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{
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"results": [
{
"id": "mp-684066",
"created_at": "2022-09-04T14:43:07.087263Z",
"structure_string": "Li4 Ti2 P10 O30\n1.0\n9.621627 0.000000 0.000000\n0.000000 5.333080 0.000000\n0.000000 4.341531 12.598783\nLi Ti P O\n4 2 10 30\ndirect\n0.603081 0.934708 0.937927 Li\n0.410569 0.055752 0.072167 Li\n0.396919 0.934708 0.437927 Li\n0.589431 0.055752 0.572167 Li\n0.995302 0.009834 0.995268 Ti\n0.004698 0.009834 0.495268 Ti\n0.477264 0.515786 0.862054 P\n0.987216 0.017559 0.245266 P\n0.012784 0.017559 0.745266 P\n0.823297 0.602059 0.406219 P\n0.184496 0.414594 0.586385 P\n0.522736 0.515786 0.362054 P\n0.520028 0.471589 0.143563 P\n0.176703 0.602059 0.906219 P\n0.479972 0.471589 0.643563 P\n0.815504 0.414594 0.086385 P\n0.139724 0.273478 0.509469 O\n0.881170 0.767994 0.289351 O\n0.420638 0.489236 0.753006 O\n0.938385 0.984229 0.650860 O\n0.343052 0.340739 0.607578 O\n0.661635 0.650765 0.394127 O\n0.142349 0.312360 0.932830 O\n0.061615 0.984229 0.150860 O\n0.839840 0.709406 0.052657 O\n0.506075 0.237777 0.436668 O\n0.408714 0.711442 0.349330 O\n0.591286 0.711442 0.849330 O\n0.885298 0.273575 0.201334 O\n0.504436 0.749236 0.069213 O\n0.495564 0.749236 0.569213 O\n0.128116 0.737973 0.983922 O\n0.160160 0.709406 0.552657 O\n0.857651 0.312360 0.432830 O\n0.405675 0.275469 0.157536 O\n0.933283 0.049041 0.837670 O\n0.338365 0.650765 0.894127 O\n0.066717 0.049041 0.337670 O\n0.860276 0.273478 0.009469 O\n0.493925 0.237777 0.936668 O\n0.656948 0.340739 0.107578 O\n0.594325 0.275469 0.657536 O\n0.114702 0.273575 0.701334 O\n0.579362 0.489236 0.253006 O\n0.118830 0.767994 0.789351 O\n0.871884 0.737973 0.483922 O\n",
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"elements": [
"Li",
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"P",
"O"
],
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"formula_full": "Li4 Ti2 P10 O30",
"formula_reduced": "Li2Ti(PO3)5",
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"updated_at": "2021-11-28T01:36:01.312000Z",
"spacegroup": 7
},
{
"id": "mp-775226",
"created_at": "2022-09-04T14:47:06.304136Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n9.047866 0.000000 0.000000\n0.000000 5.323131 0.000000\n0.000000 0.354152 10.356518\nLi Mn B O\n4 8 8 24\ndirect\n0.997049 0.133838 0.916840 Li\n0.518253 0.370118 0.666663 Li\n0.481747 0.370118 0.166663 Li\n0.002951 0.133838 0.416840 Li\n0.805388 0.649420 0.874404 Mn\n0.852041 0.347598 0.623978 Mn\n0.697014 0.857745 0.131635 Mn\n0.654207 0.154437 0.387701 Mn\n0.302986 0.857745 0.631635 Mn\n0.345793 0.154437 0.887701 Mn\n0.194612 0.649420 0.374404 Mn\n0.147959 0.347598 0.123978 Mn\n0.851632 0.658671 0.370786 B\n0.648831 0.846198 0.636998 B\n0.812350 0.320770 0.118228 B\n0.686846 0.175960 0.873404 B\n0.351169 0.846198 0.136998 B\n0.148368 0.658671 0.870786 B\n0.313154 0.175960 0.373404 B\n0.187650 0.320770 