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{
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"results": [
{
"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",
"nsites": 26,
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"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.759115231605815,
"density_atomic": 0.08476957829082364,
"volume": 306.7138061109656,
"volume_molar": 7.104129667059934,
"formula_full": "Na3 Li3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -188.783342,
"energy_per_atom": -7.26089776923077,
"energy_above_hull": null,
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"energy_uncorrected": -175.829342,
"band_gap": 3.4453,
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"is_magnetic": true,
"total_magnetization": 10.0015223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.969000Z",
"spacegroup": 1
},
{
"id": "mp-1351567",
"created_at": "2022-09-04T14:48:29.151320Z",
"structure_string": "Cu1 H44 C12 N8 Cl2 O10\n1.0\n-9.595281 0.000000 0.000000\n-0.513032 -9.605972 0.000000\n4.797736 2.326641 8.074682\nCu H C N Cl O\n1 44 12 8 2 10\ndirect\n0.000000 0.500000 0.000000 Cu\n0.965734 0.381724 0.245775 H\n0.034266 0.618276 0.754225 H\n0.137383 0.298841 0.088076 H\n0.862617 0.701159 0.911924 H\n0.682336 0.623256 0.257968 H\n0.317664 0.376744 0.742032 H\n0.803546 0.689028 0.312526 H\n0.196454 0.310972 0.687474 H\n0.769655 0.313686 0.056665 H\n0.230345 0.686314 0.943335 H\n0.806580 0.364905 0.897554 H\n0.193420 0.635095 0.102446 H\n0.321058 0.202999 0.409548 H\n0.678942 0.797001 0.590452 H\n0.225223 0.091591 0.499908 H\n0.774777 0.908409 0.500092 H\n0.366966 0.169334 0.094912 H\n0.633034 0.830666 0.905088 H\n0.328021 0.052407 0.986533 H\n0.671979 0.947593 0.013467 H\n0.494763 0.342196 0.894454 H\n0.505237 0.657804 0.105546 H\n0.547704 0.502964 0.828866 H\n0.452296 0.497036 0.171134 H\n0.627825 0.350417 0.413818 H\n0.372175 0.649583 0.586182 H\n0.623950 0.508055 0.556074 H\n0.376050 0.491945 0.443926 H\n0.986837 0.141235 0.362823 H\n0.013163 0.858765 0.637177 H\n0.836586 0.139055 0.303831 H\n0.163414 0.860945 0.696169 H\n0.701101 0.132869 0.786227 H\n0.298899 0.867131 0.213773 H\n0.909140 0.136555 0.639391 H\n0.090860 0.863445 0.360609 H\n0.824304 0.507455 0.634603 H\n0.175696 0.492545 0.365397 H\n0.979349 0.350451 0.552399 H\n0.020651 0.649549 0.447601 H\n0.500827 0.131358 0.704198 H\n0.499173 0.868642 0.295802 H\n0.560537 0.136587 0.498364 H\n0.439463 0.863413 0.501636 H\n0.574322 0.384195 0.790525 C\n0.425678 0.615805 0.209475 C\n0.650553 0.389056 0.515065 C\n0.349447 0.610944 0.484935 C\n0.858361 0.178167 0.405393 C\n0.141639 0.821833 0.594607 C\n0.780925 0.173993 0.681148 C\n0.219075 0.826007 0.318852 C\n0.851544 0.388751 0.593881 C\n0.148456 0.611249 0.406119 C\n0.581346 0.173690 0.600895 C\n0.418654 0.826310 0.399105 C\n0.746045 0.334124 0.736650 N\n0.253955 0.665876 0.263350 N\n0.540890 0.333787 0.656174 N\n0.459110 0.666213 0.343826 N\n0.824326 0.338411 0.454896 N\n0.175674 0.661589 0.545104 N\n0.753204 0.118391 0.543555 N\n0.246796 0.881609 0.456445 N\n0.548871 0.191981 0.178400 Cl\n0.451129 0.808019 0.821600 Cl\n0.054070 0.388061 0.136265 O\n0.945930 0.611939 0.863735 O\n0.799547 0.613754 0.226079 O\n0.200453 0.386246 0.773921 O\n0.850774 0.351849 0.969198 O\n0.149226 0.648151 0.030802 O\n0.220504 0.197266 0.510610 O\n0.779496 0.802734 0.489390 O\n0.293418 0.154837 0.051254 O\n0.706582 0.845163 0.948746 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.3274711640877244,
