": "Cu5(AsO6)2",
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"energy": -110.64546988,
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"updated_at": "2021-11-28T01:35:14.115000Z",
"spacegroup": 2
},
{
"id": "mp-1202909",
"created_at": "2022-09-04T14:41:08.913462Z",
"structure_string": "Zn3 I18 N12\n1.0\n-4.287242 -7.425720 0.000000\n-4.287242 7.425720 0.000000\n0.000000 0.000000 -16.154611\nZn I N\n3 18 12\ndirect\n0.722622 0.000000 0.500003 Zn\n0.000000 0.722622 0.833337 Zn\n0.277378 0.277378 0.166670 Zn\n0.410905 0.882958 0.343262 I\n0.117042 0.527948 0.676596 I\n0.472052 0.589095 0.009929 I\n0.589095 0.472052 0.323404 I\n0.527948 0.117042 0.656738 I\n0.882958 0.410905 0.990071 I\n0.109785 0.766479 0.453440 I\n0.233521 0.343306 0.786774 I\n0.656694 0.890215 0.120107 I\n0.890215 0.656694 0.213226 I\n0.343306 0.233521 0.546560 I\n0.766479 0.109785 0.879893 I\n0.139409 0.319568 0.427204 I\n0.680432 0.819841 0.760538 I\n0.180159 0.860591 0.093871 I\n0.860591 0.180159 0.239462 I\n0.819841 0.680432 0.572796 I\n0.319568 0.139409 0.906129 I\n0.818599 0.935348 0.398327 N\n0.064652 0.883251 0.731661 N\n0.116749 0.181401 0.064994 N\n0.181401 0.116749 0.268339 N\n0.883251 0.064652 0.601673 N\n0.935348 0.818599 0.935006 N\n0.703713 0.215043 0.459119 N\n0.784957 0.488669 0.792453 N\n0.511331 0.296287 0.125786 N\n0.296287 0.511331 0.207547 N\n0.488669 0.784957 0.540881 N\n0.215043 0.703713 0.874214 N\n",
"nsites": 33,
"nelements": 3,
"elements": [
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"I",
"N"
],
"chemical_system": "I-N-Zn",
"density": 4.275829833898087,
"density_atomic": 0.03208269713342746,
"volume": 1028.5918251435535,
"volume_molar": 18.77068107757511,
"formula_full": "Zn3 I18 N12",
"formula_reduced": "Zn(I3N2)2",
"formula_anonymous": "AB4C6",
"energy": -86.92083069,
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"spacegroup": 152
},
{
"id": "mp-1204057",
"created_at": "2022-09-04T14:41:08.915974Z",
"structure_string": "Si72 O144\n1.0\n-7.233917 -12.529512 0.000033\n-7.233851 12.529474 -0.000017\n0.000029 0.000051 -25.354052\nSi O\n72 144\ndirect\n0.666673 0.333325 0.062901 Si\n0.333349 0.666675 0.062901 Si\n0.333335 0.666675 0.937099 Si\n0.666660 0.333325 0.937099 Si\n0.468752 0.234374 0.135801 Si\n0.765627 0.531249 0.135801 Si\n0.765635 0.234367 0.135800 Si\n0.234377 0.765626 0.135801 Si\n0.234378 0.468751 0.135801 Si\n0.531268 0.765633 0.135800 Si\n0.531252 0.765628 0.864196 Si\n0.234373 0.468751 0.864199 Si\n0.234367 0.765632 0.864203 Si\n0.765624 0.234372 0.864196 Si\n0.765622 0.531249 0.864199 Si\n0.468735 0.234368 0.864203 Si\n0.390206 0.000000 0.160811 Si\n0.609797 0.609795 0.160811 Si\n0.000002 0.390205 0.160811 Si\n0.609797 1.000000 0.160812 Si\n0.390205 0.390204 0.160811 Si\n0.000001 0.609796 0.160811 Si\n0.609794 1.000000 0.839188 Si\n0.390202 0.390204 0.839189 Si\n-0.000001 0.609796 0.839189 Si\n0.390202 0.000000 0.839189 Si\n0.609795 0.609795 0.839188 Si\n0.000000 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},
{
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"structure_string": "Fe2 Ge1\n1.0\n2.081817 -3.605813 0.000000\n2.081817 3.605813 0.000000\n0.000000 0.000000 2.626466\nFe Ge\n2 1\ndirect\n0.333333 0.666667 0.500000 Fe\n0.666667 0.333333 0.500000 Fe\n0.000000 0.000000 0.000000 Ge\n",
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