0.618228 B\n0.981479 0.782284 0.382140 O\n0.771869 0.710258 0.689967 O\n0.802029 0.568169 0.068553 O\n0.939213 0.190814 0.110369 O\n0.833513 0.408840 0.415020 O\n0.698682 0.939250 0.935714 O\n0.727781 0.789153 0.316932 O\n0.822492 0.292453 0.838051 O\n0.517696 0.727604 0.627601 O\n0.680499 0.213588 0.166010 O\n0.670837 0.095338 0.593378 O\n0.482304 0.727604 0.127601 O\n0.556682 0.288169 0.851584 O\n0.301318 0.939250 0.435714 O\n0.272219 0.789153 0.816932 O\n0.443318 0.288169 0.351584 O\n0.228131 0.710258 0.189967 O\n0.319501 0.213588 0.666010 O\n0.329163 0.095338 0.093378 O\n0.197971 0.568169 0.568553 O\n0.018521 0.782284 0.882140 O\n0.166487 0.408840 0.915020 O\n0.177508 0.292453 0.338051 O\n0.060787 0.190814 0.610369 O\n",
"nsites": 44,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1218020991457243,
"density_atomic": 0.08821157939720418,
"volume": 498.8007277579088,
"volume_molar": 6.826927713064923,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.96659359,
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"updated_at": "2021-11-28T01:37:55.757000Z",
"spacegroup": 7
},
{
"id": "mp-559788",
"created_at": "2022-09-04T14:44:54.603030Z",
"structure_string": "Rh8 C16 Cl8 O16\n1.0\n-7.978049 7.978049 4.532404\n7.978049 -7.978049 4.532404\n7.978049 7.978049 -4.532404\nRh C Cl O\n8 16 8 16\ndirect\n0.640129 0.238870 0.938903 Rh\n0.761130 0.700034 0.401259 Rh\n0.488870 0.390129 0.438903 Rh\n0.298775 0.359871 0.598741 Rh\n0.609871 0.048775 0.098741 Rh\n0.299966 0.701225 0.061097 Rh\n0.950034 0.511130 0.901259 Rh\n0.951225 0.049966 0.561097 Rh\n0.981857 0.512850 0.756183 C\n0.774326 0.018143 0.530993 C\n0.762850 0.731857 0.256183 C\n0.290990 0.507004 0.615135 C\n0.493333 0.237150 0.969007 C\n0.324144 0.709010 0.216014 C\n0.475674 0.506667 0.743817 C\n0.358131 0.242996 0.283986 C\n0.492996 0.108131 0.783986 C\n0.757004 0.040990 0.115135 C\n0.268143 0.524326 0.030993 C\n0.756667 0.225674 0.243817 C\n0.959010 0.074144 0.716014 C\n0.891869 0.675856 0.384865 C\n0.925856 0.641869 0.884865 C\n0.487150 0.243333 0.469007 C\n0.900331 0.508117 0.088649 Cl\n0.758117 0.650331 0.588649 Cl\n0.188318 0.099669 0.607785 Cl\n0.061682 0.169467 0.411351 Cl\n0.491883 0.580533 0.392215 Cl\n0.419467 0.811682 0.911351 Cl\n0.349669 0.938318 0.107785 Cl\n0.830533 0.241883 0.892215 Cl\n0.309085 0.174622 0.183205 O\n0.375881 0.741417 0.316795 O\n0.997109 0.516389 0.664427 O\n0.851962 0.332681 0.335573 O\n0.940915 0.624119 0.365537 O\n0.667319 0.002891 0.519280 O\n0.258583 0.575378 0.634463 O\n0.874119 0.690915 0.865537 O\n0.398038 0.233611 0.980720 O\n0.483611 0.148038 0.480720 O\n0.424622 0.059085 0.683205 O\n0.766389 0.747109 0.164427 O\n0.825378 0.008583 0.134463 O\n0.252891 0.417319 0.019280 O\n0.582681 0.601962 0.835573 O\n0.991417 0.125881 0.816795 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rh",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Rh",
"density": 2.2377200517507125,
"density_atomic": 0.04159673401799964,