"density_atomic": 0.10345852521110674,
"volume": 744.2595942952191,
"volume_molar": 5.820826024449743,
"formula_full": "Cu1 H44 C12 N8 Cl2 O10",
"formula_reduced": "CuH44C12N8(ClO5)2",
"formula_anonymous": "AB2C8D10E12F44",
"energy": -268.91636795,
"energy_per_atom": -3.492420362987013,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -262.04636795,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.9796157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.768000Z",
"spacegroup": 2
},
{
"id": "mp-1199396",
"created_at": "2022-09-04T14:48:28.821808Z",
"structure_string": "Cu8 H96 C24 S24 N48 Cl8\n1.0\n13.840143 0.000000 0.000000\n0.000000 13.840143 0.000000\n0.000000 -0.000000 13.984672\nCu H C S N Cl\n8 96 24 24 48 8\ndirect\n0.471384 0.152564 0.338697 Cu\n0.528616 0.847436 0.838697 Cu\n0.652564 0.028616 0.588697 Cu\n0.347436 0.971384 0.088697 Cu\n0.847436 0.528616 0.161303 Cu\n0.152564 0.471384 0.661303 Cu\n0.028616 0.652564 0.411303 Cu\n0.971384 0.347436 0.911303 Cu\n0.519747 0.456435 0.375872 H\n0.480253 0.543565 0.875872 H\n0.956435 0.980253 0.625872 H\n0.043565 0.019747 0.125872 H\n0.543565 0.480253 0.124128 H\n0.456435 0.519747 0.624128 H\n0.980253 0.956435 0.374128 H\n0.019747 0.043565 0.874128 H\n0.539116 0.335287 0.340423 H\n0.460884 0.664713 0.840423 H\n0.835287 0.960884 0.590423 H\n0.164713 0.039116 0.090423 H\n0.664713 0.460884 0.159577 H\n0.335287 0.539116 0.659577 H\n0.960884 0.835287 0.409577 H\n0.039116 0.164713 0.909577 H\n0.494619 0.827333 0.404615 H\n0.505381 0.172667 0.904615 H\n0.327333 0.005381 0.654615 H\n0.672667 0.994619 0.154615 H\n0.172667 0.505381 0.095385 H\n0.827333 0.494619 0.595385 H\n0.005381 0.327333 0.345385 H\n0.994619 0.672667 0.845385 H\n0.501413 0.954705 0.406823 H\n0.498587 0.045295 0.906823 H\n0.454705 0.998587 0.656823 H\n0.545295 0.001413 0.156823 H\n0.045295 0.498587 0.093177 H\n0.954705 0.501413 0.593177 H\n0.998587 0.454705 0.343177 H\n0.001413 0.545295 0.843177 H\n0.638730 0.269860 0.020114 H\n0.361270 0.730140 0.520114 H\n0.769860 0.861270 0.270114 H\n0.230140 0.138730 0.770114 H\n0.730140 0.361270 0.479886 H\n0.269860 0.638730 0.979886 H\n0.861270 0.769860 0.729886 H\n0.138730 0.230140 0.229886 H\n0.718748 0.211269 0.098998 H\n0.281252 0.788731 0.598998 H\n0.711269 0.781252 0.348998 H\n0.288731 0.218748 0.848998 H\n0.788731 0.281252 0.401002 H\n0.211269 0.718748 0.901002 H\n0.781252 0.711269 0.651002 H\n0.218748 0.288731 0.151002 H\n0.412639 0.748968 0.292511 H\n0.587361 0.251032 0.792511 H\n0.248968 0.087361 0.542511 H\n0.751032 0.912639 0.042511 H\n0.251032 0.587361 0.207489 H\n0.748968 0.412639 0.707489 H\n0.087361 0.248968 0.457489 H\n0.912639 0.751032 0.957489 H\n0.349952 0.813312 0.201042 H\n0.650048 0.186688 