"volume": 1153.9367484771653,
"volume_molar": 14.477436515554594,
"formula_full": "Rh8 C16 Cl8 O16",
"formula_reduced": "RhC2ClO2",
"formula_anonymous": "ABC2D2",
"energy": -346.03999559,
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"updated_at": "2021-11-28T01:36:45.386000Z",
"spacegroup": 122
},
{
"id": "mp-1215019",
"created_at": "2022-09-04T14:47:06.228930Z",
"structure_string": "Ca30 Al6 Cu57\n1.0\n7.380422 -12.783266 0.000000\n7.380422 12.783266 0.000000\n0.000000 0.000000 9.059524\nCa Al Cu\n30 6 57\ndirect\n0.000000 0.000000 0.218335 Ca\n0.000000 0.000000 0.781665 Ca\n0.379259 0.000000 0.000000 Ca\n0.620741 0.000000 0.000000 Ca\n0.000000 0.379259 0.000000 Ca\n0.000000 0.620741 0.000000 Ca\n0.620741 0.620741 0.000000 Ca\n0.379259 0.379259 0.000000 Ca\n0.207885 0.415770 0.208202 Ca\n0.792115 0.584230 0.791798 Ca\n0.584230 0.792115 0.208202 Ca\n0.792115 0.584230 0.208202 Ca\n0.415770 0.207885 0.791798 Ca\n0.207885 0.415770 0.791798 Ca\n0.207885 0.792115 0.208202 Ca\n0.415770 0.207885 0.208202 Ca\n0.792115 0.207885 0.791798 Ca\n0.584230 0.792115 0.791798 Ca\n0.792115 0.207885 0.208202 Ca\n0.207885 0.792115 0.791798 Ca\n0.333333 0.666667 0.314897 Ca\n0.666667 0.333333 0.685103 Ca\n0.666667 0.333333 0.314897 Ca\n0.333333 0.666667 0.685103 Ca\n0.132422 0.264843 0.500000 Ca\n0.867578 0.735157 0.500000 Ca\n0.735157 0.867578 0.500000 Ca\n0.264843 0.132422 0.500000 Ca\n0.132422 0.867578 0.500000 Ca\n0.867578 0.132422 0.500000 Ca\n0.603635 0.207271 0.000000 Al\n0.396365 0.792729 0.000000 Al\n0.792729 0.396365 0.000000 Al\n0.207271 0.603635 0.000000 Al\n0.603635 0.396365 0.000000 Al\n0.396365 0.603635 0.000000 Al\n0.162146 0.490733 0.500000 Cu\n0.837854 0.509267 0.500000 Cu\n0.509267 0.671412 0.500000 Cu\n0.490733 0.162146 0.500000 Cu\n0.490733 0.328588 0.500000 Cu\n0.509267 0.837854 0.500000 Cu\n0.328588 0.837854 0.500000 Cu\n0.671412 0.509267 0.500000 Cu\n0.671412 0.162146 0.500000 Cu\n0.328588 0.490733 0.500000 Cu\n0.837854 0.328588 0.500000 Cu\n0.162146 0.671412 0.500000 Cu\n0.106463 0.212926 0.000000 Cu\n0.893537 0.787074 0.000000 Cu\n0.787074 0.893537 0.000000 Cu\n0.212926 0.106463 0.000000 Cu\n0.106463 0.893537 0.000000 Cu\n0.893537 0.106463 0.000000 Cu\n0.550770 0.101539 0.251743 Cu\n0.449230 0.898461 0.748257 Cu\n0.898461 0.449230 0.251743 Cu\n0.449230 0.898461 0.251743 Cu\n0.101539 0.550770 0.748257 Cu\n0.550770 0.101539 0.748257 Cu\n0.550770 0.449230 0.251743 Cu\n0.101539 0.550770 0.251743 Cu\n0.449230 0.550770 0.748257 Cu\n0.898461 0.449230 0.748257 Cu\n0.449230 0.550770 0.251743 Cu\n0.550770 0.449230 0.748257 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.209476 0.000000 0.216059 Cu\n0.790524 0.000000 0.783941 Cu\n0.000000 0.209476 0.216059 Cu\n0.790524 0.000000 0.216059 Cu\n0.000000 0.209476 0.783941 Cu\n0.000000 0.790524 0.783941 Cu\n0.209476 0.000000 0.783941 Cu\n0.000000 0.790524 0.216059 Cu\n0.790524 0.790524 0.216059 Cu\n0.209476 0.209476 0.783941 