0.701042 H\n0.313312 0.150048 0.451042 H\n0.686688 0.849952 0.951042 H\n0.186688 0.650048 0.298958 H\n0.813312 0.349952 0.798958 H\n0.150048 0.313312 0.548958 H\n0.849952 0.686688 0.048958 H\n0.485135 0.299923 0.064066 H\n0.514865 0.700077 0.564066 H\n0.799923 0.014865 0.314066 H\n0.200077 0.985135 0.814066 H\n0.700077 0.514865 0.435934 H\n0.299923 0.485135 0.935934 H\n0.014865 0.799923 0.685934 H\n0.985135 0.200077 0.185934 H\n0.443446 0.268326 0.180428 H\n0.556554 0.731674 0.680428 H\n0.768326 0.056554 0.430428 H\n0.231674 0.943446 0.930428 H\n0.731674 0.556554 0.319572 H\n0.268326 0.443446 0.819572 H\n0.056554 0.768326 0.569572 H\n0.943446 0.231674 0.069572 H\n0.369035 0.515151 0.396807 H\n0.630965 0.484849 0.896807 H\n0.015151 0.130965 0.646807 H\n0.984849 0.869035 0.146807 H\n0.484849 0.630965 0.103193 H\n0.515151 0.369035 0.603193 H\n0.130965 0.015151 0.353193 H\n0.869035 0.984849 0.853193 H\n0.268352 0.438215 0.386099 H\n0.731648 0.561785 0.886099 H\n0.938215 0.231648 0.636099 H\n0.061784 0.768352 0.136099 H\n0.561785 0.731648 0.113901 H\n0.438215 0.268352 0.613901 H\n0.231648 0.938215 0.363901 H\n0.768352 0.061784 0.863901 H\n0.583839 0.234116 0.152252 C\n0.416161 0.765884 0.652252 C\n0.734116 0.916161 0.402252 C\n0.265884 0.083839 0.902252 C\n0.765884 0.416161 0.347748 C\n0.234116 0.583839 0.847748 C\n0.916161 0.734116 0.597748 C\n0.083839 0.265884 0.097748 C\n0.425745 0.895969 0.294993 C\n0.574255 0.104031 0.794993 C\n0.395969 0.074255 0.544993 C\n0.604031 0.925745 0.044993 C\n0.104031 0.574255 0.205007 C\n0.895969 0.425745 0.705007 C\n0.074255 0.395969 0.455007 C\n0.925745 0.604031 0.955007 C\n0.398011 0.374273 0.358726 C\n0.601989 0.625727 0.858726 C\n0.874273 0.101989 0.608726 C\n0.125727 0.898011 0.108726 C\n0.625727 0.601989 0.141274 C\n0.374273 0.398011 0.641274 C\n0.101989 0.874273 0.391274 C\n0.898011 0.125727 0.891274 C\n0.395826 0.006002 0.243110 S\n0.604174 0.993998 0.743110 S\n0.506002 0.104174 0.493110 S\n0.493998 0.895826 0.993110 S\n0.993998 0.604174 0.256890 S\n0.006002 0.395826 0.756890 S\n0.104174 0.506002 0.506890 S\n0.895826 0.493998 0.006890 S\n0.348135 0.264378 0.326249 S\n0.651865 0.735622 0.826249 S\n0.764378 0.151865 0.576249 S\n0.235622 0.848135 0.076249 S\n0.735622 0.651865 0.173751 S\n0.264378 0.348135 0.673751 S\n0.151865 0.764378 0.423751 S\n0.848135 0.235622 0.923751 S\n0.610863 0.183497 0.261475 S\n0.389137 0.816503 0.761475 S\n0.683497 0.889137 0.511475 S\n0.316503 0.110863 0.011475 S\n0.816503 0.389137 0.238525 S\n0.183497 0.610863 0.738525 S\n0.889137 0.683497 0.488525 S\n0.110863 0.316503 0.988525 S\n0.493244 0.389878 0.358921 N\n0.506756 0.610122 0.858921 N\n0.889878 0.006756 0.608921 N\n0.110122 0.993244 0.108921 N\n0.610122 0.506756 0.141079 N\n0.389878 0.493244 0.641079 N\n0.006756 0.889878 0.391079 N\n0.993244 0.110122 0.891079 N\n0.477630 0.892748 0.375037 N\n0.522370 0.107252 0.875037 N\n0.392748 0.022370 0.625037 N\n0.607252 0.977630 0.125037 N\n0.107252 0.522370 0.124963 N\n0.892748 0.477630 0.624963 N\n0.022370 0.392748 0.374963 N\n0.977630 0.607252 0.874963 N\n0.652056 0.237399 0.084583 N\n0.347944 0.762601 0.584583 N\n0.737399 0.847944 0.334583 N\n0.262601 0.152056 0.834583 N\n0.762601 0.347944 0.415417 N\n0.237399 0.652056 0.915417 N\n0.847944 0.737399 0.665417 N\n0.152056 0.262601 0.165417 N\n0.398102 0.812186 0.256178 N\n0.601898 0.187814 0.756178 N\n0.312186 0.101898 0.506178 N\n0.687814 0.898102 0.006178 N\n0.187814 0.601898 0.243822 N\n0.812186 0.398102 0.743822 N\n0.101898 0.312186 0.493822 N\n0.898102 0.687814 0.993822 N\n0.497537 0.272054 0.130801 N\n0.502463 0.727946 0.630801 N\n0.772054 0.002463 0.380801 N\n0.227946 0.997537 0.880801 N\n0.727946 0.502463 0.369199 N\n0.272054 0.497537 0.869199 N\n0.002463 0.772054 0.619199 N\n0.997537 0.227946 0.119199 N\n0.340606 0.447810 0.382976 N\n0.659394 0.552190 0.882976 N\n0.947810 0.159394 0.632976 N\n0.052190 0.840606 0.132976 N\n0.552190 0.659394 0.117024 N\n0.447810 0.340606 0.617024 N\n0.159394 0.947810 0.367024 N\n0.840606 0.052190 0.867024 N\n0.531841 0.350033 0.910534 Cl\n0.468159 0.649967 0.410534 Cl\n0.850033 0.968159 0.160534 Cl\n0.149967 0.031841 0.660534 Cl\n0.649967 0.468159 0.589466 Cl\n0.350033 0.531841 0.089466 Cl\n0.968159 0.850033 0.839466 Cl\n0.031841 0.149967 0.339466 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.6234291994726844,
"density_atomic": 0.07764793231659214,
"volume": 2678.7577440172695,
"volume_molar": 7.755700094428868,
"formula_full": "Cu8 H96 C24 S24 N48 Cl8",
"formula_reduced": "CuH12C3S3N6Cl",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1185.52114635,
"energy_per_atom": -5.699620895913461,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1151.20914635,
"band_gap": 2.7636000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.216000Z",
"spacegroup": 96
},
{
"id": "mp-1195048",
"created_at": "2022-09-04T14:48:29.138613Z",
"structure_string": "Na2 Ca2 Mn6 Si10 H2 O30\n1.0\n0.003508 0.479991 -6.865250\n-7.779435 -0.257528 0.567074\n3.941448 11.463992 -0.361136\nNa Ca Mn Si H O\n2 2 6 10 2 30\ndirect\n0.362037 0.526877 0.860579 Na\n0.637963 0.473123 0.139421 Na\n0.281361 0.706450 0.474977 Ca\n0.718639 0.293550 0.525023 Ca\n0.133611 0.864147 0.056406 Mn\n0.866389 0.135853 0.943594 Mn\n0.063025 0.939628 0.348611 Mn\n0.936975 0.060372 0.651389 Mn\n0.170921 0.810194 0.766342 Mn\n0.829079 0.189806 0.233658 Mn\n0.356472 0.206900 0.945617 Si\n0.643528 0.793100 0.054383 Si\n0.422877 0.129617 0.673431 Si\n0.577123 0.870383 0.326569 Si\n0.214708 0.355564 0.551454 Si\n0.785292 0.644436 0.448546 Si\n0.299025 0.273818 0.278564 Si\n0.700975 0.726182 0.721436 Si\n0.119796 0.487952 0.146373 Si\n0.880204 0.512048 0.853627 Si\n0.477850 0.819538 0.891425 H\n0.522150 0.180462 0.108575 H\n0.555868 0.178716 0.998751 O\n0.444132 0.821284 0.001249 O\n0.178692 0.053068 0.936559 O\n0.821308 0.946932 0.063441 O\n0.418249 0.232917 0.817977 O\n0.581751 0.767083 0.182023 O\n0.249173 0.970391 0.647038 O\n0.750827 0.029609 0.352962 O\n0.358937 0.924251 0.383226 O\n0.641063 0.075749 0.616774 O\n0.378026 0.302064 0.626048 O\n0.621974 0.697936 0.373952 O\n0.167235 0.569700 0.611298 O\n0.832765 0.430300 0.388703 O\n0.032795 0.205923 0.529975 O\n0.967205 0.794077 0.470025 O\n0.335359 0.345610 0.421172 O\n0.664641 0.654390 0.578828 O\n0.134165 0.107660 0.236571 O\n0.865835 0.892340 0.763429 O\n0.486159 0.782791 0.792376 O\n0.513841 0.217209 0.207624 O\n0.235330 0.462721 0.257782 O\n0.764670 0.537279 0.742218 O\n0.076650 0.702333 0.176885 O\n0.923350 0.297667 0.823115 O\n0.069904 0.654930 0.880593 O\n0.930096 0.345070 0.119407 O\n0.282226 0.416094 0.029648 O\n0.717774 0.583906 0.970352 O\n",