Cu\n0.209476 0.209476 0.216059 Cu\n0.790524 0.790524 0.783941 Cu\n0.355659 0.000000 0.352065 Cu\n0.644341 0.000000 0.647935 Cu\n0.000000 0.355659 0.352065 Cu\n0.644341 0.000000 0.352065 Cu\n0.000000 0.355659 0.647935 Cu\n0.000000 0.644341 0.647935 Cu\n0.355659 0.000000 0.647935 Cu\n0.000000 0.644341 0.352065 Cu\n0.644341 0.644341 0.352065 Cu\n0.355659 0.355659 0.647935 Cu\n0.355659 0.355659 0.352065 Cu\n0.644341 0.644341 0.647935 Cu\n",
"nsites": 93,
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"elements": [
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],
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"volume": 1709.4578475481935,
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"formula_full": "Ca30 Al6 Cu57",
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"energy": -330.14438006,
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"spacegroup": 191
},
{
"id": "mp-698430",
"created_at": "2022-09-04T14:40:03.422127Z",
"structure_string": "Mn4 H36 C4 N4 Cl12 O8\n1.0\n9.076601 0.000000 0.000000\n0.000000 7.800704 0.000000\n0.000000 0.386233 11.666764\nMn H C N Cl O\n4 36 4 4 12 8\ndirect\n0.499656 0.960283 0.750383 Mn\n0.999656 0.039717 0.749617 Mn\n0.500344 0.039717 0.249617 Mn\n0.000344 0.960283 0.250383 Mn\n0.625997 0.539000 0.742327 H\n0.125997 0.461000 0.757673 H\n0.374003 0.461000 0.257673 H\n0.874003 0.539000 0.242327 H\n0.568669 0.401584 0.849378 H\n0.068669 0.598416 0.650622 H\n0.431331 0.598416 0.150622 H\n0.931331 0.401584 0.349378 H\n0.698531 0.340305 0.761639 H\n0.198531 0.659695 0.738361 H\n0.301469 0.659695 0.238361 H\n0.801469 0.340305 0.261639 H\n0.321224 0.193383 0.868820 H\n0.821224 0.806617 0.631180 H\n0.678776 0.806617 0.131180 H\n0.178776 0.193383 0.368820 H\n0.462520 0.165465 0.945674 H\n0.962520 0.834535 0.554326 H\n0.537480 0.834535 0.054326 H\n0.037480 0.165465 0.445674 H\n0.505031 0.194418 0.557468 H\n0.005031 0.805582 0.942532 H\n0.494969 0.805582 0.442532 H\n0.994969 0.194418 0.057468 H\n0.669779 0.175491 0.599645 H\n0.169779 0.824509 0.900355 H\n0.330221 0.824509 0.400355 H\n0.830221 0.175491 0.099645 H\n0.851292 0.603292 0.837233 H\n0.351292 0.396708 0.662767 H\n0.148708 0.396708 0.162767 H\n0.648708 0.603292 0.337233 H\n0.793357 0.447948 0.958614 H\n0.293357 0.552052 0.541386 H\n0.206643 0.552052 0.041386 H\n0.706643 0.447948 0.458614 H\n0.772427 0.516086 0.877910 C\n0.272427 0.483914 0.622090 C\n0.227573 0.483914 0.122090 C\n0.727573 0.516086 0.377910 C\n0.660329 0.446475 0.804534 N\n0.160329 0.553525 0.695466 N\n0.339671 0.553525 0.195466 N\n0.839671 0.446475 0.304534 N\n0.411574 0.736662 0.891524 Cl\n0.911574 0.263338 0.608476 Cl\n0.588426 0.263338 0.108476 Cl\n0.088426 0.736662 0.391524 Cl\n0.596797 0.738149 0.616095 Cl\n0.096797 0.261851 0.883905 Cl\n0.403203 0.261851 0.383905 Cl\n0.903203 0.738149 0.116095 Cl\n0.749120 0.014552 0.844469 Cl\n0.249120 0.985448 0.655531 Cl\n0.250880 0.985448 0.155531 Cl\n0.750880 0.014552 0.344469 Cl\n0.429224 0.176106 0.864738 O\n0.929224 0.823894 0.635262 O\n0.570776 0.823894 0.135262 O\n0.070776 0.176106 0.364738 O\n0.566490 0.176600 0.626592 O\n0.066490 0.823400 0.873408 O\n0.433510 0.823400 0.373408 O\n0.933510 0.176600 0.126592 O\n",
"nsites": 68,
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"formula_full": "Mn4 H36 C4 N4 Cl12 O8",
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"energy": -351.12680033000004,
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},
{
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"structure_string": "Be12 Cd8 N8 F48\n1.0\n10.655964 0.000000 0.000000\n0.000000 10.655964 0.000000\n0.000000 0.000000 10.655964\nBe Cd N F\n12 8 8 48\ndirect\n0.017637 0.216066 0.375341 Be\n0.482363 0.783934 0.875341 Be\n0.982363 0.716066 0.124659 Be\n0.375341 0.017637 0.216066 Be\n0.517637 0.283934 0.624659 Be\n0.875341 0.482363 0.783934 Be\n0.124659 0.982363 0.716066 Be\n0.624659 0.517637 0.283934 Be\n0.216066 0.375341 0.017637 Be\n0.716066 0.124659 0.982363 Be\n0.283934 0.624659 0.517637 Be\n0.783934 0.875341 0.482363 Be\n0.335050 0.335050 0.335050 Cd\n0.164950 0.664950 0.835050 Cd\n0.664950 0.835050 0.164950 Cd\n0.835050 0.164950 0.664950 Cd\n0.598758 0.598758 0.598758 Cd\n0.901242 0.401242 0.098758 Cd\n0.401242 0.098758 0.901242 Cd\n0.098758 0.901242 0.401242 Cd\n0.048518 0.048518 0.048518 N\n0.451482 0.951482 0.548518 N\n0.951482 0.548518 0.451482 N\n0.548518 0.451482 0.951482 N\n0.816656 0.816656 0.816656 N\n0.683344 0.183344 0.316656 N\n0.183344 0.316656 0.683344 N\n0.316656 0.683344 0.183344 N\n0.009811 0.076730 0.329782 F\n0.490189 0.923270 0.829782 F\n0.990189 0.576730 0.170218 F\n0.329782 0.009811 0.076730 F\n0.509811 0.423270 0.670218 F\n0.829782 0.490189 0.923270 F\n0.170218 0.990189 0.576730 F\n0.670218 0.509811 0.423270 F\n0.076730 0.329782 0.009811 F\n0.576730 0.170218 0.990189 F\n0.423270 0.670218 0.509811 F\n0.923270 0.829782 0.490189 F\n0.266055 0.500798 0.442114 F\n0.233945 0.499202 0.942114 F\n0.733945 0.000798 0.057886 F\n0.442114 0.266055 0.500798 F\n0.766055 0.999202 0.557886 F\n0.942114 0.233945 0.499202 F\n0.057886 0.733945 0.000798 F\n0.557886 0.766055 0.999202 F\n0.500798 0.442114 0.266055 F\n0.000798 0.057886 0.733945 F\n0.999202 0.557886 0.766055 F\n0.499202 0.942114 0.233945 F\n0.041808 0.803093 0.224946 F\n0.458192 0.196907 0.724946 F\n0.958192 0.303093 0.275054 F\n0.224946 0.041808 0.803093 F\n0.541808 0.696907 0.775054 F\n0.724946 0.458192 0.196907 F\n0.275054 0.958192 0.303093 F\n0.775054 0.541808 0.696907 F\n0.803093 0.224946 0.041808 F\n0.303093 0.275054 0.958192 F\n0.696907 0.775054 0.541808 F\n0.196907 0.724946 0.458192 F\n0.156489 0.252451 0.402947 F\n0.343511 0.747549 0.902947 F\n0.843511 0.752451 0.097053 F\n0.402947 0.156489 0.252451 F\n0.656489 0.247549 0.597053 F\n0.902947 0.343511 0.747549 F\n0.097053 0.843511 0.752451 F\n0.597053 0.656489 0.247549 F\n0.252451 0.402947 0.156489 F\n0.752451 0.097053 0.843511 F\n0.247549 0.597053 0.656489 F\n0.747549 0.902947 0.343511 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"Cd",