"nsites": 52,
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"elements": [
"Na",
"Ca",
"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-Na-O-Si",
"density": 3.3447305663529026,
"density_atomic": 0.08595047158692178,
"volume": 604.9995891809897,
"volume_molar": 7.006524395750178,
"formula_full": "Na2 Ca2 Mn6 Si10 H2 O30",
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"id": "mp-699455",
"created_at": "2022-09-04T14:39:05.271750Z",
"structure_string": "Al6 P6 H18 C6 N2 O28\n1.0\n6.319435 6.580156 0.000000\n-6.319435 6.580156 0.000000\n0.000000 0.891977 8.735771\nAl P H C N O\n6 6 18 6 2 28\ndirect\n0.601742 0.562238 0.707547 Al\n0.562238 0.601742 0.207547 Al\n0.081744 0.815830 0.918589 Al\n0.815830 0.081744 0.418589 Al\n0.109760 0.326011 0.908343 Al\n0.326011 0.109760 0.408343 Al\n0.840318 0.561783 0.958179 P\n0.561783 0.840318 0.458179 P\n0.330226 0.578500 0.957421 P\n0.578500 0.330226 0.457421 P\n0.053789 0.080560 0.675923 P\n0.080560 0.053789 0.175923 P\n0.691673 0.923359 0.844845 H\n0.923359 0.691673 0.344845 H\n0.503724 0.877826 0.894987 H\n0.877826 0.503724 0.394987 H\n0.952176 0.401271 0.609290 H\n0.401271 0.952176 0.109290 H\n0.783326 0.144437 0.934441 H\n0.633120 0.271935 0.907609 H\n0.220467 0.686668 0.596448 H\n0.144437 0.783326 0.434441 H\n0.271935 0.633120 0.407609 H\n0.686668 0.220467 0.096448 H\n0.545252 0.032098 0.764762 H\n0.032098 0.545252 0.264762 H\n0.377570 0.328156 0.806865 H\n0.328156 0.377570 0.306865 H\n0.305577 0.200184 0.727466 H\n0.200184 0.305577 0.227466 H\n0.579213 0.967871 0.867924 C\n0.967871 0.579213 0.367924 C\n0.675612 0.181411 0.983485 C\n0.181411 0.675612 0.483485 C\n0.044210 0.474818 0.612344 C\n0.474818 0.044210 0.112344 C\n0.574803 0.060709 0.996319 N\n0.060709 0.574803 0.496319 N\n0.935428 0.697827 0.953785 O\n0.697827 0.935428 0.453785 O\n0.931487 0.419417 0.974842 O\n0.758781 0.569703 0.808295 O\n0.419417 0.931487 0.474842 O\n0.569703 0.758781 0.308295 O\n0.572423 0.724233 0.594991 O\n0.724233 0.572423 0.094991 O\n0.621620 0.409968 0.596122 O\n0.925026 0.094768 0.570769 O\n0.252253 0.718782 0.889877 O\n0.448081 0.521193 0.835855 O\n0.053350 0.921449 0.749870 O\n0.409968 0.621620 0.096122 O\n0.094768 0.925026 0.070769 O\n0.718782 0.252253 0.389877 O\n0.521193 0.448081 0.335855 O\n0.921449 0.053350 0.249870 O\n0.456389 0.224029 0.506270 O\n0.224029 0.456389 0.006270 O\n0.310111 0.246297 0.826147 O\n0.246297 0.310111 0.326147 O\n0.202881 0.109647 0.587885 O\n0.109647 0.202881 0.087885 O\n0.024777 0.190181 0.799453 O\n0.190181 0.024777 0.299453 O\n0.127457 0.462730 0.722787 O\n0.462730 0.127457 0.222787 O\n",
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"updated_at": "2021-11-28T01:34:38.252000Z",