"N",
"F"
],
"chemical_system": "Be-Cd-F-N",
"density": 2.787845442134819,
"density_atomic": 0.06281094947833098,
"volume": 1209.9801170211429,
"volume_molar": 9.58772444934552,
"formula_full": "Be12 Cd8 N8 F48",
"formula_reduced": "Be3Cd2(NF6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -352.35160948,
"energy_per_atom": -4.636205387894736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.17560948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.6055048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.539000Z",
"spacegroup": 198
},
{
"id": "mp-1259911",
"created_at": "2022-09-04T14:46:24.697743Z",
"structure_string": "Ti4 Zn6 Si8 O28\n1.0\n3.855840 8.349884 0.000000\n-3.855840 8.349884 0.000000\n0.000000 5.185816 8.321376\nTi Zn Si O\n4 6 8 28\ndirect\n0.814121 0.185879 0.750000 Ti\n0.185879 0.814121 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.072511 0.283866 0.088817 Zn\n0.716134 0.927489 0.411183 Zn\n0.283866 0.072511 0.588817 Zn\n0.393881 0.606119 0.750000 Zn\n0.927489 0.716134 0.911183 Zn\n0.606119 0.393881 0.250000 Zn\n0.523963 0.107155 0.711457 Si\n0.107155 0.523963 0.211457 Si\n0.524661 0.234046 0.099381 Si\n0.234046 0.524661 0.599381 Si\n0.892845 0.476037 0.788543 Si\n0.475339 0.765954 0.900619 Si\n0.765954 0.475339 0.400619 Si\n0.476037 0.892845 0.288543 Si\n0.842170 0.289222 0.339339 O\n0.943976 0.890073 0.413792 O\n0.458746 0.646542 0.089282 O\n0.890073 0.943976 0.913792 O\n0.258681 0.939890 0.324003 O\n0.051587 0.512068 0.623869 O\n0.646542 0.458746 0.589282 O\n0.060110 0.741319 0.175997 O\n0.948413 0.487932 0.376131 O\n0.643140 0.666484 0.265669 O\n0.056024 0.109927 0.586208 O\n0.741319 0.060110 0.675997 O\n0.487932 0.948413 0.876131 O\n0.289222 0.842170 0.839339 O\n0.666484 0.643140 0.765669 O\n0.939890 0.258681 0.824003 O\n0.896870 0.512282 0.933996 O\n0.356860 0.333516 0.734331 O\n0.487718 0.103130 0.566004 O\n0.333516 0.356860 0.234331 O\n0.512068 0.051587 0.123869 O\n0.109927 0.056024 0.086208 O\n0.512282 0.896870 0.433996 O\n0.541254 0.353458 0.910718 O\n0.103130 0.487718 0.066004 O\n0.353458 0.541254 0.410718 O\n0.710778 0.157830 0.160661 O\n0.157830 0.710778 0.660661 O\n",
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"elements": [
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"Si",
"O"
],
"chemical_system": "O-Si-Ti-Zn",
"density": 3.894196231132281,
"density_atomic": 0.08584860521768309,
"volume": 535.8269931510189,
"volume_molar": 7.014838208180416,
"formula_full": "Ti4 Zn6 Si8 O28",
"formula_reduced": "Ti2Zn3(Si2O7)2",
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"energy": -349.41453257,
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"total_magnetization": 5.78e-05,
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"updated_at": "2021-11-28T01:37:34.942000Z",
"spacegroup": 15
}
]
}