"spacegroup": 9
},
{
"id": "mp-1221464",
"created_at": "2022-09-04T14:39:05.342729Z",
"structure_string": "Na2 Ca5 Ti1 Si4 O16 F2\n1.0\n-5.809622 0.000000 0.000000\n-0.005923 -7.440916 0.000000\n1.939382 1.875309 9.406853\nNa Ca Ti Si O F\n2 5 1 4 16 2\ndirect\n0.998457 0.499684 0.000865 Na\n0.778504 0.593326 0.366081 Na\n0.509030 0.763871 0.012528 Ca\n0.497338 0.235523 0.990636 Ca\n0.792899 0.088560 0.360701 Ca\n0.208325 0.909164 0.638770 Ca\n0.210567 0.410045 0.634895 Ca\n0.001829 0.999927 0.996769 Ti\n0.250864 0.352556 0.283059 Si\n0.749198 0.646965 0.716213 Si\n0.249967 0.786225 0.278339 Si\n0.746814 0.214474 0.721130 Si\n0.751427 0.031754 0.105632 O\n0.248437 0.967782 0.896000 O\n0.527901 0.845053 0.320753 O\n0.466823 0.163605 0.674068 O\n0.522809 0.326336 0.355906 O\n0.473622 0.664431 0.645887 O\n0.216977 0.559716 0.245008 O\n0.785605 0.441002 0.757908 O\n0.164450 0.828331 0.116234 O\n0.832326 0.168581 0.882278 O\n0.090086 0.870694 0.389450 O\n0.919609 0.139690 0.613881 O\n0.192703 0.221645 0.123101 O\n0.806312 0.780957 0.876053 O\n0.075184 0.327698 0.387763 O\n0.941606 0.665926 0.620554 O\n0.683669 0.518543 0.104912 F\n0.306661 0.477936 0.884623 F\n",
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"formula_full": "Na2 Ca5 Ti1 Si4 O16 F2",
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},
{
"id": "mp-1181798",
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"structure_string": "K4 Na4 Ti4 H8 O12 F16\n1.0\n11.071314 0.427966 0.000000\n-2.371897 10.087969 0.000000\n0.000000 0.000000 6.419980\nK Na Ti H O F\n4 4 4 8 12 16\ndirect\n0.365692 0.347786 0.664756 K\n0.634308 0.152214 0.164756 K\n0.634308 0.652214 0.335244 K\n0.365692 0.847786 0.835244 K\n0.099689 0.720368 0.433014 Na\n0.900311 0.779632 0.933014 Na\n0.900311 0.279632 0.566986 Na\n0.099689 0.220368 0.066986 Na\n0.151750 0.519844 0.940075 Ti\n0.848250 0.980156 0.440075 Ti\n0.848250 0.480156 0.059925 Ti\n0.151750 0.019844 0.559925 Ti\n0.356245 0.948184 0.361756 H\n0.643755 0.551816 0.861756 H\n0.643755 0.051816 0.638244 H\n0.356245 0.448184 0.138244 H\n0.005167 0.492500 0.444092 H\n0.994833 0.007500 0.944092 H\n0.994833 0.507500 0.555908 H\n0.005167 0.992500 0.055908 H\n0.446114 0.925688 0.255405 O\n0.553886 0.574312 0.755405 O\n0.553886 0.074312 0.744595 O\n0.446114 0.425688 0.244595 O\n0.274400 0.452006 0.027494 O\n0.725600 0.047994 0.527494 O\n0.725600 0.547994 0.972506 O\n0.274400 0.952006 0.472506 O\n0.479037 0.828033 0.365564 O\n0.520963 0.671967 0.865564 O\n0.520963 0.171967 0.634436 O\n0.479037 0.328033 0.134436 O\n0.026820 0.423567 0.138579 F\n0.973180 0.076433 0.638579 F\n0.973180 0.576433 0.861421 F\n0.026820 0.923567 0.361421 F\n0.214085 0.620382 0.705135 F\n0.785915 0.879618 0.205135 F\n0.785915 0.379618 0.294865 F\n0.214085 0.120382 0.794865 F\n0.176171 0.670341 0.115196 F\n0.823829 0.829659 0.615196 F\n0.823829 0.329659 0.884804 F\n0.176171 0.170341 0.384804 F\n0.092280 0.368754 0.766380 F\n0.907720 0.131246 0.266380 F\n0.907720 0.631246 0.233620 F\n0.092280 0.868754 0.733620 F\n",
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]
}